Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6316. 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 08-Dec-2015 ****************************************** %chk=D:\Transition states\Tut part 2\b.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity integral=gri d=ultrafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,18=20,38=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=2,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.01128 0.29211 -0.25659 H 0.01069 1.36757 -0.27641 C 0.03954 -0.33377 0.98258 H 0.06019 0.23107 1.89373 H 0.04152 -1.40469 1.06364 C -0.01628 -0.37902 -1.47187 H -0.03753 0.15185 -2.40321 H -0.01708 -1.4522 -1.51342 C -2.15477 -0.58961 -0.39879 H -2.16911 -1.66514 -0.39255 C -2.11473 0.06564 0.82478 H -2.09848 -0.47723 1.74928 H -2.09887 1.13809 0.87988 C -2.17751 0.05224 -1.62988 H -2.20838 -0.50068 -2.54802 H -2.16479 1.12402 -1.6974 Add virtual bond connecting atoms C9 and C1 Dist= 4.43D+00. Add virtual bond connecting atoms C11 and C3 Dist= 4.15D+00. Add virtual bond connecting atoms H12 and C3 Dist= 4.30D+00. Add virtual bond connecting atoms H12 and H4 Dist= 4.30D+00. Add virtual bond connecting atoms C14 and C6 Dist= 4.18D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0756 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3885 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3885 calculate D2E/DX2 analytically ! ! R4 R(1,9) 2.3429 calculate D2E/DX2 analytically ! ! R5 R(3,4) 1.0722 calculate D2E/DX2 analytically ! ! R6 R(3,5) 1.074 calculate D2E/DX2 analytically ! ! R7 R(3,11) 2.1967 calculate D2E/DX2 analytically ! ! R8 R(3,12) 2.2759 calculate D2E/DX2 analytically ! ! R9 R(4,12) 2.2765 calculate D2E/DX2 analytically ! ! R10 R(6,7) 1.0722 calculate D2E/DX2 analytically ! ! R11 R(6,8) 1.074 calculate D2E/DX2 analytically ! ! R12 R(6,14) 2.2095 calculate D2E/DX2 analytically ! ! R13 R(9,10) 1.0756 calculate D2E/DX2 analytically ! ! R14 R(9,11) 1.3885 calculate D2E/DX2 analytically ! ! R15 R(9,14) 1.3885 calculate D2E/DX2 analytically ! ! R16 R(11,12) 1.0722 calculate D2E/DX2 analytically ! ! R17 R(11,13) 1.074 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.0722 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.074 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 117.8473 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 117.8473 calculate D2E/DX2 analytically ! ! A3 A(2,1,9) 112.002 calculate D2E/DX2 analytically ! ! A4 A(3,1,6) 124.3054 calculate D2E/DX2 analytically ! ! A5 A(3,1,9) 84.4539 calculate D2E/DX2 analytically ! ! A6 A(6,1,9) 75.324 calculate D2E/DX2 analytically ! ! A7 A(1,3,4) 121.4197 calculate D2E/DX2 analytically ! ! A8 A(1,3,5) 121.1212 calculate D2E/DX2 analytically ! ! A9 A(1,3,11) 80.4433 calculate D2E/DX2 analytically ! ! A10 A(1,3,12) 108.0553 calculate D2E/DX2 analytically ! ! A11 A(4,3,5) 117.4591 calculate D2E/DX2 analytically ! ! A12 A(4,3,11) 89.0917 calculate D2E/DX2 analytically ! ! A13 A(5,3,11) 100.8674 calculate D2E/DX2 analytically ! ! A14 A(5,3,12) 85.0349 calculate D2E/DX2 analytically ! ! A15 A(1,6,7) 121.4197 calculate D2E/DX2 analytically ! ! A16 A(1,6,8) 121.1212 calculate D2E/DX2 analytically ! ! A17 A(1,6,14) 89.2929 calculate D2E/DX2 analytically ! ! A18 A(7,6,8) 117.4591 calculate D2E/DX2 analytically ! ! A19 A(7,6,14) 79.7385 calculate D2E/DX2 analytically ! ! A20 A(8,6,14) 101.0426 calculate D2E/DX2 analytically ! ! A21 A(1,9,10) 112.8463 calculate D2E/DX2 analytically ! ! A22 A(1,9,11) 75.0652 calculate D2E/DX2 analytically ! ! A23 A(1,9,14) 83.9725 calculate D2E/DX2 analytically ! ! A24 A(10,9,11) 117.8473 calculate D2E/DX2 analytically ! ! A25 A(10,9,14) 117.8473 calculate D2E/DX2 analytically ! ! A26 A(11,9,14) 124.3054 calculate D2E/DX2 analytically ! ! A27 A(3,11,9) 90.3309 calculate D2E/DX2 analytically ! ! A28 A(3,11,13) 99.404 calculate D2E/DX2 analytically ! ! A29 A(9,11,12) 121.4197 calculate D2E/DX2 analytically ! ! A30 A(9,11,13) 121.1212 calculate D2E/DX2 analytically ! ! A31 A(12,11,13) 117.4591 calculate D2E/DX2 analytically ! ! A32 A(4,12,11) 84.9262 calculate D2E/DX2 analytically ! ! A33 A(6,14,9) 80.2327 calculate D2E/DX2 analytically ! ! A34 A(6,14,15) 89.3551 calculate D2E/DX2 analytically ! ! A35 A(6,14,16) 100.8181 calculate D2E/DX2 analytically ! ! A36 A(9,14,15) 121.4197 calculate D2E/DX2 analytically ! ! A37 A(9,14,16) 121.1212 calculate D2E/DX2 analytically ! ! A38 A(15,14,16) 117.4591 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 0.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 180.0 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,11) 83.0106 calculate D2E/DX2 analytically ! ! D4 D(2,1,3,12) 84.8089 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,4) 180.0 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,5) 0.0 calculate D2E/DX2 analytically ! ! D7 D(6,1,3,11) -96.9894 calculate D2E/DX2 analytically ! ! D8 D(6,1,3,12) -95.1911 calculate D2E/DX2 analytically ! ! D9 D(9,1,3,4) -111.9873 calculate D2E/DX2 analytically ! ! D10 D(9,1,3,5) 68.0127 calculate D2E/DX2 analytically ! ! D11 D(9,1,3,11) -28.9766 calculate D2E/DX2 analytically ! ! D12 D(9,1,3,12) -27.1783 calculate D2E/DX2 analytically ! ! D13 D(2,1,6,7) 0.0 calculate D2E/DX2 analytically ! ! D14 D(2,1,6,8) 180.0 calculate D2E/DX2 analytically ! ! D15 D(2,1,6,14) -77.5079 calculate D2E/DX2 analytically ! ! D16 D(3,1,6,7) 180.0 calculate D2E/DX2 analytically ! ! D17 D(3,1,6,8) 0.0 calculate D2E/DX2 analytically ! ! D18 D(3,1,6,14) 102.4921 calculate D2E/DX2 analytically ! ! D19 D(9,1,6,7) 107.4358 calculate D2E/DX2 analytically ! ! D20 D(9,1,6,8) -72.5642 calculate D2E/DX2 analytically ! ! D21 D(9,1,6,14) 29.9279 calculate D2E/DX2 analytically ! ! D22 D(2,1,9,10) 179.2801 calculate D2E/DX2 analytically ! ! D23 D(2,1,9,11) -66.3751 calculate D2E/DX2 analytically ! ! D24 D(2,1,9,14) 61.5561 calculate D2E/DX2 analytically ! ! D25 D(3,1,9,10) -62.8838 calculate D2E/DX2 analytically ! ! D26 D(3,1,9,11) 51.4609 calculate D2E/DX2 analytically ! ! D27 D(3,1,9,14) 179.3921 calculate D2E/DX2 analytically ! ! D28 D(6,1,9,10) 64.7623 calculate D2E/DX2 analytically ! ! D29 D(6,1,9,11) 179.1071 calculate D2E/DX2 analytically ! ! D30 D(6,1,9,14) -52.9617 calculate D2E/DX2 analytically ! ! D31 D(1,3,11,9) 54.4513 calculate D2E/DX2 analytically ! ! D32 D(1,3,11,13) -67.2073 calculate D2E/DX2 analytically ! ! D33 D(4,3,11,9) 176.5497 calculate D2E/DX2 analytically ! ! D34 D(4,3,11,13) 54.8912 calculate D2E/DX2 analytically ! ! D35 D(5,3,11,9) -65.6396 calculate D2E/DX2 analytically ! ! D36 D(5,3,11,13) 172.7018 calculate D2E/DX2 analytically ! ! D37 D(11,4,12,3) 59.7813 calculate D2E/DX2 analytically ! ! D38 D(1,6,14,9) -55.7247 calculate D2E/DX2 analytically ! ! D39 D(1,6,14,15) -177.7938 calculate D2E/DX2 analytically ! ! D40 D(1,6,14,16) 64.3446 calculate D2E/DX2 analytically ! ! D41 D(7,6,14,9) -177.8688 calculate D2E/DX2 analytically ! ! D42 D(7,6,14,15) 60.0621 calculate D2E/DX2 analytically ! ! D43 D(7,6,14,16) -57.7995 calculate D2E/DX2 analytically ! ! D44 D(8,6,14,9) 65.8919 calculate D2E/DX2 analytically ! ! D45 D(8,6,14,15) -56.1772 calculate D2E/DX2 analytically ! ! D46 D(8,6,14,16) -174.0388 calculate D2E/DX2 analytically ! ! D47 D(1,9,11,3) -29.4804 calculate D2E/DX2 analytically ! ! D48 D(1,9,11,12) -108.2734 calculate D2E/DX2 analytically ! ! D49 D(1,9,11,13) 71.7266 calculate D2E/DX2 analytically ! ! D50 D(10,9,11,3) 78.793 calculate D2E/DX2 analytically ! ! D51 D(10,9,11,12) 0.0 calculate D2E/DX2 analytically ! ! D52 D(10,9,11,13) 180.0 calculate D2E/DX2 analytically ! ! D53 D(14,9,11,3) -101.207 calculate D2E/DX2 analytically ! ! D54 D(14,9,11,12) -180.0 calculate D2E/DX2 analytically ! ! D55 D(14,9,11,13) 0.0 calculate D2E/DX2 analytically ! ! D56 D(1,9,14,6) 29.4995 calculate D2E/DX2 analytically ! ! D57 D(1,9,14,15) 112.6916 calculate D2E/DX2 analytically ! ! D58 D(1,9,14,16) -67.3084 calculate D2E/DX2 analytically ! ! D59 D(10,9,14,6) -83.1921 calculate D2E/DX2 analytically ! ! D60 D(10,9,14,15) 0.0 calculate D2E/DX2 analytically ! ! D61 D(10,9,14,16) 180.0 calculate D2E/DX2 analytically ! ! D62 D(11,9,14,6) 96.8079 calculate D2E/DX2 analytically ! ! D63 D(11,9,14,15) 180.0 calculate D2E/DX2 analytically ! ! D64 D(11,9,14,16) 0.0 calculate D2E/DX2 analytically ! ! D65 D(9,11,12,4) 108.9599 calculate D2E/DX2 analytically ! ! D66 D(13,11,12,4) -71.0401 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.011278 0.292109 -0.256592 2 1 0 0.010688 1.367571 -0.276408 3 6 0 0.039542 -0.333768 0.982579 4 1 0 0.060192 0.231072 1.893730 5 1 0 0.041524 -1.404686 1.063640 6 6 0 -0.016275 -0.379022 -1.471867 7 1 0 -0.037526 0.151848 -2.403206 8 1 0 -0.017081 -1.452200 -1.513423 9 6 0 -2.154769 -0.589608 -0.398786 10 1 0 -2.169108 -1.665138 -0.392551 11 6 0 -2.114734 0.065635 0.824783 12 1 0 -2.098476 -0.477228 1.749284 13 1 0 -2.098872 1.138087 0.879881 14 6 0 -2.177512 0.052241 -1.629875 15 1 0 -2.208379 -0.500677 -2.548024 16 1 0 -2.164786 1.124024 -1.697405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075644 0.000000 3 C 1.388549 2.116704 0.000000 4 H 2.151745 2.450220 1.072226 0.000000 5 H 2.150126 3.079300 1.073983 1.834422 0.000000 6 C 1.388549 2.116704 2.455497 3.421302 2.735712 7 H 2.151745 2.450220 3.421302 4.298778 3.801062 8 H 2.150126 3.079300 2.735712 3.801062 2.578166 9 C 2.342948 2.921426 2.605499 3.291686 2.761657 10 H 2.933153 3.736619 2.922612 3.713822 2.659929 11 C 2.395953 2.724899 2.196663 2.429057 2.620753 12 H 3.011060 3.457641 2.275860 2.276488 2.431026 13 H 2.541650 2.416591 2.598023 2.551887 3.328778 14 C 2.595042 2.889668 3.448079 4.177929 3.781770 15 H 3.287255 3.684406 4.188814 5.040937 4.350105 16 H 2.739211 2.609834 3.763845 4.317886 4.345750 6 7 8 9 10 6 C 0.000000 7 H 1.072226 0.000000 8 H 1.073983 1.834422 0.000000 9 C 2.401876 3.008351 2.560506 0.000000 10 H 2.730148 3.447872 2.435758 1.075644 0.000000 11 C 3.142586 3.839550 3.488722 1.388549 2.116704 12 H 3.836798 4.678294 3.990994 2.151745 2.450220 13 H 3.488488 4.000060 4.095283 2.150126 3.079300 14 C 2.209502 2.277609 2.635216 1.388549 2.116704 15 H 2.445043 2.271423 2.603379 2.151745 2.450220 16 H 2.631751 2.443055 3.359080 2.150126 3.079300 11 12 13 14 15 11 C 0.000000 12 H 1.072226 0.000000 13 H 1.073983 1.834422 0.000000 14 C 2.455497 3.421302 2.735712 0.000000 15 H 3.421302 4.298778 3.801062 1.072226 0.000000 16 H 2.735712 3.801062 2.578166 1.073983 1.834422 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 0.549421 0.927204 0.451238 2 1 0 0.538236 0.919583 1.526797 3 6 0 1.664935 0.404603 -0.189530 4 1 0 2.491562 0.004967 0.364226 5 1 0 1.731475 0.385863 -1.261286 6 6 0 -0.552603 1.458998 -0.205120 7 1 0 -1.390627 1.850869 0.336934 8 1 0 -0.596844 1.492932 -1.277655 9 6 0 -0.557305 -0.930228 -0.451262 10 1 0 -0.564963 -0.929833 -1.526879 11 6 0 0.557642 -1.454366 0.189238 12 1 0 1.387237 -1.847443 -0.364775 13 1 0 0.620744 -1.480932 1.261037 14 6 0 -1.663016 -0.406566 0.205433 15 1 0 -2.500413 -0.013086 -0.336423 16 1 0 -1.710851 -0.380788 1.278041 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7586333 4.0555881 2.6060487 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 234.2122955829 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= 8.76D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724710. 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) = -231.527633846 A.U. after 14 cycles NFock= 14 Conv=0.34D-08 -V/T= 2.0009 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 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. 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 nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4701065. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 7.85D-02 1.40D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.21D-03 2.58D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.40D-05 1.82D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.34D-07 1.01D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.25D-09 1.00D-05. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.93D-11 6.86D-07. 31 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.20D-14 4.13D-08. 1 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 3.58D-16 2.90D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 302 with 51 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. ********************************************************************** 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 -- -11.17927 -11.17884 -11.16110 -11.16061 -11.15424 Alpha occ. eigenvalues -- -11.15353 -1.11132 -1.02210 -0.95624 -0.87120 Alpha occ. eigenvalues -- -0.76552 -0.76111 -0.65031 -0.63761 -0.61386 Alpha occ. eigenvalues -- -0.58563 -0.54687 -0.51488 -0.51427 -0.49735 Alpha occ. eigenvalues -- -0.49348 -0.28479 -0.25667 Alpha virt. eigenvalues -- 0.12597 0.20776 0.26148 0.26568 0.27239 Alpha virt. eigenvalues -- 0.30045 0.32062 0.33641 0.36419 0.37968 Alpha virt. eigenvalues -- 0.38062 0.38133 0.43785 0.52591 0.55070 Alpha virt. eigenvalues -- 0.57266 0.62001 0.87562 0.88060 0.92470 Alpha virt. eigenvalues -- 0.94216 0.96698 1.01417 1.03775 1.06717 Alpha virt. eigenvalues -- 1.06914 1.08940 1.10018 1.15550 1.18935 Alpha virt. eigenvalues -- 1.22735 1.29330 1.30048 1.32770 1.35253 Alpha virt. eigenvalues -- 1.35320 1.38449 1.41610 1.41989 1.42724 Alpha virt. eigenvalues -- 1.47850 1.56196 1.58569 1.65991 1.76336 Alpha virt. eigenvalues -- 1.82635 1.85310 2.09994 2.20982 2.33692 Alpha virt. eigenvalues -- 2.63201 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.460644 0.405959 0.472707 -0.046049 -0.050871 0.490022 2 H 0.405959 0.448326 -0.039429 -0.001296 0.001830 -0.037511 3 C 0.472707 -0.039429 5.344339 0.391912 0.395736 -0.093504 4 H -0.046049 -0.001296 0.391912 0.449781 -0.020354 0.002434 5 H -0.050871 0.001830 0.395736 -0.020354 0.456899 0.001870 6 C 0.490022 -0.037511 -0.093504 0.002434 0.001870 5.415333 7 H -0.045965 -0.001359 0.002436 -0.000044 0.000009 0.395890 8 H -0.052737 0.001865 0.001592 0.000013 0.001425 0.399936 9 C -0.196399 0.000754 -0.067457 0.000988 -0.000119 -0.109717 10 H 0.000781 0.000031 0.000902 0.000025 0.000607 0.000328 11 C -0.110280 0.000216 0.029133 -0.008116 -0.007486 -0.032182 12 H -0.001154 0.000091 -0.010914 -0.001986 -0.000475 0.000265 13 H -0.002591 0.000422 -0.009499 0.000002 0.000414 0.000834 14 C -0.068679 0.000824 -0.009380 0.000003 0.000219 0.025237 15 H 0.000954 0.000030 -0.000001 0.000000 0.000001 -0.007328 16 H -0.000266 0.000665 0.000227 0.000000 0.000004 -0.007182 7 8 9 10 11 12 1 C -0.045965 -0.052737 -0.196399 0.000781 -0.110280 -0.001154 2 H -0.001359 0.001865 0.000754 0.000031 0.000216 0.000091 3 C 0.002436 0.001592 -0.067457 0.000902 0.029133 -0.010914 4 H -0.000044 0.000013 0.000988 0.000025 -0.008116 -0.001986 5 H 0.000009 0.001425 -0.000119 0.000607 -0.007486 -0.000475 6 C 0.395890 0.399936 -0.109717 0.000328 -0.032182 0.000265 7 H 0.455457 -0.020059 -0.001313 0.000088 0.000264 -0.000001 8 H -0.020059 0.466424 -0.002049 0.000396 0.000812 -0.000006 9 C -0.001313 -0.002049 5.457411 0.406005 0.484288 -0.045721 10 H 0.000088 0.000396 0.406005 0.447940 -0.037534 -0.001371 11 C 0.000264 0.000812 0.484288 -0.037534 5.422507 0.395627 12 H -0.000001 -0.000006 -0.045721 -0.001371 0.395627 0.454541 13 H -0.000008 -0.000003 -0.052678 0.001861 0.400212 -0.019967 14 C -0.010660 -0.008152 0.477970 -0.039202 -0.093687 0.002440 15 H -0.001959 0.000041 -0.045876 -0.001309 0.002427 -0.000044 16 H -0.000428 0.000366 -0.050951 0.001829 0.001872 0.000009 13 14 15 16 1 C -0.002591 -0.068679 0.000954 -0.000266 2 H 0.000422 0.000824 0.000030 0.000665 3 C -0.009499 -0.009380 -0.000001 0.000227 4 H 0.000002 0.000003 0.000000 0.000000 5 H 0.000414 0.000219 0.000001 0.000004 6 C 0.000834 0.025237 -0.007328 -0.007182 7 H -0.000008 -0.010660 -0.001959 -0.000428 8 H -0.000003 -0.008152 0.000041 0.000366 9 C -0.052678 0.477970 -0.045876 -0.050951 10 H 0.001861 -0.039202 -0.001309 0.001829 11 C 0.400212 -0.093687 0.002427 0.001872 12 H -0.019967 0.002440 -0.000044 0.000009 13 H 0.466900 0.001671 0.000013 0.001415 14 C 0.001671 5.341582 0.391706 0.395552 15 H 0.000013 0.391706 0.449218 -0.020440 16 H 0.001415 0.395552 -0.020440 0.457283 Mulliken charges: 1 1 C -0.256076 2 H 0.218582 3 C -0.408801 4 H 0.232687 5 H 0.220292 6 C -0.444724 7 H 0.227652 8 H 0.210137 9 C -0.255135 10 H 0.218624 11 C -0.448074 12 H 0.228665 13 H 0.211001 14 C -0.407443 15 H 0.232566 16 H 0.220045 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.037494 3 C 0.044179 6 C -0.006935 9 C -0.036511 11 C -0.008407 14 C 0.045169 APT charges: 1 1 C -0.463715 2 H 0.428949 3 C -0.848284 4 H 0.508495 5 H 0.397127 6 C -0.877950 7 H 0.472903 8 H 0.384002 9 C -0.468810 10 H 0.431581 11 C -0.877023 12 H 0.473658 13 H 0.380121 14 C -0.847891 15 H 0.511844 16 H 0.394994 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.034767 3 C 0.057338 6 C -0.021044 9 C -0.037229 11 C -0.023245 14 C 0.058947 Electronic spatial extent (au): = 553.3889 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0054 Y= -0.0030 Z= 0.0000 Tot= 0.0062 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.5234 YY= -46.6642 ZZ= -35.6380 XY= -4.5734 XZ= -0.5724 YZ= -0.6148 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.0852 YY= -7.0557 ZZ= 3.9705 XY= -4.5734 XZ= -0.5724 YZ= -0.6148 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.1114 YYY= 0.0221 ZZZ= -0.0100 XYY= -0.0083 XXY= -0.0081 XXZ= -0.0223 XZZ= 0.0264 YZZ= -0.0061 YYZ= -0.1248 XYZ= -0.0454 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -337.8981 YYYY= -349.6642 ZZZZ= -91.9193 XXXY= -20.2922 XXXZ= 1.0473 YYYX= -17.6409 YYYZ= -1.0614 ZZZX= -1.4169 ZZZY= -1.6341 XXYY= -115.7860 XXZZ= -72.3365 YYZZ= -67.0333 XXYZ= -0.3406 YYXZ= -2.2699 ZZXY= -2.1596 N-N= 2.342122955829D+02 E-N=-1.006656812746D+03 KE= 2.313185356842D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 84.050 -6.784 64.572 -4.342 -6.796 50.954 Calling FoFJK, ICntrl= 100147 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 0.116971164 -0.007902171 -0.007095922 2 1 -0.000767648 -0.001154549 0.000136454 3 6 -0.024721558 0.026716873 -0.027725519 4 1 0.011286290 -0.000158731 -0.001195938 5 1 0.004404934 0.001163590 0.000010315 6 6 -0.008119173 0.029686779 0.017288016 7 1 0.016675551 0.000212138 0.000847375 8 1 0.004307924 0.001766027 -0.001404612 9 6 -0.115546026 0.008160430 0.003494456 10 1 0.000778661 0.001120337 -0.000129783 11 6 0.010708517 -0.027956223 -0.015151064 12 1 -0.017178187 -0.000043459 -0.000746061 13 1 -0.005619384 -0.001827033 0.001484371 14 6 0.021653762 -0.028881872 0.029039122 15 1 -0.010710840 0.000231008 0.001278337 16 1 -0.004123986 -0.001133143 -0.000129548 ------------------------------------------------------------------- Cartesian Forces: Max 0.116971164 RMS 0.026910334 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.048635674 RMS 0.009245015 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.06316 -0.00100 0.00831 0.01030 0.01193 Eigenvalues --- 0.01401 0.01533 0.01738 0.01957 0.02348 Eigenvalues --- 0.02443 0.02608 0.02897 0.03177 0.03308 Eigenvalues --- 0.04236 0.05806 0.06027 0.06118 0.06333 Eigenvalues --- 0.06646 0.07019 0.07710 0.08267 0.08603 Eigenvalues --- 0.09640 0.10215 0.10548 0.30538 0.34449 Eigenvalues --- 0.37465 0.38880 0.39036 0.39655 0.39694 Eigenvalues --- 0.39841 0.39884 0.40181 0.40462 0.40659 Eigenvalues --- 0.41344 0.49823 Eigenvectors required to have negative eigenvalues: R12 R7 D54 D51 D48 1 -0.47879 0.38046 0.24731 0.19277 0.17252 D16 D13 R8 D65 D1 1 0.17247 0.16178 0.16019 -0.15016 0.14655 RFO step: Lambda0=2.796241333D-04 Lambda=-6.26405246D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.402 Iteration 1 RMS(Cart)= 0.03433072 RMS(Int)= 0.00102277 Iteration 2 RMS(Cart)= 0.00079089 RMS(Int)= 0.00076608 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00076608 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03267 -0.00116 0.00000 -0.00001 -0.00001 2.03267 R2 2.62398 -0.02153 0.00000 -0.01070 -0.01033 2.61365 R3 2.62398 -0.02538 0.00000 -0.01505 -0.01565 2.60832 R4 4.42753 0.04864 0.00000 0.19511 0.19526 4.62279 R5 2.02621 -0.00401 0.00000 -0.00153 -0.00184 2.02437 R6 2.02953 -0.00115 0.00000 -0.00145 -0.00145 2.02808 R7 4.15109 0.01096 0.00000 -0.05798 -0.05710 4.09399 R8 4.30075 0.01470 0.00000 0.04344 0.04319 4.34394 R9 4.30194 0.00961 0.00000 0.05083 0.05024 4.35218 R10 2.02621 -0.00096 0.00000 0.00057 0.00057 2.02678 R11 2.02953 -0.00171 0.00000 -0.00131 -0.00131 2.02822 R12 4.17535 0.03034 0.00000 -0.04788 -0.04829 4.12706 R13 2.03267 -0.00113 0.00000 -0.00009 -0.00009 2.03258 R14 2.62398 -0.02320 0.00000 -0.01529 -0.01543 2.60854 R15 2.62398 -0.02752 0.00000 -0.01144 -0.01061 2.61336 R16 2.02621 -0.00952 0.00000 -0.00619 -0.00593 2.02028 R17 2.02953 -0.00183 0.00000 -0.00086 -0.00086 2.02867 R18 2.02621 -0.00091 0.00000 0.00021 0.00021 2.02642 R19 2.02953 -0.00117 0.00000 -0.00157 -0.00157 2.02796 A1 2.05682 0.00206 0.00000 0.00606 0.00696 2.06378 A2 2.05682 -0.00155 0.00000 0.00399 0.00427 2.06109 A3 1.95480 -0.00144 0.00000 0.04239 0.04198 1.99678 A4 2.16954 -0.00050 0.00000 -0.01005 -0.01232 2.15721 A5 1.47400 -0.01185 0.00000 -0.06555 -0.06470 1.40929 A6 1.31465 0.00648 0.00000 -0.01478 -0.01544 1.29921 A7 2.11917 -0.00097 0.00000 0.00224 0.00105 2.12023 A8 2.11396 0.00097 0.00000 -0.00005 -0.00054 2.11342 A9 1.40400 0.01500 0.00000 0.06384 0.06484 1.46884 A10 1.88592 0.01131 0.00000 0.06255 0.06270 1.94862 A11 2.05005 0.00000 0.00000 -0.00219 -0.00236 2.04769 A12 1.55494 -0.00152 0.00000 0.01842 0.01831 1.57326 A13 1.76047 -0.00772 0.00000 -0.02827 -0.02872 1.73175 A14 1.48414 -0.00385 0.00000 -0.01470 -0.01443 1.46971 A15 2.11917 0.00017 0.00000 0.00388 0.00137 2.12054 A16 2.11396 0.00107 0.00000 -0.00039 -0.00093 2.11304 A17 1.55846 -0.00088 0.00000 0.02538 0.02622 1.58468 A18 2.05005 -0.00124 0.00000 -0.00349 -0.00363 2.04642 A19 1.39170 0.01730 0.00000 0.07577 0.07593 1.46763 A20 1.76353 -0.00850 0.00000 -0.02772 -0.02848 1.73504 A21 1.96954 -0.00200 0.00000 0.04253 0.04205 2.01159 A22 1.31013 0.00108 0.00000 -0.02313 -0.02348 1.28665 A23 1.46560 -0.00794 0.00000 -0.06443 -0.06384 1.40175 A24 2.05682 -0.00010 0.00000 0.00902 0.00934 2.06617 A25 2.05682 0.00158 0.00000 0.00577 0.00643 2.06326 A26 2.16954 -0.00148 0.00000 -0.01479 -0.01721 2.15233 A27 1.57657 0.00317 0.00000 0.02891 0.02937 1.60594 A28 1.73493 -0.00575 0.00000 -0.02185 -0.02229 1.71264 A29 2.11917 0.00227 0.00000 0.01546 0.01421 2.13338 A30 2.11396 0.00176 0.00000 -0.00214 -0.00257 2.11140 A31 2.05005 -0.00403 0.00000 -0.01332 -0.01352 2.03653 A32 1.48224 0.00006 0.00000 -0.03297 -0.03249 1.44975 A33 1.40032 0.01457 0.00000 0.06909 0.07027 1.47059 A34 1.55954 0.00483 0.00000 0.03265 0.03204 1.59158 A35 1.75961 -0.01121 0.00000 -0.03657 -0.03666 1.72295 A36 2.11917 0.00119 0.00000 0.00260 0.00002 2.11919 A37 2.11396 -0.00124 0.00000 -0.00242 -0.00248 2.11148 A38 2.05005 0.00005 0.00000 -0.00019 -0.00022 2.04983 D1 0.00000 -0.00726 0.00000 -0.03633 -0.03651 -0.03651 D2 3.14159 0.00038 0.00000 0.03017 0.03047 -3.11113 D3 1.44881 0.00070 0.00000 0.02578 0.02569 1.47450 D4 1.48019 -0.00246 0.00000 0.00848 0.00829 1.48848 D5 3.14159 0.00119 0.00000 0.01537 0.01486 -3.12673 D6 0.00000 0.00884 0.00000 0.08186 0.08183 0.08183 D7 -1.69278 0.00915 0.00000 0.07748 0.07706 -1.61572 D8 -1.66140 0.00600 0.00000 0.06017 0.05966 -1.60174 D9 -1.95455 0.00043 0.00000 -0.05037 -0.05093 -2.00548 D10 1.18705 0.00807 0.00000 0.01613 0.01604 1.20309 D11 -0.50574 0.00839 0.00000 0.01175 0.01127 -0.49447 D12 -0.47435 0.00523 0.00000 -0.00556 -0.00614 -0.48049 D13 0.00000 0.00682 0.00000 0.05379 0.05388 0.05388 D14 3.14159 -0.00265 0.00000 -0.03412 -0.03421 3.10738 D15 -1.35277 -0.01304 0.00000 -0.05109 -0.05163 -1.40439 D16 3.14159 -0.00164 0.00000 0.00210 0.00258 -3.13901 D17 0.00000 -0.01111 0.00000 -0.08581 -0.08551 -0.08551 D18 1.78882 -0.02149 0.00000 -0.10278 -0.10292 1.68590 D19 1.87511 0.00841 0.00000 0.09455 0.09392 1.96903 D20 -1.26648 -0.00105 0.00000 0.00664 0.00583 -1.26066 D21 0.52234 -0.01144 0.00000 -0.01033 -0.01158 0.51076 D22 3.12903 0.00046 0.00000 0.00244 0.00244 3.13147 D23 -1.15846 0.00093 0.00000 0.00002 -0.00024 -1.15870 D24 1.07436 0.00229 0.00000 0.01890 0.01977 1.09412 D25 -1.09753 -0.00227 0.00000 -0.01319 -0.01368 -1.11121 D26 0.89816 -0.00180 0.00000 -0.01561 -0.01636 0.88180 D27 3.13098 -0.00044 0.00000 0.00327 0.00364 3.13463 D28 1.13032 -0.00011 0.00000 0.00731 0.00745 1.13777 D29 3.12601 0.00036 0.00000 0.00489 0.00477 3.13078 D30 -0.92436 0.00172 0.00000 0.02377 0.02477 -0.89958 D31 0.95035 0.00496 0.00000 0.03147 0.02978 0.98014 D32 -1.17299 0.00317 0.00000 0.03030 0.02936 -1.14362 D33 3.08137 0.00242 0.00000 0.02197 0.02190 3.10327 D34 0.95803 0.00062 0.00000 0.02081 0.02148 0.97951 D35 -1.14563 0.00146 0.00000 0.02122 0.02064 -1.12499 D36 3.01422 -0.00034 0.00000 0.02006 0.02021 3.03443 D37 1.04338 -0.00308 0.00000 -0.04878 -0.04918 0.99420 D38 -0.97258 -0.00115 0.00000 -0.02160 -0.01959 -0.99217 D39 -3.10309 0.00041 0.00000 -0.00903 -0.00903 -3.11212 D40 1.12303 0.00033 0.00000 -0.01247 -0.01159 1.11143 D41 -3.10440 0.00069 0.00000 -0.01023 -0.00996 -3.11436 D42 1.04828 0.00226 0.00000 0.00235 0.00059 1.04887 D43 -1.00879 0.00218 0.00000 -0.00110 -0.00197 -1.01076 D44 1.15003 -0.00115 0.00000 -0.01931 -0.01816 1.13187 D45 -0.98048 0.00042 0.00000 -0.00673 -0.00760 -0.98808 D46 -3.03755 0.00034 0.00000 -0.01018 -0.01016 -3.04771 D47 -0.51453 0.00758 0.00000 0.00494 0.00626 -0.50827 D48 -1.88973 0.00103 0.00000 -0.07032 -0.07018 -1.95990 D49 1.25187 0.00300 0.00000 -0.00317 -0.00217 1.24969 D50 1.37520 0.00583 0.00000 0.04146 0.04214 1.41734 D51 0.00000 -0.00073 0.00000 -0.03379 -0.03429 -0.03429 D52 3.14159 0.00125 0.00000 0.03335 0.03371 -3.10788 D53 -1.76640 0.01637 0.00000 0.10066 0.10072 -1.66567 D54 -3.14159 0.00982 0.00000 0.02540 0.02429 -3.11730 D55 0.00000 0.01180 0.00000 0.09255 0.09229 0.09229 D56 0.51486 -0.01077 0.00000 -0.01582 -0.01516 0.49970 D57 1.96684 0.00398 0.00000 0.06657 0.06671 2.03354 D58 -1.17475 -0.00632 0.00000 -0.01378 -0.01392 -1.18868 D59 -1.45198 -0.00447 0.00000 -0.03070 -0.03022 -1.48219 D60 0.00000 0.01028 0.00000 0.05169 0.05165 0.05165 D61 3.14159 -0.00002 0.00000 -0.02866 -0.02898 3.11261 D62 1.68962 -0.01502 0.00000 -0.08989 -0.08871 1.60091 D63 3.14159 -0.00027 0.00000 -0.00750 -0.00684 3.13475 D64 0.00000 -0.01057 0.00000 -0.08785 -0.08747 -0.08747 D65 1.90171 0.00300 0.00000 0.05163 0.05288 1.95459 D66 -1.23988 0.00109 0.00000 -0.01316 -0.01238 -1.25226 Item Value Threshold Converged? Maximum Force 0.048636 0.000450 NO RMS Force 0.009245 0.000300 NO Maximum Displacement 0.157981 0.001800 NO RMS Displacement 0.034401 0.001200 NO Predicted change in Energy=-2.890928D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.053607 0.319374 -0.271997 2 1 0 0.088635 1.394300 -0.289551 3 6 0 0.017194 -0.314364 0.956813 4 1 0 0.056631 0.239191 1.873109 5 1 0 0.009616 -1.385182 1.028105 6 6 0 -0.011484 -0.348582 -1.478120 7 1 0 0.022002 0.177156 -2.412352 8 1 0 -0.016981 -1.421128 -1.517693 9 6 0 -2.202325 -0.620414 -0.380774 10 1 0 -2.252708 -1.694805 -0.373948 11 6 0 -2.116179 0.040136 0.828237 12 1 0 -2.129178 -0.477984 1.763295 13 1 0 -2.094696 1.112574 0.871580 14 6 0 -2.159696 0.024396 -1.603436 15 1 0 -2.223115 -0.520061 -2.525090 16 1 0 -2.135620 1.095656 -1.662419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075640 0.000000 3 C 1.383085 2.116143 0.000000 4 H 2.146606 2.452019 1.071250 0.000000 5 H 2.144227 3.077009 1.073215 1.831619 0.000000 6 C 1.380266 2.111956 2.435342 3.403064 2.712222 7 H 2.145308 2.447890 3.404834 4.286050 3.778598 8 H 2.141515 3.073455 2.710955 3.776190 2.546190 9 C 2.446275 3.052195 2.609419 3.304812 2.731756 10 H 3.063724 3.877059 2.971364 3.758012 2.679502 11 C 2.448767 2.818584 2.166445 2.419190 2.567194 12 H 3.089133 3.555041 2.298716 2.303076 2.436791 13 H 2.559716 2.488882 2.550196 2.528649 3.269773 14 C 2.599702 2.942435 3.377645 4.128511 3.690235 15 H 3.311274 3.742539 4.145473 5.011771 4.284707 16 H 2.707139 2.630830 3.671939 4.247287 4.242112 6 7 8 9 10 6 C 0.000000 7 H 1.072527 0.000000 8 H 1.073290 1.832062 0.000000 9 C 2.465329 3.116258 2.590262 0.000000 10 H 2.838063 3.582407 2.526169 1.075594 0.000000 11 C 3.146446 3.884844 3.470636 1.380382 2.115163 12 H 3.874034 4.742659 4.014446 2.150038 2.462463 13 H 3.463501 4.017416 4.055265 2.140846 3.075336 14 C 2.183948 2.331842 2.586140 1.382932 2.115643 15 H 2.452929 2.353587 2.587238 2.146764 2.451185 16 H 2.575217 2.461986 3.292989 2.142886 3.075799 11 12 13 14 15 11 C 0.000000 12 H 1.069088 0.000000 13 H 1.073528 1.823792 0.000000 14 C 2.432113 3.404143 2.704452 0.000000 15 H 3.401479 4.289619 3.770856 1.072335 0.000000 16 H 2.705155 3.769867 2.534386 1.073152 1.833684 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 0.573663 0.987109 0.424407 2 1 0 0.600947 1.059474 1.497263 3 6 0 1.632644 0.370821 -0.217209 4 1 0 2.478437 0.002081 0.327071 5 1 0 1.665787 0.298269 -1.287457 6 6 0 -0.544189 1.462655 -0.230877 7 1 0 -1.345548 1.937712 0.300591 8 1 0 -0.608611 1.442817 -1.302048 9 6 0 -0.581160 -0.994659 -0.426028 10 1 0 -0.625004 -1.075713 -1.497667 11 6 0 0.548730 -1.453069 0.221014 12 1 0 1.360409 -1.910081 -0.303645 13 1 0 0.623830 -1.420775 1.291425 14 6 0 -1.631553 -0.375334 0.226361 15 1 0 -2.492879 -0.025143 -0.307854 16 1 0 -1.646183 -0.293776 1.296310 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6513884 4.1276047 2.6013394 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 234.1353303734 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= 9.06D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "D:\Transition states\Tut part 2\b.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999789 0.018748 -0.007317 0.004087 Ang= 2.35 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724684. 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) = -231.556373716 A.U. after 13 cycles NFock= 13 Conv=0.28D-08 -V/T= 2.0009 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 0.095080672 -0.004893346 -0.003999074 2 1 -0.000250745 -0.000780482 0.000495706 3 6 -0.025521298 0.023842450 -0.020767210 4 1 0.010830602 -0.000106185 -0.000065233 5 1 0.004765675 0.000748705 0.000336446 6 6 -0.014384212 0.025336970 0.008328519 7 1 0.014015291 -0.000607666 0.000837546 8 1 0.004376356 0.001140646 -0.001267234 9 6 -0.092575267 0.005180224 0.001820895 10 1 0.000290815 0.000793238 -0.000097958 11 6 0.016174320 -0.022166451 -0.008286365 12 1 -0.016472327 -0.001697790 0.001106102 13 1 -0.005610072 -0.001111237 0.000966464 14 6 0.023089205 -0.025797296 0.020561727 15 1 -0.009182878 0.000835562 0.000749219 16 1 -0.004626136 -0.000717341 -0.000719549 ------------------------------------------------------------------- Cartesian Forces: Max 0.095080672 RMS 0.022113315 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.038157294 RMS 0.006920656 Search for a saddle point. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.06306 0.00230 0.00830 0.01027 0.01193 Eigenvalues --- 0.01400 0.01530 0.01736 0.01956 0.02345 Eigenvalues --- 0.02441 0.02608 0.02900 0.03173 0.03305 Eigenvalues --- 0.04243 0.05803 0.06018 0.06114 0.06328 Eigenvalues --- 0.06621 0.07006 0.07700 0.08256 0.08581 Eigenvalues --- 0.09567 0.10116 0.10517 0.30506 0.34430 Eigenvalues --- 0.37456 0.38876 0.39037 0.39656 0.39694 Eigenvalues --- 0.39840 0.39883 0.40183 0.40462 0.40663 Eigenvalues --- 0.41340 0.49857 Eigenvectors required to have negative eigenvalues: R12 R7 D54 D51 D48 1 -0.47928 0.38482 0.24733 0.19348 0.17628 D16 D13 R8 D65 D1 1 0.17185 0.15975 0.15934 -0.15248 0.14642 RFO step: Lambda0=1.551453167D-04 Lambda=-4.75277752D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.590 Iteration 1 RMS(Cart)= 0.03321549 RMS(Int)= 0.00107464 Iteration 2 RMS(Cart)= 0.00082992 RMS(Int)= 0.00064920 Iteration 3 RMS(Cart)= 0.00000046 RMS(Int)= 0.00064920 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03267 -0.00080 0.00000 0.00001 0.00001 2.03268 R2 2.61365 -0.01327 0.00000 -0.01084 -0.01041 2.60324 R3 2.60832 -0.01545 0.00000 -0.01279 -0.01330 2.59502 R4 4.62279 0.03816 0.00000 0.21245 0.21190 4.83469 R5 2.02437 -0.00244 0.00000 -0.00109 -0.00131 2.02306 R6 2.02808 -0.00076 0.00000 -0.00119 -0.00119 2.02689 R7 4.09399 0.00729 0.00000 -0.01791 -0.01708 4.07691 R8 4.34394 0.01164 0.00000 0.06418 0.06419 4.40814 R9 4.35218 0.00825 0.00000 0.07021 0.06985 4.42203 R10 2.02678 -0.00059 0.00000 0.00043 0.00043 2.02721 R11 2.02822 -0.00112 0.00000 -0.00103 -0.00103 2.02720 R12 4.12706 0.02144 0.00000 -0.00784 -0.00768 4.11939 R13 2.03258 -0.00081 0.00000 -0.00007 -0.00007 2.03250 R14 2.60854 -0.01369 0.00000 -0.01237 -0.01268 2.59587 R15 2.61336 -0.01754 0.00000 -0.01100 -0.01044 2.60292 R16 2.02028 -0.00588 0.00000 -0.00365 -0.00357 2.01672 R17 2.02867 -0.00118 0.00000 -0.00073 -0.00073 2.02795 R18 2.02642 -0.00053 0.00000 0.00025 0.00025 2.02666 R19 2.02796 -0.00078 0.00000 -0.00124 -0.00124 2.02672 A1 2.06378 0.00136 0.00000 0.00358 0.00398 2.06776 A2 2.06109 -0.00103 0.00000 0.00145 0.00164 2.06273 A3 1.99678 -0.00014 0.00000 0.02494 0.02477 2.02156 A4 2.15721 -0.00065 0.00000 -0.00755 -0.00960 2.14762 A5 1.40929 -0.00934 0.00000 -0.05979 -0.05919 1.35010 A6 1.29921 0.00367 0.00000 -0.00891 -0.00963 1.28958 A7 2.12023 -0.00057 0.00000 -0.00029 -0.00131 2.11892 A8 2.11342 0.00041 0.00000 0.00024 -0.00045 2.11298 A9 1.46884 0.01219 0.00000 0.06728 0.06801 1.53685 A10 1.94862 0.00958 0.00000 0.06169 0.06190 2.01052 A11 2.04769 -0.00025 0.00000 -0.00372 -0.00397 2.04372 A12 1.57326 -0.00078 0.00000 0.01325 0.01304 1.58630 A13 1.73175 -0.00571 0.00000 -0.02473 -0.02497 1.70678 A14 1.46971 -0.00292 0.00000 -0.01326 -0.01313 1.45657 A15 2.12054 -0.00015 0.00000 -0.00138 -0.00366 2.11688 A16 2.11304 0.00047 0.00000 -0.00060 -0.00117 2.11186 A17 1.58468 0.00014 0.00000 0.02418 0.02462 1.60930 A18 2.04642 -0.00093 0.00000 -0.00417 -0.00431 2.04210 A19 1.46763 0.01353 0.00000 0.07457 0.07486 1.54249 A20 1.73504 -0.00646 0.00000 -0.02744 -0.02785 1.70719 A21 2.01159 -0.00060 0.00000 0.02335 0.02310 2.03469 A22 1.28665 -0.00017 0.00000 -0.01614 -0.01659 1.27006 A23 1.40175 -0.00654 0.00000 -0.05668 -0.05627 1.34548 A24 2.06617 0.00001 0.00000 0.00475 0.00497 2.07113 A25 2.06326 0.00090 0.00000 0.00244 0.00261 2.06587 A26 2.15233 -0.00135 0.00000 -0.01037 -0.01252 2.13981 A27 1.60594 0.00294 0.00000 0.02516 0.02542 1.63136 A28 1.71264 -0.00438 0.00000 -0.02026 -0.02052 1.69211 A29 2.13338 0.00169 0.00000 0.00939 0.00848 2.14187 A30 2.11140 0.00100 0.00000 -0.00049 -0.00090 2.11049 A31 2.03653 -0.00286 0.00000 -0.01208 -0.01213 2.02439 A32 1.44975 -0.00076 0.00000 -0.02851 -0.02818 1.42157 A33 1.47059 0.01183 0.00000 0.07148 0.07223 1.54282 A34 1.59158 0.00373 0.00000 0.02890 0.02853 1.62011 A35 1.72295 -0.00809 0.00000 -0.03184 -0.03180 1.69115 A36 2.11919 0.00040 0.00000 -0.00189 -0.00430 2.11489 A37 2.11148 -0.00092 0.00000 -0.00168 -0.00200 2.10948 A38 2.04983 -0.00009 0.00000 -0.00199 -0.00217 2.04766 D1 -0.03651 -0.00623 0.00000 -0.04448 -0.04453 -0.08104 D2 -3.11113 0.00105 0.00000 0.02402 0.02426 -3.08686 D3 1.47450 0.00048 0.00000 0.01288 0.01269 1.48719 D4 1.48848 -0.00171 0.00000 0.00038 0.00027 1.48875 D5 -3.12673 0.00119 0.00000 0.01436 0.01424 -3.11249 D6 0.08183 0.00847 0.00000 0.08286 0.08304 0.16488 D7 -1.61572 0.00790 0.00000 0.07173 0.07147 -1.54425 D8 -1.60174 0.00570 0.00000 0.05923 0.05905 -1.54269 D9 -2.00548 -0.00133 0.00000 -0.04224 -0.04291 -2.04839 D10 1.20309 0.00594 0.00000 0.02626 0.02589 1.22897 D11 -0.49447 0.00537 0.00000 0.01512 0.01431 -0.48016 D12 -0.48049 0.00318 0.00000 0.00262 0.00189 -0.47859 D13 0.05388 0.00605 0.00000 0.05864 0.05865 0.11253 D14 3.10738 -0.00248 0.00000 -0.02646 -0.02644 3.08094 D15 -1.40439 -0.00992 0.00000 -0.04387 -0.04414 -1.44853 D16 -3.13901 -0.00128 0.00000 -0.00006 0.00010 -3.13891 D17 -0.08551 -0.00982 0.00000 -0.08516 -0.08499 -0.17050 D18 1.68590 -0.01726 0.00000 -0.10257 -0.10269 1.58321 D19 1.96903 0.00772 0.00000 0.08271 0.08221 2.05124 D20 -1.26066 -0.00082 0.00000 -0.00239 -0.00288 -1.26353 D21 0.51076 -0.00826 0.00000 -0.01979 -0.02058 0.49018 D22 3.13147 0.00049 0.00000 0.00430 0.00429 3.13576 D23 -1.15870 0.00050 0.00000 0.00082 0.00064 -1.15806 D24 1.09412 0.00241 0.00000 0.02558 0.02597 1.12010 D25 -1.11121 -0.00201 0.00000 -0.01606 -0.01621 -1.12742 D26 0.88180 -0.00199 0.00000 -0.01954 -0.01986 0.86194 D27 3.13463 -0.00009 0.00000 0.00522 0.00547 3.14010 D28 1.13777 0.00024 0.00000 0.00853 0.00870 1.14647 D29 3.13078 0.00025 0.00000 0.00506 0.00505 3.13583 D30 -0.89958 0.00216 0.00000 0.02981 0.03038 -0.86920 D31 0.98014 0.00316 0.00000 0.02056 0.01895 0.99908 D32 -1.14362 0.00214 0.00000 0.01892 0.01799 -1.12563 D33 3.10327 0.00194 0.00000 0.01466 0.01454 3.11781 D34 0.97951 0.00093 0.00000 0.01301 0.01359 0.99309 D35 -1.12499 0.00104 0.00000 0.01114 0.01056 -1.11443 D36 3.03443 0.00003 0.00000 0.00950 0.00961 3.04404 D37 0.99420 -0.00306 0.00000 -0.03611 -0.03640 0.95780 D38 -0.99217 -0.00009 0.00000 -0.00792 -0.00588 -0.99804 D39 -3.11212 0.00034 0.00000 -0.00033 -0.00018 -3.11230 D40 1.11143 0.00059 0.00000 -0.00030 0.00065 1.11208 D41 -3.11436 0.00072 0.00000 -0.00027 0.00001 -3.11434 D42 1.04887 0.00115 0.00000 0.00733 0.00572 1.05459 D43 -1.01076 0.00141 0.00000 0.00736 0.00654 -1.00422 D44 1.13187 -0.00036 0.00000 -0.00688 -0.00576 1.12612 D45 -0.98808 0.00007 0.00000 0.00072 -0.00005 -0.98814 D46 -3.04771 0.00033 0.00000 0.00075 0.00077 -3.04694 D47 -0.50827 0.00552 0.00000 0.01377 0.01464 -0.49363 D48 -1.95990 -0.00080 0.00000 -0.05263 -0.05246 -2.01236 D49 1.24969 0.00234 0.00000 0.00541 0.00607 1.25576 D50 1.41734 0.00476 0.00000 0.03236 0.03274 1.45008 D51 -0.03429 -0.00156 0.00000 -0.03404 -0.03436 -0.06865 D52 -3.10788 0.00158 0.00000 0.02400 0.02417 -3.08371 D53 -1.66567 0.01363 0.00000 0.09719 0.09736 -1.56831 D54 -3.11730 0.00731 0.00000 0.03079 0.03026 -3.08704 D55 0.09229 0.01044 0.00000 0.08883 0.08879 0.18109 D56 0.49970 -0.00710 0.00000 -0.01984 -0.01895 0.48075 D57 2.03354 0.00453 0.00000 0.05841 0.05872 2.09226 D58 -1.18868 -0.00470 0.00000 -0.02511 -0.02488 -1.21356 D59 -1.48219 -0.00312 0.00000 -0.01752 -0.01709 -1.49929 D60 0.05165 0.00850 0.00000 0.06073 0.06058 0.11222 D61 3.11261 -0.00072 0.00000 -0.02279 -0.02302 3.08959 D62 1.60091 -0.01200 0.00000 -0.08218 -0.08145 1.51946 D63 3.13475 -0.00038 0.00000 -0.00393 -0.00378 3.13097 D64 -0.08747 -0.00960 0.00000 -0.08745 -0.08738 -0.17485 D65 1.95459 0.00355 0.00000 0.04505 0.04585 2.00044 D66 -1.25226 0.00067 0.00000 -0.01027 -0.00963 -1.26189 Item Value Threshold Converged? Maximum Force 0.038157 0.000450 NO RMS Force 0.006921 0.000300 NO Maximum Displacement 0.153096 0.001800 NO RMS Displacement 0.033735 0.001200 NO Predicted change in Energy=-2.433984D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.104348 0.338958 -0.286859 2 1 0 0.166689 1.412703 -0.301107 3 6 0 0.002314 -0.296900 0.930923 4 1 0 0.058199 0.247605 1.850967 5 1 0 -0.012209 -1.367359 0.996855 6 6 0 0.004209 -0.320920 -1.486979 7 1 0 0.090514 0.202425 -2.419431 8 1 0 -0.004998 -1.392800 -1.529061 9 6 0 -2.257516 -0.641471 -0.363129 10 1 0 -2.333723 -1.714293 -0.355046 11 6 0 -2.129639 0.019128 0.834468 12 1 0 -2.163977 -0.481851 1.776146 13 1 0 -2.103869 1.091274 0.872860 14 6 0 -2.150306 -0.002176 -1.578473 15 1 0 -2.244569 -0.542389 -2.500137 16 1 0 -2.119762 1.068327 -1.636237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075647 0.000000 3 C 1.377577 2.113683 0.000000 4 H 2.140274 2.449621 1.070556 0.000000 5 H 2.138463 3.073345 1.072585 1.828270 0.000000 6 C 1.373228 2.106689 2.418022 3.386446 2.695317 7 H 2.136982 2.440875 3.388506 4.270759 3.761088 8 H 2.134012 3.067278 2.693060 3.757594 2.526055 9 C 2.558409 3.178089 2.626810 3.324938 2.723577 10 H 3.188210 4.004132 3.019898 3.799583 2.708769 11 C 2.519993 2.916283 2.157406 2.423244 2.536183 12 H 3.174116 3.651892 2.332686 2.340037 2.453879 13 H 2.605216 2.576227 2.523174 2.518534 3.230370 14 C 2.620706 3.000335 3.319292 4.086679 3.614900 15 H 3.345562 3.804246 4.108640 4.985874 4.230008 16 H 2.701752 2.670023 3.599633 4.192575 4.160230 6 7 8 9 10 6 C 0.000000 7 H 1.072756 0.000000 8 H 1.072746 1.829378 0.000000 9 C 2.545819 3.233231 2.645322 0.000000 10 H 2.947658 3.716506 2.627666 1.075555 0.000000 11 C 3.171444 3.943417 3.477630 1.373674 2.112188 12 H 3.921086 4.811842 4.051594 2.147260 2.467733 13 H 3.465130 4.055187 4.042908 2.133936 3.071122 14 C 2.179886 2.402154 2.557073 1.377409 2.112288 15 H 2.476397 2.452321 2.584931 2.139343 2.445960 16 H 2.542348 2.499699 3.246669 2.136162 3.070863 11 12 13 14 15 11 C 0.000000 12 H 1.067200 0.000000 13 H 1.073143 1.815011 0.000000 14 C 2.413124 3.388768 2.684552 0.000000 15 H 3.383504 4.277471 3.750435 1.072465 0.000000 16 H 2.684269 3.748248 2.509252 1.072495 1.832022 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 0.679834 1.000153 0.396782 2 1 0 0.751592 1.126061 1.462622 3 6 0 1.625263 0.225058 -0.238128 4 1 0 2.458607 -0.185653 0.293798 5 1 0 1.622793 0.112087 -1.304745 6 6 0 -0.419302 1.516002 -0.244742 7 1 0 -1.137145 2.118619 0.277138 8 1 0 -0.510344 1.465092 -1.312404 9 6 0 -0.686988 -1.011034 -0.398442 10 1 0 -0.771289 -1.145288 -1.462250 11 6 0 0.424801 -1.502099 0.241684 12 1 0 1.179137 -2.064446 -0.261962 13 1 0 0.521543 -1.435234 1.308365 14 6 0 -1.627441 -0.232665 0.239479 15 1 0 -2.482362 0.146808 -0.285203 16 1 0 -1.609541 -0.110541 1.304848 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5566506 4.1371389 2.5671294 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 233.4567640917 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= 9.49D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "D:\Transition states\Tut part 2\b.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999005 0.013723 -0.007476 0.041770 Ang= 5.11 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724703. 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) = -231.580599125 A.U. after 13 cycles NFock= 13 Conv=0.21D-08 -V/T= 2.0009 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 0.070346003 -0.002058411 -0.000629709 2 1 0.000403931 -0.000500376 0.000711151 3 6 -0.025196263 0.019306760 -0.012585132 4 1 0.009985919 -0.000155448 0.000935391 5 1 0.004857466 0.000319061 0.000499834 6 6 -0.018559366 0.018680881 0.000479664 7 1 0.010261103 -0.001221103 0.000568376 8 1 0.004272166 0.000578936 -0.001030760 9 6 -0.067224257 0.002079578 -0.000204658 10 1 -0.000357859 0.000540647 0.000055905 11 6 0.021062502 -0.014985282 -0.001688453 12 1 -0.015196775 -0.002782696 0.002356663 13 1 -0.005349955 -0.000490334 0.000299386 14 6 0.022736911 -0.020417115 0.011217883 15 1 -0.007186470 0.001408301 0.000107391 16 1 -0.004855057 -0.000303400 -0.001092933 ------------------------------------------------------------------- Cartesian Forces: Max 0.070346003 RMS 0.016876611 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026719545 RMS 0.004574737 Search for a saddle point. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.06277 0.00824 0.00922 0.01051 0.01211 Eigenvalues --- 0.01438 0.01522 0.01737 0.01954 0.02338 Eigenvalues --- 0.02436 0.02605 0.02896 0.03161 0.03293 Eigenvalues --- 0.04237 0.05795 0.05990 0.06101 0.06307 Eigenvalues --- 0.06539 0.06962 0.07670 0.08151 0.08483 Eigenvalues --- 0.09120 0.09853 0.10440 0.30418 0.34380 Eigenvalues --- 0.37431 0.38867 0.39037 0.39654 0.39692 Eigenvalues --- 0.39839 0.39881 0.40181 0.40462 0.40635 Eigenvalues --- 0.41304 0.49849 Eigenvectors required to have negative eigenvalues: R12 R7 D54 D51 D48 1 -0.47659 0.39327 0.24724 0.19589 0.18238 D16 R8 D65 D13 D1 1 0.17070 0.15756 -0.15638 0.15530 0.14742 RFO step: Lambda0=1.199505967D-04 Lambda=-3.24600602D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.625 Iteration 1 RMS(Cart)= 0.03129919 RMS(Int)= 0.00095646 Iteration 2 RMS(Cart)= 0.00071751 RMS(Int)= 0.00071468 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00071468 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03268 -0.00049 0.00000 -0.00032 -0.00032 2.03236 R2 2.60324 -0.00551 0.00000 -0.00402 -0.00358 2.59966 R3 2.59502 -0.00534 0.00000 0.00386 0.00372 2.59874 R4 4.83469 0.02672 0.00000 0.20209 0.20170 5.03639 R5 2.02306 -0.00089 0.00000 0.00074 0.00065 2.02371 R6 2.02689 -0.00035 0.00000 -0.00063 -0.00063 2.02626 R7 4.07691 0.00325 0.00000 -0.03056 -0.02992 4.04698 R8 4.40814 0.00808 0.00000 0.06412 0.06425 4.47238 R9 4.42203 0.00670 0.00000 0.08956 0.08911 4.51114 R10 2.02721 -0.00026 0.00000 0.00060 0.00060 2.02781 R11 2.02720 -0.00057 0.00000 -0.00076 -0.00076 2.02644 R12 4.11939 0.01218 0.00000 -0.03856 -0.03865 4.08074 R13 2.03250 -0.00051 0.00000 -0.00026 -0.00026 2.03224 R14 2.59587 -0.00432 0.00000 -0.00070 -0.00102 2.59485 R15 2.60292 -0.00795 0.00000 0.00049 0.00097 2.60390 R16 2.01672 -0.00239 0.00000 0.00052 0.00059 2.01731 R17 2.02795 -0.00061 0.00000 -0.00070 -0.00070 2.02725 R18 2.02666 -0.00017 0.00000 0.00067 0.00067 2.02734 R19 2.02672 -0.00038 0.00000 -0.00066 -0.00066 2.02606 A1 2.06776 0.00059 0.00000 0.00432 0.00477 2.07253 A2 2.06273 -0.00054 0.00000 0.00271 0.00305 2.06578 A3 2.02156 0.00083 0.00000 0.02912 0.02883 2.05038 A4 2.14762 -0.00059 0.00000 -0.01284 -0.01532 2.13230 A5 1.35010 -0.00636 0.00000 -0.05595 -0.05544 1.29466 A6 1.28958 0.00115 0.00000 -0.02044 -0.02104 1.26854 A7 2.11892 -0.00004 0.00000 -0.00021 -0.00174 2.11718 A8 2.11298 -0.00020 0.00000 -0.00338 -0.00437 2.10861 A9 1.53685 0.00860 0.00000 0.06574 0.06646 1.60330 A10 2.01052 0.00718 0.00000 0.06037 0.06050 2.07102 A11 2.04372 -0.00047 0.00000 -0.00563 -0.00600 2.03772 A12 1.58630 0.00003 0.00000 0.02177 0.02146 1.60776 A13 1.70678 -0.00340 0.00000 -0.01919 -0.01932 1.68746 A14 1.45657 -0.00184 0.00000 -0.01024 -0.00993 1.44664 A15 2.11688 -0.00016 0.00000 -0.00471 -0.00748 2.10941 A16 2.11186 -0.00012 0.00000 -0.00437 -0.00508 2.10678 A17 1.60930 0.00091 0.00000 0.03432 0.03487 1.64416 A18 2.04210 -0.00071 0.00000 -0.00472 -0.00517 2.03694 A19 1.54249 0.00908 0.00000 0.07020 0.07047 1.61296 A20 1.70719 -0.00404 0.00000 -0.02291 -0.02325 1.68394 A21 2.03469 0.00050 0.00000 0.02762 0.02713 2.06182 A22 1.27006 -0.00109 0.00000 -0.02130 -0.02154 1.24852 A23 1.34548 -0.00450 0.00000 -0.05264 -0.05217 1.29331 A24 2.07113 -0.00007 0.00000 0.00289 0.00316 2.07430 A25 2.06587 0.00016 0.00000 0.00092 0.00136 2.06722 A26 2.13981 -0.00077 0.00000 -0.01036 -0.01277 2.12704 A27 1.63136 0.00244 0.00000 0.02839 0.02873 1.66009 A28 1.69211 -0.00267 0.00000 -0.01581 -0.01605 1.67606 A29 2.14187 0.00082 0.00000 0.00062 -0.00076 2.14110 A30 2.11049 0.00027 0.00000 -0.00261 -0.00323 2.10727 A31 2.02439 -0.00148 0.00000 -0.00562 -0.00593 2.01847 A32 1.42157 -0.00143 0.00000 -0.03565 -0.03538 1.38618 A33 1.54282 0.00817 0.00000 0.06949 0.07005 1.61287 A34 1.62011 0.00279 0.00000 0.03466 0.03448 1.65458 A35 1.69115 -0.00469 0.00000 -0.02241 -0.02237 1.66878 A36 2.11489 0.00012 0.00000 -0.00415 -0.00693 2.10796 A37 2.10948 -0.00078 0.00000 -0.00424 -0.00506 2.10442 A38 2.04766 -0.00037 0.00000 -0.00494 -0.00538 2.04228 D1 -0.08104 -0.00491 0.00000 -0.04949 -0.04958 -0.13063 D2 -3.08686 0.00158 0.00000 0.03326 0.03337 -3.05349 D3 1.48719 0.00038 0.00000 0.01618 0.01608 1.50327 D4 1.48875 -0.00075 0.00000 0.00778 0.00774 1.49649 D5 -3.11249 0.00093 0.00000 0.01322 0.01289 -3.09960 D6 0.16488 0.00741 0.00000 0.09597 0.09584 0.26072 D7 -1.54425 0.00621 0.00000 0.07889 0.07854 -1.46571 D8 -1.54269 0.00508 0.00000 0.07049 0.07020 -1.47249 D9 -2.04839 -0.00270 0.00000 -0.05491 -0.05534 -2.10374 D10 1.22897 0.00379 0.00000 0.02784 0.02761 1.25658 D11 -0.48016 0.00259 0.00000 0.01076 0.01031 -0.46984 D12 -0.47859 0.00146 0.00000 0.00236 0.00197 -0.47662 D13 0.11253 0.00476 0.00000 0.06206 0.06195 0.17448 D14 3.08094 -0.00221 0.00000 -0.03442 -0.03440 3.04654 D15 -1.44853 -0.00641 0.00000 -0.04081 -0.04107 -1.48960 D16 -3.13891 -0.00099 0.00000 -0.00038 -0.00017 -3.13908 D17 -0.17050 -0.00795 0.00000 -0.09686 -0.09653 -0.26703 D18 1.58321 -0.01216 0.00000 -0.10325 -0.10320 1.48002 D19 2.05124 0.00629 0.00000 0.08549 0.08484 2.13608 D20 -1.26353 -0.00067 0.00000 -0.01099 -0.01151 -1.27505 D21 0.49018 -0.00488 0.00000 -0.01737 -0.01818 0.47199 D22 3.13576 0.00048 0.00000 0.00617 0.00616 -3.14126 D23 -1.15806 -0.00010 0.00000 -0.00253 -0.00275 -1.16081 D24 1.12010 0.00231 0.00000 0.02900 0.02937 1.14946 D25 -1.12742 -0.00160 0.00000 -0.01350 -0.01392 -1.14134 D26 0.86194 -0.00219 0.00000 -0.02221 -0.02284 0.83910 D27 3.14010 0.00022 0.00000 0.00933 0.00928 -3.13381 D28 1.14647 0.00070 0.00000 0.01429 0.01459 1.16106 D29 3.13583 0.00012 0.00000 0.00559 0.00568 3.14151 D30 -0.86920 0.00253 0.00000 0.03712 0.03779 -0.83140 D31 0.99908 0.00147 0.00000 0.01645 0.01469 1.01378 D32 -1.12563 0.00114 0.00000 0.01629 0.01535 -1.11028 D33 3.11781 0.00140 0.00000 0.01541 0.01529 3.13310 D34 0.99309 0.00108 0.00000 0.01525 0.01595 1.00905 D35 -1.11443 0.00062 0.00000 0.01153 0.01074 -1.10369 D36 3.04404 0.00030 0.00000 0.01137 0.01140 3.05544 D37 0.95780 -0.00263 0.00000 -0.03765 -0.03799 0.91981 D38 -0.99804 0.00072 0.00000 -0.00186 0.00025 -0.99779 D39 -3.11230 0.00028 0.00000 -0.00044 -0.00021 -3.11250 D40 1.11208 0.00076 0.00000 0.00160 0.00275 1.11483 D41 -3.11434 0.00064 0.00000 0.00122 0.00138 -3.11296 D42 1.05459 0.00020 0.00000 0.00264 0.00092 1.05551 D43 -1.00422 0.00068 0.00000 0.00469 0.00387 -1.00034 D44 1.12612 0.00024 0.00000 -0.00293 -0.00191 1.12421 D45 -0.98814 -0.00020 0.00000 -0.00152 -0.00237 -0.99050 D46 -3.04694 0.00029 0.00000 0.00053 0.00059 -3.04636 D47 -0.49363 0.00327 0.00000 0.01287 0.01374 -0.47989 D48 -2.01236 -0.00223 0.00000 -0.06357 -0.06322 -2.07558 D49 1.25576 0.00168 0.00000 0.01139 0.01203 1.26780 D50 1.45008 0.00334 0.00000 0.03425 0.03453 1.48461 D51 -0.06865 -0.00215 0.00000 -0.04219 -0.04243 -0.11108 D52 -3.08371 0.00176 0.00000 0.03277 0.03283 -3.05088 D53 -1.56831 0.00989 0.00000 0.09721 0.09720 -1.47111 D54 -3.08704 0.00440 0.00000 0.02077 0.02024 -3.06680 D55 0.18109 0.00831 0.00000 0.09573 0.09550 0.27658 D56 0.48075 -0.00368 0.00000 -0.01480 -0.01443 0.46633 D57 2.09226 0.00452 0.00000 0.06773 0.06774 2.16000 D58 -1.21356 -0.00306 0.00000 -0.03007 -0.02996 -1.24352 D59 -1.49929 -0.00205 0.00000 -0.02042 -0.02031 -1.51959 D60 0.11222 0.00615 0.00000 0.06210 0.06185 0.17408 D61 3.08959 -0.00143 0.00000 -0.03570 -0.03584 3.05375 D62 1.51946 -0.00860 0.00000 -0.08306 -0.08261 1.43685 D63 3.13097 -0.00040 0.00000 -0.00054 -0.00044 3.13052 D64 -0.17485 -0.00798 0.00000 -0.09834 -0.09814 -0.27299 D65 2.00044 0.00364 0.00000 0.05466 0.05521 2.05565 D66 -1.26189 0.00002 0.00000 -0.01669 -0.01633 -1.27822 Item Value Threshold Converged? Maximum Force 0.026720 0.000450 NO RMS Force 0.004575 0.000300 NO Maximum Displacement 0.151216 0.001800 NO RMS Displacement 0.031362 0.001200 NO Predicted change in Energy=-1.739597D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.153802 0.360766 -0.296375 2 1 0 0.246710 1.432176 -0.306693 3 6 0 -0.013397 -0.277255 0.910885 4 1 0 0.066114 0.254536 1.837009 5 1 0 -0.028996 -1.347826 0.968839 6 6 0 0.007911 -0.293864 -1.496933 7 1 0 0.145498 0.224115 -2.426583 8 1 0 -0.000793 -1.365350 -1.538919 9 6 0 -2.307247 -0.660732 -0.349068 10 1 0 -2.412401 -1.730945 -0.338773 11 6 0 -2.135892 -0.000355 0.842586 12 1 0 -2.201006 -0.491432 1.788202 13 1 0 -2.110880 1.071581 0.876758 14 6 0 -2.134346 -0.029908 -1.561851 15 1 0 -2.262942 -0.565492 -2.482480 16 1 0 -2.106429 1.040247 -1.620846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075480 0.000000 3 C 1.375683 2.114782 0.000000 4 H 2.137826 2.452531 1.070901 0.000000 5 H 2.133885 3.071059 1.072252 1.824919 0.000000 6 C 1.375196 2.110192 2.407970 3.379246 2.681833 7 H 2.134603 2.442046 3.378655 4.264439 3.745709 8 H 2.132438 3.066886 2.680607 3.745050 2.507978 9 C 2.665145 3.302235 2.645050 3.354026 2.720185 10 H 3.310959 4.132460 3.070844 3.849571 2.745405 11 C 2.582700 3.008285 2.141571 2.429543 2.504122 12 H 3.258346 3.752354 2.366683 2.387191 2.474347 13 H 2.647694 2.662483 2.493985 2.515740 3.193157 14 C 2.643800 3.063093 3.267114 4.058963 3.545955 15 H 3.387870 3.875962 4.081479 4.975434 4.184993 16 H 2.706393 2.723576 3.539245 4.158611 4.089632 6 7 8 9 10 6 C 0.000000 7 H 1.073071 0.000000 8 H 1.072344 1.826403 0.000000 9 C 2.610009 3.333914 2.689231 0.000000 10 H 3.043755 3.837194 2.718430 1.075415 0.000000 11 C 3.186752 3.992818 3.477560 1.373135 2.113529 12 H 3.963643 4.876730 4.083431 2.146596 2.470851 13 H 3.462388 4.089194 4.028225 2.131225 3.069622 14 C 2.159434 2.451526 2.517137 1.377924 2.113471 15 H 2.490354 2.535190 2.578255 2.135997 2.444606 16 H 2.503126 2.527144 3.198017 2.133325 3.068686 11 12 13 14 15 11 C 0.000000 12 H 1.067514 0.000000 13 H 1.072773 1.811591 0.000000 14 C 2.404619 3.382351 2.675938 0.000000 15 H 3.375143 4.271774 3.740002 1.072822 0.000000 16 H 2.674363 3.738528 2.497804 1.072144 1.829019 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 0.947447 0.852016 0.369558 2 1 0 1.101243 0.998783 1.423818 3 6 0 1.600358 -0.184549 -0.256335 4 1 0 2.340569 -0.765505 0.254943 5 1 0 1.535127 -0.313033 -1.318861 6 6 0 -0.039951 1.578318 -0.253896 7 1 0 -0.534014 2.384449 0.253583 8 1 0 -0.168949 1.527096 -1.317220 9 6 0 -0.953491 -0.863895 -0.368737 10 1 0 -1.116032 -1.018929 -1.420432 11 6 0 0.046662 -1.565917 0.257648 12 1 0 0.606328 -2.332216 -0.231375 13 1 0 0.182094 -1.497841 1.319658 14 6 0 -1.606713 0.180072 0.249414 15 1 0 -2.378889 0.723221 -0.260173 16 1 0 -1.533349 0.317701 1.310153 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5377919 4.0892319 2.5321197 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 232.6901224124 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= 1.01D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "D:\Transition states\Tut part 2\b.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.992203 0.010664 -0.009666 0.123797 Ang= 14.32 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724687. 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) = -231.597922928 A.U. after 12 cycles NFock= 12 Conv=0.58D-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 0.048218280 -0.003299100 -0.000239549 2 1 0.000816384 -0.000376670 0.000654069 3 6 -0.021528609 0.015625945 -0.007091749 4 1 0.008622269 -0.000356320 0.001153609 5 1 0.004401940 0.000112668 0.000679231 6 6 -0.018872029 0.014772680 -0.001038077 7 1 0.006870974 -0.001519004 0.000160298 8 1 0.004134884 0.000214845 -0.000882207 9 6 -0.045483551 0.002341281 -0.000562469 10 1 -0.000723710 0.000368558 0.000216047 11 6 0.020835536 -0.011057055 0.000077273 12 1 -0.013035365 -0.002617882 0.002335199 13 1 -0.004751921 -0.000158130 0.000071193 14 6 0.020495888 -0.015693118 0.006090301 15 1 -0.005244323 0.001701360 -0.000331663 16 1 -0.004756648 -0.000060060 -0.001291508 ------------------------------------------------------------------- Cartesian Forces: Max 0.048218280 RMS 0.012440221 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016964507 RMS 0.002991528 Search for a saddle point. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.06247 0.00814 0.00989 0.01161 0.01301 Eigenvalues --- 0.01505 0.01521 0.01733 0.01952 0.02326 Eigenvalues --- 0.02425 0.02598 0.02909 0.03142 0.03273 Eigenvalues --- 0.04216 0.05762 0.05944 0.06080 0.06264 Eigenvalues --- 0.06431 0.06897 0.07618 0.08039 0.08383 Eigenvalues --- 0.08923 0.09651 0.10314 0.30266 0.34291 Eigenvalues --- 0.37384 0.38852 0.39037 0.39649 0.39687 Eigenvalues --- 0.39837 0.39876 0.40175 0.40461 0.40581 Eigenvalues --- 0.41253 0.49690 Eigenvectors required to have negative eigenvalues: R12 R7 D54 D51 D48 1 -0.47737 0.40018 0.24605 0.19613 0.18584 D16 D65 R8 D13 D1 1 0.16912 -0.15794 0.15634 0.15153 0.14683 RFO step: Lambda0=5.145911742D-05 Lambda=-2.10738547D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.684 Iteration 1 RMS(Cart)= 0.02870736 RMS(Int)= 0.00103983 Iteration 2 RMS(Cart)= 0.00078038 RMS(Int)= 0.00078290 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00078290 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03236 -0.00031 0.00000 -0.00032 -0.00032 2.03205 R2 2.59966 -0.00170 0.00000 0.00077 0.00117 2.60083 R3 2.59874 -0.00171 0.00000 0.00889 0.00899 2.60773 R4 5.03639 0.01696 0.00000 0.18163 0.18121 5.21761 R5 2.02371 -0.00020 0.00000 0.00167 0.00170 2.02541 R6 2.02626 -0.00014 0.00000 -0.00008 -0.00008 2.02619 R7 4.04698 0.00085 0.00000 -0.04357 -0.04310 4.00388 R8 4.47238 0.00529 0.00000 0.06616 0.06631 4.53869 R9 4.51114 0.00539 0.00000 0.11449 0.11404 4.62518 R10 2.02781 0.00001 0.00000 0.00100 0.00100 2.02881 R11 2.02644 -0.00021 0.00000 -0.00005 -0.00005 2.02638 R12 4.08074 0.00542 0.00000 -0.06580 -0.06588 4.01486 R13 2.03224 -0.00029 0.00000 -0.00017 -0.00017 2.03207 R14 2.59485 -0.00082 0.00000 0.00397 0.00373 2.59858 R15 2.60390 -0.00302 0.00000 0.00620 0.00659 2.61049 R16 2.01731 -0.00065 0.00000 0.00264 0.00275 2.02006 R17 2.02725 -0.00027 0.00000 -0.00049 -0.00049 2.02675 R18 2.02734 0.00006 0.00000 0.00115 0.00115 2.02849 R19 2.02606 -0.00011 0.00000 0.00013 0.00013 2.02619 A1 2.07253 0.00018 0.00000 0.00276 0.00319 2.07572 A2 2.06578 -0.00034 0.00000 0.00242 0.00290 2.06868 A3 2.05038 0.00095 0.00000 0.02969 0.02927 2.07966 A4 2.13230 -0.00046 0.00000 -0.01470 -0.01746 2.11484 A5 1.29466 -0.00396 0.00000 -0.04987 -0.04947 1.24519 A6 1.26854 -0.00005 0.00000 -0.02788 -0.02832 1.24022 A7 2.11718 0.00014 0.00000 -0.00147 -0.00361 2.11357 A8 2.10861 -0.00050 0.00000 -0.00740 -0.00865 2.09996 A9 1.60330 0.00550 0.00000 0.06228 0.06292 1.66622 A10 2.07102 0.00477 0.00000 0.05620 0.05612 2.12715 A11 2.03772 -0.00059 0.00000 -0.00867 -0.00928 2.02844 A12 1.60776 0.00061 0.00000 0.03182 0.03149 1.63925 A13 1.68746 -0.00180 0.00000 -0.01278 -0.01280 1.67466 A14 1.44664 -0.00097 0.00000 -0.00628 -0.00574 1.44090 A15 2.10941 -0.00014 0.00000 -0.00679 -0.00975 2.09966 A16 2.10678 -0.00046 0.00000 -0.00891 -0.01001 2.09677 A17 1.64416 0.00138 0.00000 0.04263 0.04313 1.68729 A18 2.03694 -0.00062 0.00000 -0.00837 -0.00926 2.02768 A19 1.61296 0.00556 0.00000 0.06221 0.06237 1.67533 A20 1.68394 -0.00223 0.00000 -0.01325 -0.01336 1.67059 A21 2.06182 0.00073 0.00000 0.02801 0.02746 2.08928 A22 1.24852 -0.00112 0.00000 -0.02360 -0.02373 1.22480 A23 1.29331 -0.00292 0.00000 -0.04735 -0.04700 1.24632 A24 2.07430 -0.00014 0.00000 0.00039 0.00073 2.07503 A25 2.06722 -0.00006 0.00000 0.00063 0.00124 2.06846 A26 2.12704 -0.00051 0.00000 -0.01063 -0.01318 2.11385 A27 1.66009 0.00194 0.00000 0.03188 0.03222 1.69231 A28 1.67606 -0.00145 0.00000 -0.00989 -0.01005 1.66602 A29 2.14110 0.00028 0.00000 -0.00703 -0.00901 2.13210 A30 2.10727 -0.00018 0.00000 -0.00554 -0.00648 2.10079 A31 2.01847 -0.00072 0.00000 -0.00289 -0.00377 2.01470 A32 1.38618 -0.00150 0.00000 -0.04391 -0.04374 1.34244 A33 1.61287 0.00522 0.00000 0.06539 0.06581 1.67868 A34 1.65458 0.00214 0.00000 0.03819 0.03806 1.69264 A35 1.66878 -0.00236 0.00000 -0.00924 -0.00907 1.65971 A36 2.10796 -0.00003 0.00000 -0.00575 -0.00870 2.09926 A37 2.10442 -0.00069 0.00000 -0.00877 -0.01025 2.09417 A38 2.04228 -0.00058 0.00000 -0.00982 -0.01071 2.03157 D1 -0.13063 -0.00364 0.00000 -0.05609 -0.05611 -0.18674 D2 -3.05349 0.00163 0.00000 0.04119 0.04113 -3.01236 D3 1.50327 0.00045 0.00000 0.01918 0.01921 1.52248 D4 1.49649 -0.00005 0.00000 0.01540 0.01546 1.51195 D5 -3.09960 0.00060 0.00000 0.00842 0.00808 -3.09152 D6 0.26072 0.00588 0.00000 0.10571 0.10533 0.36605 D7 -1.46571 0.00469 0.00000 0.08370 0.08341 -1.38230 D8 -1.47249 0.00419 0.00000 0.07991 0.07966 -1.39283 D9 -2.10374 -0.00283 0.00000 -0.06610 -0.06630 -2.17004 D10 1.25658 0.00245 0.00000 0.03119 0.03095 1.28753 D11 -0.46984 0.00126 0.00000 0.00918 0.00902 -0.46082 D12 -0.47662 0.00076 0.00000 0.00539 0.00527 -0.47135 D13 0.17448 0.00349 0.00000 0.06109 0.06089 0.23538 D14 3.04654 -0.00199 0.00000 -0.04592 -0.04578 3.00077 D15 -1.48960 -0.00385 0.00000 -0.03684 -0.03705 -1.52665 D16 -3.13908 -0.00069 0.00000 -0.00315 -0.00301 3.14109 D17 -0.26703 -0.00617 0.00000 -0.11015 -0.10968 -0.37671 D18 1.48002 -0.00803 0.00000 -0.10107 -0.10095 1.37906 D19 2.13608 0.00459 0.00000 0.08202 0.08130 2.21737 D20 -1.27505 -0.00089 0.00000 -0.02498 -0.02537 -1.30042 D21 0.47199 -0.00275 0.00000 -0.01590 -0.01664 0.45535 D22 -3.14126 0.00041 0.00000 0.00741 0.00740 -3.13386 D23 -1.16081 -0.00034 0.00000 -0.00617 -0.00640 -1.16721 D24 1.14946 0.00187 0.00000 0.03043 0.03066 1.18012 D25 -1.14134 -0.00122 0.00000 -0.01372 -0.01424 -1.15559 D26 0.83910 -0.00196 0.00000 -0.02730 -0.02804 0.81106 D27 -3.13381 0.00025 0.00000 0.00930 0.00901 -3.12479 D28 1.16106 0.00092 0.00000 0.02008 0.02040 1.18146 D29 3.14151 0.00017 0.00000 0.00650 0.00661 -3.13507 D30 -0.83140 0.00238 0.00000 0.04310 0.04366 -0.78774 D31 1.01378 0.00040 0.00000 0.00833 0.00647 1.02025 D32 -1.11028 0.00048 0.00000 0.00995 0.00906 -1.10122 D33 3.13310 0.00092 0.00000 0.01272 0.01260 -3.13748 D34 1.00905 0.00101 0.00000 0.01434 0.01519 1.02423 D35 -1.10369 0.00024 0.00000 0.00744 0.00647 -1.09721 D36 3.05544 0.00032 0.00000 0.00906 0.00907 3.06450 D37 0.91981 -0.00217 0.00000 -0.03954 -0.03998 0.87982 D38 -0.99779 0.00102 0.00000 0.00528 0.00738 -0.99041 D39 -3.11250 0.00020 0.00000 -0.00081 -0.00048 -3.11299 D40 1.11483 0.00080 0.00000 0.00458 0.00584 1.12067 D41 -3.11296 0.00042 0.00000 0.00119 0.00132 -3.11164 D42 1.05551 -0.00041 0.00000 -0.00491 -0.00654 1.04896 D43 -1.00034 0.00019 0.00000 0.00048 -0.00022 -1.00056 D44 1.12421 0.00045 0.00000 0.00176 0.00271 1.12692 D45 -0.99050 -0.00037 0.00000 -0.00434 -0.00515 -0.99566 D46 -3.04636 0.00023 0.00000 0.00105 0.00117 -3.04518 D47 -0.47989 0.00186 0.00000 0.01287 0.01366 -0.46623 D48 -2.07558 -0.00256 0.00000 -0.07484 -0.07437 -2.14995 D49 1.26780 0.00132 0.00000 0.01988 0.02035 1.28815 D50 1.48461 0.00221 0.00000 0.03421 0.03446 1.51907 D51 -0.11108 -0.00221 0.00000 -0.05350 -0.05357 -0.16465 D52 -3.05088 0.00167 0.00000 0.04122 0.04115 -3.00973 D53 -1.47111 0.00670 0.00000 0.09456 0.09449 -1.37662 D54 -3.06680 0.00228 0.00000 0.00685 0.00647 -3.06033 D55 0.27658 0.00616 0.00000 0.10157 0.10119 0.37777 D56 0.46633 -0.00199 0.00000 -0.01294 -0.01298 0.45335 D57 2.16000 0.00367 0.00000 0.07064 0.07040 2.23040 D58 -1.24352 -0.00229 0.00000 -0.04043 -0.04032 -1.28384 D59 -1.51959 -0.00147 0.00000 -0.02273 -0.02282 -1.54241 D60 0.17408 0.00419 0.00000 0.06085 0.06057 0.23464 D61 3.05375 -0.00177 0.00000 -0.05023 -0.05016 3.00359 D62 1.43685 -0.00595 0.00000 -0.08286 -0.08268 1.35417 D63 3.13052 -0.00029 0.00000 0.00071 0.00070 3.13123 D64 -0.27299 -0.00625 0.00000 -0.11036 -0.11002 -0.38301 D65 2.05565 0.00318 0.00000 0.06385 0.06407 2.11972 D66 -1.27822 -0.00047 0.00000 -0.02666 -0.02657 -1.30479 Item Value Threshold Converged? Maximum Force 0.016965 0.000450 NO RMS Force 0.002992 0.000300 NO Maximum Displacement 0.148935 0.001800 NO RMS Displacement 0.028671 0.001200 NO Predicted change in Energy=-1.195168D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.200529 0.379656 -0.302668 2 1 0 0.325523 1.447659 -0.309104 3 6 0 -0.029632 -0.256515 0.895881 4 1 0 0.082053 0.261071 1.827752 5 1 0 -0.039707 -1.327459 0.947043 6 6 0 0.000756 -0.267735 -1.504849 7 1 0 0.184238 0.242105 -2.431681 8 1 0 0.002199 -1.339258 -1.546034 9 6 0 -2.350326 -0.676357 -0.338832 10 1 0 -2.485731 -1.743037 -0.325367 11 6 0 -2.134532 -0.019006 0.849547 12 1 0 -2.242567 -0.504160 1.795935 13 1 0 -2.116910 1.052906 0.880793 14 6 0 -2.112845 -0.057004 -1.550568 15 1 0 -2.276840 -0.585982 -2.470100 16 1 0 -2.100502 1.013377 -1.611988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075312 0.000000 3 C 1.376301 2.117152 0.000000 4 H 2.137004 2.456302 1.071798 0.000000 5 H 2.129256 3.067992 1.072213 1.820412 0.000000 6 C 1.379951 2.116095 2.400948 3.375274 2.671409 7 H 2.133514 2.445129 3.371502 4.260700 3.732218 8 H 2.130718 3.066177 2.671384 3.734951 2.493457 9 C 2.761039 3.416503 2.662030 3.389590 2.723301 10 H 3.423790 4.252523 3.119875 3.904598 2.788327 11 C 2.634206 3.089571 2.118765 2.438970 2.471810 12 H 3.339758 3.851736 2.401772 2.447539 2.500206 13 H 2.687819 2.745389 2.464050 2.521740 3.159953 14 C 2.664513 3.122640 3.219424 4.041261 3.485687 15 H 3.430391 3.946884 4.060581 4.975279 4.151074 16 H 2.722254 2.787777 3.491494 4.142622 4.034231 6 7 8 9 10 6 C 0.000000 7 H 1.073601 0.000000 8 H 1.072315 1.821597 0.000000 9 C 2.655966 3.412859 2.726014 0.000000 10 H 3.122549 3.937776 2.800511 1.075324 0.000000 11 C 3.188182 4.026330 3.470950 1.375108 2.115667 12 H 3.997946 4.931433 4.111584 2.144410 2.468576 13 H 3.452520 4.114021 4.012800 2.128924 3.067271 14 C 2.124572 2.478390 2.473380 1.381412 2.117278 15 H 2.494080 2.596943 2.572031 2.134449 2.445872 16 H 2.463333 2.546918 3.156040 2.130385 3.066204 11 12 13 14 15 11 C 0.000000 12 H 1.068969 0.000000 13 H 1.072513 1.810450 0.000000 14 C 2.400514 3.378736 2.672720 0.000000 15 H 3.370723 4.266957 3.733633 1.073430 0.000000 16 H 2.669481 3.733234 2.493148 1.072212 1.823568 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 1.300809 0.293153 0.341576 2 1 0 1.570406 0.354124 1.380756 3 6 0 1.276126 -0.940261 -0.268576 4 1 0 1.679305 -1.806387 0.217247 5 1 0 1.127199 -1.017369 -1.327592 6 6 0 0.730051 1.397735 -0.257090 7 1 0 0.756952 2.353256 0.231659 8 1 0 0.570040 1.413022 -1.317289 9 6 0 -1.307733 -0.303722 -0.338561 10 1 0 -1.585466 -0.373966 -1.375022 11 6 0 -0.723474 -1.390855 0.267827 12 1 0 -0.669731 -2.346825 -0.207493 13 1 0 -0.547468 -1.391943 1.325799 14 6 0 -1.281548 0.943847 0.254049 15 1 0 -1.733644 1.785271 -0.235711 16 1 0 -1.132973 1.031441 1.312299 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5610494 4.0301947 2.5023274 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 232.0919063935 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= 1.00D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "D:\Transition states\Tut part 2\b.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.967013 0.005094 -0.011406 0.254420 Ang= 29.51 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724645. 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) = -231.609766708 A.U. after 12 cycles NFock= 12 Conv=0.36D-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 0.028487436 -0.004392723 0.000155012 2 1 0.000936166 -0.000282699 0.000498121 3 6 -0.015161376 0.011656024 -0.003186114 4 1 0.006661525 -0.000428574 0.000981074 5 1 0.003409412 -0.000000600 0.000855447 6 6 -0.016091069 0.010527471 -0.001171741 7 1 0.003871971 -0.001443774 -0.000270301 8 1 0.003617337 -0.000020466 -0.000885856 9 6 -0.026769213 0.002874545 -0.000228590 10 1 -0.000771600 0.000233778 0.000230941 11 6 0.016416109 -0.008027181 0.000212758 12 1 -0.009876186 -0.001864718 0.001824898 13 1 -0.003717347 0.000048509 0.000181571 14 6 0.016300623 -0.010534279 0.002794656 15 1 -0.003271033 0.001575206 -0.000575964 16 1 -0.004042754 0.000079481 -0.001415912 ------------------------------------------------------------------- Cartesian Forces: Max 0.028487436 RMS 0.008243810 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008990629 RMS 0.001785217 Search for a saddle point. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.06221 0.00797 0.00981 0.01169 0.01341 Eigenvalues --- 0.01495 0.01601 0.01716 0.01946 0.02308 Eigenvalues --- 0.02411 0.02586 0.02927 0.03116 0.03246 Eigenvalues --- 0.04177 0.05708 0.05874 0.06050 0.06177 Eigenvalues --- 0.06326 0.06818 0.07543 0.07956 0.08286 Eigenvalues --- 0.08839 0.09426 0.10150 0.30054 0.34160 Eigenvalues --- 0.37300 0.38830 0.39036 0.39641 0.39682 Eigenvalues --- 0.39835 0.39870 0.40170 0.40459 0.40518 Eigenvalues --- 0.41203 0.49500 Eigenvectors required to have negative eigenvalues: R12 R7 D54 D51 D48 1 -0.48368 0.40359 0.24347 0.19308 0.18455 D16 R8 D65 D13 R15 1 0.16707 0.15734 -0.15545 0.14980 0.14874 RFO step: Lambda0=1.082385391D-07 Lambda=-1.16822510D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.787 Iteration 1 RMS(Cart)= 0.02544929 RMS(Int)= 0.00107511 Iteration 2 RMS(Cart)= 0.00078690 RMS(Int)= 0.00081939 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00081939 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03205 -0.00017 0.00000 0.00002 0.00002 2.03206 R2 2.60083 0.00008 0.00000 0.00557 0.00592 2.60676 R3 2.60773 0.00038 0.00000 0.01054 0.01076 2.61849 R4 5.21761 0.00899 0.00000 0.14664 0.14607 5.36368 R5 2.02541 0.00011 0.00000 0.00225 0.00235 2.02775 R6 2.02619 0.00001 0.00000 0.00062 0.00062 2.02681 R7 4.00388 -0.00022 0.00000 -0.06023 -0.06003 3.94386 R8 4.53869 0.00315 0.00000 0.07003 0.07009 4.60879 R9 4.62518 0.00407 0.00000 0.15046 0.15017 4.77535 R10 2.02881 0.00021 0.00000 0.00153 0.00153 2.03034 R11 2.02638 0.00006 0.00000 0.00106 0.00106 2.02744 R12 4.01486 0.00084 0.00000 -0.08221 -0.08208 3.93278 R13 2.03207 -0.00013 0.00000 0.00014 0.00014 2.03220 R14 2.59858 0.00050 0.00000 0.00853 0.00851 2.60709 R15 2.61049 -0.00014 0.00000 0.00800 0.00829 2.61878 R16 2.02006 0.00023 0.00000 0.00397 0.00417 2.02423 R17 2.02675 -0.00001 0.00000 0.00010 0.00010 2.02686 R18 2.02849 0.00022 0.00000 0.00174 0.00174 2.03023 R19 2.02619 0.00011 0.00000 0.00125 0.00125 2.02744 A1 2.07572 -0.00013 0.00000 -0.00135 -0.00095 2.07477 A2 2.06868 -0.00030 0.00000 0.00059 0.00114 2.06982 A3 2.07966 0.00068 0.00000 0.02695 0.02647 2.10613 A4 2.11484 -0.00011 0.00000 -0.01210 -0.01485 2.09999 A5 1.24519 -0.00193 0.00000 -0.04044 -0.04021 1.20498 A6 1.24022 -0.00050 0.00000 -0.03055 -0.03075 1.20946 A7 2.11357 0.00020 0.00000 -0.00598 -0.00888 2.10469 A8 2.09996 -0.00053 0.00000 -0.01045 -0.01185 2.08811 A9 1.66622 0.00288 0.00000 0.05636 0.05685 1.72307 A10 2.12715 0.00256 0.00000 0.04870 0.04816 2.17531 A11 2.02844 -0.00063 0.00000 -0.01310 -0.01418 2.01426 A12 1.63925 0.00089 0.00000 0.04473 0.04461 1.68386 A13 1.67466 -0.00070 0.00000 -0.00573 -0.00578 1.66887 A14 1.44090 -0.00034 0.00000 -0.00311 -0.00225 1.43865 A15 2.09966 0.00004 0.00000 -0.00692 -0.00938 2.09028 A16 2.09677 -0.00063 0.00000 -0.01298 -0.01452 2.08226 A17 1.68729 0.00132 0.00000 0.04577 0.04603 1.73332 A18 2.02768 -0.00063 0.00000 -0.01473 -0.01593 2.01175 A19 1.67533 0.00277 0.00000 0.04731 0.04731 1.72263 A20 1.67059 -0.00079 0.00000 0.00120 0.00141 1.67200 A21 2.08928 0.00060 0.00000 0.02537 0.02485 2.11413 A22 1.22480 -0.00081 0.00000 -0.02338 -0.02341 1.20139 A23 1.24632 -0.00161 0.00000 -0.03852 -0.03837 1.20795 A24 2.07503 -0.00018 0.00000 -0.00327 -0.00290 2.07213 A25 2.06846 -0.00017 0.00000 -0.00012 0.00055 2.06901 A26 2.11385 -0.00022 0.00000 -0.00833 -0.01077 2.10309 A27 1.69231 0.00136 0.00000 0.03507 0.03524 1.72755 A28 1.66602 -0.00059 0.00000 -0.00225 -0.00228 1.66373 A29 2.13210 0.00008 0.00000 -0.01514 -0.01799 2.11411 A30 2.10079 -0.00041 0.00000 -0.00918 -0.01053 2.09025 A31 2.01470 -0.00042 0.00000 -0.00469 -0.00666 2.00804 A32 1.34244 -0.00117 0.00000 -0.05641 -0.05641 1.28603 A33 1.67868 0.00288 0.00000 0.05627 0.05648 1.73517 A34 1.69264 0.00137 0.00000 0.03623 0.03615 1.72879 A35 1.65971 -0.00073 0.00000 0.00603 0.00632 1.66603 A36 2.09926 0.00001 0.00000 -0.00662 -0.00912 2.09014 A37 2.09417 -0.00060 0.00000 -0.01247 -0.01440 2.07977 A38 2.03157 -0.00071 0.00000 -0.01695 -0.01821 2.01336 D1 -0.18674 -0.00235 0.00000 -0.06469 -0.06444 -0.25118 D2 -3.01236 0.00135 0.00000 0.04776 0.04749 -2.96487 D3 1.52248 0.00052 0.00000 0.02216 0.02235 1.54483 D4 1.51195 0.00039 0.00000 0.02507 0.02521 1.53716 D5 -3.09152 0.00033 0.00000 -0.00228 -0.00228 -3.09380 D6 0.36605 0.00403 0.00000 0.11017 0.10965 0.47569 D7 -1.38230 0.00321 0.00000 0.08458 0.08451 -1.29779 D8 -1.39283 0.00307 0.00000 0.08748 0.08737 -1.30546 D9 -2.17004 -0.00227 0.00000 -0.07743 -0.07722 -2.24726 D10 1.28753 0.00144 0.00000 0.03503 0.03470 1.32223 D11 -0.46082 0.00061 0.00000 0.00943 0.00957 -0.45126 D12 -0.47135 0.00048 0.00000 0.01234 0.01242 -0.45892 D13 0.23538 0.00222 0.00000 0.05119 0.05100 0.28638 D14 3.00077 -0.00162 0.00000 -0.05788 -0.05754 2.94323 D15 -1.52665 -0.00188 0.00000 -0.03138 -0.03152 -1.55817 D16 3.14109 -0.00043 0.00000 -0.01123 -0.01125 3.12984 D17 -0.37671 -0.00427 0.00000 -0.12030 -0.11979 -0.49650 D18 1.37906 -0.00453 0.00000 -0.09380 -0.09377 1.28529 D19 2.21737 0.00282 0.00000 0.06846 0.06785 2.28523 D20 -1.30042 -0.00102 0.00000 -0.04061 -0.04069 -1.34111 D21 0.45535 -0.00128 0.00000 -0.01411 -0.01467 0.44068 D22 -3.13386 0.00026 0.00000 0.00615 0.00613 -3.12773 D23 -1.16721 -0.00041 0.00000 -0.01244 -0.01263 -1.17984 D24 1.18012 0.00131 0.00000 0.02784 0.02787 1.20798 D25 -1.15559 -0.00086 0.00000 -0.01750 -0.01797 -1.17356 D26 0.81106 -0.00154 0.00000 -0.03609 -0.03673 0.77433 D27 -3.12479 0.00018 0.00000 0.00419 0.00376 -3.12103 D28 1.18146 0.00094 0.00000 0.02328 0.02347 1.20493 D29 -3.13507 0.00026 0.00000 0.00468 0.00470 -3.13037 D30 -0.78774 0.00198 0.00000 0.04497 0.04520 -0.74255 D31 1.02025 -0.00030 0.00000 -0.00577 -0.00761 1.01264 D32 -1.10122 -0.00001 0.00000 -0.00248 -0.00318 -1.10440 D33 -3.13748 0.00044 0.00000 0.00298 0.00292 -3.13456 D34 1.02423 0.00073 0.00000 0.00628 0.00735 1.03158 D35 -1.09721 -0.00015 0.00000 -0.00426 -0.00528 -1.10250 D36 3.06450 0.00013 0.00000 -0.00096 -0.00085 3.06365 D37 0.87982 -0.00162 0.00000 -0.03930 -0.04002 0.83980 D38 -0.99041 0.00107 0.00000 0.01245 0.01416 -0.97625 D39 -3.11299 0.00018 0.00000 0.00008 0.00041 -3.11258 D40 1.12067 0.00082 0.00000 0.01033 0.01143 1.13210 D41 -3.11164 0.00022 0.00000 0.00108 0.00127 -3.11038 D42 1.04896 -0.00068 0.00000 -0.01130 -0.01248 1.03648 D43 -1.00056 -0.00004 0.00000 -0.00104 -0.00147 -1.00203 D44 1.12692 0.00053 0.00000 0.00802 0.00886 1.13578 D45 -0.99566 -0.00037 0.00000 -0.00436 -0.00489 -1.00055 D46 -3.04518 0.00027 0.00000 0.00589 0.00612 -3.03906 D47 -0.46623 0.00094 0.00000 0.01332 0.01403 -0.45220 D48 -2.14995 -0.00213 0.00000 -0.08847 -0.08789 -2.23784 D49 1.28815 0.00099 0.00000 0.03022 0.03038 1.31853 D50 1.51907 0.00129 0.00000 0.03265 0.03297 1.55204 D51 -0.16465 -0.00178 0.00000 -0.06914 -0.06895 -0.23359 D52 -3.00973 0.00134 0.00000 0.04955 0.04933 -2.96041 D53 -1.37662 0.00398 0.00000 0.08743 0.08752 -1.28909 D54 -3.06033 0.00090 0.00000 -0.01437 -0.01440 -3.07473 D55 0.37777 0.00403 0.00000 0.10433 0.10388 0.48164 D56 0.45335 -0.00092 0.00000 -0.01200 -0.01230 0.44104 D57 2.23040 0.00249 0.00000 0.06409 0.06371 2.29411 D58 -1.28384 -0.00168 0.00000 -0.05045 -0.05027 -1.33411 D59 -1.54241 -0.00091 0.00000 -0.02395 -0.02409 -1.56651 D60 0.23464 0.00250 0.00000 0.05215 0.05192 0.28656 D61 3.00359 -0.00167 0.00000 -0.06239 -0.06206 2.94153 D62 1.35417 -0.00359 0.00000 -0.07895 -0.07902 1.27515 D63 3.13123 -0.00018 0.00000 -0.00285 -0.00301 3.12822 D64 -0.38301 -0.00434 0.00000 -0.11739 -0.11698 -0.50000 D65 2.11972 0.00229 0.00000 0.07423 0.07393 2.19364 D66 -1.30479 -0.00070 0.00000 -0.03963 -0.03962 -1.34441 Item Value Threshold Converged? Maximum Force 0.008991 0.000450 NO RMS Force 0.001785 0.000300 NO Maximum Displacement 0.136719 0.001800 NO RMS Displacement 0.025414 0.001200 NO Predicted change in Energy=-7.049742D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.241490 0.391463 -0.306651 2 1 0 0.397871 1.455347 -0.310197 3 6 0 -0.046746 -0.235496 0.887789 4 1 0 0.108858 0.270116 1.821363 5 1 0 -0.044188 -1.306827 0.938640 6 6 0 -0.014517 -0.245174 -1.510463 7 1 0 0.203387 0.255738 -2.435644 8 1 0 0.009714 -1.316923 -1.553262 9 6 0 -2.384189 -0.686147 -0.333343 10 1 0 -2.549283 -1.748671 -0.317148 11 6 0 -2.124079 -0.037369 0.856096 12 1 0 -2.291546 -0.519362 1.797930 13 1 0 -2.122322 1.034706 0.888509 14 6 0 -2.088836 -0.080252 -1.544170 15 1 0 -2.284928 -0.601321 -2.463011 16 1 0 -2.104981 0.990436 -1.610678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075322 0.000000 3 C 1.379436 2.119388 0.000000 4 H 2.135593 2.455982 1.073041 0.000000 5 H 2.125218 3.063432 1.072540 1.813662 0.000000 6 C 1.385644 2.121903 2.398488 3.373693 2.669474 7 H 2.133656 2.448349 3.368841 4.258081 3.726754 8 H 2.127520 3.062900 2.670468 3.730498 2.492505 9 C 2.838335 3.510897 2.675423 3.431105 2.734738 10 H 3.516916 4.353332 3.162952 3.964145 2.836853 11 C 2.670541 3.154152 2.087000 2.451998 2.438090 12 H 3.416889 3.946725 2.438865 2.527006 2.531620 13 H 2.725762 2.822271 2.433399 2.536332 3.131123 14 C 2.680370 3.172454 3.179411 4.034777 3.442298 15 H 3.466741 4.007730 4.046127 4.984523 4.133991 16 H 2.750487 2.858612 3.461442 4.147149 4.002913 6 7 8 9 10 6 C 0.000000 7 H 1.074410 0.000000 8 H 1.072877 1.813662 0.000000 9 C 2.682427 3.464444 2.759864 0.000000 10 H 3.179551 4.010346 2.874517 1.075396 0.000000 11 C 3.177110 4.042099 3.463428 1.379614 2.117983 12 H 4.025606 4.974799 4.142751 2.139796 2.459916 13 H 3.440349 4.131067 4.004745 2.126695 3.063184 14 C 2.081137 2.482318 2.435846 1.385801 2.121607 15 H 2.487760 2.631921 2.570041 2.133666 2.447657 16 H 2.430393 2.559084 3.130357 2.126141 3.061590 11 12 13 14 15 11 C 0.000000 12 H 1.071175 0.000000 13 H 1.072567 1.808539 0.000000 14 C 2.400907 3.376913 2.676224 0.000000 15 H 3.370516 4.261734 3.733056 1.074352 0.000000 16 H 2.672400 3.732681 2.499640 1.072873 1.814535 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 1.382420 0.020037 0.313651 2 1 0 1.714337 0.020286 1.336465 3 6 0 1.030224 -1.178165 -0.272109 4 1 0 1.296798 -2.110142 0.188080 5 1 0 0.855140 -1.220470 -1.329416 6 6 0 0.986691 1.219870 -0.255390 7 1 0 1.256772 2.147671 0.214288 8 1 0 0.830018 1.271870 -1.315491 9 6 0 -1.386060 -0.030117 -0.310165 10 1 0 -1.725947 -0.043302 -1.330351 11 6 0 -0.984698 -1.215547 0.270351 12 1 0 -1.201400 -2.158502 -0.189313 13 1 0 -0.802680 -1.256326 1.326573 14 6 0 -1.030875 1.184859 0.253857 15 1 0 -1.339481 2.100917 -0.215006 16 1 0 -0.869769 1.242376 1.313004 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5905514 3.9921028 2.4793831 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6964149693 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: "D:\Transition states\Tut part 2\b.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994476 0.000508 -0.009820 0.104498 Ang= 12.05 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724631. 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) = -231.616695747 A.U. after 12 cycles NFock= 12 Conv=0.22D-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 0.011705330 -0.003773859 0.000244929 2 1 0.000807374 -0.000186761 0.000272013 3 6 -0.007423995 0.006736660 -0.000588300 4 1 0.003936008 -0.000217409 0.000713735 5 1 0.002084721 -0.000111765 0.000869982 6 6 -0.010714978 0.005618175 -0.000840827 7 1 0.001587258 -0.000856124 -0.000418027 8 1 0.002203500 -0.000127523 -0.000881277 9 6 -0.011361889 0.002442414 0.000792973 10 1 -0.000595386 0.000116599 0.000105443 11 6 0.008948880 -0.004879790 -0.000667468 12 1 -0.005523094 -0.001072448 0.001238948 13 1 -0.002290480 0.000229929 0.000376532 14 6 0.010366750 -0.004934328 0.000579832 15 1 -0.001379662 0.000885879 -0.000506652 16 1 -0.002350336 0.000130352 -0.001291835 ------------------------------------------------------------------- Cartesian Forces: Max 0.011705330 RMS 0.004212057 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002961234 RMS 0.000875008 Search for a saddle point. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.06169 0.00792 0.00975 0.01161 0.01341 Eigenvalues --- 0.01465 0.01664 0.01703 0.01936 0.02281 Eigenvalues --- 0.02394 0.02572 0.02911 0.03081 0.03212 Eigenvalues --- 0.04125 0.05630 0.05766 0.05995 0.06046 Eigenvalues --- 0.06251 0.06726 0.07448 0.07854 0.08201 Eigenvalues --- 0.08793 0.09175 0.09956 0.29807 0.33971 Eigenvalues --- 0.37153 0.38802 0.39035 0.39629 0.39676 Eigenvalues --- 0.39832 0.39861 0.40164 0.40440 0.40470 Eigenvalues --- 0.41158 0.49265 Eigenvectors required to have negative eigenvalues: R12 R7 D54 D51 D48 1 0.49491 -0.40369 -0.23864 -0.18565 -0.17761 D16 R8 R15 D13 D65 1 -0.16419 -0.16306 -0.15227 -0.15017 0.14806 RFO step: Lambda0=4.449940325D-05 Lambda=-4.20051151D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02177649 RMS(Int)= 0.00100687 Iteration 2 RMS(Cart)= 0.00069657 RMS(Int)= 0.00075158 Iteration 3 RMS(Cart)= 0.00000042 RMS(Int)= 0.00075158 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03206 -0.00007 0.00000 0.00070 0.00070 2.03276 R2 2.60676 0.00075 0.00000 0.01041 0.01064 2.61740 R3 2.61849 0.00126 0.00000 0.00706 0.00723 2.62572 R4 5.36368 0.00296 0.00000 0.08651 0.08572 5.44939 R5 2.02775 0.00029 0.00000 0.00276 0.00282 2.03057 R6 2.02681 0.00016 0.00000 0.00148 0.00148 2.02829 R7 3.94386 -0.00032 0.00000 -0.07668 -0.07690 3.86696 R8 4.60879 0.00143 0.00000 0.06329 0.06319 4.67197 R9 4.77535 0.00249 0.00000 0.17872 0.17879 4.95414 R10 2.03034 0.00028 0.00000 0.00206 0.00206 2.03240 R11 2.02744 0.00021 0.00000 0.00196 0.00196 2.02941 R12 3.93278 -0.00180 0.00000 -0.07774 -0.07725 3.85553 R13 2.03220 -0.00002 0.00000 0.00054 0.00054 2.03274 R14 2.60709 0.00043 0.00000 0.01299 0.01335 2.62044 R15 2.61878 0.00139 0.00000 0.00671 0.00702 2.62580 R16 2.02423 0.00070 0.00000 0.00540 0.00565 2.02988 R17 2.02686 0.00024 0.00000 0.00127 0.00127 2.02813 R18 2.03023 0.00026 0.00000 0.00228 0.00228 2.03251 R19 2.02744 0.00025 0.00000 0.00211 0.00211 2.02954 A1 2.07477 -0.00026 0.00000 -0.00671 -0.00629 2.06849 A2 2.06982 -0.00033 0.00000 -0.00422 -0.00372 2.06610 A3 2.10613 0.00031 0.00000 0.02191 0.02149 2.12762 A4 2.09999 0.00028 0.00000 -0.00122 -0.00321 2.09678 A5 1.20498 -0.00046 0.00000 -0.02468 -0.02466 1.18032 A6 1.20946 -0.00040 0.00000 -0.02323 -0.02312 1.18634 A7 2.10469 0.00020 0.00000 -0.01500 -0.01808 2.08660 A8 2.08811 -0.00031 0.00000 -0.01023 -0.01144 2.07667 A9 1.72307 0.00080 0.00000 0.04335 0.04355 1.76662 A10 2.17531 0.00078 0.00000 0.03449 0.03329 2.20860 A11 2.01426 -0.00056 0.00000 -0.01721 -0.01879 1.99547 A12 1.68386 0.00082 0.00000 0.05615 0.05659 1.74045 A13 1.66887 -0.00004 0.00000 0.00251 0.00224 1.67112 A14 1.43865 0.00002 0.00000 -0.00133 -0.00023 1.43842 A15 2.09028 0.00018 0.00000 -0.00680 -0.00791 2.08236 A16 2.08226 -0.00047 0.00000 -0.00850 -0.00960 2.07266 A17 1.73332 0.00082 0.00000 0.03615 0.03599 1.76931 A18 2.01175 -0.00052 0.00000 -0.01908 -0.01983 1.99192 A19 1.72263 0.00082 0.00000 0.02683 0.02696 1.74960 A20 1.67200 0.00004 0.00000 0.00960 0.00974 1.68174 A21 2.11413 0.00035 0.00000 0.02090 0.02048 2.13462 A22 1.20139 -0.00033 0.00000 -0.01918 -0.01914 1.18225 A23 1.20795 -0.00073 0.00000 -0.02564 -0.02556 1.18238 A24 2.07213 -0.00012 0.00000 -0.00602 -0.00570 2.06643 A25 2.06901 -0.00018 0.00000 -0.00228 -0.00180 2.06722 A26 2.10309 -0.00001 0.00000 -0.00281 -0.00450 2.09859 A27 1.72755 0.00076 0.00000 0.03545 0.03532 1.76287 A28 1.66373 -0.00005 0.00000 0.00665 0.00676 1.67049 A29 2.11411 0.00014 0.00000 -0.02317 -0.02659 2.08752 A30 2.09025 -0.00041 0.00000 -0.01188 -0.01351 2.07674 A31 2.00804 -0.00034 0.00000 -0.01166 -0.01470 1.99334 A32 1.28603 -0.00054 0.00000 -0.06710 -0.06732 1.21872 A33 1.73517 0.00119 0.00000 0.03947 0.03940 1.77456 A34 1.72879 0.00050 0.00000 0.02412 0.02414 1.75294 A35 1.66603 0.00003 0.00000 0.01063 0.01072 1.67675 A36 2.09014 0.00011 0.00000 -0.00663 -0.00779 2.08235 A37 2.07977 -0.00033 0.00000 -0.00696 -0.00818 2.07159 A38 2.01336 -0.00061 0.00000 -0.02180 -0.02253 1.99083 D1 -0.25118 -0.00103 0.00000 -0.06371 -0.06308 -0.31426 D2 -2.96487 0.00088 0.00000 0.05370 0.05318 -2.91169 D3 1.54483 0.00053 0.00000 0.02698 0.02727 1.57210 D4 1.53716 0.00055 0.00000 0.03889 0.03891 1.57607 D5 -3.09380 0.00019 0.00000 -0.01714 -0.01643 -3.11023 D6 0.47569 0.00211 0.00000 0.10027 0.09983 0.57553 D7 -1.29779 0.00176 0.00000 0.07355 0.07392 -1.22387 D8 -1.30546 0.00177 0.00000 0.08547 0.08556 -1.21990 D9 -2.24726 -0.00123 0.00000 -0.07950 -0.07872 -2.32599 D10 1.32223 0.00068 0.00000 0.03791 0.03754 1.35977 D11 -0.45126 0.00033 0.00000 0.01119 0.01163 -0.43963 D12 -0.45892 0.00035 0.00000 0.02310 0.02326 -0.43566 D13 0.28638 0.00106 0.00000 0.02658 0.02650 0.31288 D14 2.94323 -0.00092 0.00000 -0.05739 -0.05707 2.88616 D15 -1.55817 -0.00051 0.00000 -0.02646 -0.02652 -1.58469 D16 3.12984 -0.00016 0.00000 -0.02029 -0.02052 3.10932 D17 -0.49650 -0.00213 0.00000 -0.10425 -0.10409 -0.60059 D18 1.28529 -0.00173 0.00000 -0.07333 -0.07354 1.21175 D19 2.28523 0.00129 0.00000 0.04259 0.04230 2.32752 D20 -1.34111 -0.00069 0.00000 -0.04137 -0.04127 -1.38239 D21 0.44068 -0.00028 0.00000 -0.01045 -0.01073 0.42996 D22 -3.12773 0.00005 0.00000 -0.00172 -0.00173 -3.12946 D23 -1.17984 -0.00031 0.00000 -0.02205 -0.02214 -1.20198 D24 1.20798 0.00069 0.00000 0.01731 0.01725 1.22523 D25 -1.17356 -0.00053 0.00000 -0.02538 -0.02552 -1.19908 D26 0.77433 -0.00090 0.00000 -0.04572 -0.04593 0.72840 D27 -3.12103 0.00010 0.00000 -0.00635 -0.00655 -3.12758 D28 1.20493 0.00069 0.00000 0.01830 0.01820 1.22313 D29 -3.13037 0.00032 0.00000 -0.00203 -0.00221 -3.13258 D30 -0.74255 0.00132 0.00000 0.03733 0.03718 -0.70537 D31 1.01264 -0.00055 0.00000 -0.02529 -0.02671 0.98593 D32 -1.10440 -0.00027 0.00000 -0.02190 -0.02221 -1.12661 D33 -3.13456 0.00005 0.00000 -0.01657 -0.01652 3.13210 D34 1.03158 0.00034 0.00000 -0.01317 -0.01202 1.01956 D35 -1.10250 -0.00039 0.00000 -0.02434 -0.02511 -1.12761 D36 3.06365 -0.00010 0.00000 -0.02094 -0.02061 3.04304 D37 0.83980 -0.00095 0.00000 -0.03006 -0.03120 0.80860 D38 -0.97625 0.00078 0.00000 0.01600 0.01684 -0.95941 D39 -3.11258 0.00017 0.00000 0.00422 0.00438 -3.10819 D40 1.13210 0.00070 0.00000 0.01974 0.02031 1.15240 D41 -3.11038 0.00012 0.00000 0.00507 0.00522 -3.10516 D42 1.03648 -0.00050 0.00000 -0.00670 -0.00724 1.02924 D43 -1.00203 0.00003 0.00000 0.00882 0.00868 -0.99335 D44 1.13578 0.00049 0.00000 0.01746 0.01795 1.15373 D45 -1.00055 -0.00013 0.00000 0.00569 0.00550 -0.99505 D46 -3.03906 0.00040 0.00000 0.02121 0.02142 -3.01764 D47 -0.45220 0.00030 0.00000 0.01319 0.01384 -0.43837 D48 -2.23784 -0.00119 0.00000 -0.09360 -0.09286 -2.33069 D49 1.31853 0.00058 0.00000 0.03960 0.03947 1.35800 D50 1.55204 0.00058 0.00000 0.03018 0.03058 1.58262 D51 -0.23359 -0.00090 0.00000 -0.07660 -0.07611 -0.30971 D52 -2.96041 0.00087 0.00000 0.05659 0.05621 -2.90420 D53 -1.28909 0.00180 0.00000 0.07231 0.07273 -1.21637 D54 -3.07473 0.00031 0.00000 -0.03448 -0.03397 -3.10869 D55 0.48164 0.00208 0.00000 0.09872 0.09836 0.58000 D56 0.44104 -0.00022 0.00000 -0.00965 -0.00987 0.43117 D57 2.29411 0.00118 0.00000 0.04245 0.04217 2.33628 D58 -1.33411 -0.00088 0.00000 -0.04406 -0.04398 -1.37808 D59 -1.56651 -0.00034 0.00000 -0.02322 -0.02321 -1.58972 D60 0.28656 0.00106 0.00000 0.02888 0.02883 0.31539 D61 2.94153 -0.00100 0.00000 -0.05763 -0.05732 2.88421 D62 1.27515 -0.00154 0.00000 -0.06590 -0.06603 1.20912 D63 3.12822 -0.00014 0.00000 -0.01380 -0.01399 3.11423 D64 -0.50000 -0.00221 0.00000 -0.10031 -0.10014 -0.60014 D65 2.19364 0.00118 0.00000 0.07968 0.07867 2.27232 D66 -1.34441 -0.00054 0.00000 -0.04751 -0.04722 -1.39163 Item Value Threshold Converged? Maximum Force 0.002961 0.000450 NO RMS Force 0.000875 0.000300 NO Maximum Displacement 0.102854 0.001800 NO RMS Displacement 0.021708 0.001200 NO Predicted change in Energy=-2.545623D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.267720 0.392553 -0.309594 2 1 0 0.452299 1.452283 -0.313926 3 6 0 -0.064973 -0.215788 0.889428 4 1 0 0.145154 0.287444 1.815290 5 1 0 -0.041889 -1.286971 0.953162 6 6 0 -0.032255 -0.230484 -1.514778 7 1 0 0.204971 0.267284 -2.438166 8 1 0 0.016314 -1.301951 -1.568575 9 6 0 -2.405408 -0.688915 -0.332085 10 1 0 -2.597538 -1.747188 -0.316810 11 6 0 -2.104868 -0.055875 0.864497 12 1 0 -2.343030 -0.538015 1.794362 13 1 0 -2.128478 1.016303 0.905962 14 6 0 -2.067826 -0.094982 -1.542058 15 1 0 -2.285120 -0.610775 -2.460518 16 1 0 -2.109369 0.975337 -1.620429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075693 0.000000 3 C 1.385069 2.120871 0.000000 4 H 2.131010 2.446375 1.074531 0.000000 5 H 2.123961 3.058308 1.073326 1.804724 0.000000 6 C 1.389471 2.123333 2.404473 3.374771 2.684583 7 H 2.133179 2.444952 3.373294 4.253925 3.738684 8 H 2.125931 3.057782 2.688520 3.740765 2.522454 9 C 2.883695 3.570931 2.682085 3.474171 2.756040 10 H 3.576066 4.420195 3.195947 4.025908 2.890670 11 C 2.684912 3.194108 2.046305 2.466673 2.404026 12 H 3.479742 4.027410 2.472303 2.621618 2.561992 13 H 2.758334 2.887666 2.403409 2.554901 3.108240 14 C 2.685411 3.202088 3.152481 4.039223 3.428029 15 H 3.485705 4.044444 4.038218 4.999557 4.140355 16 H 2.776415 2.914888 3.449306 4.166562 4.001985 6 7 8 9 10 6 C 0.000000 7 H 1.075497 0.000000 8 H 1.073916 1.803961 0.000000 9 C 2.690869 3.487689 2.787375 0.000000 10 H 3.211883 4.051210 2.932127 1.075680 0.000000 11 C 3.160247 4.043189 3.460052 1.386677 2.121025 12 H 4.047797 5.005508 4.178451 2.132707 2.446205 13 H 3.436366 4.145987 4.012203 2.125375 3.058116 14 C 2.040258 2.469788 2.408550 1.389515 2.124055 15 H 2.472741 2.640463 2.563179 2.133261 2.446328 16 H 2.404073 2.554644 3.115647 2.125371 3.057756 11 12 13 14 15 11 C 0.000000 12 H 1.074164 0.000000 13 H 1.073240 1.803106 0.000000 14 C 2.407158 3.376939 2.689133 0.000000 15 H 3.375815 4.255896 3.742340 1.075559 0.000000 16 H 2.690404 3.742409 2.526795 1.073988 1.803438 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 1.411716 -0.043894 0.287868 2 1 0 1.786668 -0.060248 1.295964 3 6 0 0.952229 -1.227332 -0.265995 4 1 0 1.234120 -2.164619 0.177453 5 1 0 0.778267 -1.273289 -1.324132 6 6 0 1.024618 1.176017 -0.253058 7 1 0 1.365156 2.087194 0.205730 8 1 0 0.877754 1.247184 -1.314501 9 6 0 -1.413068 0.037001 -0.286370 10 1 0 -1.795372 0.042504 -1.291806 11 6 0 -1.023435 -1.174488 0.264405 12 1 0 -1.362156 -2.092389 -0.178938 13 1 0 -0.851686 -1.233712 1.322156 14 6 0 -0.951209 1.231557 0.252588 15 1 0 -1.242571 2.161764 -0.202003 16 1 0 -0.795289 1.292438 1.313452 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6012483 3.9926015 2.4654526 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.5181648978 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "D:\Transition states\Tut part 2\b.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999693 -0.000277 -0.006654 0.023852 Ang= -2.84 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619148880 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 0.000732277 -0.001269796 -0.000611212 2 1 0.000475887 -0.000133356 0.000139330 3 6 -0.001268441 0.001072229 0.000665300 4 1 0.000563328 0.000212774 0.000627634 5 1 0.000921553 -0.000228481 0.000501027 6 6 -0.003734474 0.001043926 -0.000319402 7 1 0.000252732 -0.000030640 -0.000098265 8 1 0.000260806 -0.000064673 -0.000358334 9 6 -0.000587757 0.001436551 0.000599362 10 1 -0.000320377 0.000081188 -0.000056383 11 6 0.001172509 -0.001078095 -0.001455074 12 1 -0.000417176 -0.000624692 0.000743215 13 1 -0.000798809 0.000360012 0.000307112 14 6 0.003234838 -0.000705605 -0.000234603 15 1 -0.000068353 -0.000089140 -0.000044013 16 1 -0.000418543 0.000017796 -0.000405693 ------------------------------------------------------------------- Cartesian Forces: Max 0.003734474 RMS 0.000959544 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001838833 RMS 0.000305217 Search for a saddle point. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.06077 0.00832 0.00990 0.01134 0.01339 Eigenvalues --- 0.01391 0.01621 0.01781 0.01919 0.02251 Eigenvalues --- 0.02379 0.02571 0.02891 0.03044 0.03181 Eigenvalues --- 0.04077 0.05521 0.05632 0.05873 0.05981 Eigenvalues --- 0.06202 0.06635 0.07355 0.07729 0.08128 Eigenvalues --- 0.08738 0.08962 0.09775 0.29589 0.33722 Eigenvalues --- 0.36929 0.38768 0.39034 0.39615 0.39672 Eigenvalues --- 0.39830 0.39853 0.40160 0.40391 0.40464 Eigenvalues --- 0.41120 0.49028 Eigenvectors required to have negative eigenvalues: R12 R7 D54 D51 R8 1 -0.50571 0.40307 0.23229 0.17656 0.17198 D48 D16 R15 D13 R2 1 0.16845 0.16093 0.15510 0.15002 -0.14713 RFO step: Lambda0=3.798323479D-05 Lambda=-2.83612465D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00751018 RMS(Int)= 0.00010632 Iteration 2 RMS(Cart)= 0.00007307 RMS(Int)= 0.00007599 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007599 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03276 -0.00005 0.00000 0.00035 0.00035 2.03312 R2 2.61740 0.00094 0.00000 0.00778 0.00781 2.62521 R3 2.62572 0.00063 0.00000 -0.00022 -0.00020 2.62552 R4 5.44939 -0.00045 0.00000 0.00091 0.00080 5.45020 R5 2.03057 0.00055 0.00000 0.00235 0.00235 2.03292 R6 2.02829 0.00028 0.00000 0.00121 0.00121 2.02950 R7 3.86696 0.00000 0.00000 -0.03690 -0.03703 3.82992 R8 4.67197 0.00002 0.00000 -0.00940 -0.00939 4.66258 R9 4.95414 0.00046 0.00000 0.03413 0.03418 4.98832 R10 2.03240 0.00013 0.00000 0.00081 0.00081 2.03320 R11 2.02941 0.00009 0.00000 0.00045 0.00045 2.02986 R12 3.85553 -0.00184 0.00000 -0.01865 -0.01855 3.83698 R13 2.03274 -0.00002 0.00000 0.00036 0.00036 2.03310 R14 2.62044 -0.00016 0.00000 0.00466 0.00474 2.62518 R15 2.62580 0.00053 0.00000 -0.00187 -0.00183 2.62397 R16 2.02988 0.00091 0.00000 0.00273 0.00272 2.03260 R17 2.02813 0.00039 0.00000 0.00147 0.00147 2.02960 R18 2.03251 0.00009 0.00000 0.00074 0.00074 2.03325 R19 2.02954 0.00006 0.00000 0.00048 0.00048 2.03002 A1 2.06849 -0.00015 0.00000 -0.00326 -0.00318 2.06531 A2 2.06610 -0.00012 0.00000 -0.00276 -0.00272 2.06338 A3 2.12762 0.00003 0.00000 0.00915 0.00911 2.13673 A4 2.09678 0.00023 0.00000 0.00396 0.00380 2.10058 A5 1.18032 0.00023 0.00000 -0.00354 -0.00356 1.17676 A6 1.18634 -0.00022 0.00000 -0.00487 -0.00482 1.18152 A7 2.08660 0.00023 0.00000 -0.00754 -0.00785 2.07876 A8 2.07667 -0.00006 0.00000 -0.00432 -0.00448 2.07220 A9 1.76662 -0.00040 0.00000 0.01009 0.01007 1.77669 A10 2.20860 -0.00016 0.00000 0.01047 0.01031 2.21891 A11 1.99547 -0.00028 0.00000 -0.00750 -0.00777 1.98769 A12 1.74045 0.00033 0.00000 0.01778 0.01786 1.75831 A13 1.67112 0.00030 0.00000 0.00933 0.00932 1.68044 A14 1.43842 0.00015 0.00000 0.00193 0.00202 1.44044 A15 2.08236 0.00005 0.00000 -0.00486 -0.00488 2.07748 A16 2.07266 -0.00009 0.00000 0.00382 0.00381 2.07647 A17 1.76931 0.00027 0.00000 0.00794 0.00788 1.77719 A18 1.99192 -0.00011 0.00000 -0.00435 -0.00436 1.98756 A19 1.74960 -0.00006 0.00000 0.00416 0.00421 1.75380 A20 1.68174 0.00003 0.00000 -0.00245 -0.00246 1.67928 A21 2.13462 0.00006 0.00000 0.00378 0.00376 2.13838 A22 1.18225 0.00010 0.00000 -0.00316 -0.00318 1.17906 A23 1.18238 -0.00011 0.00000 -0.00050 -0.00048 1.18190 A24 2.06643 -0.00007 0.00000 -0.00320 -0.00314 2.06329 A25 2.06722 -0.00016 0.00000 -0.00371 -0.00370 2.06352 A26 2.09859 0.00020 0.00000 0.00501 0.00490 2.10349 A27 1.76287 0.00021 0.00000 0.01077 0.01074 1.77361 A28 1.67049 0.00024 0.00000 0.00927 0.00925 1.67975 A29 2.08752 0.00025 0.00000 -0.00856 -0.00872 2.07880 A30 2.07674 -0.00021 0.00000 -0.00367 -0.00386 2.07289 A31 1.99334 -0.00013 0.00000 -0.00529 -0.00556 1.98778 A32 1.21872 0.00019 0.00000 -0.01669 -0.01675 1.20197 A33 1.77456 0.00017 0.00000 0.00277 0.00274 1.77730 A34 1.75294 -0.00006 0.00000 0.00287 0.00290 1.75583 A35 1.67675 0.00010 0.00000 0.00160 0.00159 1.67834 A36 2.08235 0.00004 0.00000 -0.00305 -0.00305 2.07930 A37 2.07159 -0.00006 0.00000 0.00376 0.00375 2.07534 A38 1.99083 -0.00010 0.00000 -0.00470 -0.00471 1.98612 D1 -0.31426 0.00009 0.00000 -0.01088 -0.01079 -0.32504 D2 -2.91169 0.00041 0.00000 0.03030 0.03021 -2.88148 D3 1.57210 0.00032 0.00000 0.01443 0.01443 1.58653 D4 1.57607 0.00037 0.00000 0.02362 0.02366 1.59974 D5 -3.11023 0.00026 0.00000 -0.00369 -0.00355 -3.11378 D6 0.57553 0.00058 0.00000 0.03749 0.03745 0.61297 D7 -1.22387 0.00049 0.00000 0.02162 0.02167 -1.20220 D8 -1.21990 0.00054 0.00000 0.03081 0.03090 -1.18899 D9 -2.32599 -0.00008 0.00000 -0.02066 -0.02051 -2.34650 D10 1.35977 0.00024 0.00000 0.02052 0.02048 1.38025 D11 -0.43963 0.00016 0.00000 0.00464 0.00471 -0.43492 D12 -0.43566 0.00021 0.00000 0.01384 0.01394 -0.42172 D13 0.31288 0.00023 0.00000 -0.00220 -0.00220 0.31068 D14 2.88616 -0.00006 0.00000 -0.01381 -0.01379 2.87236 D15 -1.58469 0.00011 0.00000 -0.01054 -0.01053 -1.59521 D16 3.10932 0.00006 0.00000 -0.00948 -0.00952 3.09979 D17 -0.60059 -0.00024 0.00000 -0.02109 -0.02112 -0.62171 D18 1.21175 -0.00007 0.00000 -0.01782 -0.01785 1.19390 D19 2.32752 0.00021 0.00000 0.00690 0.00689 2.33441 D20 -1.38239 -0.00009 0.00000 -0.00471 -0.00471 -1.38709 D21 0.42996 0.00008 0.00000 -0.00144 -0.00144 0.42852 D22 -3.12946 -0.00009 0.00000 -0.00570 -0.00570 -3.13516 D23 -1.20198 -0.00013 0.00000 -0.01195 -0.01191 -1.21389 D24 1.22523 0.00018 0.00000 -0.00023 -0.00024 1.22499 D25 -1.19908 -0.00016 0.00000 -0.01329 -0.01325 -1.21233 D26 0.72840 -0.00021 0.00000 -0.01954 -0.01945 0.70894 D27 -3.12758 0.00010 0.00000 -0.00782 -0.00779 -3.13537 D28 1.22313 0.00017 0.00000 0.00191 0.00189 1.22502 D29 -3.13258 0.00012 0.00000 -0.00434 -0.00432 -3.13690 D30 -0.70537 0.00044 0.00000 0.00738 0.00734 -0.69802 D31 0.98593 -0.00033 0.00000 -0.01638 -0.01640 0.96952 D32 -1.12661 -0.00023 0.00000 -0.01772 -0.01772 -1.14433 D33 3.13210 -0.00010 0.00000 -0.01493 -0.01493 3.11717 D34 1.01956 0.00000 0.00000 -0.01627 -0.01624 1.00332 D35 -1.12761 -0.00026 0.00000 -0.01698 -0.01699 -1.14459 D36 3.04304 -0.00016 0.00000 -0.01832 -0.01830 3.02474 D37 0.80860 -0.00018 0.00000 0.00164 0.00144 0.81004 D38 -0.95941 0.00023 0.00000 0.00522 0.00524 -0.95417 D39 -3.10819 0.00015 0.00000 0.00648 0.00649 -3.10170 D40 1.15240 0.00023 0.00000 0.01035 0.01036 1.16277 D41 -3.10516 0.00010 0.00000 0.00623 0.00622 -3.09894 D42 1.02924 0.00002 0.00000 0.00748 0.00747 1.03671 D43 -0.99335 0.00010 0.00000 0.01135 0.01134 -0.98201 D44 1.15373 0.00022 0.00000 0.01049 0.01049 1.16422 D45 -0.99505 0.00013 0.00000 0.01174 0.01174 -0.98332 D46 -3.01764 0.00022 0.00000 0.01562 0.01561 -3.00203 D47 -0.43837 -0.00012 0.00000 0.00410 0.00418 -0.43419 D48 -2.33069 0.00001 0.00000 -0.01612 -0.01603 -2.34672 D49 1.35800 0.00022 0.00000 0.02053 0.02050 1.37850 D50 1.58262 0.00000 0.00000 0.00781 0.00786 1.59048 D51 -0.30971 0.00014 0.00000 -0.01241 -0.01235 -0.32206 D52 -2.90420 0.00034 0.00000 0.02424 0.02418 -2.88002 D53 -1.21637 0.00017 0.00000 0.01474 0.01484 -1.20153 D54 -3.10869 0.00030 0.00000 -0.00548 -0.00537 -3.11407 D55 0.58000 0.00051 0.00000 0.03117 0.03116 0.61116 D56 0.43117 0.00007 0.00000 -0.00244 -0.00245 0.42873 D57 2.33628 0.00013 0.00000 0.00165 0.00164 2.33792 D58 -1.37808 -0.00013 0.00000 -0.00735 -0.00735 -1.38544 D59 -1.58972 0.00001 0.00000 -0.00732 -0.00730 -1.59702 D60 0.31539 0.00007 0.00000 -0.00322 -0.00321 0.31218 D61 2.88421 -0.00019 0.00000 -0.01223 -0.01221 2.87201 D62 1.20912 -0.00013 0.00000 -0.01415 -0.01417 1.19494 D63 3.11423 -0.00007 0.00000 -0.01006 -0.01008 3.10414 D64 -0.60014 -0.00033 0.00000 -0.01906 -0.01908 -0.61922 D65 2.27232 0.00014 0.00000 0.02161 0.02144 2.29375 D66 -1.39163 -0.00009 0.00000 -0.01283 -0.01282 -1.40445 Item Value Threshold Converged? Maximum Force 0.001839 0.000450 NO RMS Force 0.000305 0.000300 NO Maximum Displacement 0.029206 0.001800 NO RMS Displacement 0.007494 0.001200 NO Predicted change in Energy=-1.255546D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.270565 0.388909 -0.310531 2 1 0 0.467754 1.446542 -0.317234 3 6 0 -0.074535 -0.209804 0.894598 4 1 0 0.151552 0.298801 1.815195 5 1 0 -0.036442 -1.280536 0.968612 6 6 0 -0.038745 -0.229433 -1.515653 7 1 0 0.203525 0.271217 -2.436669 8 1 0 0.007900 -1.300773 -1.577793 9 6 0 -2.405898 -0.685397 -0.334290 10 1 0 -2.604902 -1.742628 -0.321774 11 6 0 -2.095601 -0.061157 0.867325 12 1 0 -2.347722 -0.550375 1.791460 13 1 0 -2.134540 1.010957 0.917980 14 6 0 -2.064568 -0.095570 -1.544108 15 1 0 -2.284412 -0.614766 -2.460499 16 1 0 -2.108228 0.974273 -1.630859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075879 0.000000 3 C 1.389203 2.122756 0.000000 4 H 2.130961 2.442242 1.075776 0.000000 5 H 2.125443 3.056889 1.073963 1.801763 0.000000 6 C 1.389366 2.121707 2.410596 3.377838 2.697480 7 H 2.130448 2.437871 3.377282 4.252271 3.749862 8 H 2.128373 3.057486 2.703650 3.753883 2.546872 9 C 2.884120 3.578174 2.677985 3.482740 2.768766 10 H 3.579370 4.428549 3.198729 4.041300 2.911291 11 C 2.681165 3.201113 2.026709 2.465304 2.395263 12 H 3.486552 4.044895 2.467332 2.639703 2.559732 13 H 2.771410 2.913318 2.394666 2.557025 3.107333 14 C 2.685009 3.208736 3.149692 4.043715 3.439652 15 H 3.486779 4.051789 4.037848 5.005005 4.153965 16 H 2.782907 2.929903 3.451938 4.175901 4.016679 6 7 8 9 10 6 C 0.000000 7 H 1.075926 0.000000 8 H 1.074154 1.801968 0.000000 9 C 2.684573 3.484852 2.784135 0.000000 10 H 3.209403 4.051619 2.932500 1.075870 0.000000 11 C 3.152389 4.038915 3.455426 1.389186 2.121483 12 H 4.046155 5.006091 4.178985 2.130828 2.439952 13 H 3.442890 4.155410 4.020327 2.125896 3.056217 14 C 2.030440 2.464842 2.397660 1.388546 2.121052 15 H 2.466625 2.641092 2.550386 2.130847 2.439043 16 H 2.396861 2.547120 3.107515 2.127018 3.056459 11 12 13 14 15 11 C 0.000000 12 H 1.075604 0.000000 13 H 1.074016 1.801714 0.000000 14 C 2.411878 3.378318 2.700217 0.000000 15 H 3.378837 4.252917 3.752273 1.075950 0.000000 16 H 2.704292 3.754221 2.549238 1.074242 1.801218 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 1.415257 -0.016067 0.279977 2 1 0 1.805070 -0.022621 1.282733 3 6 0 0.966249 -1.214375 -0.260704 4 1 0 1.283527 -2.140815 0.184647 5 1 0 0.805275 -1.274153 -1.320851 6 6 0 0.995601 1.196033 -0.253914 7 1 0 1.325641 2.111196 0.205613 8 1 0 0.842794 1.272434 -1.314396 9 6 0 -1.413979 0.012725 -0.279255 10 1 0 -1.805495 0.013455 -1.281359 11 6 0 -0.992263 -1.195942 0.260296 12 1 0 -1.329861 -2.114408 -0.186216 13 1 0 -0.831750 -1.260843 1.320265 14 6 0 -0.970327 1.215826 0.253457 15 1 0 -1.283430 2.138221 -0.203514 16 1 0 -0.814999 1.288333 1.313935 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5930298 4.0131342 2.4655819 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.5743605640 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "D:\Transition states\Tut part 2\b.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999955 0.000148 -0.001315 -0.009357 Ang= 1.08 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619296768 A.U. after 11 cycles NFock= 11 Conv=0.68D-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 -0.000771843 -0.000771411 -0.000990960 2 1 0.000111820 -0.000111096 0.000130055 3 6 -0.000589814 -0.000048039 0.000249136 4 1 -0.000322372 0.000148023 0.000118679 5 1 0.000252991 -0.000143395 0.000265566 6 6 -0.000103832 0.000553992 0.000320381 7 1 -0.000044469 -0.000051285 -0.000046431 8 1 -0.000009514 0.000044455 0.000112706 9 6 0.000047037 0.000034226 -0.000385801 10 1 -0.000081363 0.000034377 0.000014478 11 6 0.001015729 0.000381594 -0.000396969 12 1 0.000385416 -0.000249334 0.000202242 13 1 -0.000303922 0.000117004 0.000216559 14 6 0.000226492 0.000277700 -0.000001500 15 1 0.000164558 -0.000170757 0.000099993 16 1 0.000023086 -0.000046052 0.000091866 ------------------------------------------------------------------- Cartesian Forces: Max 0.001015729 RMS 0.000337552 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000586782 RMS 0.000126002 Search for a saddle point. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06113 0.00781 0.00948 0.01099 0.01242 Eigenvalues --- 0.01349 0.01560 0.01912 0.01955 0.02246 Eigenvalues --- 0.02379 0.02562 0.02895 0.03051 0.03187 Eigenvalues --- 0.04076 0.05481 0.05599 0.05846 0.05971 Eigenvalues --- 0.06196 0.06610 0.07334 0.07690 0.08105 Eigenvalues --- 0.08697 0.08882 0.09747 0.29526 0.33662 Eigenvalues --- 0.36836 0.38759 0.39033 0.39611 0.39667 Eigenvalues --- 0.39827 0.39850 0.40158 0.40375 0.40463 Eigenvalues --- 0.41118 0.48978 Eigenvectors required to have negative eigenvalues: R12 R7 D54 R8 D51 1 -0.49997 0.41094 0.22951 0.17687 0.17606 D48 D16 R15 D13 R2 1 0.16850 0.16006 0.15525 0.14888 -0.14852 RFO step: Lambda0=8.809847549D-07 Lambda=-5.40382000D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00467222 RMS(Int)= 0.00002889 Iteration 2 RMS(Cart)= 0.00002375 RMS(Int)= 0.00001202 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001202 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03312 -0.00009 0.00000 0.00012 0.00012 2.03324 R2 2.62521 0.00029 0.00000 -0.00026 -0.00027 2.62495 R3 2.62552 -0.00059 0.00000 -0.00221 -0.00222 2.62330 R4 5.45020 -0.00044 0.00000 -0.00444 -0.00444 5.44576 R5 2.03292 0.00019 0.00000 0.00063 0.00062 2.03355 R6 2.02950 0.00017 0.00000 0.00063 0.00063 2.03012 R7 3.82992 -0.00035 0.00000 -0.01398 -0.01400 3.81593 R8 4.66258 -0.00025 0.00000 -0.01978 -0.01980 4.64278 R9 4.98832 -0.00022 0.00000 -0.01150 -0.01147 4.97684 R10 2.03320 0.00001 0.00000 0.00005 0.00005 2.03326 R11 2.02986 -0.00005 0.00000 -0.00002 -0.00002 2.02984 R12 3.83698 -0.00031 0.00000 -0.01377 -0.01376 3.82321 R13 2.03310 -0.00002 0.00000 -0.00016 -0.00016 2.03294 R14 2.62518 0.00027 0.00000 0.00213 0.00214 2.62733 R15 2.62397 -0.00010 0.00000 0.00189 0.00189 2.62587 R16 2.03260 0.00043 0.00000 0.00138 0.00138 2.03397 R17 2.02960 0.00014 0.00000 0.00044 0.00044 2.03004 R18 2.03325 -0.00004 0.00000 -0.00004 -0.00004 2.03322 R19 2.03002 -0.00005 0.00000 -0.00020 -0.00020 2.02982 A1 2.06531 -0.00016 0.00000 -0.00360 -0.00358 2.06173 A2 2.06338 -0.00005 0.00000 -0.00193 -0.00192 2.06146 A3 2.13673 -0.00005 0.00000 0.00138 0.00138 2.13812 A4 2.10058 0.00024 0.00000 0.00617 0.00615 2.10673 A5 1.17676 0.00013 0.00000 0.00270 0.00269 1.17945 A6 1.18152 0.00008 0.00000 0.00133 0.00134 1.18285 A7 2.07876 0.00006 0.00000 -0.00324 -0.00324 2.07552 A8 2.07220 0.00004 0.00000 0.00280 0.00280 2.07499 A9 1.77669 -0.00017 0.00000 -0.00065 -0.00066 1.77603 A10 2.21891 -0.00004 0.00000 0.00198 0.00196 2.22088 A11 1.98769 -0.00009 0.00000 -0.00161 -0.00161 1.98609 A12 1.75831 -0.00002 0.00000 -0.00033 -0.00035 1.75796 A13 1.68044 0.00018 0.00000 0.00492 0.00492 1.68536 A14 1.44044 0.00001 0.00000 -0.00227 -0.00228 1.43816 A15 2.07748 0.00007 0.00000 -0.00063 -0.00063 2.07686 A16 2.07647 -0.00008 0.00000 -0.00067 -0.00068 2.07580 A17 1.77719 0.00001 0.00000 -0.00135 -0.00135 1.77584 A18 1.98756 0.00001 0.00000 -0.00109 -0.00110 1.98646 A19 1.75380 -0.00004 0.00000 0.00464 0.00464 1.75844 A20 1.67928 0.00002 0.00000 0.00116 0.00116 1.68044 A21 2.13838 0.00002 0.00000 0.00182 0.00181 2.14019 A22 1.17906 -0.00003 0.00000 -0.00376 -0.00377 1.17529 A23 1.18190 -0.00010 0.00000 -0.00471 -0.00471 1.17719 A24 2.06329 0.00003 0.00000 0.00069 0.00070 2.06399 A25 2.06352 0.00008 0.00000 0.00031 0.00031 2.06382 A26 2.10349 -0.00013 0.00000 -0.00353 -0.00356 2.09993 A27 1.77361 0.00005 0.00000 0.00706 0.00706 1.78067 A28 1.67975 0.00015 0.00000 0.00578 0.00576 1.68551 A29 2.07880 -0.00006 0.00000 -0.00425 -0.00421 2.07458 A30 2.07289 -0.00003 0.00000 0.00082 0.00077 2.07365 A31 1.98778 0.00004 0.00000 -0.00103 -0.00105 1.98673 A32 1.20197 -0.00003 0.00000 -0.00117 -0.00120 1.20077 A33 1.77730 0.00005 0.00000 0.00512 0.00513 1.78243 A34 1.75583 -0.00004 0.00000 -0.00011 -0.00011 1.75572 A35 1.67834 -0.00006 0.00000 0.00010 0.00010 1.67845 A36 2.07930 -0.00007 0.00000 -0.00249 -0.00249 2.07681 A37 2.07534 0.00001 0.00000 -0.00088 -0.00089 2.07445 A38 1.98612 0.00009 0.00000 0.00047 0.00047 1.98659 D1 -0.32504 0.00011 0.00000 0.00817 0.00817 -0.31687 D2 -2.88148 0.00012 0.00000 0.01243 0.01243 -2.86905 D3 1.58653 0.00000 0.00000 0.00597 0.00596 1.59250 D4 1.59974 0.00009 0.00000 0.01173 0.01174 1.61148 D5 -3.11378 0.00007 0.00000 0.00655 0.00655 -3.10722 D6 0.61297 0.00008 0.00000 0.01081 0.01081 0.62379 D7 -1.20220 -0.00004 0.00000 0.00435 0.00435 -1.19785 D8 -1.18899 0.00005 0.00000 0.01011 0.01013 -1.17887 D9 -2.34650 0.00008 0.00000 0.00478 0.00480 -2.34170 D10 1.38025 0.00009 0.00000 0.00904 0.00905 1.38931 D11 -0.43492 -0.00003 0.00000 0.00258 0.00259 -0.43233 D12 -0.42172 0.00006 0.00000 0.00834 0.00837 -0.41335 D13 0.31068 -0.00001 0.00000 0.00188 0.00188 0.31256 D14 2.87236 0.00001 0.00000 -0.00292 -0.00292 2.86944 D15 -1.59521 0.00001 0.00000 -0.00261 -0.00262 -1.59783 D16 3.09979 0.00001 0.00000 0.00317 0.00316 3.10296 D17 -0.62171 0.00003 0.00000 -0.00164 -0.00163 -0.62334 D18 1.19390 0.00003 0.00000 -0.00133 -0.00133 1.19257 D19 2.33441 -0.00002 0.00000 0.00438 0.00437 2.33878 D20 -1.38709 0.00000 0.00000 -0.00043 -0.00043 -1.38752 D21 0.42852 0.00000 0.00000 -0.00012 -0.00012 0.42839 D22 -3.13516 0.00003 0.00000 -0.00241 -0.00241 -3.13757 D23 -1.21389 0.00005 0.00000 -0.00394 -0.00394 -1.21783 D24 1.22499 -0.00001 0.00000 0.00007 0.00009 1.22507 D25 -1.21233 -0.00009 0.00000 -0.00561 -0.00559 -1.21792 D26 0.70894 -0.00007 0.00000 -0.00714 -0.00712 0.70182 D27 -3.13537 -0.00013 0.00000 -0.00312 -0.00309 -3.13847 D28 1.22502 0.00005 0.00000 -0.00051 -0.00052 1.22450 D29 -3.13690 0.00006 0.00000 -0.00204 -0.00205 -3.13895 D30 -0.69802 0.00001 0.00000 0.00197 0.00198 -0.69605 D31 0.96952 -0.00008 0.00000 -0.00671 -0.00670 0.96283 D32 -1.14433 -0.00011 0.00000 -0.01112 -0.01113 -1.15546 D33 3.11717 -0.00008 0.00000 -0.01058 -0.01057 3.10660 D34 1.00332 -0.00011 0.00000 -0.01499 -0.01500 0.98832 D35 -1.14459 -0.00013 0.00000 -0.01102 -0.01101 -1.15561 D36 3.02474 -0.00016 0.00000 -0.01543 -0.01545 3.00929 D37 0.81004 0.00011 0.00000 0.01129 0.01126 0.82131 D38 -0.95417 0.00001 0.00000 0.00024 0.00024 -0.95393 D39 -3.10170 0.00008 0.00000 0.00113 0.00113 -3.10057 D40 1.16277 0.00001 0.00000 0.00064 0.00064 1.16341 D41 -3.09894 -0.00006 0.00000 -0.00032 -0.00031 -3.09926 D42 1.03671 0.00002 0.00000 0.00058 0.00058 1.03728 D43 -0.98201 -0.00005 0.00000 0.00008 0.00009 -0.98192 D44 1.16422 -0.00007 0.00000 -0.00045 -0.00046 1.16376 D45 -0.98332 0.00001 0.00000 0.00044 0.00044 -0.98288 D46 -3.00203 -0.00006 0.00000 -0.00005 -0.00005 -3.00208 D47 -0.43419 -0.00009 0.00000 0.00102 0.00102 -0.43316 D48 -2.34672 0.00004 0.00000 0.00401 0.00403 -2.34270 D49 1.37850 0.00011 0.00000 0.01255 0.01256 1.39106 D50 1.59048 -0.00009 0.00000 0.00149 0.00148 1.59196 D51 -0.32206 0.00004 0.00000 0.00448 0.00448 -0.31757 D52 -2.88002 0.00011 0.00000 0.01302 0.01302 -2.86700 D53 -1.20153 -0.00004 0.00000 0.00946 0.00945 -1.19208 D54 -3.11407 0.00009 0.00000 0.01245 0.01245 -3.10162 D55 0.61116 0.00016 0.00000 0.02099 0.02098 0.63214 D56 0.42873 -0.00005 0.00000 0.00092 0.00093 0.42965 D57 2.33792 -0.00010 0.00000 0.00315 0.00314 2.34107 D58 -1.38544 -0.00002 0.00000 -0.00207 -0.00207 -1.38750 D59 -1.59702 -0.00001 0.00000 0.00076 0.00076 -1.59626 D60 0.31218 -0.00007 0.00000 0.00299 0.00298 0.31516 D61 2.87201 0.00002 0.00000 -0.00223 -0.00223 2.86978 D62 1.19494 -0.00007 0.00000 -0.00714 -0.00712 1.18782 D63 3.10414 -0.00013 0.00000 -0.00491 -0.00490 3.09924 D64 -0.61922 -0.00004 0.00000 -0.01012 -0.01011 -0.62933 D65 2.29375 0.00007 0.00000 0.00835 0.00835 2.30210 D66 -1.40445 -0.00002 0.00000 0.00087 0.00087 -1.40358 Item Value Threshold Converged? Maximum Force 0.000587 0.000450 NO RMS Force 0.000126 0.000300 YES Maximum Displacement 0.021424 0.001800 NO RMS Displacement 0.004669 0.001200 NO Predicted change in Energy=-2.672230D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.266871 0.385054 -0.312157 2 1 0 0.467079 1.442182 -0.319332 3 6 0 -0.077238 -0.208100 0.895837 4 1 0 0.147588 0.309218 1.812265 5 1 0 -0.032487 -1.278162 0.979950 6 6 0 -0.042124 -0.230379 -1.517494 7 1 0 0.205078 0.270332 -2.437198 8 1 0 0.004103 -1.301653 -1.580879 9 6 0 -2.408976 -0.684482 -0.335603 10 1 0 -2.611393 -1.740998 -0.324811 11 6 0 -2.091099 -0.062865 0.866703 12 1 0 -2.338839 -0.558637 1.789376 13 1 0 -2.137924 1.008851 0.923655 14 6 0 -2.060498 -0.093929 -1.544179 15 1 0 -2.281716 -0.612145 -2.460772 16 1 0 -2.102721 0.975974 -1.629600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075944 0.000000 3 C 1.389061 2.120460 0.000000 4 H 2.129119 2.435033 1.076106 0.000000 5 H 2.127309 3.055810 1.074295 1.801375 0.000000 6 C 1.388191 2.119515 2.413690 3.378528 2.708352 7 H 2.129033 2.434592 3.379013 4.250030 3.759145 8 H 2.126895 3.055238 2.708615 3.758845 2.561198 9 C 2.881773 3.576962 2.679625 3.483790 2.780438 10 H 3.578360 4.428279 3.203389 4.047524 2.927007 11 C 2.674016 3.196267 2.019302 2.458506 2.393252 12 H 3.478033 4.040186 2.456853 2.633631 2.547969 13 H 2.774778 2.918704 2.393360 2.550035 3.109094 14 C 2.676555 3.201333 3.146432 4.037807 3.447675 15 H 3.479403 4.044984 4.036063 5.000927 4.164274 16 H 2.774852 2.921990 3.447092 4.165919 4.022032 6 7 8 9 10 6 C 0.000000 7 H 1.075953 0.000000 8 H 1.074143 1.801335 0.000000 9 C 2.684225 3.487356 2.784702 0.000000 10 H 3.210234 4.054644 2.934544 1.075786 0.000000 11 C 3.148135 4.037228 3.451829 1.390321 2.122862 12 H 4.039560 5.002263 4.171338 2.129857 2.437632 13 H 3.447793 4.162981 4.024847 2.127575 3.056879 14 C 2.023157 2.462317 2.392179 1.389549 2.122070 15 H 2.459937 2.638838 2.544524 2.130205 2.438304 16 H 2.390379 2.544815 3.103009 2.127283 3.056658 11 12 13 14 15 11 C 0.000000 12 H 1.076332 0.000000 13 H 1.074249 1.801904 0.000000 14 C 2.411276 3.377280 2.704131 0.000000 15 H 3.377889 4.250869 3.755350 1.075931 0.000000 16 H 2.703858 3.755020 2.553709 1.074137 1.801390 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 1.411540 -0.012869 0.276503 2 1 0 1.804618 -0.018207 1.278060 3 6 0 0.965989 -1.214826 -0.258544 4 1 0 1.285084 -2.136693 0.195707 5 1 0 0.811379 -1.285096 -1.319331 6 6 0 0.990857 1.198733 -0.254648 7 1 0 1.324673 2.113146 0.203710 8 1 0 0.837137 1.275968 -1.314925 9 6 0 -1.416457 0.011551 -0.277077 10 1 0 -1.811582 0.013254 -1.277672 11 6 0 -0.985905 -1.197056 0.258541 12 1 0 -1.319325 -2.114503 -0.194905 13 1 0 -0.832704 -1.267868 1.319449 14 6 0 -0.967096 1.214143 0.254610 15 1 0 -1.282814 2.136204 -0.201190 16 1 0 -0.810035 1.285736 1.314788 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5916321 4.0281685 2.4691688 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7030778317 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "D:\Transition states\Tut part 2\b.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000058 -0.000398 -0.000718 Ang= 0.09 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619311406 A.U. after 11 cycles NFock= 11 Conv=0.61D-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 0.000631691 0.000726458 -0.000478383 2 1 -0.000049649 0.000012060 0.000053891 3 6 -0.000850068 -0.000329704 0.000382663 4 1 -0.000187748 -0.000033283 -0.000015727 5 1 -0.000049903 0.000002678 -0.000044519 6 6 0.000185967 -0.000706640 0.000209097 7 1 -0.000267381 0.000065645 -0.000032521 8 1 -0.000009313 -0.000074641 0.000057034 9 6 0.001480285 0.000662318 -0.000646684 10 1 0.000049865 0.000006548 0.000038838 11 6 -0.000062094 -0.000586352 0.000414017 12 1 0.000065964 0.000274966 -0.000043041 13 1 0.000141032 -0.000008090 0.000072884 14 6 -0.001090617 -0.000065568 0.000159676 15 1 0.000065622 0.000014182 -0.000099856 16 1 -0.000053652 0.000039423 -0.000027369 ------------------------------------------------------------------- Cartesian Forces: Max 0.001480285 RMS 0.000402093 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000571801 RMS 0.000150584 Search for a saddle point. Step number 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06222 0.00152 0.00889 0.01100 0.01225 Eigenvalues --- 0.01375 0.01786 0.01951 0.02056 0.02313 Eigenvalues --- 0.02379 0.02588 0.02914 0.03169 0.03351 Eigenvalues --- 0.04077 0.05474 0.05598 0.05904 0.05973 Eigenvalues --- 0.06237 0.06680 0.07327 0.07677 0.08110 Eigenvalues --- 0.08673 0.09039 0.09977 0.29508 0.33693 Eigenvalues --- 0.36832 0.38759 0.39033 0.39612 0.39669 Eigenvalues --- 0.39827 0.39851 0.40161 0.40380 0.40464 Eigenvalues --- 0.41132 0.48970 Eigenvectors required to have negative eigenvalues: R12 R7 R8 D54 D51 1 -0.46722 0.44128 0.21176 0.20612 0.16701 D48 D65 D16 R15 R2 1 0.16142 -0.15755 0.15570 0.15325 -0.15022 RFO step: Lambda0=7.784685954D-06 Lambda=-8.54115476D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01522987 RMS(Int)= 0.00029244 Iteration 2 RMS(Cart)= 0.00024143 RMS(Int)= 0.00010398 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00010398 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03324 0.00000 0.00000 -0.00047 -0.00047 2.03277 R2 2.62495 0.00057 0.00000 0.00657 0.00653 2.63148 R3 2.62330 0.00026 0.00000 0.01287 0.01289 2.63619 R4 5.44576 -0.00022 0.00000 -0.00999 -0.00978 5.43598 R5 2.03355 0.00003 0.00000 0.00115 0.00118 2.03472 R6 2.03012 -0.00001 0.00000 0.00008 0.00008 2.03020 R7 3.81593 -0.00028 0.00000 -0.01555 -0.01563 3.80030 R8 4.64278 -0.00010 0.00000 -0.03337 -0.03357 4.60921 R9 4.97684 -0.00020 0.00000 -0.02009 -0.02005 4.95679 R10 2.03326 0.00000 0.00000 0.00024 0.00024 2.03350 R11 2.02984 0.00007 0.00000 0.00017 0.00017 2.03000 R12 3.82321 0.00019 0.00000 -0.03702 -0.03708 3.78613 R13 2.03294 -0.00002 0.00000 0.00092 0.00092 2.03386 R14 2.62733 0.00003 0.00000 -0.01026 -0.01020 2.61713 R15 2.62587 -0.00047 0.00000 -0.00349 -0.00356 2.62230 R16 2.03397 -0.00009 0.00000 -0.00242 -0.00232 2.03165 R17 2.03004 -0.00001 0.00000 0.00054 0.00054 2.03058 R18 2.03322 0.00006 0.00000 0.00049 0.00049 2.03370 R19 2.02982 0.00004 0.00000 0.00062 0.00062 2.03044 A1 2.06173 0.00013 0.00000 0.00403 0.00414 2.06587 A2 2.06146 0.00027 0.00000 0.00598 0.00600 2.06746 A3 2.13812 0.00008 0.00000 0.01450 0.01439 2.15251 A4 2.10673 -0.00044 0.00000 -0.01576 -0.01604 2.09069 A5 1.17945 -0.00017 0.00000 -0.00974 -0.00985 1.16960 A6 1.18285 -0.00024 0.00000 -0.02119 -0.02110 1.16176 A7 2.07552 0.00003 0.00000 -0.00673 -0.00675 2.06878 A8 2.07499 -0.00009 0.00000 0.00277 0.00272 2.07772 A9 1.77603 0.00014 0.00000 0.01901 0.01914 1.79517 A10 2.22088 0.00012 0.00000 0.02220 0.02206 2.24294 A11 1.98609 0.00005 0.00000 -0.00157 -0.00157 1.98452 A12 1.75796 -0.00008 0.00000 -0.00670 -0.00676 1.75120 A13 1.68536 -0.00005 0.00000 -0.00321 -0.00331 1.68205 A14 1.43816 -0.00002 0.00000 -0.01992 -0.01989 1.41827 A15 2.07686 0.00001 0.00000 -0.00783 -0.00802 2.06884 A16 2.07580 -0.00001 0.00000 -0.00573 -0.00596 2.06984 A17 1.77584 0.00015 0.00000 0.02094 0.02099 1.79684 A18 1.98646 0.00004 0.00000 -0.00337 -0.00350 1.98296 A19 1.75844 -0.00020 0.00000 0.00550 0.00548 1.76392 A20 1.68044 -0.00004 0.00000 0.00331 0.00342 1.68386 A21 2.14019 -0.00012 0.00000 -0.00745 -0.00744 2.13275 A22 1.17529 0.00023 0.00000 0.01446 0.01443 1.18973 A23 1.17719 0.00034 0.00000 0.01017 0.01007 1.18726 A24 2.06399 -0.00029 0.00000 -0.01045 -0.01037 2.05362 A25 2.06382 -0.00018 0.00000 -0.01007 -0.01005 2.05378 A26 2.09993 0.00056 0.00000 0.02331 0.02320 2.12313 A27 1.78067 -0.00018 0.00000 -0.00679 -0.00687 1.77380 A28 1.68551 0.00005 0.00000 0.00390 0.00391 1.68942 A29 2.07458 0.00008 0.00000 -0.00565 -0.00550 2.06909 A30 2.07365 0.00002 0.00000 0.01394 0.01391 2.08756 A31 1.98673 -0.00010 0.00000 -0.00016 -0.00037 1.98636 A32 1.20077 -0.00008 0.00000 -0.00290 -0.00301 1.19776 A33 1.78243 -0.00032 0.00000 -0.01462 -0.01450 1.76793 A34 1.75572 0.00007 0.00000 0.00806 0.00800 1.76372 A35 1.67845 0.00017 0.00000 0.01718 0.01711 1.69555 A36 2.07681 0.00006 0.00000 -0.00176 -0.00173 2.07508 A37 2.07445 0.00006 0.00000 0.00025 0.00027 2.07472 A38 1.98659 -0.00007 0.00000 -0.00378 -0.00389 1.98270 D1 -0.31687 -0.00005 0.00000 0.01586 0.01587 -0.30101 D2 -2.86905 -0.00004 0.00000 0.02643 0.02644 -2.84262 D3 1.59250 -0.00004 0.00000 0.01744 0.01737 1.60986 D4 1.61148 -0.00002 0.00000 0.03644 0.03669 1.64817 D5 -3.10722 0.00003 0.00000 0.03281 0.03271 -3.07451 D6 0.62379 0.00004 0.00000 0.04339 0.04328 0.66706 D7 -1.19785 0.00004 0.00000 0.03440 0.03421 -1.16364 D8 -1.17887 0.00006 0.00000 0.05340 0.05353 -1.12534 D9 -2.34170 -0.00005 0.00000 0.00379 0.00397 -2.33773 D10 1.38931 -0.00004 0.00000 0.01437 0.01454 1.40384 D11 -0.43233 -0.00004 0.00000 0.00538 0.00547 -0.42686 D12 -0.41335 -0.00002 0.00000 0.02438 0.02479 -0.38856 D13 0.31256 -0.00005 0.00000 0.01766 0.01761 0.33017 D14 2.86944 0.00005 0.00000 -0.01458 -0.01453 2.85491 D15 -1.59783 0.00009 0.00000 0.00037 0.00047 -1.59736 D16 3.10296 -0.00016 0.00000 0.00032 0.00039 3.10335 D17 -0.62334 -0.00006 0.00000 -0.03191 -0.03176 -0.65510 D18 1.19257 -0.00002 0.00000 -0.01696 -0.01676 1.17582 D19 2.33878 -0.00011 0.00000 0.02482 0.02473 2.36351 D20 -1.38752 -0.00001 0.00000 -0.00742 -0.00742 -1.39494 D21 0.42839 0.00003 0.00000 0.00753 0.00758 0.43597 D22 -3.13757 0.00006 0.00000 -0.01178 -0.01181 3.13382 D23 -1.21783 -0.00015 0.00000 -0.01515 -0.01513 -1.23296 D24 1.22507 0.00007 0.00000 -0.00659 -0.00656 1.21851 D25 -1.21792 0.00010 0.00000 -0.01507 -0.01512 -1.23304 D26 0.70182 -0.00010 0.00000 -0.01844 -0.01845 0.68337 D27 -3.13847 0.00012 0.00000 -0.00988 -0.00988 3.13484 D28 1.22450 -0.00013 0.00000 -0.00483 -0.00468 1.21982 D29 -3.13895 -0.00033 0.00000 -0.00820 -0.00801 3.13623 D30 -0.69605 -0.00011 0.00000 0.00036 0.00056 -0.69548 D31 0.96283 -0.00011 0.00000 -0.02162 -0.02165 0.94118 D32 -1.15546 -0.00010 0.00000 -0.03579 -0.03575 -1.19120 D33 3.10660 -0.00005 0.00000 -0.02455 -0.02462 3.08198 D34 0.98832 -0.00005 0.00000 -0.03873 -0.03872 0.94960 D35 -1.15561 -0.00003 0.00000 -0.02851 -0.02856 -1.18417 D36 3.00929 -0.00002 0.00000 -0.04268 -0.04266 2.96663 D37 0.82131 -0.00003 0.00000 0.03168 0.03156 0.85286 D38 -0.95393 -0.00007 0.00000 -0.00591 -0.00583 -0.95976 D39 -3.10057 -0.00004 0.00000 -0.00174 -0.00167 -3.10224 D40 1.16341 -0.00003 0.00000 -0.00396 -0.00399 1.15942 D41 -3.09926 -0.00006 0.00000 -0.00702 -0.00701 -3.10627 D42 1.03728 -0.00003 0.00000 -0.00285 -0.00285 1.03443 D43 -0.98192 -0.00002 0.00000 -0.00507 -0.00517 -0.98709 D44 1.16376 -0.00005 0.00000 -0.00557 -0.00547 1.15830 D45 -0.98288 -0.00002 0.00000 -0.00140 -0.00131 -0.98419 D46 -3.00208 -0.00001 0.00000 -0.00362 -0.00363 -3.00571 D47 -0.43316 -0.00003 0.00000 0.00957 0.00968 -0.42348 D48 -2.34270 -0.00009 0.00000 0.02968 0.02971 -2.31298 D49 1.39106 -0.00007 0.00000 0.01507 0.01509 1.40615 D50 1.59196 -0.00001 0.00000 0.00879 0.00882 1.60078 D51 -0.31757 -0.00007 0.00000 0.02890 0.02885 -0.28873 D52 -2.86700 -0.00005 0.00000 0.01429 0.01422 -2.85278 D53 -1.19208 -0.00022 0.00000 0.00231 0.00227 -1.18981 D54 -3.10162 -0.00028 0.00000 0.02242 0.02230 -3.07932 D55 0.63214 -0.00026 0.00000 0.00781 0.00767 0.63981 D56 0.42965 0.00001 0.00000 0.00108 0.00096 0.43061 D57 2.34107 -0.00010 0.00000 0.00045 0.00039 2.34146 D58 -1.38750 -0.00002 0.00000 -0.01048 -0.01057 -1.39807 D59 -1.59626 -0.00003 0.00000 0.00364 0.00359 -1.59267 D60 0.31516 -0.00014 0.00000 0.00301 0.00302 0.31818 D61 2.86978 -0.00005 0.00000 -0.00792 -0.00794 2.86184 D62 1.18782 0.00015 0.00000 0.01005 0.01007 1.19790 D63 3.09924 0.00004 0.00000 0.00942 0.00951 3.10874 D64 -0.62933 0.00013 0.00000 -0.00151 -0.00145 -0.63078 D65 2.30210 -0.00007 0.00000 -0.00602 -0.00613 2.29597 D66 -1.40358 -0.00005 0.00000 0.01262 0.01248 -1.39110 Item Value Threshold Converged? Maximum Force 0.000572 0.000450 NO RMS Force 0.000151 0.000300 YES Maximum Displacement 0.065369 0.001800 NO RMS Displacement 0.015169 0.001200 NO Predicted change in Energy=-4.049768D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.279501 0.386745 -0.313974 2 1 0 0.498266 1.439891 -0.326263 3 6 0 -0.085147 -0.199137 0.895523 4 1 0 0.130750 0.329079 1.808607 5 1 0 -0.036439 -1.267935 0.992984 6 6 0 -0.059008 -0.235909 -1.515544 7 1 0 0.201263 0.252147 -2.438587 8 1 0 -0.016689 -1.307984 -1.568795 9 6 0 -2.394874 -0.672433 -0.339968 10 1 0 -2.592796 -1.730334 -0.334368 11 6 0 -2.091758 -0.068582 0.868957 12 1 0 -2.324579 -0.593229 1.778014 13 1 0 -2.150817 1.000638 0.957881 14 6 0 -2.056637 -0.086478 -1.551522 15 1 0 -2.286235 -0.608990 -2.463910 16 1 0 -2.109096 0.982774 -1.643273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075697 0.000000 3 C 1.392519 2.125922 0.000000 4 H 2.128569 2.434470 1.076730 0.000000 5 H 2.132118 3.059190 1.074337 1.801013 0.000000 6 C 1.395011 2.129143 2.411489 3.377159 2.712619 7 H 2.130309 2.441487 3.376681 4.248476 3.760696 8 H 2.129416 3.059393 2.703163 3.756136 2.562168 9 C 2.876598 3.582228 2.661820 3.463838 2.773734 10 H 3.568267 4.427760 3.185200 4.031281 2.917300 11 C 2.688776 3.226804 2.011030 2.445530 2.382891 12 H 3.481091 4.065711 2.439089 2.623018 2.511391 13 H 2.810858 2.976509 2.389632 2.525920 3.101330 14 C 2.685704 3.218477 3.144439 4.030858 3.457102 15 H 3.492379 4.064591 4.037148 4.997619 4.176830 16 H 2.797799 2.956655 3.455253 4.166498 4.038744 6 7 8 9 10 6 C 0.000000 7 H 1.076080 0.000000 8 H 1.074231 1.799459 0.000000 9 C 2.651189 3.463954 2.751310 0.000000 10 H 3.169947 4.020539 2.887649 1.076270 0.000000 11 C 3.137820 4.037408 3.432880 1.384924 2.111977 12 H 4.013479 4.987410 4.127755 2.120627 2.413940 13 H 3.467354 4.198632 4.033402 2.131465 3.053434 14 C 2.003533 2.449422 2.377764 1.387664 2.114519 15 H 2.449312 2.632460 2.537846 2.127665 2.426178 16 H 2.388381 2.550314 3.103432 2.126025 3.050926 11 12 13 14 15 11 C 0.000000 12 H 1.075102 0.000000 13 H 1.074536 1.800895 0.000000 14 C 2.420800 3.378520 2.736383 0.000000 15 H 3.381991 4.242127 3.783899 1.076190 0.000000 16 H 2.723407 3.772985 2.601550 1.074463 1.799593 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 1.422439 0.056509 0.272984 2 1 0 1.833170 0.076374 1.266981 3 6 0 1.016169 -1.168193 -0.250617 4 1 0 1.372646 -2.070714 0.215995 5 1 0 0.869224 -1.259163 -1.310962 6 6 0 0.913494 1.241092 -0.259740 7 1 0 1.213517 2.174656 0.183422 8 1 0 0.752077 1.300310 -1.320122 9 6 0 -1.400564 -0.052684 -0.268814 10 1 0 -1.792071 -0.064770 -1.271278 11 6 0 -0.929485 -1.246383 0.251936 12 1 0 -1.210115 -2.164423 -0.232102 13 1 0 -0.783228 -1.342085 1.312162 14 6 0 -1.020295 1.172700 0.259807 15 1 0 -1.389115 2.073793 -0.198657 16 1 0 -0.876658 1.257771 1.321222 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5855005 4.0577989 2.4749880 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.9224381096 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= 1.13D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "D:\Transition states\Tut part 2\b.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999712 0.000155 -0.000770 -0.023966 Ang= 2.75 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724663. 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) = -231.619046382 A.U. after 13 cycles NFock= 13 Conv=0.76D-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 -0.005078156 -0.003414423 0.000595193 2 1 -0.000520442 -0.000078745 -0.000183561 3 6 0.004603844 0.002637400 -0.000760893 4 1 0.000369356 -0.000723941 0.000095816 5 1 -0.000544423 0.000096746 -0.000439116 6 6 0.002670369 0.001537249 0.000620554 7 1 -0.000254228 -0.000154500 -0.000500067 8 1 0.000088139 -0.000134564 -0.000066504 9 6 -0.004345328 -0.004591502 0.000121044 10 1 0.000291767 -0.000198577 -0.000010179 11 6 0.000379725 0.001748562 0.000919348 12 1 -0.000882108 0.000211065 0.000777957 13 1 0.000457188 -0.000148385 -0.000850460 14 6 0.002192946 0.003251809 -0.000661263 15 1 0.000272648 -0.000244349 0.000233643 16 1 0.000298702 0.000206154 0.000108488 ------------------------------------------------------------------- Cartesian Forces: Max 0.005078156 RMS 0.001713562 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002422078 RMS 0.000671988 Search for a saddle point. Step number 10 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06093 -0.00243 0.01002 0.01156 0.01246 Eigenvalues --- 0.01381 0.01785 0.01943 0.02093 0.02345 Eigenvalues --- 0.02384 0.02610 0.02901 0.03213 0.03568 Eigenvalues --- 0.04070 0.05485 0.05585 0.05936 0.05983 Eigenvalues --- 0.06256 0.06826 0.07329 0.07699 0.08115 Eigenvalues --- 0.08665 0.09182 0.10887 0.29487 0.33790 Eigenvalues --- 0.36846 0.38768 0.39033 0.39611 0.39671 Eigenvalues --- 0.39826 0.39855 0.40171 0.40404 0.40465 Eigenvalues --- 0.41309 0.48937 Eigenvectors required to have negative eigenvalues: R12 R7 D54 R8 D51 1 -0.48860 0.42803 0.21454 0.19598 0.17528 D48 D65 D16 R15 R3 1 0.16818 -0.15491 0.15335 0.15037 0.14985 RFO step: Lambda0=1.686354391D-05 Lambda=-2.44012145D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06589037 RMS(Int)= 0.00430460 Iteration 2 RMS(Cart)= 0.00380819 RMS(Int)= 0.00144033 Iteration 3 RMS(Cart)= 0.00000620 RMS(Int)= 0.00144032 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00144032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03277 -0.00018 0.00000 0.00350 0.00350 2.03627 R2 2.63148 -0.00232 0.00000 -0.02699 -0.02705 2.60443 R3 2.63619 -0.00184 0.00000 -0.02465 -0.02541 2.61078 R4 5.43598 -0.00001 0.00000 -0.03716 -0.03721 5.39877 R5 2.03472 -0.00044 0.00000 -0.00453 -0.00413 2.03060 R6 2.03020 -0.00016 0.00000 0.00125 0.00125 2.03145 R7 3.80030 0.00078 0.00000 -0.07927 -0.08289 3.71740 R8 4.60921 0.00072 0.00000 -0.08138 -0.08265 4.52656 R9 4.95679 0.00031 0.00000 0.05931 0.06093 5.01772 R10 2.03350 0.00030 0.00000 0.00308 0.00308 2.03658 R11 2.03000 0.00014 0.00000 0.00479 0.00479 2.03480 R12 3.78613 -0.00035 0.00000 -0.09771 -0.09639 3.68974 R13 2.03386 0.00014 0.00000 -0.00161 -0.00161 2.03224 R14 2.61713 0.00181 0.00000 0.03560 0.03715 2.65428 R15 2.62230 0.00242 0.00000 0.03453 0.03554 2.65784 R16 2.03165 0.00038 0.00000 0.01059 0.01110 2.04275 R17 2.03058 -0.00024 0.00000 -0.00056 -0.00056 2.03001 R18 2.03370 -0.00014 0.00000 0.00106 0.00106 2.03476 R19 2.03044 0.00018 0.00000 0.00175 0.00175 2.03219 A1 2.06587 -0.00105 0.00000 -0.03157 -0.03007 2.03579 A2 2.06746 -0.00110 0.00000 -0.04172 -0.04137 2.02609 A3 2.15251 -0.00054 0.00000 0.01404 0.01417 2.16668 A4 2.09069 0.00240 0.00000 0.08449 0.08176 2.17246 A5 1.16960 0.00113 0.00000 0.04865 0.04660 1.21620 A6 1.16176 0.00119 0.00000 0.01469 0.01478 1.17654 A7 2.06878 0.00035 0.00000 -0.03039 -0.03027 2.03851 A8 2.07772 0.00003 0.00000 0.02630 0.02713 2.10484 A9 1.79517 -0.00061 0.00000 0.00594 0.00416 1.79934 A10 2.24294 -0.00057 0.00000 0.01285 0.00687 2.24981 A11 1.98452 -0.00015 0.00000 -0.01150 -0.01144 1.97308 A12 1.75120 0.00014 0.00000 0.02161 0.02223 1.77343 A13 1.68205 0.00010 0.00000 0.00062 -0.00022 1.68183 A14 1.41827 0.00025 0.00000 -0.06319 -0.06157 1.35670 A15 2.06884 0.00038 0.00000 0.01000 0.01019 2.07903 A16 2.06984 0.00009 0.00000 0.00408 0.00486 2.07470 A17 1.79684 -0.00087 0.00000 -0.04354 -0.04482 1.75202 A18 1.98296 -0.00025 0.00000 -0.02745 -0.02819 1.95477 A19 1.76392 -0.00005 0.00000 0.00714 0.00818 1.77210 A20 1.68386 0.00057 0.00000 0.06139 0.06147 1.74533 A21 2.13275 0.00039 0.00000 0.01874 0.01830 2.15105 A22 1.18973 -0.00088 0.00000 -0.01810 -0.02053 1.16919 A23 1.18726 -0.00134 0.00000 -0.05990 -0.05972 1.12754 A24 2.05362 0.00103 0.00000 0.01998 0.02134 2.07496 A25 2.05378 0.00113 0.00000 0.00817 0.00796 2.06173 A26 2.12313 -0.00242 0.00000 -0.04670 -0.04985 2.07328 A27 1.77380 0.00042 0.00000 0.07039 0.06898 1.84278 A28 1.68942 -0.00045 0.00000 -0.01975 -0.02202 1.66740 A29 2.06909 0.00032 0.00000 -0.01008 -0.00813 2.06096 A30 2.08756 -0.00035 0.00000 0.00527 0.00546 2.09302 A31 1.98636 0.00009 0.00000 -0.01985 -0.02203 1.96433 A32 1.19776 0.00019 0.00000 -0.04592 -0.04754 1.15023 A33 1.76793 0.00083 0.00000 0.03310 0.03208 1.80000 A34 1.76372 -0.00045 0.00000 -0.01690 -0.01664 1.74708 A35 1.69555 -0.00042 0.00000 0.03344 0.03415 1.72971 A36 2.07508 -0.00032 0.00000 -0.01732 -0.01718 2.05790 A37 2.07472 0.00008 0.00000 -0.00516 -0.00638 2.06835 A38 1.98270 0.00024 0.00000 -0.00598 -0.00626 1.97644 D1 -0.30101 0.00008 0.00000 0.07779 0.07859 -0.22241 D2 -2.84262 -0.00026 0.00000 0.10943 0.10817 -2.73444 D3 1.60986 0.00000 0.00000 0.09482 0.09498 1.70485 D4 1.64817 -0.00022 0.00000 0.16865 0.16903 1.81719 D5 -3.07451 -0.00045 0.00000 0.05351 0.05515 -3.01937 D6 0.66706 -0.00079 0.00000 0.08515 0.08473 0.75179 D7 -1.16364 -0.00053 0.00000 0.07053 0.07154 -1.09210 D8 -1.12534 -0.00075 0.00000 0.14437 0.14558 -0.97976 D9 -2.33773 0.00004 0.00000 0.03614 0.03951 -2.29822 D10 1.40384 -0.00029 0.00000 0.06778 0.06909 1.47293 D11 -0.42686 -0.00003 0.00000 0.05317 0.05590 -0.37096 D12 -0.38856 -0.00026 0.00000 0.12700 0.12994 -0.25862 D13 0.33017 -0.00036 0.00000 -0.02049 -0.02033 0.30984 D14 2.85491 -0.00007 0.00000 -0.05280 -0.05227 2.80264 D15 -1.59736 0.00010 0.00000 -0.00470 -0.00494 -1.60230 D16 3.10335 0.00017 0.00000 0.00597 0.00517 3.10851 D17 -0.65510 0.00047 0.00000 -0.02635 -0.02677 -0.68187 D18 1.17582 0.00064 0.00000 0.02176 0.02056 1.19637 D19 2.36351 -0.00029 0.00000 0.01041 0.00997 2.37348 D20 -1.39494 0.00001 0.00000 -0.02190 -0.02196 -1.41690 D21 0.43597 0.00018 0.00000 0.02620 0.02537 0.46134 D22 3.13382 -0.00008 0.00000 -0.11434 -0.11449 3.01933 D23 -1.23296 0.00061 0.00000 -0.10363 -0.10344 -1.33640 D24 1.21851 -0.00066 0.00000 -0.08894 -0.08812 1.13039 D25 -1.23304 -0.00062 0.00000 -0.12916 -0.12724 -1.36028 D26 0.68337 0.00007 0.00000 -0.11845 -0.11619 0.56718 D27 3.13484 -0.00120 0.00000 -0.10376 -0.10087 3.03397 D28 1.21982 0.00049 0.00000 -0.06835 -0.06898 1.15084 D29 3.13623 0.00118 0.00000 -0.05763 -0.05793 3.07830 D30 -0.69548 -0.00009 0.00000 -0.04294 -0.04261 -0.73810 D31 0.94118 -0.00007 0.00000 -0.14030 -0.14045 0.80073 D32 -1.19120 0.00032 0.00000 -0.15861 -0.15800 -1.34920 D33 3.08198 0.00014 0.00000 -0.16283 -0.16321 2.91877 D34 0.94960 0.00053 0.00000 -0.18114 -0.18076 0.76884 D35 -1.18417 0.00003 0.00000 -0.17005 -0.17040 -1.35457 D36 2.96663 0.00043 0.00000 -0.18835 -0.18794 2.77869 D37 0.85286 -0.00040 0.00000 0.10697 0.10320 0.95606 D38 -0.95976 -0.00020 0.00000 -0.07026 -0.07018 -1.02993 D39 -3.10224 0.00002 0.00000 -0.05734 -0.05681 3.12413 D40 1.15942 -0.00001 0.00000 -0.05641 -0.05555 1.10387 D41 -3.10627 -0.00026 0.00000 -0.06742 -0.06767 3.10925 D42 1.03443 -0.00005 0.00000 -0.05449 -0.05430 0.98013 D43 -0.98709 -0.00008 0.00000 -0.05357 -0.05304 -1.04013 D44 1.15830 -0.00015 0.00000 -0.05704 -0.05792 1.10037 D45 -0.98419 0.00006 0.00000 -0.04412 -0.04456 -1.02875 D46 -3.00571 0.00003 0.00000 -0.04320 -0.04330 -3.04901 D47 -0.42348 0.00020 0.00000 0.04496 0.04828 -0.37520 D48 -2.31298 -0.00006 0.00000 0.01564 0.01757 -2.29541 D49 1.40615 -0.00020 0.00000 0.06826 0.06912 1.47527 D50 1.60078 0.00011 0.00000 0.05560 0.05706 1.65784 D51 -0.28873 -0.00014 0.00000 0.02628 0.02636 -0.26237 D52 -2.85278 -0.00029 0.00000 0.07890 0.07791 -2.77487 D53 -1.18981 0.00068 0.00000 0.11306 0.11493 -1.07488 D54 -3.07932 0.00042 0.00000 0.08374 0.08423 -2.99509 D55 0.63981 0.00028 0.00000 0.13636 0.13578 0.77559 D56 0.43061 0.00008 0.00000 0.03716 0.03772 0.46833 D57 2.34146 -0.00005 0.00000 0.03133 0.03118 2.37263 D58 -1.39807 0.00004 0.00000 -0.02161 -0.02130 -1.41937 D59 -1.59267 0.00037 0.00000 0.04044 0.04087 -1.55179 D60 0.31818 0.00024 0.00000 0.03462 0.03433 0.35251 D61 2.86184 0.00033 0.00000 -0.01832 -0.01815 2.84369 D62 1.19790 -0.00021 0.00000 -0.01476 -0.01387 1.18403 D63 3.10874 -0.00034 0.00000 -0.02058 -0.02041 3.08833 D64 -0.63078 -0.00026 0.00000 -0.07352 -0.07289 -0.70367 D65 2.29597 0.00027 0.00000 0.10884 0.10398 2.39995 D66 -1.39110 0.00026 0.00000 0.06696 0.06447 -1.32663 Item Value Threshold Converged? Maximum Force 0.002422 0.000450 NO RMS Force 0.000672 0.000300 NO Maximum Displacement 0.302763 0.001800 NO RMS Displacement 0.065596 0.001200 NO Predicted change in Energy=-1.071322D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.238454 0.338077 -0.332711 2 1 0 0.485936 1.385127 -0.392293 3 6 0 -0.102609 -0.146518 0.911595 4 1 0 0.104799 0.489294 1.752649 5 1 0 0.000808 -1.192126 1.138810 6 6 0 -0.079711 -0.279868 -1.526711 7 1 0 0.204027 0.191788 -2.453261 8 1 0 -0.024802 -1.353529 -1.587268 9 6 0 -2.429516 -0.683163 -0.363025 10 1 0 -2.658533 -1.732741 -0.412603 11 6 0 -2.069307 -0.124998 0.874535 12 1 0 -2.270257 -0.697830 1.768958 13 1 0 -2.164352 0.933215 1.033080 14 6 0 -2.017133 -0.038011 -1.542803 15 1 0 -2.257865 -0.504541 -2.482904 16 1 0 -2.054235 1.036083 -1.580288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077549 0.000000 3 C 1.378207 2.095816 0.000000 4 H 2.095103 2.355538 1.074545 0.000000 5 H 2.136205 3.036752 1.074997 1.792982 0.000000 6 C 1.381564 2.092622 2.442057 3.373404 2.818457 7 H 2.125869 2.398150 3.395694 4.217587 3.854801 8 H 2.122439 3.031346 2.776193 3.816784 2.730972 9 C 2.856907 3.574709 2.706869 3.503353 2.901900 10 H 3.561910 4.428228 3.286693 4.154727 3.125898 11 C 2.645306 3.227166 1.967165 2.423876 2.343924 12 H 3.432746 4.075085 2.395352 2.655262 2.408142 13 H 2.827199 3.043015 2.330529 2.421547 3.035814 14 C 2.587168 3.100702 3.114682 3.954826 3.548959 15 H 3.400727 3.933185 4.036822 4.950737 4.323331 16 H 2.701867 2.825887 3.378886 4.008601 4.072053 6 7 8 9 10 6 C 0.000000 7 H 1.077712 0.000000 8 H 1.076768 1.786144 0.000000 9 C 2.652998 3.474216 2.780434 0.000000 10 H 3.162657 4.007786 2.908639 1.075417 0.000000 11 C 3.122252 4.042602 3.427793 1.404583 2.142137 12 H 3.979273 4.973996 4.090998 2.137973 2.445609 13 H 3.517077 4.279429 4.083270 2.152231 3.072708 14 C 1.952526 2.411492 2.387875 1.406470 2.135616 15 H 2.389381 2.558645 2.551375 2.134305 2.440319 16 H 2.373467 2.564111 3.135107 2.139713 3.065135 11 12 13 14 15 11 C 0.000000 12 H 1.080976 0.000000 13 H 1.074237 1.792495 0.000000 14 C 2.419465 3.386324 2.756833 0.000000 15 H 3.384081 4.256271 3.799741 1.076751 0.000000 16 H 2.715602 3.777641 2.617709 1.075389 1.797138 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 1.379102 -0.084257 0.233221 2 1 0 1.822957 -0.065938 1.214937 3 6 0 0.876250 -1.293822 -0.195201 4 1 0 1.147391 -2.161484 0.377766 5 1 0 0.766182 -1.499894 -1.244505 6 6 0 1.024660 1.141627 -0.296214 7 1 0 1.449191 2.037746 0.125931 8 1 0 0.879593 1.226285 -1.359802 9 6 0 -1.426560 0.127348 -0.262164 10 1 0 -1.846028 0.216958 -1.248337 11 6 0 -1.044894 -1.142928 0.199988 12 1 0 -1.405391 -2.009219 -0.336754 13 1 0 -0.948153 -1.322645 1.254657 14 6 0 -0.827507 1.264265 0.309424 15 1 0 -1.093220 2.228390 -0.089640 16 1 0 -0.658830 1.276404 1.371432 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5584825 4.1622587 2.4944054 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 232.6313784722 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "D:\Transition states\Tut part 2\b.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998398 -0.000830 -0.003093 0.056482 Ang= -6.49 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724663. 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) = -231.615453175 A.U. after 13 cycles NFock= 13 Conv=0.67D-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 0.014473617 0.019437390 -0.001042946 2 1 -0.002352974 0.001004943 0.000468957 3 6 0.002875606 -0.009546734 0.004113811 4 1 0.000456561 -0.000415784 0.002399612 5 1 -0.001250976 -0.000778648 -0.002630107 6 6 -0.001601869 -0.011322078 -0.006025575 7 1 0.000287009 0.002096853 0.002054743 8 1 -0.003891429 0.000246831 0.000962490 9 6 0.011874984 0.010563109 0.003986295 10 1 0.001297359 0.000140817 0.000741500 11 6 -0.011331176 -0.006484376 -0.001702807 12 1 -0.002463028 0.001940028 -0.002525726 13 1 -0.000280310 0.000710546 -0.003165814 14 6 -0.008200004 -0.007764693 0.002626579 15 1 -0.001526757 0.000713839 -0.000527045 16 1 0.001633387 -0.000542044 0.000266034 ------------------------------------------------------------------- Cartesian Forces: Max 0.019437390 RMS 0.005645948 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010467791 RMS 0.002335181 Search for a saddle point. Step number 11 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06049 0.00205 0.01011 0.01194 0.01291 Eigenvalues --- 0.01406 0.01769 0.01946 0.02082 0.02333 Eigenvalues --- 0.02384 0.02629 0.02909 0.03208 0.03693 Eigenvalues --- 0.04059 0.05394 0.05521 0.05945 0.06025 Eigenvalues --- 0.06245 0.06852 0.07268 0.07653 0.08069 Eigenvalues --- 0.08644 0.09208 0.11710 0.29417 0.33961 Eigenvalues --- 0.36546 0.38769 0.39032 0.39606 0.39670 Eigenvalues --- 0.39825 0.39860 0.40163 0.40456 0.40478 Eigenvalues --- 0.41552 0.48781 Eigenvectors required to have negative eigenvalues: R12 R7 D54 R8 D51 1 0.49577 -0.42713 -0.21863 -0.19028 -0.17598 D48 R15 R2 R14 D16 1 -0.16566 -0.15305 0.15184 0.15088 -0.15060 RFO step: Lambda0=6.678398957D-05 Lambda=-5.71038562D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03510466 RMS(Int)= 0.00141336 Iteration 2 RMS(Cart)= 0.00134545 RMS(Int)= 0.00047767 Iteration 3 RMS(Cart)= 0.00000111 RMS(Int)= 0.00047767 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00047767 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03627 0.00041 0.00000 -0.00278 -0.00278 2.03349 R2 2.60443 0.00814 0.00000 0.02493 0.02464 2.62907 R3 2.61078 0.00840 0.00000 0.02188 0.02125 2.63203 R4 5.39877 0.00202 0.00000 0.02918 0.02977 5.42854 R5 2.03060 0.00145 0.00000 0.00393 0.00413 2.03473 R6 2.03145 0.00008 0.00000 -0.00099 -0.00099 2.03046 R7 3.71740 0.00364 0.00000 0.06388 0.06304 3.78044 R8 4.52656 0.00139 0.00000 0.08931 0.08856 4.61512 R9 5.01772 0.00115 0.00000 0.00238 0.00275 5.02047 R10 2.03658 -0.00077 0.00000 -0.00218 -0.00218 2.03440 R11 2.03480 -0.00050 0.00000 -0.00376 -0.00376 2.03103 R12 3.68974 0.00106 0.00000 0.08246 0.08258 3.77232 R13 2.03224 -0.00045 0.00000 0.00128 0.00128 2.03352 R14 2.65428 -0.01047 0.00000 -0.03207 -0.03138 2.62289 R15 2.65784 -0.00765 0.00000 -0.03081 -0.03048 2.62737 R16 2.04275 -0.00353 0.00000 -0.01143 -0.01118 2.03157 R17 2.03001 0.00026 0.00000 0.00051 0.00051 2.03052 R18 2.03476 0.00049 0.00000 -0.00045 -0.00045 2.03431 R19 2.03219 -0.00061 0.00000 -0.00126 -0.00126 2.03093 A1 2.03579 0.00369 0.00000 0.02742 0.02794 2.06373 A2 2.02609 0.00351 0.00000 0.02840 0.02845 2.05454 A3 2.16668 0.00080 0.00000 -0.00838 -0.00830 2.15838 A4 2.17246 -0.00791 0.00000 -0.06032 -0.06102 2.11144 A5 1.21620 -0.00329 0.00000 -0.02607 -0.02636 1.18984 A6 1.17654 -0.00360 0.00000 -0.01560 -0.01543 1.16112 A7 2.03851 0.00055 0.00000 0.02640 0.02641 2.06492 A8 2.10484 -0.00034 0.00000 -0.02115 -0.02105 2.08380 A9 1.79934 0.00011 0.00000 0.00134 0.00089 1.80023 A10 2.24981 -0.00079 0.00000 -0.00637 -0.00758 2.24223 A11 1.97308 0.00041 0.00000 0.00788 0.00786 1.98095 A12 1.77343 -0.00027 0.00000 -0.01862 -0.01854 1.75488 A13 1.68183 -0.00092 0.00000 -0.00634 -0.00646 1.67536 A14 1.35670 0.00031 0.00000 0.03069 0.03069 1.38739 A15 2.07903 -0.00181 0.00000 -0.00270 -0.00249 2.07654 A16 2.07470 0.00082 0.00000 0.00304 0.00304 2.07774 A17 1.75202 0.00150 0.00000 0.02263 0.02235 1.77437 A18 1.95477 0.00150 0.00000 0.02543 0.02457 1.97934 A19 1.77210 0.00015 0.00000 -0.02059 -0.02041 1.75168 A20 1.74533 -0.00257 0.00000 -0.04667 -0.04664 1.69869 A21 2.15105 -0.00100 0.00000 -0.01142 -0.01134 2.13971 A22 1.16919 0.00316 0.00000 0.02001 0.01928 1.18847 A23 1.12754 0.00310 0.00000 0.03977 0.03979 1.16733 A24 2.07496 -0.00280 0.00000 -0.01427 -0.01398 2.06098 A25 2.06173 -0.00287 0.00000 -0.01160 -0.01187 2.04986 A26 2.07328 0.00657 0.00000 0.04170 0.04078 2.11406 A27 1.84278 -0.00066 0.00000 -0.03791 -0.03806 1.80472 A28 1.66740 0.00093 0.00000 0.01654 0.01566 1.68306 A29 2.06096 -0.00026 0.00000 -0.00298 -0.00206 2.05890 A30 2.09302 -0.00014 0.00000 -0.01056 -0.01046 2.08256 A31 1.96433 0.00024 0.00000 0.01507 0.01424 1.97856 A32 1.15023 0.00131 0.00000 0.01355 0.01307 1.16329 A33 1.80000 -0.00118 0.00000 -0.03239 -0.03216 1.76785 A34 1.74708 0.00056 0.00000 0.01355 0.01332 1.76040 A35 1.72971 0.00027 0.00000 -0.02404 -0.02370 1.70601 A36 2.05790 0.00033 0.00000 0.01171 0.01171 2.06961 A37 2.06835 0.00019 0.00000 0.01079 0.00974 2.07808 A38 1.97644 -0.00028 0.00000 0.00468 0.00454 1.98098 D1 -0.22241 -0.00021 0.00000 -0.03892 -0.03884 -0.26126 D2 -2.73444 -0.00142 0.00000 -0.06446 -0.06479 -2.79923 D3 1.70485 -0.00022 0.00000 -0.04896 -0.04911 1.65574 D4 1.81719 -0.00100 0.00000 -0.08585 -0.08526 1.73193 D5 -3.01937 0.00134 0.00000 -0.03050 -0.03016 -3.04953 D6 0.75179 0.00013 0.00000 -0.05603 -0.05611 0.69568 D7 -1.09210 0.00133 0.00000 -0.04053 -0.04043 -1.13253 D8 -0.97976 0.00055 0.00000 -0.07742 -0.07658 -1.05634 D9 -2.29822 0.00064 0.00000 -0.01586 -0.01489 -2.31312 D10 1.47293 -0.00057 0.00000 -0.04140 -0.04084 1.43209 D11 -0.37096 0.00063 0.00000 -0.02589 -0.02516 -0.39612 D12 -0.25862 -0.00015 0.00000 -0.06278 -0.06131 -0.31993 D13 0.30984 0.00086 0.00000 0.00287 0.00295 0.31279 D14 2.80264 0.00224 0.00000 0.05445 0.05470 2.85734 D15 -1.60230 0.00041 0.00000 0.01400 0.01402 -1.58828 D16 3.10851 -0.00063 0.00000 -0.00556 -0.00565 3.10286 D17 -0.68187 0.00075 0.00000 0.04601 0.04609 -0.63578 D18 1.19637 -0.00108 0.00000 0.00556 0.00541 1.20179 D19 2.37348 -0.00016 0.00000 -0.01775 -0.01802 2.35546 D20 -1.41690 0.00122 0.00000 0.03382 0.03373 -1.38318 D21 0.46134 -0.00061 0.00000 -0.00663 -0.00695 0.45439 D22 3.01933 0.00028 0.00000 0.04017 0.04012 3.05945 D23 -1.33640 -0.00120 0.00000 0.03607 0.03587 -1.30052 D24 1.13039 0.00187 0.00000 0.02995 0.03050 1.16089 D25 -1.36028 0.00272 0.00000 0.05954 0.06034 -1.29994 D26 0.56718 0.00123 0.00000 0.05543 0.05609 0.62327 D27 3.03397 0.00430 0.00000 0.04931 0.05071 3.08468 D28 1.15084 -0.00176 0.00000 0.01242 0.01210 1.16293 D29 3.07830 -0.00324 0.00000 0.00832 0.00785 3.08615 D30 -0.73810 -0.00017 0.00000 0.00220 0.00247 -0.73563 D31 0.80073 0.00134 0.00000 0.06582 0.06578 0.86651 D32 -1.34920 0.00132 0.00000 0.08196 0.08220 -1.26700 D33 2.91877 0.00187 0.00000 0.08785 0.08764 3.00641 D34 0.76884 0.00186 0.00000 0.10400 0.10406 0.87290 D35 -1.35457 0.00199 0.00000 0.09022 0.09017 -1.26440 D36 2.77869 0.00197 0.00000 0.10636 0.10659 2.88528 D37 0.95606 -0.00056 0.00000 -0.05586 -0.05676 0.89930 D38 -1.02993 -0.00041 0.00000 0.01729 0.01729 -1.01264 D39 3.12413 -0.00057 0.00000 0.01085 0.01106 3.13519 D40 1.10387 -0.00050 0.00000 0.00898 0.00948 1.11336 D41 3.10925 0.00095 0.00000 0.01923 0.01930 3.12856 D42 0.98013 0.00079 0.00000 0.01280 0.01307 0.99320 D43 -1.04013 0.00086 0.00000 0.01093 0.01150 -1.02863 D44 1.10037 0.00011 0.00000 0.01260 0.01212 1.11249 D45 -1.02875 -0.00005 0.00000 0.00616 0.00589 -1.02286 D46 -3.04901 0.00002 0.00000 0.00429 0.00431 -3.04470 D47 -0.37520 -0.00106 0.00000 -0.02331 -0.02258 -0.39778 D48 -2.29541 -0.00063 0.00000 -0.02544 -0.02516 -2.32057 D49 1.47527 -0.00042 0.00000 -0.03334 -0.03309 1.44218 D50 1.65784 -0.00038 0.00000 -0.02561 -0.02526 1.63258 D51 -0.26237 0.00005 0.00000 -0.02773 -0.02784 -0.29021 D52 -2.77487 0.00026 0.00000 -0.03563 -0.03577 -2.81064 D53 -1.07488 -0.00211 0.00000 -0.06493 -0.06485 -1.13972 D54 -2.99509 -0.00168 0.00000 -0.06705 -0.06743 -3.06252 D55 0.77559 -0.00147 0.00000 -0.07495 -0.07535 0.70024 D56 0.46833 0.00068 0.00000 -0.01540 -0.01503 0.45330 D57 2.37263 0.00075 0.00000 -0.01472 -0.01476 2.35787 D58 -1.41937 0.00103 0.00000 0.03021 0.03033 -1.38904 D59 -1.55179 -0.00006 0.00000 -0.01970 -0.01943 -1.57122 D60 0.35251 0.00001 0.00000 -0.01903 -0.01916 0.33335 D61 2.84369 0.00030 0.00000 0.02590 0.02593 2.86962 D62 1.18403 0.00166 0.00000 0.01856 0.01932 1.20335 D63 3.08833 0.00172 0.00000 0.01924 0.01959 3.10792 D64 -0.70367 0.00201 0.00000 0.06417 0.06467 -0.63900 D65 2.39995 -0.00108 0.00000 -0.04510 -0.04639 2.35356 D66 -1.32663 -0.00139 0.00000 -0.04608 -0.04705 -1.37368 Item Value Threshold Converged? Maximum Force 0.010468 0.000450 NO RMS Force 0.002335 0.000300 NO Maximum Displacement 0.161829 0.001800 NO RMS Displacement 0.035342 0.001200 NO Predicted change in Energy=-3.335302D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.271201 0.376952 -0.325351 2 1 0 0.500232 1.427412 -0.370325 3 6 0 -0.083060 -0.167546 0.904925 4 1 0 0.118284 0.405501 1.793984 5 1 0 -0.007647 -1.229069 1.053174 6 6 0 -0.060928 -0.265187 -1.515840 7 1 0 0.197341 0.202626 -2.450411 8 1 0 -0.035112 -1.338963 -1.554354 9 6 0 -2.402770 -0.672494 -0.351976 10 1 0 -2.611078 -1.727843 -0.380664 11 6 0 -2.082269 -0.102755 0.872423 12 1 0 -2.316441 -0.657191 1.763219 13 1 0 -2.170277 0.960864 0.997041 14 6 0 -2.046028 -0.056963 -1.546508 15 1 0 -2.287508 -0.550402 -2.472295 16 1 0 -2.078236 1.015320 -1.611281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076078 0.000000 3 C 1.391244 2.123767 0.000000 4 H 2.125037 2.423720 1.076730 0.000000 5 H 2.134804 3.056334 1.074474 1.799021 0.000000 6 C 1.392809 2.119434 2.422835 3.381845 2.744402 7 H 2.133477 2.432818 3.387320 4.249977 3.790366 8 H 2.132754 3.056363 2.724439 3.778631 2.609987 9 C 2.872659 3.582927 2.686229 3.481800 2.832108 10 H 3.569419 4.431252 3.236996 4.090191 3.013722 11 C 2.683953 3.248869 2.000523 2.439268 2.367554 12 H 3.482452 4.102588 2.442215 2.656717 2.482285 13 H 2.837338 3.036277 2.374504 2.486173 3.078299 14 C 2.655006 3.173361 3.142451 4.007119 3.505306 15 H 3.466461 4.012671 4.051147 4.990263 4.252915 16 H 2.753359 2.891071 3.422162 4.097854 4.052646 6 7 8 9 10 6 C 0.000000 7 H 1.076557 0.000000 8 H 1.074777 1.798180 0.000000 9 C 2.646640 3.453961 2.737828 0.000000 10 H 3.151389 3.987203 2.857338 1.076093 0.000000 11 C 3.133050 4.041177 3.407097 1.387975 2.119145 12 H 3.999154 4.981272 4.083573 2.117011 2.414402 13 H 3.502445 4.250349 4.044472 2.131140 3.053116 14 C 1.996226 2.432516 2.384821 1.390342 2.114312 15 H 2.440044 2.596538 2.556900 2.126957 2.421980 16 H 2.391305 2.557903 3.117732 2.130702 3.053405 11 12 13 14 15 11 C 0.000000 12 H 1.075060 0.000000 13 H 1.074505 1.796244 0.000000 14 C 2.419635 3.374565 2.742453 0.000000 15 H 3.380777 4.236959 3.786022 1.076512 0.000000 16 H 2.723765 3.773763 2.610513 1.074721 1.799063 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 1.410493 0.094316 0.264719 2 1 0 1.829210 0.156012 1.254069 3 6 0 1.046825 -1.158285 -0.219321 4 1 0 1.413777 -2.030510 0.294406 5 1 0 0.931489 -1.301429 -1.277953 6 6 0 0.881411 1.257907 -0.288494 7 1 0 1.157233 2.208700 0.134459 8 1 0 0.702164 1.297533 -1.347478 9 6 0 -1.408320 -0.069211 -0.264165 10 1 0 -1.812789 -0.055965 -1.261264 11 6 0 -0.901877 -1.267492 0.219687 12 1 0 -1.173427 -2.172962 -0.292306 13 1 0 -0.779466 -1.397419 1.279260 14 6 0 -1.026376 1.147952 0.288721 15 1 0 -1.420246 2.054016 -0.138823 16 1 0 -0.860872 1.210899 1.348754 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5755423 4.0768864 2.4764713 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.9949751627 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= 1.15D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "D:\Transition states\Tut part 2\b.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997805 0.000866 0.002250 -0.066176 Ang= 7.59 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724663. 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) = -231.618669977 A.U. after 14 cycles NFock= 14 Conv=0.30D-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 0.000203185 0.000244193 -0.000831805 2 1 -0.001387223 0.000194253 0.000405369 3 6 0.001932703 -0.000723743 -0.000830771 4 1 0.000894779 -0.000749376 -0.000037139 5 1 -0.000443046 -0.000185177 -0.001139572 6 6 0.000921519 0.000552914 0.000719432 7 1 0.000822107 0.000278967 0.000580231 8 1 -0.000400579 0.000228201 0.000422579 9 6 -0.000001290 -0.002511123 -0.001365039 10 1 0.000373588 -0.000196480 0.000526194 11 6 -0.003268061 0.002395743 0.001186878 12 1 -0.000237398 0.000130206 0.001428824 13 1 0.001000408 0.000320420 -0.001171322 14 6 -0.001343604 0.000146865 -0.000262183 15 1 0.000192167 0.000009231 0.000011908 16 1 0.000740744 -0.000135095 0.000356414 ------------------------------------------------------------------- Cartesian Forces: Max 0.003268061 RMS 0.000995667 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001997348 RMS 0.000419154 Search for a saddle point. Step number 12 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06031 0.00108 0.01013 0.01104 0.01241 Eigenvalues --- 0.01365 0.01823 0.01949 0.02134 0.02356 Eigenvalues --- 0.02404 0.02615 0.02897 0.03222 0.03796 Eigenvalues --- 0.04114 0.05437 0.05570 0.05956 0.06077 Eigenvalues --- 0.06295 0.06935 0.07315 0.07675 0.08105 Eigenvalues --- 0.08683 0.09262 0.12294 0.29572 0.34241 Eigenvalues --- 0.36734 0.38788 0.39032 0.39613 0.39673 Eigenvalues --- 0.39827 0.39864 0.40172 0.40464 0.40497 Eigenvalues --- 0.41875 0.48930 Eigenvectors required to have negative eigenvalues: R12 R7 D54 R8 D51 1 -0.49245 0.42723 0.21522 0.19822 0.17408 D48 D16 R15 R2 R3 1 0.16441 0.15222 0.15116 -0.14942 0.14927 RFO step: Lambda0=4.404513431D-06 Lambda=-2.34846078D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06853633 RMS(Int)= 0.00495056 Iteration 2 RMS(Cart)= 0.00372458 RMS(Int)= 0.00187305 Iteration 3 RMS(Cart)= 0.00000900 RMS(Int)= 0.00187302 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00187302 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03349 -0.00012 0.00000 -0.00033 -0.00033 2.03317 R2 2.62907 -0.00098 0.00000 -0.01508 -0.01420 2.61487 R3 2.63203 -0.00200 0.00000 -0.02702 -0.02639 2.60563 R4 5.42854 0.00050 0.00000 0.03128 0.02896 5.45750 R5 2.03473 -0.00030 0.00000 -0.00642 -0.00611 2.02861 R6 2.03046 -0.00001 0.00000 -0.00104 -0.00104 2.02942 R7 3.78044 0.00089 0.00000 0.07229 0.06680 3.84724 R8 4.61512 0.00076 0.00000 0.02212 0.02143 4.63655 R9 5.02047 0.00018 0.00000 -0.07229 -0.06945 4.95102 R10 2.03440 -0.00019 0.00000 -0.00246 -0.00246 2.03194 R11 2.03103 -0.00025 0.00000 -0.00244 -0.00244 2.02859 R12 3.77232 0.00032 0.00000 0.08364 0.08658 3.85890 R13 2.03352 0.00011 0.00000 -0.00131 -0.00131 2.03221 R14 2.62289 0.00123 0.00000 0.01689 0.01832 2.64122 R15 2.62737 0.00006 0.00000 0.00125 0.00199 2.62936 R16 2.03157 0.00076 0.00000 0.00848 0.00904 2.04061 R17 2.03052 0.00010 0.00000 -0.00063 -0.00063 2.02989 R18 2.03431 -0.00006 0.00000 -0.00230 -0.00230 2.03201 R19 2.03093 -0.00018 0.00000 -0.00203 -0.00203 2.02889 A1 2.06373 -0.00020 0.00000 -0.00911 -0.00766 2.05607 A2 2.05454 -0.00008 0.00000 0.00883 0.01004 2.06458 A3 2.15838 -0.00012 0.00000 -0.03370 -0.03409 2.12429 A4 2.11144 0.00032 0.00000 -0.00012 -0.00338 2.10806 A5 1.18984 0.00020 0.00000 -0.01257 -0.01594 1.17390 A6 1.16112 0.00014 0.00000 0.03451 0.03509 1.19620 A7 2.06492 -0.00022 0.00000 0.00169 0.00236 2.06728 A8 2.08380 -0.00015 0.00000 -0.01495 -0.01377 2.07002 A9 1.80023 0.00003 0.00000 -0.03413 -0.03559 1.76464 A10 2.24223 0.00022 0.00000 -0.01896 -0.02861 2.21362 A11 1.98095 0.00029 0.00000 0.01392 0.01366 1.99460 A12 1.75488 0.00010 0.00000 0.01959 0.01968 1.77456 A13 1.67536 0.00003 0.00000 0.01624 0.01426 1.68963 A14 1.38739 0.00027 0.00000 0.07775 0.08133 1.46872 A15 2.07654 -0.00057 0.00000 -0.00862 -0.00855 2.06799 A16 2.07774 0.00002 0.00000 -0.00906 -0.00872 2.06902 A17 1.77437 0.00029 0.00000 0.00116 -0.00124 1.77313 A18 1.97934 0.00035 0.00000 0.01449 0.01437 1.99371 A19 1.75168 0.00036 0.00000 0.02625 0.02764 1.77932 A20 1.69869 -0.00027 0.00000 -0.02132 -0.02088 1.67781 A21 2.13971 -0.00002 0.00000 -0.00164 -0.00234 2.13737 A22 1.18847 -0.00017 0.00000 -0.01633 -0.01840 1.17007 A23 1.16733 -0.00037 0.00000 0.01078 0.01102 1.17835 A24 2.06098 0.00027 0.00000 0.00796 0.00956 2.07054 A25 2.04986 0.00042 0.00000 0.03050 0.03089 2.08075 A26 2.11406 -0.00075 0.00000 -0.03184 -0.03455 2.07951 A27 1.80472 -0.00040 0.00000 -0.04280 -0.04525 1.75948 A28 1.68306 -0.00017 0.00000 -0.01258 -0.01462 1.66844 A29 2.05890 0.00058 0.00000 0.04567 0.04679 2.10569 A30 2.08256 -0.00002 0.00000 -0.00791 -0.00910 2.07347 A31 1.97856 -0.00005 0.00000 0.01220 0.00956 1.98812 A32 1.16329 0.00030 0.00000 0.07851 0.07469 1.23798 A33 1.76785 0.00015 0.00000 0.02200 0.01963 1.78748 A34 1.76040 -0.00001 0.00000 -0.02453 -0.02357 1.73682 A35 1.70601 -0.00050 0.00000 -0.04529 -0.04481 1.66119 A36 2.06961 0.00010 0.00000 0.02615 0.02630 2.09591 A37 2.07808 -0.00005 0.00000 -0.01188 -0.01144 2.06665 A38 1.98098 0.00014 0.00000 0.01165 0.01037 1.99135 D1 -0.26126 -0.00039 0.00000 -0.10408 -0.10289 -0.36414 D2 -2.79923 -0.00034 0.00000 -0.11000 -0.11147 -2.91071 D3 1.65574 -0.00035 0.00000 -0.10187 -0.10123 1.55451 D4 1.73193 -0.00076 0.00000 -0.19669 -0.19678 1.53515 D5 -3.04953 -0.00048 0.00000 -0.10454 -0.10173 3.13193 D6 0.69568 -0.00043 0.00000 -0.11046 -0.11032 0.58536 D7 -1.13253 -0.00043 0.00000 -0.10234 -0.10007 -1.23260 D8 -1.05634 -0.00085 0.00000 -0.19715 -0.19562 -1.25196 D9 -2.31312 -0.00037 0.00000 -0.06197 -0.05895 -2.37207 D10 1.43209 -0.00033 0.00000 -0.06789 -0.06754 1.36456 D11 -0.39612 -0.00033 0.00000 -0.05976 -0.05729 -0.45341 D12 -0.31993 -0.00074 0.00000 -0.15458 -0.15284 -0.47277 D13 0.31279 0.00039 0.00000 0.02067 0.02062 0.33341 D14 2.85734 0.00013 0.00000 0.01975 0.02025 2.87759 D15 -1.58828 0.00000 0.00000 -0.00844 -0.00856 -1.59684 D16 3.10286 0.00045 0.00000 0.01763 0.01599 3.11885 D17 -0.63578 0.00019 0.00000 0.01671 0.01562 -0.62016 D18 1.20179 0.00006 0.00000 -0.01147 -0.01319 1.18860 D19 2.35546 0.00032 0.00000 -0.00733 -0.00694 2.34852 D20 -1.38318 0.00006 0.00000 -0.00826 -0.00732 -1.39049 D21 0.45439 -0.00007 0.00000 -0.03644 -0.03612 0.41827 D22 3.05945 0.00031 0.00000 0.13314 0.13298 -3.09076 D23 -1.30052 0.00055 0.00000 0.13432 0.13526 -1.16526 D24 1.16089 -0.00002 0.00000 0.09014 0.08945 1.25034 D25 -1.29994 0.00020 0.00000 0.12112 0.12216 -1.17778 D26 0.62327 0.00044 0.00000 0.12229 0.12444 0.74771 D27 3.08468 -0.00013 0.00000 0.07811 0.07863 -3.11988 D28 1.16293 0.00030 0.00000 0.09527 0.09502 1.25795 D29 3.08615 0.00054 0.00000 0.09645 0.09730 -3.09973 D30 -0.73563 -0.00002 0.00000 0.05227 0.05149 -0.68414 D31 0.86651 0.00046 0.00000 0.14946 0.14914 1.01565 D32 -1.26700 0.00065 0.00000 0.17447 0.17490 -1.09210 D33 3.00641 0.00028 0.00000 0.14642 0.14602 -3.13075 D34 0.87290 0.00047 0.00000 0.17144 0.17178 1.04468 D35 -1.26440 0.00060 0.00000 0.16902 0.16849 -1.09590 D36 2.88528 0.00079 0.00000 0.19403 0.19425 3.07953 D37 0.89930 -0.00039 0.00000 -0.11878 -0.12290 0.77640 D38 -1.01264 -0.00003 0.00000 0.07998 0.07967 -0.93297 D39 3.13519 -0.00019 0.00000 0.05276 0.05302 -3.09497 D40 1.11336 -0.00020 0.00000 0.05919 0.05863 1.17199 D41 3.12856 0.00036 0.00000 0.07935 0.07913 -3.07550 D42 0.99320 0.00020 0.00000 0.05213 0.05248 1.04569 D43 -1.02863 0.00019 0.00000 0.05856 0.05809 -0.97053 D44 1.11249 -0.00002 0.00000 0.06384 0.06363 1.17611 D45 -1.02286 -0.00018 0.00000 0.03662 0.03697 -0.98589 D46 -3.04470 -0.00019 0.00000 0.04305 0.04259 -3.00211 D47 -0.39778 0.00001 0.00000 -0.05463 -0.05107 -0.44885 D48 -2.32057 0.00038 0.00000 -0.01134 -0.00795 -2.32852 D49 1.44218 -0.00047 0.00000 -0.10085 -0.10023 1.34195 D50 1.63258 -0.00013 0.00000 -0.06446 -0.06299 1.56960 D51 -0.29021 0.00024 0.00000 -0.02116 -0.01986 -0.31007 D52 -2.81064 -0.00061 0.00000 -0.11068 -0.11215 -2.92279 D53 -1.13972 -0.00007 0.00000 -0.09129 -0.08782 -1.22754 D54 -3.06252 0.00030 0.00000 -0.04799 -0.04469 -3.10721 D55 0.70024 -0.00055 0.00000 -0.13751 -0.13698 0.56326 D56 0.45330 -0.00036 0.00000 -0.03450 -0.03451 0.41880 D57 2.35787 -0.00023 0.00000 -0.03944 -0.03926 2.31861 D58 -1.38904 0.00016 0.00000 0.01024 0.01095 -1.37809 D59 -1.57122 -0.00010 0.00000 -0.02984 -0.02981 -1.60103 D60 0.33335 0.00002 0.00000 -0.03478 -0.03456 0.29879 D61 2.86962 0.00041 0.00000 0.01490 0.01565 2.88527 D62 1.20335 -0.00019 0.00000 -0.00765 -0.00927 1.19408 D63 3.10792 -0.00006 0.00000 -0.01259 -0.01402 3.09390 D64 -0.63900 0.00033 0.00000 0.03708 0.03619 -0.60281 D65 2.35356 -0.00071 0.00000 -0.09617 -0.10186 2.25170 D66 -1.37368 0.00009 0.00000 -0.01965 -0.02105 -1.39472 Item Value Threshold Converged? Maximum Force 0.001997 0.000450 NO RMS Force 0.000419 0.000300 NO Maximum Displacement 0.308903 0.001800 NO RMS Displacement 0.068959 0.001200 NO Predicted change in Energy=-1.905808D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.257066 0.383963 -0.307758 2 1 0 0.436307 1.444741 -0.293757 3 6 0 -0.080824 -0.229342 0.885725 4 1 0 0.172227 0.265149 1.804329 5 1 0 -0.052213 -1.301565 0.938928 6 6 0 -0.034766 -0.213615 -1.515623 7 1 0 0.225297 0.305411 -2.420694 8 1 0 0.027919 -1.282862 -1.587370 9 6 0 -2.418290 -0.703446 -0.329660 10 1 0 -2.611885 -1.760788 -0.297551 11 6 0 -2.108004 -0.042854 0.862324 12 1 0 -2.335398 -0.493727 1.816823 13 1 0 -2.114513 1.031216 0.875573 14 6 0 -2.074141 -0.112467 -1.541388 15 1 0 -2.265928 -0.627108 -2.465846 16 1 0 -2.117148 0.957556 -1.618295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075906 0.000000 3 C 1.383732 2.112145 0.000000 4 H 2.117126 2.421391 1.073495 0.000000 5 H 2.119170 3.049649 1.073923 1.803853 0.000000 6 C 1.378842 2.113057 2.401841 3.360676 2.684914 7 H 2.114634 2.422077 3.363342 4.225547 3.734494 8 H 2.113817 3.046315 2.690340 3.731057 2.527638 9 C 2.887986 3.572775 2.676878 3.493259 2.750524 10 H 3.582030 4.423449 3.186179 4.034055 2.879529 11 C 2.672979 3.165909 2.035873 2.486300 2.411741 12 H 3.464830 3.986797 2.453557 2.619968 2.576089 13 H 2.728295 2.836374 2.392697 2.584303 3.114315 14 C 2.683806 3.206841 3.142904 4.047541 3.413813 15 H 3.470606 4.038886 4.020687 4.997511 4.116785 16 H 2.771896 2.917513 3.438816 4.175526 3.988355 6 7 8 9 10 6 C 0.000000 7 H 1.075255 0.000000 8 H 1.073484 1.804438 0.000000 9 C 2.706959 3.518347 2.810960 0.000000 10 H 3.243298 4.102013 2.976678 1.075398 0.000000 11 C 3.159447 4.042745 3.478619 1.397671 2.133191 12 H 4.059133 5.015209 4.218593 2.158296 2.480416 13 H 3.404815 4.106930 4.001382 2.133991 3.069020 14 C 2.042044 2.497041 2.406366 1.391395 2.133837 15 H 2.460078 2.660419 2.542335 2.142973 2.471117 16 H 2.391338 2.560505 3.101893 2.123722 3.062438 11 12 13 14 15 11 C 0.000000 12 H 1.079843 0.000000 13 H 1.074172 1.805600 0.000000 14 C 2.404959 3.389866 2.674199 0.000000 15 H 3.382752 4.285308 3.733369 1.075295 0.000000 16 H 2.674767 3.735490 2.494957 1.073645 1.803230 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 1.404553 -0.084351 0.279248 2 1 0 1.775631 -0.129794 1.288113 3 6 0 0.905704 -1.248522 -0.278039 4 1 0 1.203870 -2.187830 0.147624 5 1 0 0.733545 -1.278624 -1.337645 6 6 0 1.062366 1.147841 -0.236326 7 1 0 1.454373 2.029305 0.238570 8 1 0 0.929857 1.241060 -1.297513 9 6 0 -1.421739 0.073771 -0.293059 10 1 0 -1.808360 0.073678 -1.296556 11 6 0 -1.049090 -1.144752 0.281239 12 1 0 -1.398681 -2.078492 -0.133461 13 1 0 -0.857893 -1.181992 1.337602 14 6 0 -0.920041 1.256411 0.241395 15 1 0 -1.161511 2.199464 -0.215336 16 1 0 -0.761349 1.310840 1.301852 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6110399 3.9929194 2.4684490 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6023178560 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.09D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "D:\Transition states\Tut part 2\b.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998338 -0.000702 0.002511 0.057570 Ang= -6.61 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724663. 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) = -231.618505013 A.U. after 13 cycles NFock= 13 Conv=0.80D-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 0.001454970 0.005379736 0.002280598 2 1 0.001348986 0.000113396 -0.000274216 3 6 -0.001055763 -0.001737793 0.002449694 4 1 -0.001867344 0.000295671 0.002618372 5 1 0.000159844 -0.000092878 0.000995640 6 6 0.000994912 -0.003388468 -0.004451740 7 1 -0.002321018 -0.000401088 -0.001569288 8 1 -0.000643094 -0.000534878 -0.001006442 9 6 0.002388058 0.007511827 0.003197685 10 1 0.000003219 0.000354206 -0.000337556 11 6 0.004910252 -0.005400227 -0.001572420 12 1 -0.001455700 0.000167761 -0.004108589 13 1 -0.002284177 -0.000348139 0.000093355 14 6 0.000545233 -0.001465508 0.001871128 15 1 -0.001317609 -0.000536442 0.000532846 16 1 -0.000860769 0.000082825 -0.000719066 ------------------------------------------------------------------- Cartesian Forces: Max 0.007511827 RMS 0.002345234 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007710616 RMS 0.001364574 Search for a saddle point. Step number 13 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06121 0.00220 0.00921 0.00997 0.01224 Eigenvalues --- 0.01341 0.01664 0.01887 0.02173 0.02402 Eigenvalues --- 0.02567 0.02629 0.02893 0.03223 0.03862 Eigenvalues --- 0.04127 0.05571 0.05649 0.05997 0.06167 Eigenvalues --- 0.06494 0.07086 0.07370 0.07854 0.08065 Eigenvalues --- 0.08643 0.09354 0.12594 0.29676 0.34786 Eigenvalues --- 0.36886 0.38817 0.39032 0.39616 0.39678 Eigenvalues --- 0.39829 0.39870 0.40173 0.40466 0.40522 Eigenvalues --- 0.42427 0.49089 Eigenvectors required to have negative eigenvalues: R12 R7 D54 R8 D51 1 -0.48654 0.42738 0.21367 0.20782 0.17504 D48 R15 D16 R2 R3 1 0.16840 0.15383 0.15219 -0.14681 0.14657 RFO step: Lambda0=1.200732360D-05 Lambda=-1.64652079D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01920744 RMS(Int)= 0.00053918 Iteration 2 RMS(Cart)= 0.00048748 RMS(Int)= 0.00021520 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00021520 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03317 0.00033 0.00000 0.00012 0.00012 2.03329 R2 2.61487 0.00512 0.00000 0.01096 0.01107 2.62595 R3 2.60563 0.00771 0.00000 0.02575 0.02593 2.63157 R4 5.45750 -0.00056 0.00000 -0.00954 -0.00971 5.44779 R5 2.02861 0.00197 0.00000 0.00763 0.00768 2.03629 R6 2.02942 0.00015 0.00000 0.00140 0.00140 2.03082 R7 3.84724 -0.00076 0.00000 -0.03226 -0.03268 3.81456 R8 4.63655 -0.00092 0.00000 0.00149 0.00155 4.63810 R9 4.95102 -0.00018 0.00000 0.00607 0.00626 4.95728 R10 2.03194 0.00057 0.00000 0.00201 0.00201 2.03395 R11 2.02859 0.00056 0.00000 0.00207 0.00207 2.03066 R12 3.85890 0.00009 0.00000 -0.05179 -0.05163 3.80727 R13 2.03221 -0.00036 0.00000 0.00077 0.00077 2.03298 R14 2.64122 -0.00556 0.00000 -0.01927 -0.01931 2.62190 R15 2.62936 -0.00259 0.00000 -0.00270 -0.00271 2.62664 R16 2.04061 -0.00261 0.00000 -0.00803 -0.00806 2.03255 R17 2.02989 -0.00033 0.00000 -0.00040 -0.00040 2.02949 R18 2.03201 0.00003 0.00000 0.00109 0.00109 2.03310 R19 2.02889 0.00017 0.00000 0.00059 0.00059 2.02949 A1 2.05607 0.00118 0.00000 0.00223 0.00230 2.05837 A2 2.06458 0.00085 0.00000 0.00040 0.00048 2.06506 A3 2.12429 0.00004 0.00000 0.01004 0.01007 2.13436 A4 2.10806 -0.00226 0.00000 -0.00490 -0.00512 2.10294 A5 1.17390 -0.00113 0.00000 -0.00214 -0.00240 1.17150 A6 1.19620 -0.00070 0.00000 -0.01220 -0.01213 1.18407 A7 2.06728 0.00144 0.00000 0.01532 0.01541 2.08269 A8 2.07002 0.00008 0.00000 0.00025 0.00030 2.07032 A9 1.76464 -0.00046 0.00000 0.00942 0.00941 1.77405 A10 2.21362 -0.00101 0.00000 0.00668 0.00583 2.21944 A11 1.99460 -0.00089 0.00000 -0.01500 -0.01504 1.97957 A12 1.77456 -0.00056 0.00000 -0.01504 -0.01519 1.75937 A13 1.68963 -0.00015 0.00000 0.00337 0.00322 1.69285 A14 1.46872 -0.00045 0.00000 -0.01597 -0.01558 1.45313 A15 2.06799 0.00175 0.00000 0.01403 0.01407 2.08206 A16 2.06902 0.00013 0.00000 0.00351 0.00353 2.07256 A17 1.77313 -0.00115 0.00000 0.01055 0.01043 1.78356 A18 1.99371 -0.00078 0.00000 -0.01417 -0.01427 1.97944 A19 1.77932 -0.00076 0.00000 -0.01776 -0.01774 1.76158 A20 1.67781 -0.00006 0.00000 -0.00011 -0.00015 1.67767 A21 2.13737 -0.00009 0.00000 0.00035 0.00025 2.13762 A22 1.17007 0.00110 0.00000 0.00313 0.00309 1.17316 A23 1.17835 0.00143 0.00000 0.00060 0.00073 1.17908 A24 2.07054 -0.00125 0.00000 -0.01118 -0.01107 2.05947 A25 2.08075 -0.00145 0.00000 -0.01550 -0.01543 2.06532 A26 2.07951 0.00303 0.00000 0.02224 0.02195 2.10146 A27 1.75948 0.00073 0.00000 0.01401 0.01396 1.77343 A28 1.66844 0.00087 0.00000 0.02434 0.02415 1.69259 A29 2.10569 -0.00175 0.00000 -0.03308 -0.03347 2.07222 A30 2.07347 -0.00009 0.00000 0.00109 0.00039 2.07385 A31 1.98812 0.00071 0.00000 0.00297 0.00213 1.99025 A32 1.23798 -0.00001 0.00000 -0.02655 -0.02705 1.21093 A33 1.78748 0.00015 0.00000 0.00501 0.00486 1.79234 A34 1.73682 0.00006 0.00000 0.03080 0.03124 1.76807 A35 1.66119 0.00084 0.00000 0.01622 0.01610 1.67729 A36 2.09591 -0.00077 0.00000 -0.03208 -0.03239 2.06352 A37 2.06665 0.00021 0.00000 0.00820 0.00790 2.07455 A38 1.99135 0.00004 0.00000 -0.00267 -0.00342 1.98793 D1 -0.36414 0.00065 0.00000 0.02804 0.02809 -0.33605 D2 -2.91071 -0.00019 0.00000 0.03204 0.03192 -2.87878 D3 1.55451 0.00025 0.00000 0.02219 0.02219 1.57670 D4 1.53515 0.00118 0.00000 0.05010 0.05005 1.58520 D5 3.13193 0.00118 0.00000 0.03504 0.03518 -3.11608 D6 0.58536 0.00035 0.00000 0.03905 0.03902 0.62438 D7 -1.23260 0.00079 0.00000 0.02919 0.02928 -1.20332 D8 -1.25196 0.00172 0.00000 0.05710 0.05714 -1.19482 D9 -2.37207 0.00129 0.00000 0.01779 0.01792 -2.35415 D10 1.36456 0.00046 0.00000 0.02180 0.02175 1.38631 D11 -0.45341 0.00089 0.00000 0.01194 0.01202 -0.44139 D12 -0.47277 0.00182 0.00000 0.03985 0.03988 -0.43289 D13 0.33341 -0.00092 0.00000 -0.01509 -0.01510 0.31831 D14 2.87759 0.00075 0.00000 -0.01390 -0.01391 2.86367 D15 -1.59684 0.00002 0.00000 -0.00639 -0.00644 -1.60327 D16 3.11885 -0.00139 0.00000 -0.02177 -0.02186 3.09698 D17 -0.62016 0.00028 0.00000 -0.02058 -0.02068 -0.64084 D18 1.18860 -0.00046 0.00000 -0.01307 -0.01320 1.17539 D19 2.34852 -0.00131 0.00000 -0.00861 -0.00852 2.34000 D20 -1.39049 0.00037 0.00000 -0.00742 -0.00733 -1.39783 D21 0.41827 -0.00037 0.00000 0.00009 0.00014 0.41841 D22 -3.09076 -0.00020 0.00000 -0.01409 -0.01407 -3.10483 D23 -1.16526 -0.00111 0.00000 -0.02600 -0.02585 -1.19111 D24 1.25034 0.00078 0.00000 0.00428 0.00414 1.25448 D25 -1.17778 0.00064 0.00000 -0.01477 -0.01480 -1.19258 D26 0.74771 -0.00028 0.00000 -0.02668 -0.02658 0.72113 D27 -3.11988 0.00162 0.00000 0.00360 0.00342 -3.11646 D28 1.25795 -0.00084 0.00000 -0.00646 -0.00643 1.25152 D29 -3.09973 -0.00175 0.00000 -0.01837 -0.01822 -3.11795 D30 -0.68414 0.00014 0.00000 0.01191 0.01178 -0.67236 D31 1.01565 -0.00026 0.00000 -0.02771 -0.02773 0.98792 D32 -1.09210 -0.00058 0.00000 -0.03886 -0.03879 -1.13089 D33 -3.13075 0.00092 0.00000 -0.01310 -0.01317 3.13926 D34 1.04468 0.00061 0.00000 -0.02425 -0.02423 1.02045 D35 -1.09590 -0.00019 0.00000 -0.03141 -0.03151 -1.12742 D36 3.07953 -0.00050 0.00000 -0.04256 -0.04257 3.03695 D37 0.77640 0.00031 0.00000 0.02486 0.02456 0.80096 D38 -0.93297 0.00025 0.00000 0.00568 0.00564 -0.92734 D39 -3.09497 0.00101 0.00000 0.02701 0.02701 -3.06796 D40 1.17199 0.00077 0.00000 0.02049 0.02032 1.19231 D41 -3.07550 -0.00092 0.00000 -0.00691 -0.00684 -3.08234 D42 1.04569 -0.00016 0.00000 0.01442 0.01453 1.06022 D43 -0.97053 -0.00041 0.00000 0.00790 0.00784 -0.96270 D44 1.17611 0.00008 0.00000 0.01195 0.01194 1.18805 D45 -0.98589 0.00084 0.00000 0.03328 0.03331 -0.95258 D46 -3.00211 0.00060 0.00000 0.02676 0.02662 -2.97549 D47 -0.44885 -0.00073 0.00000 0.00695 0.00712 -0.44173 D48 -2.32852 -0.00147 0.00000 -0.01553 -0.01510 -2.34362 D49 1.34195 0.00071 0.00000 0.04461 0.04458 1.38653 D50 1.56960 -0.00013 0.00000 0.01093 0.01094 1.58054 D51 -0.31007 -0.00087 0.00000 -0.01155 -0.01128 -0.32136 D52 -2.92279 0.00132 0.00000 0.04860 0.04839 -2.87439 D53 -1.22754 -0.00088 0.00000 0.02812 0.02834 -1.19920 D54 -3.10721 -0.00162 0.00000 0.00565 0.00612 -3.10109 D55 0.56326 0.00057 0.00000 0.06579 0.06580 0.62906 D56 0.41880 0.00112 0.00000 0.00223 0.00222 0.42102 D57 2.31861 0.00096 0.00000 0.02985 0.02967 2.34828 D58 -1.37809 -0.00005 0.00000 -0.02297 -0.02288 -1.40097 D59 -1.60103 0.00034 0.00000 -0.00138 -0.00135 -1.60238 D60 0.29879 0.00018 0.00000 0.02624 0.02609 0.32488 D61 2.88527 -0.00083 0.00000 -0.02657 -0.02645 2.85882 D62 1.19408 0.00114 0.00000 -0.01775 -0.01791 1.17617 D63 3.09390 0.00098 0.00000 0.00987 0.00953 3.10342 D64 -0.60281 -0.00002 0.00000 -0.04295 -0.04301 -0.64582 D65 2.25170 0.00129 0.00000 0.03409 0.03359 2.28529 D66 -1.39472 -0.00098 0.00000 -0.02318 -0.02319 -1.41791 Item Value Threshold Converged? Maximum Force 0.007711 0.000450 NO RMS Force 0.001365 0.000300 NO Maximum Displacement 0.081992 0.001800 NO RMS Displacement 0.019215 0.001200 NO Predicted change in Energy=-8.663220D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.270080 0.387862 -0.305871 2 1 0 0.466543 1.445712 -0.297611 3 6 0 -0.080380 -0.218577 0.894285 4 1 0 0.150117 0.276816 1.823043 5 1 0 -0.040171 -1.290447 0.960440 6 6 0 -0.043189 -0.216392 -1.520768 7 1 0 0.200310 0.289732 -2.438923 8 1 0 0.013320 -1.286891 -1.595331 9 6 0 -2.407132 -0.681135 -0.330144 10 1 0 -2.607458 -1.737827 -0.305062 11 6 0 -2.091638 -0.049472 0.864211 12 1 0 -2.343470 -0.537115 1.789225 13 1 0 -2.133119 1.022729 0.909579 14 6 0 -2.054691 -0.105162 -1.545064 15 1 0 -2.284669 -0.642088 -2.448567 16 1 0 -2.108748 0.962515 -1.647683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075971 0.000000 3 C 1.389592 2.118867 0.000000 4 H 2.135181 2.442051 1.077559 0.000000 5 H 2.125211 3.053853 1.074662 1.799057 0.000000 6 C 1.392565 2.125685 2.415341 3.385513 2.703701 7 H 2.136448 2.447936 3.383407 4.262281 3.756390 8 H 2.129186 3.058858 2.710768 3.761539 2.556333 9 C 2.882847 3.575269 2.669637 3.477557 2.763941 10 H 3.577538 4.425434 3.183187 4.023908 2.896999 11 C 2.671716 3.182718 2.018579 2.459936 2.399541 12 H 3.475005 4.022768 2.454376 2.623281 2.561168 13 H 2.766901 2.897320 2.398919 2.569818 3.119904 14 C 2.680155 3.212160 3.140253 4.043665 3.426476 15 H 3.489798 4.068746 4.026527 5.001922 4.132732 16 H 2.790969 2.947592 3.459892 4.197450 4.019596 6 7 8 9 10 6 C 0.000000 7 H 1.076319 0.000000 8 H 1.074579 1.797875 0.000000 9 C 2.687340 3.491173 2.797539 0.000000 10 H 3.219966 4.067914 2.955777 1.075805 0.000000 11 C 3.148354 4.034697 3.465747 1.387451 2.117502 12 H 4.043540 5.003172 4.191879 2.125211 2.428464 13 H 3.436541 4.146642 4.026924 2.124888 3.053035 14 C 2.014722 2.457632 2.382369 1.389960 2.123382 15 H 2.462978 2.653960 2.534668 2.122319 2.428879 16 H 2.381693 2.531886 3.092853 2.127564 3.056663 11 12 13 14 15 11 C 0.000000 12 H 1.075578 0.000000 13 H 1.073961 1.803091 0.000000 14 C 2.410201 3.374531 2.702510 0.000000 15 H 3.370898 4.239500 3.751230 1.075871 0.000000 16 H 2.708139 3.757169 2.558087 1.073958 1.801975 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 1.413873 -0.043932 0.276968 2 1 0 1.803339 -0.072025 1.279585 3 6 0 0.938342 -1.229463 -0.270163 4 1 0 1.242516 -2.169056 0.160856 5 1 0 0.777643 -1.278522 -1.331609 6 6 0 1.012566 1.184569 -0.241660 7 1 0 1.360018 2.091153 0.222931 8 1 0 0.870309 1.275969 -1.302853 9 6 0 -1.414657 0.031623 -0.274864 10 1 0 -1.808217 0.026410 -1.276084 11 6 0 -1.005754 -1.176818 0.270561 12 1 0 -1.358065 -2.090458 -0.174417 13 1 0 -0.847965 -1.239246 1.331032 14 6 0 -0.942613 1.232389 0.242171 15 1 0 -1.254385 2.147409 -0.230096 16 1 0 -0.795736 1.318149 1.302576 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5918727 4.0339718 2.4711151 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7491783698 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= 1.13D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "D:\Transition states\Tut part 2\b.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999889 0.000284 -0.001069 -0.014865 Ang= 1.71 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724663. 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) = -231.619189452 A.U. after 13 cycles NFock= 13 Conv=0.76D-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 -0.001021250 0.000180551 -0.000929945 2 1 0.000224173 -0.000060892 -0.000520164 3 6 0.001927873 -0.000330333 0.000272635 4 1 -0.000625554 0.000417961 -0.001385394 5 1 -0.000823205 0.000091814 -0.000033563 6 6 -0.000511719 -0.001463868 0.001696321 7 1 -0.000094737 0.000675135 0.000670656 8 1 0.000284394 -0.000005986 0.000460986 9 6 0.001582930 -0.000316974 -0.000192928 10 1 -0.000156242 -0.000022681 -0.000464367 11 6 -0.000859284 -0.000651522 0.001057724 12 1 0.000050669 0.000375396 0.000695676 13 1 0.000613012 0.000129941 0.000433100 14 6 -0.001245498 0.000153005 -0.000743509 15 1 0.000961381 0.000591536 -0.000993389 16 1 -0.000306944 0.000236917 -0.000023839 ------------------------------------------------------------------- Cartesian Forces: Max 0.001927873 RMS 0.000746387 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001706139 RMS 0.000392727 Search for a saddle point. Step number 14 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06095 0.00184 0.00679 0.00992 0.01255 Eigenvalues --- 0.01345 0.01733 0.01889 0.02253 0.02395 Eigenvalues --- 0.02645 0.02871 0.02950 0.03238 0.03846 Eigenvalues --- 0.04117 0.05529 0.05607 0.05994 0.06230 Eigenvalues --- 0.06688 0.07177 0.07340 0.07892 0.08205 Eigenvalues --- 0.08661 0.09325 0.12686 0.29706 0.34829 Eigenvalues --- 0.36941 0.38827 0.39032 0.39616 0.39680 Eigenvalues --- 0.39830 0.39870 0.40176 0.40466 0.40519 Eigenvalues --- 0.42795 0.49060 Eigenvectors required to have negative eigenvalues: R12 R7 R8 D54 D51 1 -0.48237 0.43574 0.21830 0.20696 0.17133 D48 R15 D16 R2 R3 1 0.16469 0.15340 0.15127 -0.14813 0.14782 RFO step: Lambda0=2.460696889D-10 Lambda=-2.68817191D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01843291 RMS(Int)= 0.00025802 Iteration 2 RMS(Cart)= 0.00022374 RMS(Int)= 0.00010781 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00010781 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03329 -0.00002 0.00000 -0.00034 -0.00034 2.03295 R2 2.62595 -0.00073 0.00000 -0.00167 -0.00164 2.62430 R3 2.63157 -0.00171 0.00000 -0.00690 -0.00674 2.62483 R4 5.44779 -0.00037 0.00000 -0.00480 -0.00500 5.44279 R5 2.03629 -0.00098 0.00000 -0.00284 -0.00282 2.03348 R6 2.03082 -0.00012 0.00000 -0.00093 -0.00093 2.02989 R7 3.81456 0.00005 0.00000 0.01375 0.01363 3.82819 R8 4.63810 0.00031 0.00000 0.01294 0.01290 4.65100 R9 4.95728 -0.00028 0.00000 0.02041 0.02053 4.97781 R10 2.03395 -0.00028 0.00000 -0.00076 -0.00076 2.03319 R11 2.03066 -0.00001 0.00000 -0.00062 -0.00062 2.03004 R12 3.80727 -0.00031 0.00000 0.02204 0.02208 3.82935 R13 2.03298 0.00004 0.00000 -0.00001 -0.00001 2.03297 R14 2.62190 0.00131 0.00000 0.00272 0.00275 2.62465 R15 2.62664 0.00099 0.00000 -0.00196 -0.00182 2.62483 R16 2.03255 0.00023 0.00000 0.00085 0.00086 2.03341 R17 2.02949 0.00012 0.00000 0.00029 0.00029 2.02978 R18 2.03310 0.00033 0.00000 -0.00008 -0.00008 2.03302 R19 2.02949 0.00025 0.00000 0.00026 0.00026 2.02975 A1 2.05837 0.00006 0.00000 0.00479 0.00481 2.06318 A2 2.06506 0.00004 0.00000 -0.00260 -0.00248 2.06258 A3 2.13436 0.00021 0.00000 0.00019 0.00010 2.13445 A4 2.10294 -0.00005 0.00000 0.00114 0.00092 2.10386 A5 1.17150 0.00020 0.00000 0.01001 0.00994 1.18144 A6 1.18407 -0.00027 0.00000 -0.00293 -0.00302 1.18105 A7 2.08269 -0.00041 0.00000 -0.00368 -0.00367 2.07901 A8 2.07032 0.00013 0.00000 0.00315 0.00318 2.07351 A9 1.77405 0.00022 0.00000 0.00227 0.00216 1.77621 A10 2.21944 0.00024 0.00000 0.00093 0.00067 2.22011 A11 1.97957 0.00043 0.00000 0.00801 0.00795 1.98752 A12 1.75937 -0.00013 0.00000 -0.00687 -0.00684 1.75253 A13 1.69285 -0.00035 0.00000 -0.00854 -0.00857 1.68428 A14 1.45313 -0.00023 0.00000 -0.01673 -0.01666 1.43647 A15 2.08206 -0.00080 0.00000 0.00065 0.00054 2.08260 A16 2.07256 0.00007 0.00000 0.00179 0.00182 2.07438 A17 1.78356 0.00081 0.00000 -0.01041 -0.01068 1.77288 A18 1.97944 0.00051 0.00000 0.00724 0.00721 1.98664 A19 1.76158 -0.00045 0.00000 -0.01035 -0.01016 1.75141 A20 1.67767 0.00007 0.00000 0.00449 0.00449 1.68216 A21 2.13762 -0.00014 0.00000 0.00184 0.00176 2.13938 A22 1.17316 0.00007 0.00000 0.00730 0.00725 1.18041 A23 1.17908 0.00014 0.00000 -0.00053 -0.00064 1.17844 A24 2.05947 -0.00002 0.00000 0.00472 0.00472 2.06419 A25 2.06532 -0.00004 0.00000 -0.00224 -0.00211 2.06321 A26 2.10146 0.00009 0.00000 0.00126 0.00103 2.10250 A27 1.77343 -0.00041 0.00000 0.00417 0.00402 1.77745 A28 1.69259 -0.00015 0.00000 -0.01297 -0.01301 1.67958 A29 2.07222 0.00065 0.00000 0.00483 0.00491 2.07713 A30 2.07385 0.00001 0.00000 0.00133 0.00138 2.07523 A31 1.99025 -0.00041 0.00000 -0.00159 -0.00170 1.98855 A32 1.21093 -0.00025 0.00000 -0.00948 -0.00955 1.20138 A33 1.79234 -0.00085 0.00000 -0.01580 -0.01596 1.77638 A34 1.76807 -0.00014 0.00000 -0.01116 -0.01082 1.75724 A35 1.67729 0.00035 0.00000 0.00138 0.00130 1.67859 A36 2.06352 0.00089 0.00000 0.01318 0.01301 2.07653 A37 2.07455 -0.00009 0.00000 0.00084 0.00078 2.07532 A38 1.98793 -0.00044 0.00000 0.00083 0.00072 1.98865 D1 -0.33605 0.00028 0.00000 0.02267 0.02275 -0.31331 D2 -2.87878 -0.00014 0.00000 0.00658 0.00654 -2.87224 D3 1.57670 0.00010 0.00000 0.01426 0.01432 1.59102 D4 1.58520 -0.00009 0.00000 0.02749 0.02747 1.61268 D5 -3.11608 0.00012 0.00000 0.01301 0.01314 -3.10294 D6 0.62438 -0.00030 0.00000 -0.00308 -0.00307 0.62131 D7 -1.20332 -0.00006 0.00000 0.00460 0.00470 -1.19861 D8 -1.19482 -0.00025 0.00000 0.01783 0.01786 -1.17696 D9 -2.35415 -0.00002 0.00000 0.01962 0.01973 -2.33442 D10 1.38631 -0.00044 0.00000 0.00353 0.00352 1.38983 D11 -0.44139 -0.00020 0.00000 0.01121 0.01129 -0.43009 D12 -0.43289 -0.00039 0.00000 0.02444 0.02445 -0.40844 D13 0.31831 -0.00006 0.00000 -0.00416 -0.00414 0.31417 D14 2.86367 -0.00030 0.00000 0.01573 0.01581 2.87949 D15 -1.60327 0.00030 0.00000 0.01530 0.01521 -1.58806 D16 3.09698 0.00011 0.00000 0.00704 0.00694 3.10393 D17 -0.64084 -0.00014 0.00000 0.02692 0.02690 -0.61395 D18 1.17539 0.00047 0.00000 0.02649 0.02630 1.20169 D19 2.34000 0.00006 0.00000 -0.00462 -0.00475 2.33525 D20 -1.39783 -0.00018 0.00000 0.01526 0.01520 -1.38262 D21 0.41841 0.00042 0.00000 0.01483 0.01460 0.43302 D22 -3.10483 -0.00029 0.00000 -0.04176 -0.04176 3.13659 D23 -1.19111 -0.00026 0.00000 -0.03264 -0.03262 -1.22374 D24 1.25448 -0.00034 0.00000 -0.03841 -0.03852 1.21596 D25 -1.19258 -0.00016 0.00000 -0.03083 -0.03082 -1.22340 D26 0.72113 -0.00012 0.00000 -0.02171 -0.02168 0.69946 D27 -3.11646 -0.00021 0.00000 -0.02747 -0.02757 3.13915 D28 1.25152 -0.00015 0.00000 -0.03708 -0.03719 1.21433 D29 -3.11795 -0.00012 0.00000 -0.02795 -0.02805 3.13719 D30 -0.67236 -0.00021 0.00000 -0.03372 -0.03395 -0.70631 D31 0.98792 -0.00022 0.00000 -0.03119 -0.03117 0.95675 D32 -1.13089 -0.00008 0.00000 -0.02962 -0.02959 -1.16048 D33 3.13926 -0.00063 0.00000 -0.03691 -0.03690 3.10236 D34 1.02045 -0.00049 0.00000 -0.03534 -0.03532 0.98513 D35 -1.12742 -0.00030 0.00000 -0.03243 -0.03240 -1.15982 D36 3.03695 -0.00016 0.00000 -0.03086 -0.03083 3.00613 D37 0.80096 0.00008 0.00000 0.02533 0.02528 0.82625 D38 -0.92734 -0.00027 0.00000 -0.03796 -0.03785 -0.96519 D39 -3.06796 -0.00086 0.00000 -0.04193 -0.04195 -3.10991 D40 1.19231 -0.00047 0.00000 -0.04077 -0.04074 1.15157 D41 -3.08234 0.00048 0.00000 -0.03077 -0.03075 -3.11309 D42 1.06022 -0.00011 0.00000 -0.03474 -0.03485 1.02537 D43 -0.96270 0.00028 0.00000 -0.03358 -0.03363 -0.99633 D44 1.18805 0.00003 0.00000 -0.03731 -0.03726 1.15078 D45 -0.95258 -0.00056 0.00000 -0.04129 -0.04136 -0.99394 D46 -2.97549 -0.00017 0.00000 -0.04012 -0.04015 -3.01564 D47 -0.44173 0.00020 0.00000 0.01128 0.01138 -0.43035 D48 -2.34362 0.00011 0.00000 0.00658 0.00666 -2.33696 D49 1.38653 -0.00022 0.00000 -0.00116 -0.00119 1.38534 D50 1.58054 0.00008 0.00000 0.01524 0.01530 1.59584 D51 -0.32136 -0.00002 0.00000 0.01055 0.01058 -0.31078 D52 -2.87439 -0.00035 0.00000 0.00280 0.00273 -2.87166 D53 -1.19920 0.00000 0.00000 0.00426 0.00437 -1.19483 D54 -3.10109 -0.00010 0.00000 -0.00044 -0.00035 -3.10144 D55 0.62906 -0.00043 0.00000 -0.00818 -0.00820 0.62086 D56 0.42102 -0.00027 0.00000 0.01307 0.01283 0.43385 D57 2.34828 -0.00061 0.00000 -0.00509 -0.00528 2.34300 D58 -1.40097 -0.00012 0.00000 0.02101 0.02094 -1.38003 D59 -1.60238 -0.00017 0.00000 0.01072 0.01063 -1.59174 D60 0.32488 -0.00052 0.00000 -0.00744 -0.00748 0.31740 D61 2.85882 -0.00003 0.00000 0.01865 0.01874 2.87756 D62 1.17617 -0.00010 0.00000 0.02316 0.02294 1.19911 D63 3.10342 -0.00044 0.00000 0.00499 0.00483 3.10826 D64 -0.64582 0.00005 0.00000 0.03109 0.03105 -0.61477 D65 2.28529 -0.00030 0.00000 0.01418 0.01391 2.29920 D66 -1.41791 0.00013 0.00000 0.02238 0.02224 -1.39567 Item Value Threshold Converged? Maximum Force 0.001706 0.000450 NO RMS Force 0.000393 0.000300 NO Maximum Displacement 0.075173 0.001800 NO RMS Displacement 0.018455 0.001200 NO Predicted change in Energy=-1.402052D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.267618 0.387233 -0.313056 2 1 0 0.463011 1.445077 -0.323918 3 6 0 -0.074197 -0.204846 0.895726 4 1 0 0.143157 0.314129 1.812976 5 1 0 -0.026724 -1.274674 0.979714 6 6 0 -0.040372 -0.235238 -1.515967 7 1 0 0.202180 0.257183 -2.441327 8 1 0 0.002154 -1.307251 -1.570714 9 6 0 -2.405777 -0.684172 -0.337776 10 1 0 -2.606319 -1.741099 -0.331534 11 6 0 -2.095049 -0.066461 0.866776 12 1 0 -2.339380 -0.566267 1.787833 13 1 0 -2.139440 1.005025 0.927336 14 6 0 -2.061242 -0.088288 -1.544232 15 1 0 -2.285751 -0.602308 -2.462268 16 1 0 -2.098163 0.982220 -1.623809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075793 0.000000 3 C 1.388722 2.120936 0.000000 4 H 2.130926 2.438784 1.076069 0.000000 5 H 2.125988 3.055543 1.074169 1.802076 0.000000 6 C 1.389001 2.120809 2.412122 3.378957 2.703523 7 H 2.133245 2.441833 3.380205 4.255094 3.755330 8 H 2.126841 3.056501 2.702676 3.754746 2.550800 9 C 2.880201 3.572651 2.680960 3.481293 2.782870 10 H 3.576263 4.424089 3.205914 4.047531 2.931081 11 C 2.679559 3.200964 2.025791 2.459616 2.398020 12 H 3.481283 4.044551 2.461205 2.634145 2.550152 13 H 2.777438 2.920964 2.393745 2.544002 3.108591 14 C 2.676846 3.195658 3.148862 4.036355 3.452112 15 H 3.481091 4.039804 4.040430 5.001716 4.171632 16 H 2.769296 2.909220 3.442909 4.157085 4.020293 6 7 8 9 10 6 C 0.000000 7 H 1.075918 0.000000 8 H 1.074253 1.801508 0.000000 9 C 2.680451 3.480304 2.776058 0.000000 10 H 3.202279 4.041290 2.920262 1.075802 0.000000 11 C 3.150818 4.040489 3.446619 1.388908 2.121734 12 H 4.038578 5.002339 4.160731 2.129911 2.437868 13 H 3.451676 4.170173 4.021604 2.127165 3.056783 14 C 2.026403 2.459107 2.396702 1.388999 2.121209 15 H 2.464133 2.632292 2.554667 2.129454 2.437137 16 H 2.393394 2.546682 3.107383 2.127292 3.056904 11 12 13 14 15 11 C 0.000000 12 H 1.076034 0.000000 13 H 1.074113 1.802607 0.000000 14 C 2.411344 3.377644 2.703719 0.000000 15 H 3.377282 4.250592 3.754243 1.075830 0.000000 16 H 2.702361 3.754371 2.551581 1.074097 1.802479 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 1.411951 -0.006567 0.279659 2 1 0 1.799449 -0.006631 1.283241 3 6 0 0.974131 -1.211101 -0.255094 4 1 0 1.289393 -2.132567 0.202545 5 1 0 0.823551 -1.281925 -1.316296 6 6 0 0.986704 1.200986 -0.259141 7 1 0 1.310320 2.122463 0.192250 8 1 0 0.829992 1.268865 -1.319732 9 6 0 -1.413523 0.007950 -0.278949 10 1 0 -1.805940 0.012578 -1.280616 11 6 0 -0.986455 -1.201163 0.254647 12 1 0 -1.313211 -2.118264 -0.203616 13 1 0 -0.831636 -1.274864 1.314986 14 6 0 -0.972312 1.210136 0.259010 15 1 0 -1.293694 2.132268 -0.192427 16 1 0 -0.811208 1.276632 1.318872 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5911629 4.0230609 2.4687129 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6660799782 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "D:\Transition states\Tut part 2\b.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999940 0.000161 0.000704 -0.010916 Ang= 1.25 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619308952 A.U. after 11 cycles NFock= 11 Conv=0.80D-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 0.000460900 0.000258709 -0.000593586 2 1 0.000056577 0.000060888 0.000011263 3 6 -0.000512769 -0.000132412 0.000125122 4 1 0.000093216 -0.000022426 -0.000176614 5 1 -0.000188028 -0.000053831 0.000137944 6 6 -0.000852165 -0.000313877 0.000253255 7 1 0.000245801 0.000259465 0.000296206 8 1 0.000103410 0.000024629 -0.000042330 9 6 0.000097956 0.000414342 -0.000225617 10 1 -0.000025893 0.000017686 0.000042297 11 6 0.000635335 -0.000392340 0.000227826 12 1 -0.000027091 0.000182735 0.000004077 13 1 -0.000137656 -0.000000433 0.000081203 14 6 0.000105108 -0.000358913 0.000165314 15 1 0.000239300 0.000066893 -0.000194504 16 1 -0.000294002 -0.000011114 -0.000111855 ------------------------------------------------------------------- Cartesian Forces: Max 0.000852165 RMS 0.000266923 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000326942 RMS 0.000100255 Search for a saddle point. Step number 15 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06079 0.00347 0.00889 0.00992 0.01250 Eigenvalues --- 0.01350 0.01760 0.01912 0.02344 0.02396 Eigenvalues --- 0.02653 0.02937 0.03073 0.03243 0.03823 Eigenvalues --- 0.04171 0.05531 0.05620 0.06007 0.06261 Eigenvalues --- 0.06745 0.07336 0.07354 0.07875 0.08328 Eigenvalues --- 0.08670 0.09365 0.13053 0.29807 0.34849 Eigenvalues --- 0.36956 0.38842 0.39033 0.39620 0.39681 Eigenvalues --- 0.39830 0.39871 0.40180 0.40467 0.40541 Eigenvalues --- 0.42933 0.49115 Eigenvectors required to have negative eigenvalues: R12 R7 R8 D54 D51 1 -0.48808 0.43112 0.22627 0.19942 0.16404 D48 R15 R2 D16 R3 1 0.15670 0.15330 -0.14776 0.14750 0.14727 RFO step: Lambda0=4.074734722D-07 Lambda=-2.81564162D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00424283 RMS(Int)= 0.00001572 Iteration 2 RMS(Cart)= 0.00001433 RMS(Int)= 0.00000704 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000704 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03295 0.00007 0.00000 0.00013 0.00013 2.03308 R2 2.62430 0.00025 0.00000 0.00043 0.00043 2.62473 R3 2.62483 -0.00029 0.00000 0.00044 0.00045 2.62528 R4 5.44279 -0.00005 0.00000 -0.00120 -0.00121 5.44158 R5 2.03348 -0.00010 0.00000 -0.00038 -0.00038 2.03309 R6 2.02989 0.00006 0.00000 0.00013 0.00013 2.03001 R7 3.82819 -0.00020 0.00000 -0.00632 -0.00632 3.82187 R8 4.65100 -0.00010 0.00000 -0.00659 -0.00659 4.64441 R9 4.97781 -0.00003 0.00000 -0.00851 -0.00851 4.96930 R10 2.03319 -0.00008 0.00000 0.00009 0.00009 2.03328 R11 2.03004 -0.00002 0.00000 -0.00006 -0.00006 2.02999 R12 3.82935 -0.00019 0.00000 -0.01019 -0.01020 3.81915 R13 2.03297 -0.00001 0.00000 0.00007 0.00007 2.03305 R14 2.62465 0.00017 0.00000 0.00036 0.00035 2.62501 R15 2.62483 -0.00006 0.00000 0.00084 0.00085 2.62568 R16 2.03341 -0.00004 0.00000 -0.00011 -0.00011 2.03330 R17 2.02978 0.00001 0.00000 0.00017 0.00017 2.02995 R18 2.03302 0.00008 0.00000 0.00026 0.00026 2.03328 R19 2.02975 0.00001 0.00000 0.00030 0.00030 2.03004 A1 2.06318 0.00006 0.00000 -0.00071 -0.00070 2.06248 A2 2.06258 0.00008 0.00000 0.00032 0.00033 2.06291 A3 2.13445 0.00010 0.00000 0.00320 0.00320 2.13765 A4 2.10386 -0.00016 0.00000 -0.00030 -0.00032 2.10354 A5 1.18144 -0.00008 0.00000 -0.00231 -0.00231 1.17914 A6 1.18105 -0.00012 0.00000 -0.00147 -0.00147 1.17958 A7 2.07901 -0.00012 0.00000 -0.00082 -0.00082 2.07819 A8 2.07351 0.00011 0.00000 0.00246 0.00246 2.07597 A9 1.77621 0.00007 0.00000 0.00096 0.00095 1.77716 A10 2.22011 0.00007 0.00000 0.00174 0.00173 2.22184 A11 1.98752 0.00001 0.00000 -0.00105 -0.00105 1.98647 A12 1.75253 0.00005 0.00000 0.00056 0.00056 1.75308 A13 1.68428 -0.00011 0.00000 -0.00267 -0.00267 1.68161 A14 1.43647 -0.00011 0.00000 -0.00210 -0.00209 1.43438 A15 2.08260 -0.00033 0.00000 -0.00599 -0.00602 2.07658 A16 2.07438 0.00007 0.00000 0.00050 0.00049 2.07487 A17 1.77288 0.00021 0.00000 0.00518 0.00518 1.77805 A18 1.98664 0.00013 0.00000 -0.00004 -0.00006 1.98659 A19 1.75141 0.00009 0.00000 0.00477 0.00480 1.75622 A20 1.68216 -0.00006 0.00000 0.00017 0.00016 1.68232 A21 2.13938 -0.00005 0.00000 -0.00237 -0.00238 2.13701 A22 1.18041 0.00006 0.00000 -0.00087 -0.00088 1.17954 A23 1.17844 0.00004 0.00000 0.00098 0.00098 1.17942 A24 2.06419 -0.00010 0.00000 -0.00184 -0.00184 2.06234 A25 2.06321 -0.00003 0.00000 -0.00035 -0.00034 2.06287 A26 2.10250 0.00013 0.00000 0.00110 0.00109 2.10359 A27 1.77745 -0.00008 0.00000 -0.00094 -0.00094 1.77651 A28 1.67958 0.00009 0.00000 0.00434 0.00434 1.68392 A29 2.07713 0.00009 0.00000 0.00046 0.00046 2.07759 A30 2.07523 -0.00003 0.00000 0.00005 0.00005 2.07528 A31 1.98855 -0.00010 0.00000 -0.00209 -0.00209 1.98646 A32 1.20138 -0.00006 0.00000 0.00136 0.00136 1.20274 A33 1.77638 -0.00010 0.00000 0.00174 0.00173 1.77811 A34 1.75724 -0.00007 0.00000 -0.00265 -0.00264 1.75460 A35 1.67859 0.00014 0.00000 0.00490 0.00491 1.68350 A36 2.07653 0.00021 0.00000 0.00143 0.00143 2.07796 A37 2.07532 -0.00009 0.00000 -0.00136 -0.00137 2.07395 A38 1.98865 -0.00011 0.00000 -0.00235 -0.00235 1.98630 D1 -0.31331 -0.00004 0.00000 -0.00010 -0.00010 -0.31341 D2 -2.87224 -0.00003 0.00000 -0.00086 -0.00086 -2.87310 D3 1.59102 0.00002 0.00000 0.00087 0.00087 1.59189 D4 1.61268 -0.00002 0.00000 -0.00132 -0.00133 1.61135 D5 -3.10294 0.00000 0.00000 0.00201 0.00202 -3.10092 D6 0.62131 0.00001 0.00000 0.00126 0.00126 0.62257 D7 -1.19861 0.00006 0.00000 0.00298 0.00298 -1.19563 D8 -1.17696 0.00001 0.00000 0.00080 0.00079 -1.17616 D9 -2.33442 -0.00012 0.00000 -0.00301 -0.00301 -2.33743 D10 1.38983 -0.00011 0.00000 -0.00377 -0.00377 1.38607 D11 -0.43009 -0.00005 0.00000 -0.00204 -0.00204 -0.43214 D12 -0.40844 -0.00010 0.00000 -0.00423 -0.00423 -0.41267 D13 0.31417 0.00010 0.00000 0.00162 0.00161 0.31578 D14 2.87949 -0.00010 0.00000 -0.00876 -0.00875 2.87073 D15 -1.58806 -0.00002 0.00000 -0.00517 -0.00518 -1.59324 D16 3.10393 0.00006 0.00000 -0.00070 -0.00071 3.10321 D17 -0.61395 -0.00014 0.00000 -0.01107 -0.01107 -0.62502 D18 1.20169 -0.00006 0.00000 -0.00749 -0.00750 1.19419 D19 2.33525 0.00015 0.00000 0.00466 0.00465 2.33989 D20 -1.38262 -0.00005 0.00000 -0.00571 -0.00572 -1.38834 D21 0.43302 0.00003 0.00000 -0.00213 -0.00214 0.43087 D22 3.13659 0.00003 0.00000 0.00728 0.00728 -3.13931 D23 -1.22374 -0.00004 0.00000 0.00509 0.00509 -1.21865 D24 1.21596 0.00003 0.00000 0.00669 0.00669 1.22264 D25 -1.22340 0.00004 0.00000 0.00457 0.00457 -1.21883 D26 0.69946 -0.00003 0.00000 0.00238 0.00237 0.70183 D27 3.13915 0.00004 0.00000 0.00398 0.00397 -3.14006 D28 1.21433 0.00001 0.00000 0.00832 0.00831 1.22264 D29 3.13719 -0.00006 0.00000 0.00613 0.00612 -3.13988 D30 -0.70631 0.00002 0.00000 0.00773 0.00772 -0.69859 D31 0.95675 -0.00001 0.00000 0.00419 0.00418 0.96094 D32 -1.16048 0.00002 0.00000 0.00302 0.00302 -1.15747 D33 3.10236 -0.00009 0.00000 0.00384 0.00384 3.10620 D34 0.98513 -0.00007 0.00000 0.00267 0.00267 0.98780 D35 -1.15982 -0.00010 0.00000 0.00218 0.00218 -1.15765 D36 3.00613 -0.00008 0.00000 0.00101 0.00101 3.00714 D37 0.82625 -0.00003 0.00000 -0.00322 -0.00322 0.82303 D38 -0.96519 -0.00001 0.00000 0.00779 0.00779 -0.95740 D39 -3.10991 -0.00018 0.00000 0.00659 0.00660 -3.10331 D40 1.15157 -0.00009 0.00000 0.00831 0.00832 1.15989 D41 -3.11309 0.00024 0.00000 0.01070 0.01069 -3.10240 D42 1.02537 0.00007 0.00000 0.00951 0.00950 1.03487 D43 -0.99633 0.00015 0.00000 0.01123 0.01123 -0.98511 D44 1.15078 0.00010 0.00000 0.00969 0.00969 1.16047 D45 -0.99394 -0.00007 0.00000 0.00850 0.00849 -0.98544 D46 -3.01564 0.00002 0.00000 0.01022 0.01022 -3.00542 D47 -0.43035 -0.00003 0.00000 -0.00160 -0.00160 -0.43195 D48 -2.33696 -0.00009 0.00000 -0.00057 -0.00056 -2.33753 D49 1.38534 0.00001 0.00000 0.00302 0.00302 1.38836 D50 1.59584 -0.00004 0.00000 -0.00433 -0.00432 1.59151 D51 -0.31078 -0.00010 0.00000 -0.00329 -0.00329 -0.31407 D52 -2.87166 0.00000 0.00000 0.00030 0.00030 -2.87137 D53 -1.19483 -0.00003 0.00000 -0.00080 -0.00079 -1.19562 D54 -3.10144 -0.00008 0.00000 0.00024 0.00024 -3.10120 D55 0.62086 0.00002 0.00000 0.00383 0.00383 0.62469 D56 0.43385 -0.00007 0.00000 -0.00300 -0.00301 0.43084 D57 2.34300 -0.00013 0.00000 -0.00448 -0.00449 2.33851 D58 -1.38003 -0.00014 0.00000 -0.00946 -0.00946 -1.38949 D59 -1.59174 -0.00004 0.00000 -0.00072 -0.00073 -1.59247 D60 0.31740 -0.00010 0.00000 -0.00220 -0.00220 0.31520 D61 2.87756 -0.00011 0.00000 -0.00719 -0.00718 2.87038 D62 1.19911 -0.00006 0.00000 -0.00454 -0.00455 1.19456 D63 3.10826 -0.00013 0.00000 -0.00602 -0.00603 3.10223 D64 -0.61477 -0.00013 0.00000 -0.01101 -0.01101 -0.62578 D65 2.29920 -0.00004 0.00000 -0.00183 -0.00183 2.29736 D66 -1.39567 -0.00011 0.00000 -0.00462 -0.00462 -1.40028 Item Value Threshold Converged? Maximum Force 0.000327 0.000450 YES RMS Force 0.000100 0.000300 YES Maximum Displacement 0.017293 0.001800 NO RMS Displacement 0.004241 0.001200 NO Predicted change in Energy=-1.391167D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.268565 0.385838 -0.312493 2 1 0 0.468073 1.443007 -0.320354 3 6 0 -0.075914 -0.207499 0.895176 4 1 0 0.143733 0.309203 1.812926 5 1 0 -0.034318 -1.277637 0.979203 6 6 0 -0.044148 -0.232105 -1.516793 7 1 0 0.202396 0.266334 -2.437918 8 1 0 0.001904 -1.303624 -1.577457 9 6 0 -2.405017 -0.683394 -0.336248 10 1 0 -2.603864 -1.740653 -0.326307 11 6 0 -2.093039 -0.063591 0.867122 12 1 0 -2.337741 -0.560709 1.789467 13 1 0 -2.138989 1.007987 0.926468 14 6 0 -2.060070 -0.091652 -1.545141 15 1 0 -2.280410 -0.609547 -2.462169 16 1 0 -2.105455 0.978304 -1.629722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075859 0.000000 3 C 1.388949 2.120756 0.000000 4 H 2.130460 2.437538 1.075867 0.000000 5 H 2.127760 3.056656 1.074237 1.801349 0.000000 6 C 1.389238 2.121282 2.412304 3.378660 2.706147 7 H 2.129811 2.437052 3.378090 4.251465 3.757206 8 H 2.127328 3.056404 2.705820 3.757130 2.557049 9 C 2.879559 3.574420 2.677238 3.478552 2.775562 10 H 3.573934 4.424084 3.198924 4.040732 2.919127 11 C 2.677808 3.199880 2.022447 2.456964 2.392656 12 H 3.479514 4.042130 2.457717 2.629641 2.544851 13 H 2.778203 2.922427 2.394716 2.546552 3.107490 14 C 2.677678 3.201061 3.147292 4.036589 3.447107 15 H 3.479824 4.044071 4.036485 4.999701 4.163450 16 H 2.778863 2.924626 3.449678 4.166337 4.023104 6 7 8 9 10 6 C 0.000000 7 H 1.075963 0.000000 8 H 1.074223 1.801488 0.000000 9 C 2.677881 3.481035 2.778228 0.000000 10 H 3.200800 4.044996 2.923422 1.075841 0.000000 11 C 3.147920 4.037470 3.449991 1.389095 2.120790 12 H 4.037314 5.000708 4.166778 2.130314 2.437127 13 H 3.449015 4.165480 4.024501 2.127438 3.056235 14 C 2.021008 2.458446 2.391999 1.389450 2.121432 15 H 2.457044 2.632884 2.544290 2.130850 2.438428 16 H 2.393079 2.546813 3.106588 2.126982 3.056146 11 12 13 14 15 11 C 0.000000 12 H 1.075976 0.000000 13 H 1.074203 1.801410 0.000000 14 C 2.412652 3.378865 2.706342 0.000000 15 H 3.378958 4.252303 3.757562 1.075967 0.000000 16 H 2.705537 3.756776 2.556581 1.074253 1.801346 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 1.412800 -0.007011 0.277679 2 1 0 1.804578 -0.009934 1.279664 3 6 0 0.971987 -1.210501 -0.257552 4 1 0 1.289275 -2.132371 0.197392 5 1 0 0.815214 -1.281506 -1.317914 6 6 0 0.983510 1.201774 -0.255734 7 1 0 1.312309 2.119031 0.200588 8 1 0 0.829953 1.275501 -1.316366 9 6 0 -1.412641 0.006357 -0.277808 10 1 0 -1.803772 0.007208 -1.280030 11 6 0 -0.983735 -1.201526 0.257583 12 1 0 -1.310471 -2.120001 -0.197799 13 1 0 -0.830075 -1.273933 1.318270 14 6 0 -0.971670 1.211095 0.255787 15 1 0 -1.289856 2.132251 -0.200211 16 1 0 -0.818658 1.282622 1.316678 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5901289 4.0311132 2.4704907 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7289259740 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "D:\Transition states\Tut part 2\b.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000040 -0.000257 -0.000134 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619321351 A.U. after 10 cycles NFock= 10 Conv=0.60D-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 -0.000006061 0.000072835 0.000310100 2 1 0.000011162 -0.000006411 -0.000026880 3 6 -0.000124735 0.000013546 0.000050259 4 1 0.000151593 0.000070161 0.000009507 5 1 0.000066656 0.000026475 -0.000079289 6 6 -0.000299807 -0.000112473 -0.000119131 7 1 -0.000054194 -0.000012771 -0.000046538 8 1 0.000055095 -0.000014961 0.000009329 9 6 0.000038550 -0.000093816 0.000103789 10 1 0.000012612 -0.000026026 -0.000030095 11 6 -0.000163128 -0.000091640 -0.000163641 12 1 -0.000056464 -0.000027169 -0.000031390 13 1 0.000123650 0.000025852 -0.000036809 14 6 0.000285611 0.000209459 0.000029800 15 1 -0.000082553 -0.000055501 0.000053981 16 1 0.000042013 0.000022441 -0.000032992 ------------------------------------------------------------------- Cartesian Forces: Max 0.000310100 RMS 0.000105548 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000205069 RMS 0.000043223 Search for a saddle point. Step number 16 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 12 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06413 0.00318 0.00868 0.00969 0.01246 Eigenvalues --- 0.01358 0.01797 0.01923 0.02381 0.02523 Eigenvalues --- 0.02652 0.02959 0.03133 0.03216 0.03843 Eigenvalues --- 0.04200 0.05523 0.05616 0.06006 0.06309 Eigenvalues --- 0.06763 0.07340 0.07419 0.07625 0.08231 Eigenvalues --- 0.08675 0.09378 0.13256 0.29867 0.34856 Eigenvalues --- 0.36960 0.38848 0.39034 0.39620 0.39678 Eigenvalues --- 0.39829 0.39873 0.40183 0.40464 0.40550 Eigenvalues --- 0.43025 0.49094 Eigenvectors required to have negative eigenvalues: R12 R7 R8 D54 R15 1 -0.50740 0.41851 0.22049 0.18506 0.15628 R3 D51 R2 D48 D65 1 0.15197 0.15092 -0.14989 0.14942 -0.14424 RFO step: Lambda0=6.009376126D-07 Lambda=-2.78533880D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00066683 RMS(Int)= 0.00000066 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03308 0.00000 0.00000 -0.00003 -0.00003 2.03305 R2 2.62473 -0.00010 0.00000 0.00038 0.00038 2.62511 R3 2.62528 0.00019 0.00000 0.00031 0.00031 2.62559 R4 5.44158 -0.00005 0.00000 0.00000 0.00000 5.44158 R5 2.03309 0.00002 0.00000 0.00016 0.00016 2.03325 R6 2.03001 -0.00003 0.00000 -0.00005 -0.00005 2.02996 R7 3.82187 0.00000 0.00000 -0.00312 -0.00312 3.81876 R8 4.64441 -0.00003 0.00000 -0.00229 -0.00229 4.64212 R9 4.96930 0.00010 0.00000 0.00086 0.00086 4.97016 R10 2.03328 0.00002 0.00000 0.00004 0.00004 2.03331 R11 2.02999 0.00002 0.00000 0.00005 0.00005 2.03004 R12 3.81915 -0.00021 0.00000 -0.00114 -0.00114 3.81801 R13 2.03305 0.00002 0.00000 0.00003 0.00003 2.03307 R14 2.62501 -0.00014 0.00000 0.00006 0.00006 2.62507 R15 2.62568 0.00001 0.00000 -0.00028 -0.00028 2.62540 R16 2.03330 -0.00001 0.00000 -0.00003 -0.00003 2.03327 R17 2.02995 0.00002 0.00000 0.00002 0.00002 2.02997 R18 2.03328 0.00000 0.00000 0.00006 0.00006 2.03334 R19 2.03004 0.00002 0.00000 -0.00001 -0.00001 2.03003 A1 2.06248 0.00002 0.00000 0.00029 0.00029 2.06276 A2 2.06291 0.00001 0.00000 0.00007 0.00007 2.06298 A3 2.13765 0.00000 0.00000 0.00023 0.00023 2.13788 A4 2.10354 -0.00003 0.00000 -0.00053 -0.00053 2.10301 A5 1.17914 0.00002 0.00000 -0.00040 -0.00040 1.17874 A6 1.17958 -0.00005 0.00000 -0.00041 -0.00041 1.17917 A7 2.07819 -0.00003 0.00000 -0.00087 -0.00087 2.07732 A8 2.07597 -0.00003 0.00000 -0.00112 -0.00113 2.07485 A9 1.77716 -0.00004 0.00000 0.00045 0.00045 1.77761 A10 2.22184 -0.00003 0.00000 0.00065 0.00065 2.22249 A11 1.98647 0.00004 0.00000 0.00025 0.00024 1.98671 A12 1.75308 0.00007 0.00000 0.00167 0.00167 1.75475 A13 1.68161 0.00002 0.00000 0.00109 0.00109 1.68270 A14 1.43438 0.00004 0.00000 0.00115 0.00115 1.43553 A15 2.07658 0.00004 0.00000 0.00063 0.00063 2.07721 A16 2.07487 -0.00003 0.00000 -0.00028 -0.00028 2.07459 A17 1.77805 -0.00001 0.00000 0.00016 0.00016 1.77821 A18 1.98659 -0.00001 0.00000 -0.00023 -0.00023 1.98635 A19 1.75622 -0.00005 0.00000 -0.00132 -0.00132 1.75489 A20 1.68232 0.00006 0.00000 0.00092 0.00092 1.68324 A21 2.13701 0.00003 0.00000 0.00075 0.00075 2.13776 A22 1.17954 -0.00003 0.00000 -0.00060 -0.00060 1.17894 A23 1.17942 -0.00001 0.00000 -0.00017 -0.00017 1.17925 A24 2.06234 0.00003 0.00000 0.00027 0.00027 2.06262 A25 2.06287 0.00000 0.00000 -0.00001 -0.00001 2.06286 A26 2.10359 -0.00003 0.00000 -0.00030 -0.00030 2.10329 A27 1.77651 0.00005 0.00000 0.00085 0.00085 1.77736 A28 1.68392 -0.00006 0.00000 -0.00160 -0.00160 1.68231 A29 2.07759 -0.00001 0.00000 -0.00024 -0.00024 2.07736 A30 2.07528 0.00001 0.00000 0.00012 0.00012 2.07540 A31 1.98646 0.00002 0.00000 0.00032 0.00032 1.98679 A32 1.20274 0.00002 0.00000 -0.00037 -0.00037 1.20237 A33 1.77811 0.00002 0.00000 0.00007 0.00007 1.77819 A34 1.75460 0.00002 0.00000 0.00113 0.00113 1.75573 A35 1.68350 -0.00001 0.00000 -0.00080 -0.00080 1.68270 A36 2.07796 -0.00009 0.00000 -0.00150 -0.00150 2.07646 A37 2.07395 0.00006 0.00000 0.00113 0.00113 2.07508 A38 1.98630 0.00002 0.00000 0.00018 0.00018 1.98648 D1 -0.31341 -0.00002 0.00000 -0.00186 -0.00186 -0.31526 D2 -2.87310 0.00002 0.00000 0.00130 0.00130 -2.87180 D3 1.59189 0.00003 0.00000 0.00011 0.00011 1.59200 D4 1.61135 0.00002 0.00000 0.00016 0.00016 1.61151 D5 -3.10092 -0.00001 0.00000 -0.00134 -0.00134 -3.10226 D6 0.62257 0.00003 0.00000 0.00181 0.00181 0.62438 D7 -1.19563 0.00004 0.00000 0.00063 0.00063 -1.19500 D8 -1.17616 0.00002 0.00000 0.00068 0.00068 -1.17549 D9 -2.33743 -0.00002 0.00000 -0.00190 -0.00190 -2.33933 D10 1.38607 0.00002 0.00000 0.00125 0.00125 1.38731 D11 -0.43214 0.00002 0.00000 0.00007 0.00007 -0.43207 D12 -0.41267 0.00001 0.00000 0.00011 0.00011 -0.41256 D13 0.31578 -0.00001 0.00000 -0.00114 -0.00114 0.31464 D14 2.87073 -0.00001 0.00000 -0.00100 -0.00100 2.86973 D15 -1.59324 0.00005 0.00000 0.00010 0.00010 -1.59314 D16 3.10321 -0.00001 0.00000 -0.00161 -0.00162 3.10160 D17 -0.62502 -0.00001 0.00000 -0.00147 -0.00147 -0.62649 D18 1.19419 0.00004 0.00000 -0.00037 -0.00037 1.19382 D19 2.33989 -0.00003 0.00000 -0.00105 -0.00106 2.33884 D20 -1.38834 -0.00002 0.00000 -0.00091 -0.00091 -1.38925 D21 0.43087 0.00003 0.00000 0.00019 0.00019 0.43106 D22 -3.13931 -0.00003 0.00000 -0.00064 -0.00064 -3.13996 D23 -1.21865 -0.00001 0.00000 -0.00078 -0.00078 -1.21943 D24 1.22264 -0.00002 0.00000 -0.00039 -0.00039 1.22225 D25 -1.21883 0.00001 0.00000 -0.00056 -0.00056 -1.21939 D26 0.70183 0.00002 0.00000 -0.00070 -0.00070 0.70113 D27 -3.14006 0.00001 0.00000 -0.00031 -0.00031 -3.14037 D28 1.22264 -0.00001 0.00000 -0.00047 -0.00047 1.22217 D29 -3.13988 0.00000 0.00000 -0.00061 -0.00061 -3.14049 D30 -0.69859 -0.00001 0.00000 -0.00021 -0.00021 -0.69880 D31 0.96094 0.00002 0.00000 -0.00022 -0.00022 0.96072 D32 -1.15747 0.00002 0.00000 -0.00006 -0.00006 -1.15753 D33 3.10620 0.00000 0.00000 -0.00038 -0.00038 3.10582 D34 0.98780 -0.00001 0.00000 -0.00023 -0.00023 0.98757 D35 -1.15765 0.00005 0.00000 0.00051 0.00051 -1.15714 D36 3.00714 0.00005 0.00000 0.00066 0.00066 3.00780 D37 0.82303 -0.00001 0.00000 -0.00054 -0.00054 0.82249 D38 -0.95740 -0.00004 0.00000 -0.00052 -0.00052 -0.95791 D39 -3.10331 0.00004 0.00000 0.00067 0.00067 -3.10265 D40 1.15989 0.00002 0.00000 0.00044 0.00044 1.16034 D41 -3.10240 -0.00007 0.00000 -0.00076 -0.00076 -3.10316 D42 1.03487 0.00002 0.00000 0.00042 0.00042 1.03529 D43 -0.98511 0.00000 0.00000 0.00020 0.00020 -0.98491 D44 1.16047 -0.00006 0.00000 -0.00048 -0.00048 1.15999 D45 -0.98544 0.00003 0.00000 0.00070 0.00070 -0.98474 D46 -3.00542 0.00001 0.00000 0.00048 0.00048 -3.00494 D47 -0.43195 0.00000 0.00000 -0.00007 -0.00007 -0.43201 D48 -2.33753 -0.00001 0.00000 -0.00093 -0.00093 -2.33845 D49 1.38836 -0.00004 0.00000 -0.00141 -0.00141 1.38695 D50 1.59151 0.00001 0.00000 0.00051 0.00051 1.59202 D51 -0.31407 0.00001 0.00000 -0.00035 -0.00035 -0.31442 D52 -2.87137 -0.00003 0.00000 -0.00084 -0.00084 -2.87220 D53 -1.19562 0.00001 0.00000 0.00062 0.00062 -1.19500 D54 -3.10120 0.00000 0.00000 -0.00024 -0.00024 -3.10144 D55 0.62469 -0.00003 0.00000 -0.00073 -0.00073 0.62396 D56 0.43084 0.00005 0.00000 0.00024 0.00024 0.43108 D57 2.33851 0.00005 0.00000 0.00103 0.00103 2.33954 D58 -1.38949 0.00003 0.00000 0.00074 0.00074 -1.38875 D59 -1.59247 0.00002 0.00000 -0.00056 -0.00056 -1.59303 D60 0.31520 0.00002 0.00000 0.00023 0.00023 0.31543 D61 2.87038 0.00000 0.00000 -0.00006 -0.00006 2.87032 D62 1.19456 0.00003 0.00000 -0.00062 -0.00062 1.19394 D63 3.10223 0.00003 0.00000 0.00018 0.00018 3.10241 D64 -0.62578 0.00001 0.00000 -0.00011 -0.00011 -0.62589 D65 2.29736 0.00003 0.00000 0.00109 0.00109 2.29846 D66 -1.40028 0.00006 0.00000 0.00150 0.00150 -1.39878 Item Value Threshold Converged? Maximum Force 0.000205 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.003545 0.001800 NO RMS Displacement 0.000667 0.001200 YES Predicted change in Energy=-1.092239D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.268319 0.386202 -0.312053 2 1 0 0.467908 1.443339 -0.320080 3 6 0 -0.077046 -0.207213 0.895556 4 1 0 0.143936 0.309453 1.813103 5 1 0 -0.034004 -1.277325 0.978829 6 6 0 -0.044473 -0.232068 -1.516354 7 1 0 0.200888 0.266114 -2.437956 8 1 0 0.002494 -1.303592 -1.576752 9 6 0 -2.405094 -0.683441 -0.336581 10 1 0 -2.604574 -1.740599 -0.327067 11 6 0 -2.092559 -0.063990 0.866861 12 1 0 -2.337767 -0.561162 1.789026 13 1 0 -2.137113 1.007654 0.926292 14 6 0 -2.059778 -0.091498 -1.545100 15 1 0 -2.281233 -0.610042 -2.461528 16 1 0 -2.104199 0.978430 -1.630437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075843 0.000000 3 C 1.389150 2.121101 0.000000 4 H 2.130176 2.437442 1.075951 0.000000 5 H 2.127227 3.056320 1.074209 1.801539 0.000000 6 C 1.389402 2.121461 2.412258 3.378466 2.705293 7 H 2.130360 2.437736 3.378401 4.251662 3.756568 8 H 2.127329 3.056381 2.705675 3.756732 2.555977 9 C 2.879562 3.574578 2.676707 3.479157 2.775800 10 H 3.574497 4.424665 3.199137 4.041949 2.920243 11 C 2.676986 3.199509 2.020798 2.456979 2.392146 12 H 3.479039 4.042049 2.456507 2.630095 2.544923 13 H 2.775934 2.920514 2.391804 2.545016 3.105955 14 C 2.677432 3.200874 3.146652 4.036663 3.446761 15 H 3.480368 4.044743 4.036177 4.999939 4.163095 16 H 2.778077 2.923852 3.449020 4.166487 4.022736 6 7 8 9 10 6 C 0.000000 7 H 1.075983 0.000000 8 H 1.074252 1.801391 0.000000 9 C 2.677336 3.479738 2.778325 0.000000 10 H 3.200654 4.043931 2.923952 1.075856 0.000000 11 C 3.146842 4.036172 3.449217 1.389126 2.121000 12 H 4.036463 4.999653 4.166111 2.130185 2.437233 13 H 3.447111 4.163448 4.023060 2.127550 3.056522 14 C 2.020406 2.456764 2.392308 1.389301 2.121307 15 H 2.457501 2.632324 2.545437 2.129819 2.436932 16 H 2.391818 2.544191 3.106229 2.127538 3.056513 11 12 13 14 15 11 C 0.000000 12 H 1.075962 0.000000 13 H 1.074216 1.801598 0.000000 14 C 2.412340 3.378499 2.705901 0.000000 15 H 3.378157 4.251211 3.756999 1.075997 0.000000 16 H 2.706154 3.757342 2.557108 1.074245 1.801471 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 1.412848 -0.000308 0.277503 2 1 0 1.805071 -0.001059 1.279301 3 6 0 0.976972 -1.205961 -0.257426 4 1 0 1.300331 -2.125992 0.197164 5 1 0 0.821589 -1.277025 -1.317960 6 6 0 0.977192 1.206296 -0.256116 7 1 0 1.300354 2.125669 0.200019 8 1 0 0.823784 1.278950 -1.316873 9 6 0 -1.412745 -0.000302 -0.277384 10 1 0 -1.804848 -0.001037 -1.279242 11 6 0 -0.977132 -1.206063 0.257455 12 1 0 -1.299950 -2.126007 -0.197723 13 1 0 -0.821343 -1.277720 1.317895 14 6 0 -0.977201 1.206277 0.256120 15 1 0 -1.301360 2.125203 -0.200242 16 1 0 -0.823230 1.279387 1.316757 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5909400 4.0329846 2.4713338 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7545945692 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "D:\Transition states\Tut part 2\b.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000018 -0.000148 -0.002438 Ang= 0.28 deg. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619322057 A.U. after 9 cycles NFock= 9 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 -0.000092576 0.000001585 -0.000001882 2 1 -0.000016577 0.000008856 -0.000014999 3 6 0.000106842 -0.000019673 -0.000028281 4 1 0.000030444 0.000006626 0.000017325 5 1 0.000022780 -0.000011970 0.000013035 6 6 -0.000112965 -0.000061549 -0.000026490 7 1 0.000053089 0.000007115 0.000009596 8 1 -0.000019043 -0.000003027 0.000006977 9 6 0.000044660 0.000023745 0.000117858 10 1 -0.000000690 0.000004481 -0.000017391 11 6 0.000038822 -0.000011810 0.000025803 12 1 -0.000076848 0.000012081 0.000002572 13 1 -0.000073109 -0.000005724 -0.000022328 14 6 0.000099908 0.000023515 -0.000082789 15 1 0.000027600 0.000029462 -0.000031127 16 1 -0.000032338 -0.000003713 0.000032121 ------------------------------------------------------------------- Cartesian Forces: Max 0.000117858 RMS 0.000045090 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000086720 RMS 0.000019188 Search for a saddle point. Step number 17 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 12 13 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06205 0.00402 0.00905 0.01040 0.01198 Eigenvalues --- 0.01346 0.01628 0.01937 0.02373 0.02461 Eigenvalues --- 0.02896 0.03004 0.03137 0.03421 0.03914 Eigenvalues --- 0.04319 0.05505 0.05618 0.06002 0.06266 Eigenvalues --- 0.06647 0.07088 0.07373 0.07927 0.08130 Eigenvalues --- 0.08922 0.09421 0.13364 0.29853 0.34858 Eigenvalues --- 0.36960 0.38864 0.39035 0.39621 0.39681 Eigenvalues --- 0.39828 0.39877 0.40198 0.40461 0.40586 Eigenvalues --- 0.43165 0.49135 Eigenvectors required to have negative eigenvalues: R12 R7 R8 D54 R3 1 -0.53493 0.39025 0.19521 0.18695 0.15707 R15 D51 R2 D48 R14 1 0.15319 0.14854 -0.14784 0.14571 -0.14357 RFO step: Lambda0=1.131901895D-07 Lambda=-7.75515405D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00067736 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03305 0.00001 0.00000 0.00001 0.00001 2.03306 R2 2.62511 0.00000 0.00000 0.00012 0.00012 2.62523 R3 2.62559 0.00001 0.00000 -0.00022 -0.00022 2.62537 R4 5.44158 -0.00005 0.00000 -0.00056 -0.00056 5.44102 R5 2.03325 0.00002 0.00000 0.00006 0.00006 2.03331 R6 2.02996 0.00001 0.00000 0.00005 0.00005 2.03001 R7 3.81876 0.00003 0.00000 -0.00018 -0.00018 3.81857 R8 4.64212 0.00003 0.00000 0.00108 0.00108 4.64321 R9 4.97016 0.00004 0.00000 0.00267 0.00267 4.97283 R10 2.03331 0.00001 0.00000 0.00001 0.00001 2.03332 R11 2.03004 0.00000 0.00000 -0.00003 -0.00003 2.03001 R12 3.81801 -0.00007 0.00000 0.00039 0.00039 3.81840 R13 2.03307 0.00000 0.00000 -0.00001 -0.00001 2.03306 R14 2.62507 -0.00001 0.00000 0.00013 0.00013 2.62519 R15 2.62540 0.00009 0.00000 -0.00005 -0.00005 2.62535 R16 2.03327 -0.00001 0.00000 0.00002 0.00002 2.03330 R17 2.02997 0.00000 0.00000 0.00003 0.00003 2.03000 R18 2.03334 0.00001 0.00000 -0.00002 -0.00002 2.03332 R19 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 A1 2.06276 0.00000 0.00000 -0.00004 -0.00004 2.06272 A2 2.06298 -0.00002 0.00000 -0.00025 -0.00025 2.06273 A3 2.13788 -0.00001 0.00000 -0.00039 -0.00039 2.13749 A4 2.10301 0.00003 0.00000 0.00025 0.00025 2.10326 A5 1.17874 0.00002 0.00000 0.00031 0.00031 1.17905 A6 1.17917 0.00001 0.00000 0.00003 0.00003 1.17920 A7 2.07732 0.00001 0.00000 -0.00023 -0.00023 2.07709 A8 2.07485 0.00001 0.00000 -0.00016 -0.00016 2.07469 A9 1.77761 -0.00002 0.00000 0.00011 0.00011 1.77772 A10 2.22249 -0.00002 0.00000 -0.00008 -0.00008 2.22241 A11 1.98671 -0.00001 0.00000 -0.00017 -0.00017 1.98654 A12 1.75475 0.00000 0.00000 0.00038 0.00038 1.75514 A13 1.68270 0.00001 0.00000 0.00053 0.00053 1.68323 A14 1.43553 0.00001 0.00000 0.00018 0.00018 1.43571 A15 2.07721 -0.00003 0.00000 -0.00024 -0.00024 2.07697 A16 2.07459 0.00002 0.00000 0.00023 0.00023 2.07482 A17 1.77821 -0.00001 0.00000 -0.00044 -0.00044 1.77777 A18 1.98635 0.00001 0.00000 0.00013 0.00013 1.98648 A19 1.75489 0.00002 0.00000 0.00030 0.00030 1.75520 A20 1.68324 0.00001 0.00000 -0.00003 -0.00003 1.68322 A21 2.13776 0.00000 0.00000 -0.00032 -0.00032 2.13744 A22 1.17894 0.00001 0.00000 0.00024 0.00024 1.17918 A23 1.17925 -0.00001 0.00000 -0.00007 -0.00007 1.17918 A24 2.06262 0.00000 0.00000 0.00008 0.00008 2.06270 A25 2.06286 0.00000 0.00000 -0.00023 -0.00023 2.06263 A26 2.10329 0.00000 0.00000 0.00009 0.00009 2.10338 A27 1.77736 -0.00001 0.00000 0.00021 0.00021 1.77757 A28 1.68231 0.00003 0.00000 0.00071 0.00071 1.68302 A29 2.07736 0.00002 0.00000 -0.00024 -0.00024 2.07712 A30 2.07540 -0.00003 0.00000 -0.00052 -0.00052 2.07488 A31 1.98679 0.00000 0.00000 -0.00016 -0.00017 1.98662 A32 1.20237 0.00000 0.00000 -0.00095 -0.00095 1.20142 A33 1.77819 -0.00001 0.00000 -0.00038 -0.00038 1.77780 A34 1.75573 -0.00003 0.00000 -0.00046 -0.00046 1.75527 A35 1.68270 0.00003 0.00000 0.00055 0.00055 1.68325 A36 2.07646 0.00004 0.00000 0.00053 0.00053 2.07699 A37 2.07508 -0.00003 0.00000 -0.00041 -0.00041 2.07467 A38 1.98648 0.00000 0.00000 0.00005 0.00005 1.98653 D1 -0.31526 0.00001 0.00000 -0.00037 -0.00037 -0.31563 D2 -2.87180 0.00001 0.00000 0.00072 0.00072 -2.87108 D3 1.59200 0.00000 0.00000 0.00007 0.00007 1.59207 D4 1.61151 0.00000 0.00000 0.00066 0.00066 1.61217 D5 -3.10226 0.00000 0.00000 -0.00019 -0.00019 -3.10245 D6 0.62438 0.00000 0.00000 0.00091 0.00091 0.62529 D7 -1.19500 0.00000 0.00000 0.00026 0.00026 -1.19475 D8 -1.17549 -0.00001 0.00000 0.00085 0.00085 -1.17464 D9 -2.33933 0.00001 0.00000 -0.00005 -0.00005 -2.33938 D10 1.38731 0.00001 0.00000 0.00105 0.00105 1.38836 D11 -0.43207 0.00000 0.00000 0.00040 0.00040 -0.43167 D12 -0.41256 0.00000 0.00000 0.00098 0.00098 -0.41157 D13 0.31464 0.00002 0.00000 0.00077 0.00077 0.31541 D14 2.86973 0.00001 0.00000 0.00102 0.00102 2.87075 D15 -1.59314 0.00002 0.00000 0.00079 0.00079 -1.59234 D16 3.10160 0.00003 0.00000 0.00063 0.00063 3.10223 D17 -0.62649 0.00002 0.00000 0.00088 0.00088 -0.62562 D18 1.19382 0.00003 0.00000 0.00065 0.00065 1.19447 D19 2.33884 0.00002 0.00000 0.00038 0.00038 2.33922 D20 -1.38925 0.00001 0.00000 0.00063 0.00063 -1.38863 D21 0.43106 0.00002 0.00000 0.00040 0.00040 0.43146 D22 -3.13996 -0.00002 0.00000 -0.00139 -0.00139 -3.14135 D23 -1.21943 0.00000 0.00000 -0.00110 -0.00110 -1.22054 D24 1.22225 -0.00001 0.00000 -0.00115 -0.00115 1.22111 D25 -1.21939 -0.00001 0.00000 -0.00119 -0.00119 -1.22058 D26 0.70113 0.00000 0.00000 -0.00091 -0.00091 0.70023 D27 -3.14037 0.00000 0.00000 -0.00095 -0.00095 -3.14132 D28 1.22217 0.00000 0.00000 -0.00118 -0.00118 1.22099 D29 -3.14049 0.00001 0.00000 -0.00090 -0.00090 -3.14138 D30 -0.69880 0.00000 0.00000 -0.00094 -0.00094 -0.69974 D31 0.96072 -0.00001 0.00000 -0.00120 -0.00120 0.95952 D32 -1.15753 0.00001 0.00000 -0.00093 -0.00093 -1.15846 D33 3.10582 -0.00001 0.00000 -0.00127 -0.00127 3.10455 D34 0.98757 0.00001 0.00000 -0.00100 -0.00100 0.98657 D35 -1.15714 -0.00002 0.00000 -0.00123 -0.00123 -1.15837 D36 3.00780 0.00001 0.00000 -0.00096 -0.00096 3.00684 D37 0.82249 -0.00001 0.00000 0.00057 0.00057 0.82306 D38 -0.95791 0.00000 0.00000 -0.00103 -0.00103 -0.95894 D39 -3.10265 -0.00003 0.00000 -0.00129 -0.00129 -3.10394 D40 1.16034 -0.00003 0.00000 -0.00139 -0.00139 1.15895 D41 -3.10316 0.00003 0.00000 -0.00072 -0.00072 -3.10388 D42 1.03529 0.00000 0.00000 -0.00099 -0.00099 1.03430 D43 -0.98491 0.00000 0.00000 -0.00108 -0.00108 -0.98599 D44 1.15999 0.00002 0.00000 -0.00091 -0.00091 1.15908 D45 -0.98474 -0.00001 0.00000 -0.00118 -0.00118 -0.98592 D46 -3.00494 -0.00001 0.00000 -0.00127 -0.00127 -3.00621 D47 -0.43201 0.00000 0.00000 0.00037 0.00037 -0.43164 D48 -2.33845 -0.00001 0.00000 -0.00058 -0.00058 -2.33903 D49 1.38695 0.00002 0.00000 0.00117 0.00117 1.38811 D50 1.59202 0.00000 0.00000 0.00009 0.00009 1.59211 D51 -0.31442 -0.00001 0.00000 -0.00087 -0.00086 -0.31528 D52 -2.87220 0.00002 0.00000 0.00088 0.00088 -2.87132 D53 -1.19500 0.00000 0.00000 0.00030 0.00030 -1.19470 D54 -3.10144 -0.00001 0.00000 -0.00065 -0.00065 -3.10209 D55 0.62396 0.00002 0.00000 0.00109 0.00109 0.62506 D56 0.43108 0.00001 0.00000 0.00040 0.00040 0.43147 D57 2.33954 -0.00001 0.00000 -0.00020 -0.00020 2.33935 D58 -1.38875 -0.00001 0.00000 0.00013 0.00013 -1.38863 D59 -1.59303 0.00002 0.00000 0.00074 0.00074 -1.59229 D60 0.31543 0.00000 0.00000 0.00015 0.00015 0.31558 D61 2.87032 -0.00001 0.00000 0.00047 0.00047 2.87080 D62 1.19394 0.00002 0.00000 0.00059 0.00059 1.19453 D63 3.10241 0.00000 0.00000 0.00000 0.00000 3.10240 D64 -0.62589 0.00000 0.00000 0.00032 0.00032 -0.62557 D65 2.29846 -0.00001 0.00000 0.00085 0.00085 2.29930 D66 -1.39878 -0.00004 0.00000 -0.00093 -0.00093 -1.39971 Item Value Threshold Converged? Maximum Force 0.000087 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.002618 0.001800 NO RMS Displacement 0.000677 0.001200 YES Predicted change in Energy=-3.311666D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.268220 0.385947 -0.312375 2 1 0 0.467496 1.443143 -0.321042 3 6 0 -0.076972 -0.206819 0.895673 4 1 0 0.144291 0.310550 1.812793 5 1 0 -0.032919 -1.276859 0.979680 6 6 0 -0.044430 -0.232766 -1.516350 7 1 0 0.201520 0.265037 -2.438006 8 1 0 0.001820 -1.304329 -1.576347 9 6 0 -2.405015 -0.683348 -0.336736 10 1 0 -2.604245 -1.740551 -0.327844 11 6 0 -2.092449 -0.064435 0.867051 12 1 0 -2.338232 -0.561998 1.788866 13 1 0 -2.138211 1.007158 0.926760 14 6 0 -2.059851 -0.090906 -1.545024 15 1 0 -2.281125 -0.608656 -2.461930 16 1 0 -2.104194 0.979094 -1.629409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075849 0.000000 3 C 1.389212 2.121135 0.000000 4 H 2.130114 2.437310 1.075982 0.000000 5 H 2.127208 3.056257 1.074237 1.801486 0.000000 6 C 1.389284 2.121203 2.412383 3.378462 2.705629 7 H 2.130112 2.437256 3.378406 4.251429 3.756725 8 H 2.127352 3.056346 2.705850 3.756914 2.556410 9 C 2.879265 3.574008 2.676882 3.479551 2.777058 10 H 3.573974 4.423974 3.199444 4.042746 2.921703 11 C 2.677059 3.199637 2.020703 2.457244 2.392556 12 H 3.479570 4.042823 2.457080 2.631508 2.545640 13 H 2.777097 2.921780 2.392365 2.545611 3.106733 14 C 2.677074 3.199831 3.146784 4.036625 3.448053 15 H 3.479796 4.043291 4.036492 5.000085 4.164806 16 H 2.777544 2.922457 3.448486 4.165500 4.023289 6 7 8 9 10 6 C 0.000000 7 H 1.075988 0.000000 8 H 1.074238 1.801458 0.000000 9 C 2.677102 3.479770 2.777609 0.000000 10 H 3.199783 4.043203 2.922435 1.075849 0.000000 11 C 3.146954 4.036614 3.448695 1.389192 2.121102 12 H 4.036629 5.000078 4.165521 2.130110 2.437255 13 H 3.448204 4.164941 4.023462 2.127302 3.056325 14 C 2.020610 2.457217 2.392460 1.389275 2.121137 15 H 2.457278 2.632003 2.545596 2.130113 2.437195 16 H 2.392491 2.545590 3.106789 2.127254 3.056238 11 12 13 14 15 11 C 0.000000 12 H 1.075975 0.000000 13 H 1.074230 1.801523 0.000000 14 C 2.412441 3.378498 2.705845 0.000000 15 H 3.378446 4.251436 3.756927 1.075986 0.000000 16 H 2.705809 3.756906 2.556549 1.074238 1.801485 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 1.412636 -0.000836 0.277595 2 1 0 1.804354 -0.001193 1.279596 3 6 0 0.976446 -1.206671 -0.256830 4 1 0 1.299568 -2.126474 0.198462 5 1 0 0.822248 -1.278356 -1.317523 6 6 0 0.977865 1.205711 -0.256569 7 1 0 1.301992 2.124954 0.199156 8 1 0 0.824007 1.278053 -1.317267 9 6 0 -1.412604 0.000684 -0.277551 10 1 0 -1.804276 0.000816 -1.279571 11 6 0 -0.977881 -1.205678 0.256827 12 1 0 -1.301797 -2.125080 -0.198696 13 1 0 -0.823540 -1.277727 1.317467 14 6 0 -0.976504 1.206762 0.256564 15 1 0 -1.299705 2.126356 -0.199105 16 1 0 -0.822602 1.278822 1.317275 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906155 4.0331003 2.4713222 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7526988367 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "D:\Transition states\Tut part 2\b.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000003 0.000073 0.000284 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619322403 A.U. after 9 cycles NFock= 9 Conv=0.30D-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 -0.000061153 0.000047924 -0.000003231 2 1 0.000003854 0.000005940 -0.000003145 3 6 0.000044476 -0.000028198 0.000005203 4 1 0.000002997 0.000001751 0.000006224 5 1 -0.000024100 -0.000005323 0.000006865 6 6 -0.000038541 -0.000008604 -0.000013031 7 1 0.000007669 -0.000004426 -0.000005383 8 1 -0.000015259 -0.000006483 0.000009144 9 6 0.000040960 -0.000074599 -0.000012672 10 1 -0.000007369 -0.000007847 0.000005394 11 6 0.000025527 0.000021118 0.000005928 12 1 -0.000023059 0.000004182 0.000006345 13 1 -0.000000407 0.000005290 -0.000000222 14 6 0.000026112 0.000038030 0.000004010 15 1 -0.000001903 0.000003374 -0.000005575 16 1 0.000020198 0.000007871 -0.000005855 ------------------------------------------------------------------- Cartesian Forces: Max 0.000074599 RMS 0.000022268 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000050687 RMS 0.000008518 Search for a saddle point. Step number 18 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 12 13 14 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06190 0.00220 0.00954 0.01003 0.01272 Eigenvalues --- 0.01398 0.01611 0.01933 0.02358 0.02546 Eigenvalues --- 0.02809 0.03113 0.03194 0.03469 0.03906 Eigenvalues --- 0.04318 0.05435 0.05608 0.05960 0.06117 Eigenvalues --- 0.06456 0.06948 0.07370 0.07917 0.08095 Eigenvalues --- 0.08939 0.09459 0.13400 0.29870 0.34861 Eigenvalues --- 0.36960 0.38865 0.39035 0.39620 0.39680 Eigenvalues --- 0.39827 0.39877 0.40199 0.40458 0.40586 Eigenvalues --- 0.43218 0.49119 Eigenvectors required to have negative eigenvalues: R12 R7 R8 D54 R3 1 -0.53551 0.39190 0.20592 0.17981 0.15693 R15 R2 R14 D48 D5 1 0.15341 -0.14957 -0.14591 0.13884 0.13596 RFO step: Lambda0=9.199893576D-09 Lambda=-2.93226179D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00077530 RMS(Int)= 0.00000042 Iteration 2 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03306 0.00001 0.00000 0.00001 0.00001 2.03307 R2 2.62523 0.00002 0.00000 0.00022 0.00022 2.62545 R3 2.62537 0.00001 0.00000 -0.00004 -0.00004 2.62532 R4 5.44102 -0.00002 0.00000 -0.00016 -0.00016 5.44086 R5 2.03331 0.00001 0.00000 0.00005 0.00005 2.03336 R6 2.03001 0.00000 0.00000 0.00002 0.00002 2.03003 R7 3.81857 -0.00001 0.00000 -0.00070 -0.00070 3.81788 R8 4.64321 0.00000 0.00000 0.00071 0.00071 4.64392 R9 4.97283 0.00000 0.00000 0.00194 0.00194 4.97477 R10 2.03332 0.00000 0.00000 0.00001 0.00001 2.03333 R11 2.03001 0.00001 0.00000 -0.00001 -0.00001 2.03001 R12 3.81840 -0.00005 0.00000 -0.00067 -0.00067 3.81773 R13 2.03306 0.00001 0.00000 0.00001 0.00001 2.03307 R14 2.62519 0.00002 0.00000 0.00025 0.00025 2.62544 R15 2.62535 0.00002 0.00000 -0.00001 -0.00001 2.62534 R16 2.03330 0.00001 0.00000 0.00007 0.00007 2.03337 R17 2.03000 0.00001 0.00000 0.00002 0.00002 2.03002 R18 2.03332 0.00000 0.00000 0.00002 0.00002 2.03334 R19 2.03002 0.00001 0.00000 -0.00001 -0.00001 2.03001 A1 2.06272 0.00000 0.00000 0.00026 0.00026 2.06298 A2 2.06273 0.00000 0.00000 0.00004 0.00004 2.06277 A3 2.13749 0.00001 0.00000 0.00040 0.00040 2.13789 A4 2.10326 0.00000 0.00000 -0.00020 -0.00020 2.10306 A5 1.17905 0.00001 0.00000 0.00017 0.00017 1.17922 A6 1.17920 -0.00001 0.00000 -0.00036 -0.00036 1.17884 A7 2.07709 0.00000 0.00000 -0.00017 -0.00017 2.07692 A8 2.07469 0.00001 0.00000 0.00041 0.00041 2.07510 A9 1.77772 -0.00001 0.00000 0.00021 0.00021 1.77793 A10 2.22241 -0.00001 0.00000 0.00006 0.00006 2.22247 A11 1.98654 0.00000 0.00000 -0.00010 -0.00010 1.98644 A12 1.75514 0.00000 0.00000 0.00029 0.00029 1.75542 A13 1.68323 -0.00001 0.00000 -0.00077 -0.00077 1.68246 A14 1.43571 -0.00001 0.00000 -0.00106 -0.00106 1.43465 A15 2.07697 0.00000 0.00000 0.00017 0.00017 2.07714 A16 2.07482 0.00000 0.00000 0.00004 0.00004 2.07486 A17 1.77777 0.00000 0.00000 -0.00025 -0.00025 1.77751 A18 1.98648 0.00000 0.00000 0.00009 0.00009 1.98657 A19 1.75520 0.00000 0.00000 0.00008 0.00008 1.75528 A20 1.68322 0.00000 0.00000 -0.00037 -0.00037 1.68284 A21 2.13744 0.00001 0.00000 0.00058 0.00058 2.13802 A22 1.17918 0.00000 0.00000 0.00003 0.00003 1.17920 A23 1.17918 -0.00001 0.00000 -0.00036 -0.00036 1.17882 A24 2.06270 0.00000 0.00000 0.00026 0.00026 2.06295 A25 2.06263 0.00001 0.00000 0.00021 0.00021 2.06284 A26 2.10338 -0.00001 0.00000 -0.00033 -0.00033 2.10305 A27 1.77757 0.00000 0.00000 0.00039 0.00039 1.77796 A28 1.68302 0.00000 0.00000 -0.00021 -0.00021 1.68282 A29 2.07712 0.00000 0.00000 -0.00027 -0.00027 2.07685 A30 2.07488 0.00000 0.00000 -0.00008 -0.00008 2.07480 A31 1.98662 0.00000 0.00000 -0.00020 -0.00020 1.98642 A32 1.20142 0.00000 0.00000 -0.00094 -0.00094 1.20048 A33 1.77780 0.00000 0.00000 -0.00026 -0.00026 1.77754 A34 1.75527 0.00000 0.00000 0.00007 0.00007 1.75534 A35 1.68325 -0.00001 0.00000 -0.00064 -0.00064 1.68261 A36 2.07699 0.00000 0.00000 0.00009 0.00009 2.07707 A37 2.07467 0.00001 0.00000 0.00036 0.00036 2.07503 A38 1.98653 0.00000 0.00000 0.00001 0.00001 1.98654 D1 -0.31563 0.00001 0.00000 0.00041 0.00041 -0.31522 D2 -2.87108 -0.00001 0.00000 0.00019 0.00019 -2.87089 D3 1.59207 0.00000 0.00000 0.00083 0.00083 1.59290 D4 1.61217 0.00000 0.00000 0.00132 0.00132 1.61349 D5 -3.10245 0.00000 0.00000 0.00008 0.00008 -3.10237 D6 0.62529 -0.00001 0.00000 -0.00015 -0.00015 0.62514 D7 -1.19475 0.00000 0.00000 0.00049 0.00049 -1.19425 D8 -1.17464 -0.00001 0.00000 0.00098 0.00098 -1.17366 D9 -2.33938 0.00000 0.00000 -0.00006 -0.00006 -2.33944 D10 1.38836 -0.00001 0.00000 -0.00029 -0.00029 1.38807 D11 -0.43167 -0.00001 0.00000 0.00035 0.00035 -0.43132 D12 -0.41157 -0.00001 0.00000 0.00084 0.00084 -0.41073 D13 0.31541 0.00000 0.00000 0.00031 0.00031 0.31572 D14 2.87075 0.00000 0.00000 0.00090 0.00090 2.87166 D15 -1.59234 0.00000 0.00000 0.00031 0.00031 -1.59203 D16 3.10223 0.00001 0.00000 0.00069 0.00069 3.10292 D17 -0.62562 0.00001 0.00000 0.00128 0.00128 -0.62433 D18 1.19447 0.00001 0.00000 0.00069 0.00069 1.19517 D19 2.33922 0.00001 0.00000 0.00062 0.00062 2.33984 D20 -1.38863 0.00001 0.00000 0.00121 0.00121 -1.38742 D21 0.43146 0.00001 0.00000 0.00062 0.00062 0.43208 D22 -3.14135 0.00000 0.00000 -0.00145 -0.00145 3.14039 D23 -1.22054 0.00000 0.00000 -0.00125 -0.00125 -1.22178 D24 1.22111 -0.00001 0.00000 -0.00139 -0.00139 1.21972 D25 -1.22058 0.00000 0.00000 -0.00113 -0.00113 -1.22171 D26 0.70023 0.00000 0.00000 -0.00093 -0.00093 0.69930 D27 -3.14132 0.00000 0.00000 -0.00107 -0.00107 3.14080 D28 1.22099 0.00000 0.00000 -0.00122 -0.00122 1.21977 D29 -3.14138 0.00001 0.00000 -0.00102 -0.00102 3.14078 D30 -0.69974 0.00000 0.00000 -0.00116 -0.00116 -0.70091 D31 0.95952 0.00001 0.00000 -0.00105 -0.00105 0.95847 D32 -1.15846 0.00000 0.00000 -0.00100 -0.00100 -1.15946 D33 3.10455 0.00000 0.00000 -0.00106 -0.00106 3.10349 D34 0.98657 0.00000 0.00000 -0.00101 -0.00101 0.98556 D35 -1.15837 0.00000 0.00000 -0.00130 -0.00130 -1.15966 D36 3.00684 0.00000 0.00000 -0.00125 -0.00125 3.00559 D37 0.82306 0.00000 0.00000 0.00037 0.00036 0.82343 D38 -0.95894 -0.00001 0.00000 -0.00160 -0.00160 -0.96054 D39 -3.10394 -0.00001 0.00000 -0.00162 -0.00162 -3.10556 D40 1.15895 0.00000 0.00000 -0.00148 -0.00148 1.15746 D41 -3.10388 -0.00001 0.00000 -0.00172 -0.00172 -3.10560 D42 1.03430 0.00000 0.00000 -0.00174 -0.00174 1.03256 D43 -0.98599 0.00000 0.00000 -0.00161 -0.00161 -0.98760 D44 1.15908 -0.00001 0.00000 -0.00174 -0.00174 1.15735 D45 -0.98592 0.00000 0.00000 -0.00176 -0.00176 -0.98768 D46 -3.00621 0.00000 0.00000 -0.00162 -0.00162 -3.00783 D47 -0.43164 -0.00001 0.00000 0.00031 0.00031 -0.43133 D48 -2.33903 -0.00001 0.00000 -0.00080 -0.00080 -2.33983 D49 1.38811 -0.00001 0.00000 0.00028 0.00028 1.38840 D50 1.59211 0.00000 0.00000 0.00094 0.00094 1.59305 D51 -0.31528 0.00000 0.00000 -0.00017 -0.00017 -0.31545 D52 -2.87132 0.00000 0.00000 0.00091 0.00091 -2.87041 D53 -1.19470 -0.00001 0.00000 0.00049 0.00049 -1.19421 D54 -3.10209 -0.00001 0.00000 -0.00062 -0.00062 -3.10271 D55 0.62506 0.00000 0.00000 0.00046 0.00046 0.62551 D56 0.43147 0.00001 0.00000 0.00062 0.00062 0.43209 D57 2.33935 0.00000 0.00000 0.00057 0.00057 2.33991 D58 -1.38863 0.00001 0.00000 0.00141 0.00141 -1.38721 D59 -1.59229 0.00000 0.00000 0.00013 0.00013 -1.59216 D60 0.31558 0.00000 0.00000 0.00008 0.00008 0.31566 D61 2.87080 0.00001 0.00000 0.00093 0.00093 2.87172 D62 1.19453 0.00001 0.00000 0.00060 0.00060 1.19513 D63 3.10240 0.00000 0.00000 0.00055 0.00055 3.10295 D64 -0.62557 0.00001 0.00000 0.00139 0.00139 -0.62418 D65 2.29930 0.00000 0.00000 0.00108 0.00108 2.30039 D66 -1.39971 0.00000 0.00000 0.00010 0.00010 -1.39961 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.002768 0.001800 NO RMS Displacement 0.000775 0.001200 YES Predicted change in Energy=-1.420099D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.268067 0.386269 -0.312732 2 1 0 0.467475 1.443441 -0.322072 3 6 0 -0.076925 -0.206117 0.895695 4 1 0 0.144318 0.311868 1.812502 5 1 0 -0.032904 -1.276104 0.980523 6 6 0 -0.044662 -0.233210 -1.516266 7 1 0 0.201532 0.263675 -2.438359 8 1 0 0.000636 -1.304860 -1.575348 9 6 0 -2.404786 -0.683750 -0.337015 10 1 0 -2.604326 -1.740906 -0.328767 11 6 0 -2.092140 -0.065261 0.867124 12 1 0 -2.338390 -0.563244 1.788631 13 1 0 -2.138489 1.006289 0.927341 14 6 0 -2.059661 -0.090373 -1.544851 15 1 0 -2.281242 -0.607191 -2.462220 16 1 0 -2.102798 0.979736 -1.628427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075855 0.000000 3 C 1.389329 2.121407 0.000000 4 H 2.130133 2.437477 1.076007 0.000000 5 H 2.127575 3.056642 1.074247 1.801458 0.000000 6 C 1.389262 2.121213 2.412329 3.378390 2.705868 7 H 2.130199 2.437467 3.378485 4.251519 3.756945 8 H 2.127355 3.056436 2.705422 3.756592 2.556253 9 C 2.879180 3.574221 2.677059 3.479887 2.777160 10 H 3.574321 4.424486 3.200413 4.044003 2.922755 11 C 2.677035 3.200312 2.020334 2.457176 2.391538 12 H 3.480074 4.044098 2.457457 2.632533 2.544892 13 H 2.777358 2.922872 2.391856 2.544983 3.105743 14 C 2.676494 3.199092 3.146570 4.036228 3.448364 15 H 3.479402 4.042372 4.036764 5.000126 4.165927 16 H 2.775654 2.920255 3.446969 4.163600 4.022424 6 7 8 9 10 6 C 0.000000 7 H 1.075993 0.000000 8 H 1.074233 1.801513 0.000000 9 C 2.676529 3.479390 2.775843 0.000000 10 H 3.199247 4.042470 2.920604 1.075854 0.000000 11 C 3.146573 4.036749 3.447026 1.389326 2.121385 12 H 4.036391 5.000244 4.163819 2.130094 2.437413 13 H 3.448432 4.165946 4.022527 2.127380 3.056451 14 C 2.020258 2.456970 2.391805 1.389272 2.121269 15 H 2.457027 2.631187 2.545633 2.130170 2.437481 16 H 2.391598 2.545323 3.105902 2.127470 3.056557 11 12 13 14 15 11 C 0.000000 12 H 1.076012 0.000000 13 H 1.074241 1.801448 0.000000 14 C 2.412324 3.378372 2.705663 0.000000 15 H 3.378458 4.251462 3.756704 1.075996 0.000000 16 H 2.705532 3.756670 2.556155 1.074234 1.801497 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 1.412589 -0.000315 0.277522 2 1 0 1.804738 0.000114 1.279362 3 6 0 0.976662 -1.206618 -0.256364 4 1 0 1.300138 -2.126047 0.199494 5 1 0 0.822129 -1.279208 -1.316957 6 6 0 0.977279 1.205710 -0.257320 7 1 0 1.301491 2.125472 0.197309 8 1 0 0.822137 1.277045 -1.317895 9 6 0 -1.412583 0.000737 -0.277524 10 1 0 -1.804870 0.001399 -1.279309 11 6 0 -0.977531 -1.205882 0.256353 12 1 0 -1.302008 -2.125047 -0.199336 13 1 0 -0.823428 -1.278365 1.317010 14 6 0 -0.976333 1.206441 0.257304 15 1 0 -1.299931 2.126414 -0.197338 16 1 0 -0.820895 1.277789 1.317836 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5908170 4.0338567 2.4716900 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7613590533 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "D:\Transition states\Tut part 2\b.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000017 -0.000101 -0.000078 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619322264 A.U. after 9 cycles NFock= 9 Conv=0.34D-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 -0.000021146 -0.000075555 0.000012233 2 1 0.000001403 -0.000009325 0.000018180 3 6 -0.000036022 -0.000000544 0.000018974 4 1 -0.000004041 -0.000011003 -0.000001742 5 1 0.000058511 0.000012559 -0.000033700 6 6 0.000006852 -0.000017423 -0.000004684 7 1 0.000000335 -0.000001045 0.000001489 8 1 0.000047628 0.000004661 0.000000331 9 6 0.000023843 0.000077867 0.000002102 10 1 0.000002954 0.000007924 0.000003117 11 6 -0.000033413 0.000022284 -0.000005547 12 1 0.000031061 0.000007918 0.000002063 13 1 -0.000018596 -0.000002307 -0.000013328 14 6 0.000004047 -0.000011138 -0.000012805 15 1 0.000003224 0.000002762 -0.000001120 16 1 -0.000066639 -0.000007635 0.000014436 ------------------------------------------------------------------- Cartesian Forces: Max 0.000077867 RMS 0.000025355 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000051846 RMS 0.000013469 Search for a saddle point. Step number 19 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 12 13 14 15 16 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06209 -0.00067 0.00934 0.01009 0.01266 Eigenvalues --- 0.01397 0.01556 0.01928 0.02351 0.02550 Eigenvalues --- 0.02843 0.03178 0.03234 0.03592 0.03897 Eigenvalues --- 0.04542 0.05483 0.05603 0.05928 0.06082 Eigenvalues --- 0.06419 0.06932 0.07376 0.07903 0.08098 Eigenvalues --- 0.08951 0.09502 0.13409 0.29875 0.34865 Eigenvalues --- 0.36956 0.38866 0.39035 0.39621 0.39679 Eigenvalues --- 0.39828 0.39877 0.40199 0.40457 0.40588 Eigenvalues --- 0.43254 0.49129 Eigenvectors required to have negative eigenvalues: R12 R7 R8 D54 R3 1 -0.53588 0.39281 0.21395 0.17330 0.15665 R15 R2 R14 D5 R9 1 0.15423 -0.14972 -0.14589 0.13332 0.13091 RFO step: Lambda0=2.820365927D-09 Lambda=-6.69837116D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07028858 RMS(Int)= 0.00345376 Iteration 2 RMS(Cart)= 0.00310381 RMS(Int)= 0.00138078 Iteration 3 RMS(Cart)= 0.00000303 RMS(Int)= 0.00138078 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00138078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03307 -0.00001 0.00000 -0.00033 -0.00033 2.03275 R2 2.62545 -0.00004 0.00000 -0.00188 -0.00163 2.62382 R3 2.62532 0.00000 0.00000 -0.00228 -0.00091 2.62441 R4 5.44086 -0.00002 0.00000 -0.03087 -0.03311 5.40775 R5 2.03336 0.00000 0.00000 0.00079 0.00126 2.03462 R6 2.03003 -0.00001 0.00000 -0.00009 -0.00009 2.02995 R7 3.81788 0.00002 0.00000 0.00506 0.00246 3.82034 R8 4.64392 0.00000 0.00000 -0.00196 -0.00225 4.64167 R9 4.97477 -0.00001 0.00000 0.11439 0.11586 5.09062 R10 2.03333 0.00000 0.00000 -0.00063 -0.00063 2.03271 R11 2.03001 0.00000 0.00000 0.00081 0.00081 2.03082 R12 3.81773 0.00005 0.00000 -0.00299 -0.00182 3.81592 R13 2.03307 -0.00001 0.00000 -0.00059 -0.00059 2.03248 R14 2.62544 -0.00001 0.00000 -0.00063 0.00001 2.62545 R15 2.62534 -0.00002 0.00000 -0.00624 -0.00478 2.62056 R16 2.03337 0.00000 0.00000 0.00166 0.00203 2.03540 R17 2.03002 0.00000 0.00000 0.00163 0.00163 2.03165 R18 2.03334 0.00000 0.00000 -0.00113 -0.00113 2.03221 R19 2.03001 -0.00001 0.00000 0.00023 0.00023 2.03024 A1 2.06298 -0.00001 0.00000 0.00281 0.00374 2.06672 A2 2.06277 0.00000 0.00000 -0.00870 -0.00755 2.05521 A3 2.13789 -0.00001 0.00000 0.00260 0.00204 2.13993 A4 2.10306 0.00002 0.00000 0.00894 0.00634 2.10940 A5 1.17922 0.00001 0.00000 0.03136 0.02974 1.20896 A6 1.17884 0.00001 0.00000 -0.02172 -0.02253 1.15631 A7 2.07692 0.00001 0.00000 -0.01171 -0.01212 2.06479 A8 2.07510 -0.00003 0.00000 -0.02405 -0.02378 2.05132 A9 1.77793 0.00000 0.00000 0.01609 0.01452 1.79245 A10 2.22247 0.00000 0.00000 0.01454 0.00889 2.23136 A11 1.98644 0.00001 0.00000 -0.00010 -0.00122 1.98522 A12 1.75542 0.00000 0.00000 0.01654 0.01718 1.77261 A13 1.68246 0.00003 0.00000 0.03216 0.03185 1.71431 A14 1.43465 0.00003 0.00000 -0.01206 -0.01005 1.42460 A15 2.07714 0.00000 0.00000 0.01505 0.01507 2.09221 A16 2.07486 -0.00001 0.00000 -0.02419 -0.02323 2.05163 A17 1.77751 -0.00001 0.00000 -0.02727 -0.03025 1.74727 A18 1.98657 0.00000 0.00000 -0.00275 -0.00339 1.98318 A19 1.75528 0.00000 0.00000 -0.00699 -0.00440 1.75087 A20 1.68284 0.00003 0.00000 0.05734 0.05721 1.74005 A21 2.13802 -0.00002 0.00000 -0.01586 -0.01645 2.12157 A22 1.17920 0.00000 0.00000 0.02354 0.02229 1.20149 A23 1.17882 0.00002 0.00000 -0.01120 -0.01220 1.16662 A24 2.06295 -0.00001 0.00000 0.00557 0.00668 2.06963 A25 2.06284 -0.00001 0.00000 -0.01064 -0.00981 2.05304 A26 2.10305 0.00002 0.00000 0.00446 0.00200 2.10505 A27 1.77796 0.00000 0.00000 0.02611 0.02393 1.80189 A28 1.68282 0.00001 0.00000 0.00483 0.00387 1.68668 A29 2.07685 0.00001 0.00000 -0.00521 -0.00353 2.07332 A30 2.07480 -0.00001 0.00000 -0.00549 -0.00497 2.06982 A31 1.98642 0.00000 0.00000 -0.00465 -0.00608 1.98034 A32 1.20048 0.00001 0.00000 -0.03560 -0.03686 1.16362 A33 1.77754 -0.00001 0.00000 -0.03982 -0.04241 1.73513 A34 1.75534 0.00000 0.00000 -0.00162 0.00081 1.75615 A35 1.68261 0.00004 0.00000 0.07533 0.07482 1.75743 A36 2.07707 0.00001 0.00000 0.01511 0.01501 2.09209 A37 2.07503 -0.00003 0.00000 -0.03464 -0.03331 2.04172 A38 1.98654 0.00000 0.00000 0.00225 0.00109 1.98763 D1 -0.31522 0.00000 0.00000 0.03645 0.03746 -0.27776 D2 -2.87089 0.00002 0.00000 0.10225 0.10089 -2.77000 D3 1.59290 0.00000 0.00000 0.06233 0.06276 1.65566 D4 1.61349 0.00000 0.00000 0.13098 0.13061 1.74410 D5 -3.10237 -0.00001 0.00000 0.02866 0.03093 -3.07144 D6 0.62514 0.00001 0.00000 0.09445 0.09437 0.71951 D7 -1.19425 -0.00001 0.00000 0.05453 0.05624 -1.13802 D8 -1.17366 -0.00001 0.00000 0.12319 0.12409 -1.04957 D9 -2.33944 0.00000 0.00000 0.02162 0.02371 -2.31573 D10 1.38807 0.00002 0.00000 0.08742 0.08715 1.47522 D11 -0.43132 0.00000 0.00000 0.04750 0.04902 -0.38230 D12 -0.41073 0.00001 0.00000 0.11615 0.11687 -0.29386 D13 0.31572 0.00000 0.00000 0.03295 0.03284 0.34856 D14 2.87166 -0.00002 0.00000 0.01022 0.01087 2.88253 D15 -1.59203 0.00000 0.00000 0.05322 0.05223 -1.53980 D16 3.10292 0.00000 0.00000 0.04303 0.04154 -3.13873 D17 -0.62433 -0.00002 0.00000 0.02030 0.01958 -0.60476 D18 1.19517 0.00001 0.00000 0.06330 0.06094 1.25610 D19 2.33984 -0.00001 0.00000 0.02910 0.02819 2.36803 D20 -1.38742 -0.00003 0.00000 0.00637 0.00623 -1.38119 D21 0.43208 -0.00001 0.00000 0.04937 0.04759 0.47967 D22 3.14039 0.00001 0.00000 -0.13829 -0.13805 3.00234 D23 -1.22178 0.00001 0.00000 -0.11589 -0.11539 -1.33717 D24 1.21972 0.00001 0.00000 -0.12287 -0.12367 1.09604 D25 -1.22171 0.00000 0.00000 -0.11891 -0.11807 -1.33978 D26 0.69930 0.00000 0.00000 -0.09651 -0.09541 0.60389 D27 3.14080 0.00000 0.00000 -0.10349 -0.10370 3.03710 D28 1.21977 0.00000 0.00000 -0.11584 -0.11660 1.10317 D29 3.14078 0.00000 0.00000 -0.09344 -0.09394 3.04684 D30 -0.70091 0.00000 0.00000 -0.10042 -0.10223 -0.80313 D31 0.95847 -0.00001 0.00000 -0.12842 -0.12796 0.83050 D32 -1.15946 0.00000 0.00000 -0.13094 -0.13044 -1.28990 D33 3.10349 0.00000 0.00000 -0.12919 -0.12912 2.97437 D34 0.98556 0.00000 0.00000 -0.13171 -0.13160 0.85397 D35 -1.15966 0.00002 0.00000 -0.11735 -0.11736 -1.27702 D36 3.00559 0.00002 0.00000 -0.11986 -0.11983 2.88576 D37 0.82343 0.00000 0.00000 0.09260 0.09060 0.91403 D38 -0.96054 0.00001 0.00000 -0.12359 -0.12293 -1.08347 D39 -3.10556 0.00000 0.00000 -0.12509 -0.12472 3.05290 D40 1.15746 -0.00001 0.00000 -0.14678 -0.14729 1.01017 D41 -3.10560 0.00001 0.00000 -0.12754 -0.12714 3.05045 D42 1.03256 0.00000 0.00000 -0.12904 -0.12893 0.90363 D43 -0.98760 -0.00001 0.00000 -0.15072 -0.15150 -1.13910 D44 1.15735 0.00001 0.00000 -0.13816 -0.13820 1.01915 D45 -0.98768 0.00000 0.00000 -0.13966 -0.14000 -1.12767 D46 -3.00783 -0.00001 0.00000 -0.16135 -0.16256 3.11279 D47 -0.43133 0.00001 0.00000 0.04526 0.04725 -0.38408 D48 -2.33983 0.00002 0.00000 0.03573 0.03706 -2.30277 D49 1.38840 0.00002 0.00000 0.06533 0.06500 1.45340 D50 1.59305 -0.00001 0.00000 0.03520 0.03615 1.62921 D51 -0.31545 0.00000 0.00000 0.02567 0.02597 -0.28948 D52 -2.87041 0.00000 0.00000 0.05527 0.05391 -2.81650 D53 -1.19421 -0.00001 0.00000 0.03925 0.04166 -1.15255 D54 -3.10271 0.00000 0.00000 0.02972 0.03148 -3.07124 D55 0.62551 0.00000 0.00000 0.05932 0.05942 0.68493 D56 0.43209 -0.00001 0.00000 0.04685 0.04494 0.47703 D57 2.33991 -0.00001 0.00000 0.02485 0.02380 2.36371 D58 -1.38721 -0.00003 0.00000 -0.00614 -0.00651 -1.39373 D59 -1.59216 0.00000 0.00000 0.06742 0.06651 -1.52565 D60 0.31566 0.00000 0.00000 0.04542 0.04537 0.36103 D61 2.87172 -0.00002 0.00000 0.01443 0.01505 2.88678 D62 1.19513 0.00000 0.00000 0.06658 0.06430 1.25942 D63 3.10295 0.00000 0.00000 0.04458 0.04315 -3.13708 D64 -0.62418 -0.00002 0.00000 0.01359 0.01284 -0.61134 D65 2.30039 -0.00001 0.00000 0.05195 0.04744 2.34783 D66 -1.39961 -0.00001 0.00000 0.02352 0.02116 -1.37845 Item Value Threshold Converged? Maximum Force 0.000052 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.278198 0.001800 NO RMS Displacement 0.070462 0.001200 NO Predicted change in Energy=-1.952047D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.262222 0.372968 -0.333836 2 1 0 0.471750 1.425674 -0.404562 3 6 0 -0.076676 -0.151378 0.906344 4 1 0 0.131228 0.437250 1.783570 5 1 0 0.056751 -1.207218 1.052312 6 6 0 -0.056591 -0.303073 -1.504319 7 1 0 0.215904 0.116459 -2.456573 8 1 0 -0.025831 -1.377067 -1.482142 9 6 0 -2.400240 -0.675377 -0.370511 10 1 0 -2.588057 -1.732929 -0.426164 11 6 0 -2.097632 -0.118211 0.865704 12 1 0 -2.319281 -0.681262 1.756750 13 1 0 -2.207098 0.943813 0.992084 14 6 0 -2.055676 -0.020784 -1.543470 15 1 0 -2.299416 -0.460984 -2.493891 16 1 0 -2.105653 1.052378 -1.535537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075683 0.000000 3 C 1.388466 2.122814 0.000000 4 H 2.122429 2.425049 1.076676 0.000000 5 H 2.112016 3.037569 1.074201 1.801266 0.000000 6 C 1.388778 2.115934 2.415515 3.375436 2.714165 7 H 2.138680 2.447499 3.386230 4.253104 3.753628 8 H 2.112865 3.043702 2.685100 3.739156 2.541481 9 C 2.861656 3.558638 2.702570 3.505187 2.888614 10 H 3.545056 4.397689 3.253294 4.121543 3.075269 11 C 2.692409 3.255592 2.021636 2.473627 2.421183 12 H 3.485127 4.110998 2.456266 2.693841 2.533454 13 H 2.860328 3.059255 2.396976 2.520084 3.123392 14 C 2.644032 3.126857 3.151997 4.007686 3.550783 15 H 3.453013 3.950207 4.074067 5.001152 4.322493 16 H 2.740897 2.839272 3.395373 4.049505 4.059400 6 7 8 9 10 6 C 0.000000 7 H 1.075662 0.000000 8 H 1.074663 1.799603 0.000000 9 C 2.629985 3.438439 2.714021 0.000000 10 H 3.100843 3.924920 2.794053 1.075542 0.000000 11 C 3.133214 4.055249 3.374827 1.389329 2.125266 12 H 3.987149 4.981527 4.029203 2.128809 2.437900 13 H 3.522987 4.295194 4.033138 2.125029 3.053114 14 C 2.019297 2.452074 2.442035 1.386740 2.112639 15 H 2.456511 2.581020 2.651798 2.136556 2.444720 16 H 2.457006 2.667186 3.198549 2.104567 3.036669 11 12 13 14 15 11 C 0.000000 12 H 1.077087 0.000000 13 H 1.075104 1.799491 0.000000 14 C 2.411508 3.375969 2.717060 0.000000 15 H 3.383059 4.256390 3.759521 1.075399 0.000000 16 H 2.671385 3.726968 2.531985 1.074354 1.801735 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 1.390306 0.183997 0.283633 2 1 0 1.768195 0.291105 1.285044 3 6 0 1.129630 -1.094540 -0.190952 4 1 0 1.548598 -1.931748 0.340818 5 1 0 1.095782 -1.231596 -1.255836 6 6 0 0.809815 1.296697 -0.311036 7 1 0 1.024891 2.280157 0.067906 8 1 0 0.656512 1.268828 -1.374343 9 6 0 -1.395456 -0.136147 -0.287430 10 1 0 -1.769405 -0.115176 -1.295652 11 6 0 -0.842858 -1.317222 0.192082 12 1 0 -1.041130 -2.234695 -0.336169 13 1 0 -0.749171 -1.447003 1.255204 14 6 0 -1.097935 1.077680 0.313530 15 1 0 -1.535660 1.984155 -0.064869 16 1 0 -0.959625 1.073185 1.378935 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5886465 4.0436995 2.4822283 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.8973271179 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "D:\Transition states\Tut part 2\b.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998255 -0.000432 0.004437 -0.058885 Ang= -6.77 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724663. 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) = -231.617323863 A.U. after 12 cycles NFock= 12 Conv=0.36D-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 0.003086984 0.006052719 -0.002147958 2 1 -0.001152775 0.000694598 0.000295350 3 6 0.003599248 -0.001256608 -0.001684075 4 1 -0.000836388 -0.000686067 0.000160414 5 1 -0.004952860 -0.001325364 0.001368588 6 6 0.002038231 0.002726291 0.000976937 7 1 0.000397912 0.001394900 0.000621341 8 1 -0.004127327 -0.000394445 -0.001868508 9 6 -0.002823855 -0.005314704 0.001462489 10 1 0.000218910 -0.000566602 0.001210348 11 6 -0.000656532 0.000136003 0.001583992 12 1 -0.000394204 0.000408753 -0.000759239 13 1 0.002137958 0.000139527 -0.000350300 14 6 -0.002068462 -0.001574254 0.001552621 15 1 0.000240634 -0.001269630 0.000316118 16 1 0.005292525 0.000834881 -0.002738119 ------------------------------------------------------------------- Cartesian Forces: Max 0.006052719 RMS 0.002193848 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003435111 RMS 0.001099511 Search for a saddle point. Step number 20 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06165 0.00082 0.00537 0.01012 0.01258 Eigenvalues --- 0.01416 0.01582 0.01915 0.02330 0.02551 Eigenvalues --- 0.02847 0.03193 0.03332 0.03750 0.03946 Eigenvalues --- 0.04992 0.05564 0.05656 0.06077 0.06133 Eigenvalues --- 0.06433 0.06938 0.07362 0.07897 0.08099 Eigenvalues --- 0.08953 0.09749 0.13411 0.29922 0.34833 Eigenvalues --- 0.36775 0.38859 0.39037 0.39622 0.39679 Eigenvalues --- 0.39833 0.39876 0.40205 0.40458 0.40608 Eigenvalues --- 0.43308 0.49131 Eigenvectors required to have negative eigenvalues: R12 R7 R8 D54 R3 1 -0.52661 0.40143 0.22036 0.17245 0.15369 R14 R2 R15 R9 D5 1 -0.15142 -0.15141 0.14783 0.13633 0.13083 RFO step: Lambda0=5.209436551D-06 Lambda=-3.10056574D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03533062 RMS(Int)= 0.00099442 Iteration 2 RMS(Cart)= 0.00087353 RMS(Int)= 0.00042201 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00042201 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03275 0.00044 0.00000 -0.00006 -0.00006 2.03269 R2 2.62382 0.00262 0.00000 0.00491 0.00495 2.62877 R3 2.62441 -0.00086 0.00000 -0.00252 -0.00237 2.62204 R4 5.40775 0.00266 0.00000 0.03886 0.03852 5.44627 R5 2.03462 -0.00026 0.00000 -0.00108 -0.00093 2.03369 R6 2.02995 0.00087 0.00000 0.00031 0.00031 2.03026 R7 3.82034 -0.00077 0.00000 0.01388 0.01297 3.83331 R8 4.64167 0.00028 0.00000 0.03191 0.03167 4.67334 R9 5.09062 -0.00050 0.00000 -0.04048 -0.03997 5.05065 R10 2.03271 0.00009 0.00000 0.00021 0.00021 2.03292 R11 2.03082 0.00024 0.00000 -0.00111 -0.00111 2.02971 R12 3.81592 -0.00259 0.00000 0.01149 0.01193 3.82785 R13 2.03248 0.00046 0.00000 0.00016 0.00016 2.03264 R14 2.62545 0.00001 0.00000 0.00062 0.00080 2.62625 R15 2.62056 0.00192 0.00000 0.00387 0.00410 2.62466 R16 2.03540 -0.00110 0.00000 -0.00221 -0.00205 2.03335 R17 2.03165 -0.00012 0.00000 -0.00181 -0.00181 2.02984 R18 2.03221 0.00019 0.00000 0.00056 0.00056 2.03277 R19 2.03024 0.00057 0.00000 -0.00040 -0.00040 2.02983 A1 2.06672 0.00089 0.00000 0.00403 0.00432 2.07104 A2 2.05521 0.00018 0.00000 0.00887 0.00912 2.06434 A3 2.13993 0.00084 0.00000 -0.00177 -0.00182 2.13811 A4 2.10940 -0.00122 0.00000 -0.01416 -0.01484 2.09456 A5 1.20896 -0.00144 0.00000 -0.02006 -0.02062 1.18834 A6 1.15631 -0.00016 0.00000 0.01050 0.01038 1.16669 A7 2.06479 -0.00049 0.00000 0.00733 0.00705 2.07185 A8 2.05132 0.00213 0.00000 0.02605 0.02578 2.07710 A9 1.79245 0.00076 0.00000 -0.00228 -0.00265 1.78981 A10 2.23136 0.00044 0.00000 -0.00107 -0.00272 2.22864 A11 1.98522 -0.00043 0.00000 0.00241 0.00139 1.98661 A12 1.77261 -0.00051 0.00000 -0.01271 -0.01257 1.76003 A13 1.71431 -0.00228 0.00000 -0.04383 -0.04373 1.67059 A14 1.42460 -0.00228 0.00000 -0.01905 -0.01835 1.40624 A15 2.09221 -0.00059 0.00000 -0.00189 -0.00204 2.09017 A16 2.05163 0.00140 0.00000 0.01946 0.01929 2.07092 A17 1.74727 0.00061 0.00000 0.01158 0.01102 1.75829 A18 1.98318 0.00013 0.00000 0.00626 0.00576 1.98894 A19 1.75087 0.00032 0.00000 0.00729 0.00773 1.75860 A20 1.74005 -0.00262 0.00000 -0.06222 -0.06200 1.67805 A21 2.12157 0.00095 0.00000 0.01539 0.01531 2.13688 A22 1.20149 0.00010 0.00000 -0.00891 -0.00937 1.19212 A23 1.16662 -0.00157 0.00000 -0.00131 -0.00146 1.16516 A24 2.06963 0.00015 0.00000 0.00152 0.00188 2.07151 A25 2.05304 0.00067 0.00000 0.01071 0.01083 2.06386 A26 2.10505 -0.00095 0.00000 -0.00933 -0.00995 2.09510 A27 1.80189 -0.00021 0.00000 -0.01559 -0.01615 1.78574 A28 1.68668 -0.00094 0.00000 -0.01585 -0.01624 1.67044 A29 2.07332 -0.00098 0.00000 -0.00168 -0.00106 2.07226 A30 2.06982 0.00076 0.00000 0.00546 0.00537 2.07519 A31 1.98034 0.00034 0.00000 0.00776 0.00736 1.98770 A32 1.16362 -0.00060 0.00000 0.01391 0.01340 1.17702 A33 1.73513 0.00141 0.00000 0.02464 0.02419 1.75932 A34 1.75615 -0.00041 0.00000 -0.00456 -0.00431 1.75184 A35 1.75743 -0.00344 0.00000 -0.07744 -0.07727 1.68016 A36 2.09209 -0.00065 0.00000 0.00026 0.00004 2.09212 A37 2.04172 0.00210 0.00000 0.02900 0.02912 2.07084 A38 1.98763 -0.00010 0.00000 0.00278 0.00133 1.98896 D1 -0.27776 0.00003 0.00000 -0.02555 -0.02519 -0.30295 D2 -2.77000 -0.00173 0.00000 -0.08284 -0.08340 -2.85341 D3 1.65566 -0.00030 0.00000 -0.03930 -0.03918 1.61649 D4 1.74410 -0.00065 0.00000 -0.07803 -0.07806 1.66605 D5 -3.07144 0.00047 0.00000 -0.02331 -0.02260 -3.09404 D6 0.71951 -0.00129 0.00000 -0.08059 -0.08081 0.63869 D7 -1.13802 0.00013 0.00000 -0.03705 -0.03659 -1.17460 D8 -1.04957 -0.00021 0.00000 -0.07579 -0.07547 -1.12504 D9 -2.31573 -0.00019 0.00000 -0.01458 -0.01387 -2.32959 D10 1.47522 -0.00196 0.00000 -0.07187 -0.07208 1.40314 D11 -0.38230 -0.00053 0.00000 -0.02832 -0.02785 -0.41015 D12 -0.29386 -0.00088 0.00000 -0.06706 -0.06673 -0.36059 D13 0.34856 -0.00021 0.00000 -0.00386 -0.00393 0.34463 D14 2.88253 0.00148 0.00000 0.04009 0.04032 2.92284 D15 -1.53980 -0.00077 0.00000 -0.01967 -0.01989 -1.55969 D16 -3.13873 -0.00050 0.00000 -0.00699 -0.00742 3.13704 D17 -0.60476 0.00118 0.00000 0.03696 0.03683 -0.56793 D18 1.25610 -0.00107 0.00000 -0.02280 -0.02337 1.23273 D19 2.36803 0.00065 0.00000 -0.00408 -0.00412 2.36391 D20 -1.38119 0.00234 0.00000 0.03987 0.04013 -1.34106 D21 0.47967 0.00009 0.00000 -0.01989 -0.02008 0.45959 D22 3.00234 0.00041 0.00000 0.06480 0.06486 3.06720 D23 -1.33717 0.00047 0.00000 0.05938 0.05951 -1.27766 D24 1.09604 0.00063 0.00000 0.05630 0.05617 1.15221 D25 -1.33978 0.00056 0.00000 0.05909 0.05934 -1.28044 D26 0.60389 0.00062 0.00000 0.05367 0.05399 0.65787 D27 3.03710 0.00078 0.00000 0.05059 0.05065 3.08775 D28 1.10317 0.00048 0.00000 0.04809 0.04795 1.15112 D29 3.04684 0.00054 0.00000 0.04267 0.04260 3.08944 D30 -0.80313 0.00070 0.00000 0.03959 0.03926 -0.76387 D31 0.83050 0.00132 0.00000 0.07239 0.07259 0.90309 D32 -1.28990 0.00090 0.00000 0.07645 0.07657 -1.21333 D33 2.97437 0.00088 0.00000 0.07446 0.07433 3.04870 D34 0.85397 0.00046 0.00000 0.07852 0.07831 0.93228 D35 -1.27702 -0.00039 0.00000 0.06049 0.06061 -1.21641 D36 2.88576 -0.00081 0.00000 0.06456 0.06459 2.95035 D37 0.91403 -0.00018 0.00000 -0.05277 -0.05331 0.86072 D38 -1.08347 -0.00018 0.00000 0.04495 0.04509 -1.03837 D39 3.05290 0.00017 0.00000 0.03797 0.03832 3.09122 D40 1.01017 0.00146 0.00000 0.06019 0.05975 1.06993 D41 3.05045 0.00014 0.00000 0.04069 0.04086 3.09131 D42 0.90363 0.00050 0.00000 0.03371 0.03408 0.93771 D43 -1.13910 0.00178 0.00000 0.05593 0.05552 -1.08358 D44 1.01915 0.00068 0.00000 0.04996 0.05001 1.06916 D45 -1.12767 0.00103 0.00000 0.04298 0.04324 -1.08443 D46 3.11279 0.00232 0.00000 0.06520 0.06467 -3.10573 D47 -0.38408 -0.00061 0.00000 -0.02618 -0.02544 -0.40952 D48 -2.30277 -0.00124 0.00000 -0.03038 -0.02997 -2.33274 D49 1.45340 -0.00157 0.00000 -0.05295 -0.05303 1.40037 D50 1.62921 0.00050 0.00000 -0.01245 -0.01203 1.61717 D51 -0.28948 -0.00013 0.00000 -0.01665 -0.01656 -0.30604 D52 -2.81650 -0.00047 0.00000 -0.03922 -0.03962 -2.85612 D53 -1.15255 0.00076 0.00000 -0.02379 -0.02298 -1.17553 D54 -3.07124 0.00013 0.00000 -0.02798 -0.02750 -3.09874 D55 0.68493 -0.00020 0.00000 -0.05055 -0.05056 0.63437 D56 0.47703 -0.00008 0.00000 -0.01730 -0.01751 0.45952 D57 2.36371 0.00012 0.00000 -0.00650 -0.00665 2.35706 D58 -1.39373 0.00242 0.00000 0.04931 0.04949 -1.34423 D59 -1.52565 -0.00042 0.00000 -0.03208 -0.03219 -1.55784 D60 0.36103 -0.00022 0.00000 -0.02128 -0.02133 0.33970 D61 2.88678 0.00208 0.00000 0.03453 0.03482 2.92159 D62 1.25942 -0.00078 0.00000 -0.02264 -0.02306 1.23637 D63 -3.13708 -0.00058 0.00000 -0.01184 -0.01220 3.13390 D64 -0.61134 0.00172 0.00000 0.04397 0.04395 -0.56739 D65 2.34783 0.00011 0.00000 -0.02287 -0.02419 2.32364 D66 -1.37845 0.00060 0.00000 -0.00197 -0.00272 -1.38117 Item Value Threshold Converged? Maximum Force 0.003435 0.000450 NO RMS Force 0.001100 0.000300 NO Maximum Displacement 0.120471 0.001800 NO RMS Displacement 0.035410 0.001200 NO Predicted change in Energy=-1.805104D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.267012 0.394133 -0.329579 2 1 0 0.461083 1.451291 -0.371767 3 6 0 -0.071894 -0.173702 0.894278 4 1 0 0.139788 0.375459 1.795268 5 1 0 -0.005816 -1.239756 1.010163 6 6 0 -0.044690 -0.264598 -1.510315 7 1 0 0.215528 0.180209 -2.454624 8 1 0 -0.039137 -1.338634 -1.517837 9 6 0 -2.402250 -0.692496 -0.350357 10 1 0 -2.594211 -1.750555 -0.375634 11 6 0 -2.098838 -0.098442 0.868845 12 1 0 -2.337837 -0.626655 1.775293 13 1 0 -2.167215 0.969892 0.957049 14 6 0 -2.059553 -0.057983 -1.537380 15 1 0 -2.289360 -0.523593 -2.479463 16 1 0 -2.066903 1.015691 -1.568179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075652 0.000000 3 C 1.391086 2.127802 0.000000 4 H 2.128734 2.440632 1.076183 0.000000 5 H 2.130478 3.060957 1.074367 1.801807 0.000000 6 C 1.387524 2.120466 2.406464 3.372030 2.702823 7 H 2.136406 2.452395 3.379794 4.255049 3.751005 8 H 2.123245 3.057349 2.678888 3.734541 2.530153 9 C 2.882040 3.577005 2.692364 3.493737 2.809521 10 H 3.576088 4.425682 3.234382 4.087482 2.980124 11 C 2.697423 3.239442 2.028500 2.468661 2.388160 12 H 3.501105 4.094104 2.473025 2.672688 2.529751 13 H 2.812894 2.984200 2.387911 2.525515 3.091442 14 C 2.660093 3.160723 3.142792 4.016406 3.479137 15 H 3.463994 3.988419 4.052370 4.998237 4.231424 16 H 2.714336 2.830523 3.385027 4.073347 3.997870 6 7 8 9 10 6 C 0.000000 7 H 1.075772 0.000000 8 H 1.074077 1.802584 0.000000 9 C 2.662083 3.470204 2.713818 0.000000 10 H 3.161586 3.993080 2.828906 1.075628 0.000000 11 C 3.147623 4.059480 3.387727 1.389753 2.126876 12 H 4.023038 5.006287 4.078682 2.127645 2.440362 13 H 3.480943 4.235632 3.997883 2.127930 3.059281 14 C 2.025610 2.464562 2.392181 1.388910 2.121394 15 H 2.458631 2.602003 2.579247 2.138776 2.454478 16 H 2.394125 2.587142 3.107606 2.124488 3.058159 11 12 13 14 15 11 C 0.000000 12 H 1.076001 0.000000 13 H 1.074147 1.802109 0.000000 14 C 2.406885 3.372630 2.700054 0.000000 15 H 3.380564 4.256280 3.749003 1.075697 0.000000 16 H 2.679813 3.734904 2.527634 1.074141 1.802588 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 1.413507 -0.024216 0.281908 2 1 0 1.803520 -0.001609 1.284109 3 6 0 0.953460 -1.234001 -0.227892 4 1 0 1.249485 -2.146507 0.259831 5 1 0 0.816015 -1.333787 -1.288749 6 6 0 1.003346 1.171119 -0.290949 7 1 0 1.358312 2.104482 0.109200 8 1 0 0.807029 1.195687 -1.346646 9 6 0 -1.411705 0.051233 -0.282575 10 1 0 -1.798686 0.096061 -1.285178 11 6 0 -1.022487 -1.181412 0.227826 12 1 0 -1.371660 -2.075890 -0.257731 13 1 0 -0.890289 -1.285674 1.288696 14 6 0 -0.936018 1.223076 0.291513 15 1 0 -1.233448 2.175586 -0.110213 16 1 0 -0.740893 1.236852 1.347692 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6025838 4.0202050 2.4751780 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7678366372 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.11D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "D:\Transition states\Tut part 2\b.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997358 0.000393 -0.004908 0.072472 Ang= 8.33 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724663. 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) = -231.618885432 A.U. after 12 cycles NFock= 12 Conv=0.32D-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 -0.000057963 -0.002244944 0.001267037 2 1 0.000370145 -0.000132258 0.000443481 3 6 -0.000318374 0.000745722 0.000103674 4 1 -0.000352501 -0.000383502 0.000217602 5 1 0.000428294 0.000221207 -0.000451117 6 6 -0.000663288 0.000045246 -0.000540441 7 1 -0.000404293 0.000726505 0.000295226 8 1 0.001380547 0.000120130 -0.000644309 9 6 -0.000338790 0.002210095 -0.001258798 10 1 -0.000356582 0.000104711 0.000409022 11 6 0.000694815 -0.000117677 0.000024028 12 1 0.000690207 0.000309945 0.000366227 13 1 -0.000416499 -0.000052200 -0.000206730 14 6 0.000761743 -0.000598260 0.000154033 15 1 -0.000117212 -0.000765767 0.000455564 16 1 -0.001300248 -0.000188953 -0.000634500 ------------------------------------------------------------------- Cartesian Forces: Max 0.002244944 RMS 0.000714156 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000785157 RMS 0.000305580 Search for a saddle point. Step number 21 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 12 14 15 16 17 18 19 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 --- -0.06167 0.00295 0.00945 0.01014 0.01274 Eigenvalues --- 0.01419 0.01588 0.01918 0.02350 0.02573 Eigenvalues --- 0.02846 0.03195 0.03379 0.03761 0.03969 Eigenvalues --- 0.05066 0.05600 0.05708 0.06079 0.06357 Eigenvalues --- 0.06452 0.06943 0.07383 0.07908 0.08117 Eigenvalues --- 0.08986 0.10071 0.13418 0.29908 0.34897 Eigenvalues --- 0.36900 0.38863 0.39037 0.39633 0.39681 Eigenvalues --- 0.39839 0.39878 0.40221 0.40459 0.40695 Eigenvalues --- 0.43369 0.49162 Eigenvectors required to have negative eigenvalues: R12 R7 R8 D54 R3 1 -0.52796 0.39926 0.21923 0.17229 0.15472 R2 R15 R14 R9 D5 1 -0.15078 0.15044 -0.14846 0.13655 0.13203 RFO step: Lambda0=4.242247115D-07 Lambda=-8.98654032D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04036927 RMS(Int)= 0.00112660 Iteration 2 RMS(Cart)= 0.00101646 RMS(Int)= 0.00040082 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00040082 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03269 -0.00008 0.00000 0.00040 0.00040 2.03309 R2 2.62877 -0.00072 0.00000 -0.00510 -0.00502 2.62375 R3 2.62204 0.00056 0.00000 0.00307 0.00355 2.62559 R4 5.44627 -0.00022 0.00000 -0.00192 -0.00271 5.44356 R5 2.03369 0.00002 0.00000 -0.00060 -0.00049 2.03320 R6 2.03026 -0.00024 0.00000 -0.00030 -0.00030 2.02996 R7 3.83331 0.00016 0.00000 -0.00664 -0.00719 3.82612 R8 4.67334 -0.00016 0.00000 -0.02317 -0.02317 4.65017 R9 5.05065 -0.00039 0.00000 -0.07435 -0.07398 4.97667 R10 2.03292 -0.00006 0.00000 0.00005 0.00005 2.03296 R11 2.02971 -0.00011 0.00000 0.00020 0.00020 2.02992 R12 3.82785 0.00070 0.00000 -0.00257 -0.00233 3.82552 R13 2.03264 -0.00005 0.00000 0.00045 0.00045 2.03310 R14 2.62625 0.00043 0.00000 -0.00083 -0.00065 2.62560 R15 2.62466 -0.00078 0.00000 -0.00111 -0.00061 2.62405 R16 2.03335 0.00033 0.00000 0.00015 0.00022 2.03357 R17 2.02984 -0.00004 0.00000 0.00014 0.00014 2.02998 R18 2.03277 -0.00004 0.00000 0.00031 0.00031 2.03308 R19 2.02983 -0.00016 0.00000 -0.00003 -0.00003 2.02980 A1 2.07104 -0.00032 0.00000 -0.00888 -0.00874 2.06230 A2 2.06434 -0.00011 0.00000 -0.00213 -0.00163 2.06271 A3 2.13811 -0.00020 0.00000 -0.00566 -0.00586 2.13226 A4 2.09456 0.00044 0.00000 0.00923 0.00844 2.10300 A5 1.18834 0.00039 0.00000 -0.00770 -0.00801 1.18033 A6 1.16669 0.00002 0.00000 0.01364 0.01327 1.17997 A7 2.07185 0.00024 0.00000 0.00737 0.00736 2.07920 A8 2.07710 -0.00034 0.00000 -0.00364 -0.00339 2.07371 A9 1.78981 -0.00020 0.00000 -0.01393 -0.01434 1.77546 A10 2.22864 -0.00007 0.00000 -0.00768 -0.00904 2.21960 A11 1.98661 0.00005 0.00000 0.00004 0.00003 1.98664 A12 1.76003 0.00006 0.00000 -0.00396 -0.00375 1.75628 A13 1.67059 0.00024 0.00000 0.01173 0.01152 1.68210 A14 1.40624 0.00031 0.00000 0.03101 0.03150 1.43774 A15 2.09017 0.00015 0.00000 -0.01068 -0.01062 2.07955 A16 2.07092 -0.00037 0.00000 0.00027 0.00022 2.07114 A17 1.75829 0.00006 0.00000 0.01959 0.01852 1.77681 A18 1.98894 0.00000 0.00000 -0.00148 -0.00164 1.98730 A19 1.75860 -0.00011 0.00000 -0.00647 -0.00550 1.75311 A20 1.67805 0.00047 0.00000 0.00884 0.00874 1.68678 A21 2.13688 -0.00015 0.00000 -0.00024 -0.00047 2.13641 A22 1.19212 -0.00023 0.00000 -0.01315 -0.01338 1.17874 A23 1.16516 0.00052 0.00000 0.01533 0.01492 1.18008 A24 2.07151 -0.00014 0.00000 -0.00918 -0.00903 2.06248 A25 2.06386 -0.00022 0.00000 -0.00106 -0.00063 2.06324 A26 2.09510 0.00035 0.00000 0.00862 0.00788 2.10299 A27 1.78574 0.00015 0.00000 -0.00833 -0.00888 1.77686 A28 1.67044 0.00015 0.00000 0.01170 0.01152 1.68196 A29 2.07226 0.00033 0.00000 0.00750 0.00776 2.08002 A30 2.07519 -0.00021 0.00000 -0.00232 -0.00212 2.07307 A31 1.98770 -0.00013 0.00000 -0.00104 -0.00125 1.98645 A32 1.17702 0.00030 0.00000 0.02715 0.02690 1.20393 A33 1.75932 -0.00008 0.00000 0.01894 0.01796 1.77728 A34 1.75184 0.00023 0.00000 0.00408 0.00508 1.75692 A35 1.68016 0.00046 0.00000 0.00400 0.00387 1.68404 A36 2.09212 -0.00006 0.00000 -0.01468 -0.01474 2.07739 A37 2.07084 -0.00030 0.00000 0.00134 0.00132 2.07216 A38 1.98896 0.00005 0.00000 -0.00115 -0.00136 1.98760 D1 -0.30295 0.00000 0.00000 -0.01966 -0.01944 -0.32239 D2 -2.85341 0.00008 0.00000 -0.02651 -0.02676 -2.88016 D3 1.61649 0.00004 0.00000 -0.03054 -0.03040 1.58609 D4 1.66605 -0.00002 0.00000 -0.06280 -0.06294 1.60311 D5 -3.09404 0.00001 0.00000 -0.01354 -0.01297 -3.10701 D6 0.63869 0.00009 0.00000 -0.02039 -0.02029 0.61841 D7 -1.17460 0.00005 0.00000 -0.02441 -0.02393 -1.19853 D8 -1.12504 -0.00001 0.00000 -0.05667 -0.05647 -1.18151 D9 -2.32959 0.00001 0.00000 -0.01156 -0.01111 -2.34071 D10 1.40314 0.00009 0.00000 -0.01841 -0.01843 1.38471 D11 -0.41015 0.00005 0.00000 -0.02243 -0.02207 -0.43223 D12 -0.36059 -0.00001 0.00000 -0.05469 -0.05461 -0.41521 D13 0.34463 -0.00016 0.00000 -0.02620 -0.02621 0.31842 D14 2.92284 -0.00059 0.00000 -0.04961 -0.04934 2.87351 D15 -1.55969 -0.00012 0.00000 -0.02719 -0.02754 -1.58723 D16 3.13704 -0.00021 0.00000 -0.03365 -0.03409 3.10295 D17 -0.56793 -0.00064 0.00000 -0.05706 -0.05721 -0.62514 D18 1.23273 -0.00018 0.00000 -0.03464 -0.03542 1.19731 D19 2.36391 -0.00035 0.00000 -0.02694 -0.02740 2.33651 D20 -1.34106 -0.00079 0.00000 -0.05036 -0.05053 -1.39159 D21 0.45959 -0.00032 0.00000 -0.02794 -0.02873 0.43086 D22 3.06720 0.00034 0.00000 0.07677 0.07677 -3.13921 D23 -1.27766 0.00007 0.00000 0.05888 0.05898 -1.21868 D24 1.15221 0.00029 0.00000 0.07001 0.06962 1.22183 D25 -1.28044 0.00019 0.00000 0.06311 0.06324 -1.21720 D26 0.65787 -0.00008 0.00000 0.04521 0.04545 0.70333 D27 3.08775 0.00015 0.00000 0.05635 0.05609 -3.13935 D28 1.15112 0.00042 0.00000 0.07093 0.07055 1.22167 D29 3.08944 0.00015 0.00000 0.05303 0.05276 -3.14099 D30 -0.76387 0.00037 0.00000 0.06417 0.06340 -0.70048 D31 0.90309 -0.00016 0.00000 0.05914 0.05913 0.96222 D32 -1.21333 -0.00002 0.00000 0.05996 0.06000 -1.15333 D33 3.04870 0.00004 0.00000 0.06044 0.06046 3.10916 D34 0.93228 0.00018 0.00000 0.06126 0.06133 0.99360 D35 -1.21641 0.00017 0.00000 0.06274 0.06272 -1.15370 D36 2.95035 0.00031 0.00000 0.06356 0.06359 3.01394 D37 0.86072 -0.00020 0.00000 -0.04270 -0.04317 0.81755 D38 -1.03837 0.00066 0.00000 0.07965 0.07964 -0.95873 D39 3.09122 0.00067 0.00000 0.08747 0.08738 -3.10459 D40 1.06993 0.00046 0.00000 0.08678 0.08670 1.15662 D41 3.09131 0.00052 0.00000 0.08653 0.08653 -3.10535 D42 0.93771 0.00053 0.00000 0.09435 0.09427 1.03198 D43 -1.08358 0.00031 0.00000 0.09366 0.09359 -0.98999 D44 1.06916 0.00042 0.00000 0.08711 0.08713 1.15629 D45 -1.08443 0.00043 0.00000 0.09493 0.09486 -0.98957 D46 -3.10573 0.00022 0.00000 0.09424 0.09418 -3.01154 D47 -0.40952 0.00010 0.00000 -0.02317 -0.02281 -0.43234 D48 -2.33274 0.00023 0.00000 -0.00802 -0.00773 -2.34046 D49 1.40037 0.00030 0.00000 -0.01517 -0.01531 1.38506 D50 1.61717 -0.00014 0.00000 -0.02729 -0.02708 1.59009 D51 -0.30604 -0.00001 0.00000 -0.01214 -0.01200 -0.31803 D52 -2.85612 0.00006 0.00000 -0.01929 -0.01957 -2.87569 D53 -1.17553 -0.00006 0.00000 -0.02188 -0.02129 -1.19681 D54 -3.09874 0.00008 0.00000 -0.00673 -0.00620 -3.10494 D55 0.63437 0.00014 0.00000 -0.01387 -0.01378 0.62059 D56 0.45952 -0.00018 0.00000 -0.02757 -0.02837 0.43115 D57 2.35706 0.00002 0.00000 -0.01569 -0.01620 2.34086 D58 -1.34423 -0.00057 0.00000 -0.04424 -0.04443 -1.38867 D59 -1.55784 -0.00026 0.00000 -0.03350 -0.03382 -1.59166 D60 0.33970 -0.00005 0.00000 -0.02163 -0.02165 0.31805 D61 2.92159 -0.00065 0.00000 -0.05018 -0.04989 2.87171 D62 1.23637 -0.00033 0.00000 -0.04050 -0.04127 1.19510 D63 3.13390 -0.00012 0.00000 -0.02863 -0.02910 3.10480 D64 -0.56739 -0.00072 0.00000 -0.05717 -0.05734 -0.62472 D65 2.32364 0.00003 0.00000 -0.02555 -0.02661 2.29702 D66 -1.38117 -0.00007 0.00000 -0.01935 -0.01987 -1.40104 Item Value Threshold Converged? Maximum Force 0.000785 0.000450 NO RMS Force 0.000306 0.000300 NO Maximum Displacement 0.160108 0.001800 NO RMS Displacement 0.040287 0.001200 NO Predicted change in Energy=-5.335804D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.268502 0.386580 -0.311480 2 1 0 0.462080 1.444857 -0.319222 3 6 0 -0.074517 -0.208005 0.895395 4 1 0 0.147875 0.305707 1.814226 5 1 0 -0.032666 -1.278396 0.975581 6 6 0 -0.042173 -0.232538 -1.515893 7 1 0 0.201511 0.264124 -2.438544 8 1 0 0.008396 -1.304032 -1.572608 9 6 0 -2.405800 -0.683619 -0.337459 10 1 0 -2.603804 -1.741065 -0.327618 11 6 0 -2.093831 -0.063452 0.866087 12 1 0 -2.340165 -0.557196 1.789975 13 1 0 -2.137398 1.008422 0.922073 14 6 0 -2.061409 -0.091414 -1.545293 15 1 0 -2.283782 -0.608319 -2.462264 16 1 0 -2.107115 0.978609 -1.627194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075864 0.000000 3 C 1.388431 2.120185 0.000000 4 H 2.130661 2.438850 1.075922 0.000000 5 H 2.125882 3.055715 1.074206 1.801472 0.000000 6 C 1.389401 2.121307 2.411630 3.378686 2.702101 7 H 2.131639 2.439990 3.378498 4.253312 3.753726 8 H 2.125151 3.055028 2.701702 3.752514 2.548649 9 C 2.880606 3.571481 2.679742 3.482782 2.776616 10 H 3.574531 4.421517 3.200520 4.043329 2.919442 11 C 2.677650 3.195721 2.024693 2.461806 2.395095 12 H 3.480225 4.038503 2.460765 2.633540 2.551062 13 H 2.774292 2.913516 2.394970 2.551905 3.108423 14 C 2.679414 3.198652 3.149332 4.040422 3.446670 15 H 3.482793 4.043256 4.039180 5.003675 4.163569 16 H 2.779417 2.920436 3.450068 4.169071 4.021424 6 7 8 9 10 6 C 0.000000 7 H 1.075798 0.000000 8 H 1.074185 1.801736 0.000000 9 C 2.679349 3.480065 2.781878 0.000000 10 H 3.201500 4.043091 2.926531 1.075869 0.000000 11 C 3.148288 4.036891 3.450453 1.389407 2.121176 12 H 4.039175 5.001506 4.168989 2.132197 2.440339 13 H 3.445813 4.161517 4.021854 2.126373 3.055968 14 C 2.024375 2.458682 2.399017 1.388587 2.120913 15 H 2.462040 2.634085 2.555305 2.129637 2.437671 16 H 2.396508 2.549222 3.112686 2.125002 3.054869 11 12 13 14 15 11 C 0.000000 12 H 1.076119 0.000000 13 H 1.074219 1.801535 0.000000 14 C 2.411759 3.379152 2.702463 0.000000 15 H 3.377999 4.252920 3.753534 1.075861 0.000000 16 H 2.702317 3.753672 2.549621 1.074125 1.801913 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 1.412579 0.012104 0.279600 2 1 0 1.797901 0.014529 1.284092 3 6 0 0.990618 -1.196727 -0.257446 4 1 0 1.322815 -2.114957 0.194334 5 1 0 0.835886 -1.266135 -1.318181 6 6 0 0.968315 1.214799 -0.255740 7 1 0 1.280441 2.138140 0.199628 8 1 0 0.819132 1.282459 -1.317362 9 6 0 -1.413232 -0.012641 -0.279037 10 1 0 -1.802705 -0.017271 -1.281924 11 6 0 -0.967520 -1.214449 0.257107 12 1 0 -1.281686 -2.139113 -0.194920 13 1 0 -0.811402 -1.281225 1.317822 14 6 0 -0.990382 1.197201 0.255431 15 1 0 -1.323111 2.113603 -0.199516 16 1 0 -0.839541 1.268241 1.316536 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5919392 4.0247972 2.4693902 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6897619494 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "D:\Transition states\Tut part 2\b.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999830 -0.000016 0.001047 -0.018410 Ang= -2.11 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619311020 A.U. after 11 cycles NFock= 11 Conv=0.36D-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 -0.000182667 0.000604829 -0.000538003 2 1 0.000236243 -0.000003039 -0.000014327 3 6 -0.000193687 -0.000451714 0.000176533 4 1 -0.000187145 0.000156475 -0.000055722 5 1 0.000030870 -0.000040520 0.000105126 6 6 -0.000329332 -0.000050771 0.000338728 7 1 0.000117662 0.000136695 0.000029842 8 1 -0.000374644 -0.000101075 -0.000282147 9 6 0.000202623 -0.000508666 0.001130297 10 1 -0.000095328 0.000004098 -0.000016977 11 6 -0.000015748 0.000094328 -0.000237649 12 1 0.000037466 -0.000125673 -0.000248511 13 1 0.000021618 0.000032245 0.000122847 14 6 0.000315920 0.000163015 -0.000157727 15 1 0.000158244 -0.000020770 -0.000092655 16 1 0.000257905 0.000110544 -0.000259654 ------------------------------------------------------------------- Cartesian Forces: Max 0.001130297 RMS 0.000276225 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000660248 RMS 0.000128479 Search for a saddle point. Step number 22 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 12 13 14 15 16 17 18 19 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 --- -0.06373 0.00368 0.00805 0.00997 0.01237 Eigenvalues --- 0.01392 0.01597 0.01992 0.02344 0.02590 Eigenvalues --- 0.02809 0.03207 0.03394 0.03846 0.03948 Eigenvalues --- 0.05082 0.05611 0.05727 0.06072 0.06421 Eigenvalues --- 0.06495 0.06948 0.07416 0.07881 0.08106 Eigenvalues --- 0.09028 0.10103 0.13425 0.29964 0.34970 Eigenvalues --- 0.36971 0.38870 0.39038 0.39645 0.39680 Eigenvalues --- 0.39838 0.39881 0.40226 0.40461 0.40737 Eigenvalues --- 0.43442 0.49154 Eigenvectors required to have negative eigenvalues: R12 R7 R8 D54 R3 1 -0.53533 0.39266 0.21745 0.16627 0.15743 R15 R2 R14 D5 R9 1 0.15538 -0.14954 -0.14764 0.12875 0.12799 RFO step: Lambda0=1.008868082D-06 Lambda=-2.39753643D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00264016 RMS(Int)= 0.00000682 Iteration 2 RMS(Cart)= 0.00000547 RMS(Int)= 0.00000217 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000217 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03309 0.00004 0.00000 -0.00002 -0.00002 2.03307 R2 2.62375 0.00041 0.00000 0.00154 0.00154 2.62529 R3 2.62559 -0.00009 0.00000 -0.00026 -0.00026 2.62533 R4 5.44356 -0.00003 0.00000 -0.00296 -0.00296 5.44060 R5 2.03320 0.00002 0.00000 0.00008 0.00007 2.03327 R6 2.02996 0.00005 0.00000 0.00006 0.00006 2.03001 R7 3.82612 -0.00016 0.00000 -0.00802 -0.00802 3.81809 R8 4.65017 -0.00005 0.00000 -0.00687 -0.00687 4.64330 R9 4.97667 -0.00002 0.00000 -0.00429 -0.00428 4.97239 R10 2.03296 0.00006 0.00000 0.00038 0.00038 2.03334 R11 2.02992 0.00010 0.00000 0.00012 0.00012 2.03004 R12 3.82552 -0.00056 0.00000 -0.00750 -0.00750 3.81802 R13 2.03310 0.00001 0.00000 -0.00003 -0.00003 2.03307 R14 2.62560 -0.00036 0.00000 -0.00031 -0.00031 2.62529 R15 2.62405 0.00066 0.00000 0.00139 0.00139 2.62544 R16 2.03357 -0.00015 0.00000 -0.00026 -0.00026 2.03331 R17 2.02998 0.00004 0.00000 0.00004 0.00004 2.03002 R18 2.03308 0.00006 0.00000 0.00026 0.00026 2.03334 R19 2.02980 0.00012 0.00000 0.00023 0.00023 2.03004 A1 2.06230 0.00013 0.00000 0.00052 0.00052 2.06282 A2 2.06271 0.00001 0.00000 0.00007 0.00006 2.06277 A3 2.13226 0.00014 0.00000 0.00517 0.00517 2.13743 A4 2.10300 -0.00013 0.00000 0.00011 0.00011 2.10311 A5 1.18033 -0.00020 0.00000 -0.00130 -0.00130 1.17903 A6 1.17997 0.00004 0.00000 -0.00081 -0.00081 1.17915 A7 2.07920 -0.00006 0.00000 -0.00188 -0.00188 2.07732 A8 2.07371 0.00007 0.00000 0.00070 0.00070 2.07441 A9 1.77546 0.00006 0.00000 0.00221 0.00221 1.77767 A10 2.21960 0.00002 0.00000 0.00273 0.00273 2.22233 A11 1.98664 0.00001 0.00000 -0.00012 -0.00011 1.98653 A12 1.75628 -0.00007 0.00000 -0.00123 -0.00123 1.75505 A13 1.68210 -0.00002 0.00000 0.00137 0.00137 1.68347 A14 1.43774 -0.00006 0.00000 -0.00156 -0.00156 1.43617 A15 2.07955 -0.00014 0.00000 -0.00249 -0.00249 2.07705 A16 2.07114 0.00024 0.00000 0.00369 0.00369 2.07483 A17 1.77681 0.00003 0.00000 0.00084 0.00084 1.77765 A18 1.98730 -0.00003 0.00000 -0.00084 -0.00084 1.98646 A19 1.75311 0.00003 0.00000 0.00215 0.00216 1.75526 A20 1.68678 -0.00019 0.00000 -0.00365 -0.00365 1.68313 A21 2.13641 0.00008 0.00000 0.00121 0.00121 2.13762 A22 1.17874 0.00012 0.00000 0.00040 0.00040 1.17913 A23 1.18008 -0.00020 0.00000 -0.00098 -0.00098 1.17910 A24 2.06248 0.00002 0.00000 0.00030 0.00030 2.06278 A25 2.06324 0.00005 0.00000 -0.00038 -0.00038 2.06285 A26 2.10299 -0.00006 0.00000 0.00017 0.00016 2.10315 A27 1.77686 -0.00006 0.00000 0.00068 0.00067 1.77754 A28 1.68196 -0.00001 0.00000 0.00111 0.00111 1.68307 A29 2.08002 -0.00020 0.00000 -0.00277 -0.00277 2.07725 A30 2.07307 0.00012 0.00000 0.00167 0.00167 2.07474 A31 1.98645 0.00006 0.00000 0.00000 -0.00001 1.98644 A32 1.20393 -0.00011 0.00000 -0.00260 -0.00261 1.20132 A33 1.77728 0.00005 0.00000 0.00040 0.00040 1.77768 A34 1.75692 -0.00014 0.00000 -0.00181 -0.00181 1.75511 A35 1.68404 -0.00012 0.00000 -0.00096 -0.00096 1.68308 A36 2.07739 0.00006 0.00000 -0.00019 -0.00019 2.07720 A37 2.07216 0.00013 0.00000 0.00264 0.00264 2.07480 A38 1.98760 -0.00008 0.00000 -0.00116 -0.00117 1.98643 D1 -0.32239 0.00011 0.00000 0.00661 0.00661 -0.31578 D2 -2.88016 0.00007 0.00000 0.00904 0.00904 -2.87112 D3 1.58609 0.00004 0.00000 0.00579 0.00579 1.59188 D4 1.60311 0.00008 0.00000 0.00866 0.00866 1.61177 D5 -3.10701 0.00009 0.00000 0.00442 0.00442 -3.10259 D6 0.61841 0.00005 0.00000 0.00685 0.00685 0.62526 D7 -1.19853 0.00002 0.00000 0.00360 0.00360 -1.19493 D8 -1.18151 0.00007 0.00000 0.00647 0.00648 -1.17503 D9 -2.34071 0.00006 0.00000 0.00127 0.00127 -2.33944 D10 1.38471 0.00002 0.00000 0.00370 0.00370 1.38841 D11 -0.43223 -0.00002 0.00000 0.00045 0.00045 -0.43178 D12 -0.41521 0.00003 0.00000 0.00332 0.00333 -0.41188 D13 0.31842 -0.00003 0.00000 -0.00267 -0.00267 0.31575 D14 2.87351 0.00009 0.00000 -0.00229 -0.00229 2.87122 D15 -1.58723 -0.00004 0.00000 -0.00482 -0.00481 -1.59204 D16 3.10295 0.00001 0.00000 -0.00039 -0.00039 3.10257 D17 -0.62514 0.00013 0.00000 -0.00001 -0.00001 -0.62515 D18 1.19731 0.00001 0.00000 -0.00254 -0.00254 1.19477 D19 2.33651 0.00013 0.00000 0.00296 0.00296 2.33946 D20 -1.39159 0.00026 0.00000 0.00333 0.00333 -1.38826 D21 0.43086 0.00013 0.00000 0.00081 0.00081 0.43167 D22 -3.13921 -0.00004 0.00000 -0.00222 -0.00222 -3.14143 D23 -1.21868 0.00003 0.00000 -0.00191 -0.00191 -1.22058 D24 1.22183 0.00003 0.00000 -0.00099 -0.00099 1.22084 D25 -1.21720 -0.00001 0.00000 -0.00334 -0.00334 -1.22055 D26 0.70333 0.00005 0.00000 -0.00303 -0.00303 0.70030 D27 -3.13935 0.00005 0.00000 -0.00212 -0.00212 -3.14146 D28 1.22167 -0.00004 0.00000 -0.00080 -0.00080 1.22087 D29 -3.14099 0.00003 0.00000 -0.00049 -0.00048 -3.14147 D30 -0.70048 0.00003 0.00000 0.00043 0.00043 -0.70005 D31 0.96222 0.00010 0.00000 -0.00257 -0.00257 0.95965 D32 -1.15333 -0.00001 0.00000 -0.00486 -0.00485 -1.15819 D33 3.10916 0.00003 0.00000 -0.00428 -0.00427 3.10488 D34 0.99360 -0.00008 0.00000 -0.00656 -0.00656 0.98705 D35 -1.15370 0.00002 0.00000 -0.00430 -0.00430 -1.15800 D36 3.01394 -0.00009 0.00000 -0.00658 -0.00658 3.00735 D37 0.81755 0.00011 0.00000 0.00500 0.00499 0.82254 D38 -0.95873 -0.00008 0.00000 -0.00062 -0.00062 -0.95935 D39 -3.10459 -0.00012 0.00000 0.00012 0.00012 -3.10447 D40 1.15662 0.00003 0.00000 0.00197 0.00197 1.15860 D41 -3.10535 0.00005 0.00000 0.00098 0.00098 -3.10436 D42 1.03198 0.00001 0.00000 0.00172 0.00172 1.03370 D43 -0.98999 0.00016 0.00000 0.00357 0.00357 -0.98642 D44 1.15629 0.00012 0.00000 0.00234 0.00234 1.15863 D45 -0.98957 0.00009 0.00000 0.00308 0.00308 -0.98649 D46 -3.01154 0.00024 0.00000 0.00493 0.00493 -3.00661 D47 -0.43234 -0.00008 0.00000 0.00059 0.00060 -0.43174 D48 -2.34046 -0.00009 0.00000 0.00091 0.00091 -2.33955 D49 1.38506 -0.00008 0.00000 0.00293 0.00294 1.38800 D50 1.59009 0.00006 0.00000 0.00209 0.00209 1.59218 D51 -0.31803 0.00005 0.00000 0.00241 0.00241 -0.31563 D52 -2.87569 0.00006 0.00000 0.00443 0.00443 -2.87126 D53 -1.19681 0.00003 0.00000 0.00192 0.00192 -1.19489 D54 -3.10494 0.00002 0.00000 0.00224 0.00224 -3.10270 D55 0.62059 0.00003 0.00000 0.00426 0.00426 0.62485 D56 0.43115 0.00005 0.00000 0.00051 0.00051 0.43166 D57 2.34086 -0.00007 0.00000 -0.00151 -0.00151 2.33935 D58 -1.38867 0.00012 0.00000 0.00046 0.00046 -1.38821 D59 -1.59166 0.00004 0.00000 -0.00058 -0.00058 -1.59224 D60 0.31805 -0.00007 0.00000 -0.00260 -0.00260 0.31545 D61 2.87171 0.00011 0.00000 -0.00063 -0.00062 2.87108 D62 1.19510 0.00007 0.00000 -0.00028 -0.00028 1.19482 D63 3.10480 -0.00005 0.00000 -0.00229 -0.00229 3.10251 D64 -0.62472 0.00013 0.00000 -0.00032 -0.00032 -0.62505 D65 2.29702 -0.00001 0.00000 0.00242 0.00242 2.29944 D66 -1.40104 0.00000 0.00000 0.00108 0.00109 -1.39996 Item Value Threshold Converged? Maximum Force 0.000660 0.000450 NO RMS Force 0.000128 0.000300 YES Maximum Displacement 0.012720 0.001800 NO RMS Displacement 0.002640 0.001200 NO Predicted change in Energy=-1.149646D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.267973 0.386211 -0.312388 2 1 0 0.466916 1.443474 -0.321143 3 6 0 -0.077090 -0.206688 0.895672 4 1 0 0.143980 0.310488 1.812922 5 1 0 -0.032629 -1.276735 0.979375 6 6 0 -0.044507 -0.232743 -1.516261 7 1 0 0.201510 0.264820 -2.438039 8 1 0 0.001665 -1.304336 -1.576017 9 6 0 -2.404779 -0.683686 -0.336755 10 1 0 -2.603932 -1.740909 -0.327852 11 6 0 -2.092330 -0.064601 0.867034 12 1 0 -2.338369 -0.561844 1.788960 13 1 0 -2.138287 1.007006 0.926502 14 6 0 -2.059728 -0.090920 -1.544971 15 1 0 -2.280788 -0.608387 -2.462102 16 1 0 -2.103899 0.979112 -1.629176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075854 0.000000 3 C 1.389246 2.121230 0.000000 4 H 2.130270 2.437659 1.075961 0.000000 5 H 2.127065 3.056213 1.074237 1.801463 0.000000 6 C 1.389266 2.121218 2.412294 3.378475 2.705229 7 H 2.130152 2.437399 3.378397 4.251596 3.756319 8 H 2.127352 3.056408 2.705601 3.756703 2.555771 9 C 2.879041 3.573750 2.676666 3.479320 2.776869 10 H 3.573894 4.423851 3.199340 4.042545 2.921626 11 C 2.676807 3.199344 2.020446 2.456925 2.392543 12 H 3.479581 4.042705 2.457129 2.631273 2.546161 13 H 2.776747 2.921337 2.392183 2.545510 3.106778 14 C 2.676772 3.199383 3.146584 4.036447 3.447842 15 H 3.479466 4.042737 4.036371 4.999967 4.164694 16 H 2.776912 2.921588 3.448034 4.165101 4.022879 6 7 8 9 10 6 C 0.000000 7 H 1.075996 0.000000 8 H 1.074250 1.801463 0.000000 9 C 2.676840 3.479627 2.777039 0.000000 10 H 3.199616 4.043062 2.921925 1.075854 0.000000 11 C 3.146737 4.036550 3.448225 1.389244 2.121202 12 H 4.036657 5.000188 4.165348 2.130239 2.437542 13 H 3.447896 4.164809 4.022971 2.127270 3.056349 14 C 2.020409 2.457095 2.392212 1.389323 2.121321 15 H 2.456965 2.631515 2.545404 2.130293 2.437633 16 H 2.392163 2.545464 3.106503 2.127388 3.056468 11 12 13 14 15 11 C 0.000000 12 H 1.075979 0.000000 13 H 1.074239 1.801431 0.000000 14 C 2.412370 3.378536 2.705512 0.000000 15 H 3.378516 4.251707 3.756653 1.075997 0.000000 16 H 2.705649 3.756751 2.556062 1.074249 1.801447 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 1.412484 -0.001360 0.277684 2 1 0 1.804049 -0.001781 1.279751 3 6 0 0.975849 -1.207037 -0.256823 4 1 0 1.298468 -2.127094 0.198264 5 1 0 0.821849 -1.278357 -1.317569 6 6 0 0.978214 1.205256 -0.256682 7 1 0 1.302785 2.124500 0.198742 8 1 0 0.824131 1.277413 -1.317373 9 6 0 -1.412481 0.001260 -0.277688 10 1 0 -1.804243 0.001530 -1.279679 11 6 0 -0.978218 -1.205273 0.256813 12 1 0 -1.302749 -2.124669 -0.198294 13 1 0 -0.823925 -1.277141 1.317482 14 6 0 -0.975884 1.207095 0.256692 15 1 0 -1.298546 2.127036 -0.198684 16 1 0 -0.821607 1.278920 1.317377 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906965 4.0338109 2.4717022 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7608439429 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "D:\Transition states\Tut part 2\b.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.000011 -0.000524 0.005065 Ang= 0.58 deg. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619322436 A.U. after 10 cycles NFock= 10 Conv=0.43D-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 -0.000020770 0.000047764 0.000007478 2 1 0.000008802 -0.000000468 -0.000002020 3 6 0.000020756 -0.000042949 -0.000014184 4 1 0.000020436 0.000020179 0.000005995 5 1 -0.000030213 -0.000008710 0.000026065 6 6 -0.000003243 -0.000012778 -0.000015254 7 1 -0.000000228 -0.000000160 0.000001874 8 1 0.000005286 0.000005114 0.000009951 9 6 -0.000001240 -0.000000922 -0.000046632 10 1 -0.000002093 0.000003399 -0.000008255 11 6 0.000020605 0.000022336 -0.000007405 12 1 -0.000005275 -0.000018165 -0.000003029 13 1 -0.000003807 0.000002998 -0.000002230 14 6 0.000016713 -0.000004384 0.000022103 15 1 -0.000016295 -0.000007457 0.000013736 16 1 -0.000009434 -0.000005795 0.000011807 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047764 RMS 0.000016840 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000048009 RMS 0.000007972 Search for a saddle point. Step number 23 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 12 13 14 15 16 17 18 19 21 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 --- -0.06379 0.00368 0.00945 0.01000 0.01247 Eigenvalues --- 0.01432 0.01603 0.02112 0.02421 0.02651 Eigenvalues --- 0.02802 0.03200 0.03275 0.03929 0.04062 Eigenvalues --- 0.04621 0.05642 0.05707 0.06070 0.06413 Eigenvalues --- 0.06615 0.06942 0.07500 0.07965 0.08107 Eigenvalues --- 0.09118 0.10148 0.13423 0.30044 0.34976 Eigenvalues --- 0.36974 0.38870 0.39039 0.39656 0.39681 Eigenvalues --- 0.39838 0.39882 0.40231 0.40461 0.40762 Eigenvalues --- 0.43510 0.49122 Eigenvectors required to have negative eigenvalues: R12 R7 R8 D54 R15 1 -0.53159 0.39693 0.22531 0.16604 0.15611 R3 R2 R14 D5 R9 1 0.15583 -0.15205 -0.14853 0.13089 0.12913 RFO step: Lambda0=9.245361074D-10 Lambda=-9.87216033D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00020100 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03307 0.00000 0.00000 0.00000 0.00000 2.03306 R2 2.62529 0.00001 0.00000 0.00003 0.00003 2.62533 R3 2.62533 0.00001 0.00000 0.00004 0.00004 2.62537 R4 5.44060 0.00000 0.00000 -0.00003 -0.00003 5.44057 R5 2.03327 0.00001 0.00000 0.00006 0.00006 2.03333 R6 2.03001 0.00001 0.00000 0.00001 0.00001 2.03002 R7 3.81809 0.00000 0.00000 -0.00002 -0.00002 3.81807 R8 4.64330 -0.00001 0.00000 -0.00007 -0.00007 4.64323 R9 4.97239 0.00001 0.00000 0.00082 0.00082 4.97320 R10 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 R11 2.03004 -0.00001 0.00000 -0.00002 -0.00002 2.03002 R12 3.81802 0.00000 0.00000 -0.00007 -0.00007 3.81795 R13 2.03307 0.00000 0.00000 -0.00001 -0.00001 2.03306 R14 2.62529 0.00001 0.00000 0.00006 0.00006 2.62535 R15 2.62544 -0.00005 0.00000 -0.00011 -0.00011 2.62533 R16 2.03331 0.00001 0.00000 0.00001 0.00001 2.03332 R17 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R18 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 R19 2.03004 -0.00001 0.00000 -0.00002 -0.00002 2.03002 A1 2.06282 0.00000 0.00000 0.00004 0.00004 2.06286 A2 2.06277 0.00001 0.00000 0.00003 0.00003 2.06280 A3 2.13743 0.00000 0.00000 0.00027 0.00027 2.13770 A4 2.10311 -0.00001 0.00000 0.00003 0.00003 2.10314 A5 1.17903 0.00000 0.00000 0.00011 0.00011 1.17914 A6 1.17915 -0.00001 0.00000 -0.00009 -0.00009 1.17906 A7 2.07732 -0.00001 0.00000 -0.00027 -0.00027 2.07705 A8 2.07441 0.00003 0.00000 0.00040 0.00040 2.07480 A9 1.77767 -0.00001 0.00000 -0.00004 -0.00004 1.77763 A10 2.22233 -0.00001 0.00000 -0.00003 -0.00003 2.22230 A11 1.98653 -0.00001 0.00000 -0.00003 -0.00003 1.98650 A12 1.75505 0.00001 0.00000 0.00026 0.00026 1.75531 A13 1.68347 -0.00001 0.00000 -0.00038 -0.00038 1.68309 A14 1.43617 -0.00002 0.00000 -0.00060 -0.00060 1.43557 A15 2.07705 0.00000 0.00000 0.00001 0.00001 2.07707 A16 2.07483 0.00000 0.00000 -0.00010 -0.00010 2.07473 A17 1.77765 0.00000 0.00000 -0.00001 -0.00001 1.77764 A18 1.98646 0.00000 0.00000 0.00006 0.00006 1.98652 A19 1.75526 0.00000 0.00000 0.00001 0.00001 1.75527 A20 1.68313 0.00000 0.00000 0.00005 0.00005 1.68318 A21 2.13762 0.00000 0.00000 0.00002 0.00002 2.13764 A22 1.17913 -0.00001 0.00000 -0.00002 -0.00002 1.17911 A23 1.17910 0.00000 0.00000 -0.00001 -0.00001 1.17909 A24 2.06278 0.00001 0.00000 0.00006 0.00006 2.06284 A25 2.06285 0.00000 0.00000 -0.00004 -0.00004 2.06281 A26 2.10315 0.00000 0.00000 -0.00002 -0.00002 2.10313 A27 1.77754 0.00001 0.00000 0.00013 0.00013 1.77767 A28 1.68307 0.00001 0.00000 0.00007 0.00007 1.68314 A29 2.07725 -0.00001 0.00000 -0.00015 -0.00015 2.07710 A30 2.07474 0.00000 0.00000 -0.00002 -0.00002 2.07472 A31 1.98644 0.00001 0.00000 0.00007 0.00007 1.98652 A32 1.20132 0.00000 0.00000 -0.00015 -0.00015 1.20117 A33 1.77768 0.00001 0.00000 -0.00007 -0.00007 1.77762 A34 1.75511 0.00001 0.00000 0.00021 0.00021 1.75532 A35 1.68308 0.00000 0.00000 0.00015 0.00015 1.68323 A36 2.07720 -0.00001 0.00000 -0.00018 -0.00018 2.07702 A37 2.07480 0.00000 0.00000 -0.00007 -0.00007 2.07473 A38 1.98643 0.00001 0.00000 0.00009 0.00009 1.98653 D1 -0.31578 0.00000 0.00000 0.00027 0.00027 -0.31551 D2 -2.87112 -0.00001 0.00000 0.00011 0.00011 -2.87101 D3 1.59188 0.00000 0.00000 0.00045 0.00045 1.59233 D4 1.61177 0.00000 0.00000 0.00066 0.00066 1.61243 D5 -3.10259 0.00000 0.00000 -0.00003 -0.00003 -3.10262 D6 0.62526 -0.00001 0.00000 -0.00019 -0.00019 0.62507 D7 -1.19493 0.00000 0.00000 0.00015 0.00015 -1.19478 D8 -1.17503 0.00000 0.00000 0.00036 0.00036 -1.17468 D9 -2.33944 0.00000 0.00000 -0.00008 -0.00008 -2.33951 D10 1.38841 -0.00001 0.00000 -0.00023 -0.00023 1.38818 D11 -0.43178 0.00000 0.00000 0.00010 0.00010 -0.43167 D12 -0.41188 0.00000 0.00000 0.00031 0.00031 -0.41157 D13 0.31575 0.00000 0.00000 -0.00018 -0.00018 0.31557 D14 2.87122 0.00000 0.00000 -0.00020 -0.00020 2.87102 D15 -1.59204 -0.00001 0.00000 -0.00019 -0.00019 -1.59223 D16 3.10257 0.00000 0.00000 0.00013 0.00013 3.10269 D17 -0.62515 0.00000 0.00000 0.00010 0.00010 -0.62505 D18 1.19477 0.00000 0.00000 0.00012 0.00012 1.19489 D19 2.33946 0.00000 0.00000 0.00009 0.00009 2.33955 D20 -1.38826 -0.00001 0.00000 0.00007 0.00007 -1.38819 D21 0.43167 -0.00001 0.00000 0.00008 0.00008 0.43175 D22 -3.14143 0.00000 0.00000 -0.00031 -0.00031 3.14145 D23 -1.22058 0.00000 0.00000 -0.00025 -0.00025 -1.22084 D24 1.22084 0.00000 0.00000 -0.00025 -0.00025 1.22059 D25 -1.22055 0.00000 0.00000 -0.00026 -0.00026 -1.22081 D26 0.70030 0.00001 0.00000 -0.00020 -0.00020 0.70010 D27 -3.14146 0.00000 0.00000 -0.00020 -0.00020 3.14152 D28 1.22087 0.00000 0.00000 -0.00024 -0.00024 1.22063 D29 -3.14147 0.00000 0.00000 -0.00018 -0.00018 3.14153 D30 -0.70005 0.00000 0.00000 -0.00018 -0.00018 -0.70023 D31 0.95965 0.00001 0.00000 -0.00026 -0.00026 0.95940 D32 -1.15819 0.00001 0.00000 -0.00029 -0.00029 -1.15848 D33 3.10488 -0.00001 0.00000 -0.00047 -0.00047 3.10441 D34 0.98705 0.00000 0.00000 -0.00051 -0.00051 0.98654 D35 -1.15800 -0.00001 0.00000 -0.00054 -0.00054 -1.15854 D36 3.00735 -0.00001 0.00000 -0.00058 -0.00058 3.00677 D37 0.82254 0.00001 0.00000 0.00038 0.00038 0.82292 D38 -0.95935 0.00000 0.00000 -0.00023 -0.00023 -0.95958 D39 -3.10447 0.00001 0.00000 -0.00010 -0.00010 -3.10457 D40 1.15860 0.00000 0.00000 -0.00028 -0.00028 1.15831 D41 -3.10436 0.00000 0.00000 -0.00025 -0.00025 -3.10461 D42 1.03370 0.00001 0.00000 -0.00011 -0.00011 1.03359 D43 -0.98642 0.00000 0.00000 -0.00029 -0.00029 -0.98671 D44 1.15863 -0.00001 0.00000 -0.00032 -0.00032 1.15831 D45 -0.98649 0.00000 0.00000 -0.00019 -0.00019 -0.98668 D46 -3.00661 -0.00001 0.00000 -0.00037 -0.00037 -3.00698 D47 -0.43174 -0.00001 0.00000 0.00007 0.00007 -0.43168 D48 -2.33955 0.00000 0.00000 0.00008 0.00008 -2.33947 D49 1.38800 0.00000 0.00000 0.00023 0.00023 1.38823 D50 1.59218 -0.00001 0.00000 0.00007 0.00007 1.59225 D51 -0.31563 0.00000 0.00000 0.00009 0.00009 -0.31554 D52 -2.87126 0.00000 0.00000 0.00023 0.00023 -2.87103 D53 -1.19489 -0.00001 0.00000 0.00008 0.00008 -1.19481 D54 -3.10270 0.00000 0.00000 0.00010 0.00010 -3.10260 D55 0.62485 0.00000 0.00000 0.00025 0.00025 0.62510 D56 0.43166 0.00000 0.00000 0.00009 0.00009 0.43175 D57 2.33935 0.00001 0.00000 0.00023 0.00023 2.33958 D58 -1.38821 0.00000 0.00000 -0.00003 -0.00003 -1.38823 D59 -1.59224 0.00000 0.00000 0.00006 0.00006 -1.59218 D60 0.31545 0.00000 0.00000 0.00020 0.00020 0.31565 D61 2.87108 -0.00001 0.00000 -0.00006 -0.00006 2.87102 D62 1.19482 0.00000 0.00000 0.00007 0.00007 1.19489 D63 3.10251 0.00001 0.00000 0.00021 0.00021 3.10272 D64 -0.62505 -0.00001 0.00000 -0.00005 -0.00005 -0.62510 D65 2.29944 0.00000 0.00000 0.00017 0.00017 2.29961 D66 -1.39996 0.00000 0.00000 0.00000 0.00000 -1.39995 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000956 0.001800 YES RMS Displacement 0.000201 0.001200 YES Predicted change in Energy=-4.889887D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3892 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3893 -DE/DX = 0.0 ! ! R4 R(1,9) 2.879 -DE/DX = 0.0 ! ! R5 R(3,4) 1.076 -DE/DX = 0.0 ! ! R6 R(3,5) 1.0742 -DE/DX = 0.0 ! ! R7 R(3,11) 2.0204 -DE/DX = 0.0 ! ! R8 R(3,12) 2.4571 -DE/DX = 0.0 ! ! R9 R(4,12) 2.6313 -DE/DX = 0.0 ! ! R10 R(6,7) 1.076 -DE/DX = 0.0 ! ! R11 R(6,8) 1.0742 -DE/DX = 0.0 ! ! R12 R(6,14) 2.0204 -DE/DX = 0.0 ! ! R13 R(9,10) 1.0759 -DE/DX = 0.0 ! ! R14 R(9,11) 1.3892 -DE/DX = 0.0 ! ! R15 R(9,14) 1.3893 -DE/DX = 0.0 ! ! R16 R(11,12) 1.076 -DE/DX = 0.0 ! ! R17 R(11,13) 1.0742 -DE/DX = 0.0 ! ! R18 R(14,15) 1.076 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0742 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1908 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.1881 -DE/DX = 0.0 ! ! A3 A(2,1,9) 122.4656 -DE/DX = 0.0 ! ! A4 A(3,1,6) 120.4994 -DE/DX = 0.0 ! ! A5 A(3,1,9) 67.5534 -DE/DX = 0.0 ! ! A6 A(6,1,9) 67.5606 -DE/DX = 0.0 ! ! A7 A(1,3,4) 119.0217 -DE/DX = 0.0 ! ! A8 A(1,3,5) 118.8547 -DE/DX = 0.0 ! ! A9 A(1,3,11) 101.8531 -DE/DX = 0.0 ! ! A10 A(1,3,12) 127.33 -DE/DX = 0.0 ! ! A11 A(4,3,5) 113.8197 -DE/DX = 0.0 ! ! A12 A(4,3,11) 100.557 -DE/DX = 0.0 ! ! A13 A(5,3,11) 96.4558 -DE/DX = 0.0 ! ! A14 A(5,3,12) 82.2868 -DE/DX = 0.0 ! ! A15 A(1,6,7) 119.0063 -DE/DX = 0.0 ! ! A16 A(1,6,8) 118.8788 -DE/DX = 0.0 ! ! A17 A(1,6,14) 101.8521 -DE/DX = 0.0 ! ! A18 A(7,6,8) 113.8158 -DE/DX = 0.0 ! ! A19 A(7,6,14) 100.5691 -DE/DX = 0.0 ! ! A20 A(8,6,14) 96.4364 -DE/DX = 0.0 ! ! A21 A(1,9,10) 122.4768 -DE/DX = 0.0 ! ! A22 A(1,9,11) 67.5593 -DE/DX = 0.0 ! ! A23 A(1,9,14) 67.5575 -DE/DX = 0.0 ! ! A24 A(10,9,11) 118.1884 -DE/DX = 0.0 ! ! A25 A(10,9,14) 118.1928 -DE/DX = 0.0 ! ! A26 A(11,9,14) 120.5017 -DE/DX = 0.0 ! ! A27 A(3,11,9) 101.8453 -DE/DX = 0.0 ! ! A28 A(3,11,13) 96.4328 -DE/DX = 0.0 ! ! A29 A(9,11,12) 119.0176 -DE/DX = 0.0 ! ! A30 A(9,11,13) 118.8738 -DE/DX = 0.0 ! ! A31 A(12,11,13) 113.8149 -DE/DX = 0.0 ! ! A32 A(4,12,11) 68.8305 -DE/DX = 0.0 ! ! A33 A(6,14,9) 101.8538 -DE/DX = 0.0 ! ! A34 A(6,14,15) 100.5605 -DE/DX = 0.0 ! ! A35 A(6,14,16) 96.4333 -DE/DX = 0.0 ! ! A36 A(9,14,15) 119.0146 -DE/DX = 0.0 ! ! A37 A(9,14,16) 118.8775 -DE/DX = 0.0 ! ! A38 A(15,14,16) 113.8142 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -18.0931 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -164.5032 -DE/DX = 0.0 ! ! D3 D(2,1,3,11) 91.2078 -DE/DX = 0.0 ! ! D4 D(2,1,3,12) 92.3477 -DE/DX = 0.0 ! ! D5 D(6,1,3,4) -177.7653 -DE/DX = 0.0 ! ! D6 D(6,1,3,5) 35.8246 -DE/DX = 0.0 ! ! D7 D(6,1,3,11) -68.4644 -DE/DX = 0.0 ! ! D8 D(6,1,3,12) -67.3245 -DE/DX = 0.0 ! ! D9 D(9,1,3,4) -134.0398 -DE/DX = 0.0 ! ! D10 D(9,1,3,5) 79.5501 -DE/DX = 0.0 ! ! D11 D(9,1,3,11) -24.7389 -DE/DX = 0.0 ! ! D12 D(9,1,3,12) -23.599 -DE/DX = 0.0 ! ! D13 D(2,1,6,7) 18.0911 -DE/DX = 0.0 ! ! D14 D(2,1,6,8) 164.5087 -DE/DX = 0.0 ! ! D15 D(2,1,6,14) -91.2174 -DE/DX = 0.0 ! ! D16 D(3,1,6,7) 177.7639 -DE/DX = 0.0 ! ! D17 D(3,1,6,8) -35.8186 -DE/DX = 0.0 ! ! D18 D(3,1,6,14) 68.4554 -DE/DX = 0.0 ! ! D19 D(9,1,6,7) 134.0412 -DE/DX = 0.0 ! ! D20 D(9,1,6,8) -79.5412 -DE/DX = 0.0 ! ! D21 D(9,1,6,14) 24.7327 -DE/DX = 0.0 ! ! D22 D(2,1,9,10) 180.0095 -DE/DX = 0.0 ! ! D23 D(2,1,9,11) -69.9343 -DE/DX = 0.0 ! ! D24 D(2,1,9,14) 69.949 -DE/DX = 0.0 ! ! D25 D(3,1,9,10) -69.9321 -DE/DX = 0.0 ! ! D26 D(3,1,9,11) 40.1241 -DE/DX = 0.0 ! ! D27 D(3,1,9,14) 180.0073 -DE/DX = 0.0 ! ! D28 D(6,1,9,10) 69.9507 -DE/DX = 0.0 ! ! D29 D(6,1,9,11) 180.0069 -DE/DX = 0.0 ! ! D30 D(6,1,9,14) -40.1099 -DE/DX = 0.0 ! ! D31 D(1,3,11,9) 54.9839 -DE/DX = 0.0 ! ! D32 D(1,3,11,13) -66.3592 -DE/DX = 0.0 ! ! D33 D(4,3,11,9) 177.8967 -DE/DX = 0.0 ! ! D34 D(4,3,11,13) 56.5536 -DE/DX = 0.0 ! ! D35 D(5,3,11,9) -66.3483 -DE/DX = 0.0 ! ! D36 D(5,3,11,13) 172.3086 -DE/DX = 0.0 ! ! D37 D(11,4,12,3) 47.1283 -DE/DX = 0.0 ! ! D38 D(1,6,14,9) -54.9667 -DE/DX = 0.0 ! ! D39 D(1,6,14,15) -177.8733 -DE/DX = 0.0 ! ! D40 D(1,6,14,16) 66.3826 -DE/DX = 0.0 ! ! D41 D(7,6,14,9) -177.8669 -DE/DX = 0.0 ! ! D42 D(7,6,14,15) 59.2265 -DE/DX = 0.0 ! ! D43 D(7,6,14,16) -56.5176 -DE/DX = 0.0 ! ! D44 D(8,6,14,9) 66.3846 -DE/DX = 0.0 ! ! D45 D(8,6,14,15) -56.5219 -DE/DX = 0.0 ! ! D46 D(8,6,14,16) -172.266 -DE/DX = 0.0 ! ! D47 D(1,9,11,3) -24.7371 -DE/DX = 0.0 ! ! D48 D(1,9,11,12) -134.0466 -DE/DX = 0.0 ! ! D49 D(1,9,11,13) 79.5265 -DE/DX = 0.0 ! ! D50 D(10,9,11,3) 91.2254 -DE/DX = 0.0 ! ! D51 D(10,9,11,12) -18.0841 -DE/DX = 0.0 ! ! D52 D(10,9,11,13) -164.5111 -DE/DX = 0.0 ! ! D53 D(14,9,11,3) -68.4622 -DE/DX = 0.0 ! ! D54 D(14,9,11,12) -177.7716 -DE/DX = 0.0 ! ! D55 D(14,9,11,13) 35.8014 -DE/DX = 0.0 ! ! D56 D(1,9,14,6) 24.7324 -DE/DX = 0.0 ! ! D57 D(1,9,14,15) 134.0349 -DE/DX = 0.0 ! ! D58 D(1,9,14,16) -79.5384 -DE/DX = 0.0 ! ! D59 D(10,9,14,6) -91.2285 -DE/DX = 0.0 ! ! D60 D(10,9,14,15) 18.0741 -DE/DX = 0.0 ! ! D61 D(10,9,14,16) 164.5008 -DE/DX = 0.0 ! ! D62 D(11,9,14,6) 68.4582 -DE/DX = 0.0 ! ! D63 D(11,9,14,15) 177.7607 -DE/DX = 0.0 ! ! D64 D(11,9,14,16) -35.8126 -DE/DX = 0.0 ! ! D65 D(9,11,12,4) 131.7482 -DE/DX = 0.0 ! ! D66 D(13,11,12,4) -80.2115 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.267973 0.386211 -0.312388 2 1 0 0.466916 1.443474 -0.321143 3 6 0 -0.077090 -0.206688 0.895672 4 1 0 0.143980 0.310488 1.812922 5 1 0 -0.032629 -1.276735 0.979375 6 6 0 -0.044507 -0.232743 -1.516261 7 1 0 0.201510 0.264820 -2.438039 8 1 0 0.001665 -1.304336 -1.576017 9 6 0 -2.404779 -0.683686 -0.336755 10 1 0 -2.603932 -1.740909 -0.327852 11 6 0 -2.092330 -0.064601 0.867034 12 1 0 -2.338369 -0.561844 1.788960 13 1 0 -2.138287 1.007006 0.926502 14 6 0 -2.059728 -0.090920 -1.544971 15 1 0 -2.280788 -0.608387 -2.462102 16 1 0 -2.103899 0.979112 -1.629176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075854 0.000000 3 C 1.389246 2.121230 0.000000 4 H 2.130270 2.437659 1.075961 0.000000 5 H 2.127065 3.056213 1.074237 1.801463 0.000000 6 C 1.389266 2.121218 2.412294 3.378475 2.705229 7 H 2.130152 2.437399 3.378397 4.251596 3.756319 8 H 2.127352 3.056408 2.705601 3.756703 2.555771 9 C 2.879041 3.573750 2.676666 3.479320 2.776869 10 H 3.573894 4.423851 3.199340 4.042545 2.921626 11 C 2.676807 3.199344 2.020446 2.456925 2.392543 12 H 3.479581 4.042705 2.457129 2.631273 2.546161 13 H 2.776747 2.921337 2.392183 2.545510 3.106778 14 C 2.676772 3.199383 3.146584 4.036447 3.447842 15 H 3.479466 4.042737 4.036371 4.999967 4.164694 16 H 2.776912 2.921588 3.448034 4.165101 4.022879 6 7 8 9 10 6 C 0.000000 7 H 1.075996 0.000000 8 H 1.074250 1.801463 0.000000 9 C 2.676840 3.479627 2.777039 0.000000 10 H 3.199616 4.043062 2.921925 1.075854 0.000000 11 C 3.146737 4.036550 3.448225 1.389244 2.121202 12 H 4.036657 5.000188 4.165348 2.130239 2.437542 13 H 3.447896 4.164809 4.022971 2.127270 3.056349 14 C 2.020409 2.457095 2.392212 1.389323 2.121321 15 H 2.456965 2.631515 2.545404 2.130293 2.437633 16 H 2.392163 2.545464 3.106503 2.127388 3.056468 11 12 13 14 15 11 C 0.000000 12 H 1.075979 0.000000 13 H 1.074239 1.801431 0.000000 14 C 2.412370 3.378536 2.705512 0.000000 15 H 3.378516 4.251707 3.756653 1.075997 0.000000 16 H 2.705649 3.756751 2.556062 1.074249 1.801447 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 1.412484 -0.001360 0.277684 2 1 0 1.804049 -0.001781 1.279751 3 6 0 0.975849 -1.207037 -0.256823 4 1 0 1.298468 -2.127094 0.198264 5 1 0 0.821849 -1.278357 -1.317569 6 6 0 0.978214 1.205256 -0.256682 7 1 0 1.302785 2.124500 0.198742 8 1 0 0.824131 1.277413 -1.317373 9 6 0 -1.412481 0.001260 -0.277688 10 1 0 -1.804243 0.001530 -1.279679 11 6 0 -0.978218 -1.205273 0.256813 12 1 0 -1.302749 -2.124669 -0.198294 13 1 0 -0.823925 -1.277141 1.317482 14 6 0 -0.975884 1.207095 0.256692 15 1 0 -1.298546 2.127036 -0.198684 16 1 0 -0.821607 1.278920 1.317377 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906965 4.0338109 2.4717022 ********************************************************************** 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 -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15036 Alpha occ. eigenvalues -- -11.15033 -1.10054 -1.03225 -0.95523 -0.87202 Alpha occ. eigenvalues -- -0.76461 -0.74766 -0.65470 -0.63083 -0.60682 Alpha occ. eigenvalues -- -0.57222 -0.52888 -0.50791 -0.50754 -0.50300 Alpha occ. eigenvalues -- -0.47900 -0.33711 -0.28106 Alpha virt. eigenvalues -- 0.14414 0.20678 0.28003 0.28799 0.30971 Alpha virt. eigenvalues -- 0.32783 0.33096 0.34109 0.37757 0.38021 Alpha virt. eigenvalues -- 0.38455 0.38824 0.41867 0.53030 0.53981 Alpha virt. eigenvalues -- 0.57311 0.57355 0.88001 0.88842 0.89367 Alpha virt. eigenvalues -- 0.93603 0.97945 0.98263 1.06960 1.07133 Alpha virt. eigenvalues -- 1.07490 1.09163 1.12128 1.14696 1.20026 Alpha virt. eigenvalues -- 1.26121 1.28949 1.29573 1.31545 1.33178 Alpha virt. eigenvalues -- 1.34291 1.38373 1.40630 1.41958 1.43380 Alpha virt. eigenvalues -- 1.45978 1.48858 1.61262 1.62744 1.67677 Alpha virt. eigenvalues -- 1.77712 1.95841 2.00062 2.28241 2.30813 Alpha virt. eigenvalues -- 2.75421 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303743 0.407685 0.438460 -0.044457 -0.049771 0.438463 2 H 0.407685 0.468767 -0.042382 -0.002377 0.002276 -0.042386 3 C 0.438460 -0.042382 5.373203 0.387644 0.397084 -0.112871 4 H -0.044457 -0.002377 0.387644 0.471720 -0.024075 0.003385 5 H -0.049771 0.002276 0.397084 -0.024075 0.474433 0.000552 6 C 0.438463 -0.042386 -0.112871 0.003385 0.000552 5.373144 7 H -0.044483 -0.002379 0.003387 -0.000062 -0.000042 0.387644 8 H -0.049719 0.002274 0.000555 -0.000042 0.001857 0.397073 9 C -0.052660 0.000010 -0.055824 0.001083 -0.006386 -0.055796 10 H 0.000010 0.000004 0.000216 -0.000016 0.000398 0.000217 11 C -0.055805 0.000217 0.093299 -0.010562 -0.020984 -0.018447 12 H 0.001083 -0.000016 -0.010548 -0.000292 -0.000562 0.000187 13 H -0.006388 0.000398 -0.021008 -0.000563 0.000959 0.000461 14 C -0.055819 0.000217 -0.018460 0.000187 0.000460 0.093331 15 H 0.001084 -0.000016 0.000187 0.000000 -0.000011 -0.010556 16 H -0.006386 0.000398 0.000461 -0.000011 -0.000005 -0.021007 7 8 9 10 11 12 1 C -0.044483 -0.049719 -0.052660 0.000010 -0.055805 0.001083 2 H -0.002379 0.002274 0.000010 0.000004 0.000217 -0.000016 3 C 0.003387 0.000555 -0.055824 0.000216 0.093299 -0.010548 4 H -0.000062 -0.000042 0.001083 -0.000016 -0.010562 -0.000292 5 H -0.000042 0.001857 -0.006386 0.000398 -0.020984 -0.000562 6 C 0.387644 0.397073 -0.055796 0.000217 -0.018447 0.000187 7 H 0.471768 -0.024079 0.001083 -0.000016 0.000187 0.000000 8 H -0.024079 0.474400 -0.006385 0.000398 0.000461 -0.000011 9 C 0.001083 -0.006385 5.303692 0.407683 0.438458 -0.044465 10 H -0.000016 0.000398 0.407683 0.468726 -0.042384 -0.002377 11 C 0.000187 0.000461 0.438458 -0.042384 5.373126 0.387645 12 H 0.000000 -0.000011 -0.044465 -0.002377 0.387645 0.471727 13 H -0.000011 -0.000005 -0.049735 0.002275 0.397081 -0.024080 14 C -0.010555 -0.021007 0.438477 -0.042366 -0.112843 0.003384 15 H -0.000292 -0.000564 -0.044466 -0.002377 0.003385 -0.000062 16 H -0.000564 0.000959 -0.049719 0.002273 0.000556 -0.000042 13 14 15 16 1 C -0.006388 -0.055819 0.001084 -0.006386 2 H 0.000398 0.000217 -0.000016 0.000398 3 C -0.021008 -0.018460 0.000187 0.000461 4 H -0.000563 0.000187 0.000000 -0.000011 5 H 0.000959 0.000460 -0.000011 -0.000005 6 C 0.000461 0.093331 -0.010556 -0.021007 7 H -0.000011 -0.010555 -0.000292 -0.000564 8 H -0.000005 -0.021007 -0.000564 0.000959 9 C -0.049735 0.438477 -0.044466 -0.049719 10 H 0.002275 -0.042366 -0.002377 0.002273 11 C 0.397081 -0.112843 0.003385 0.000556 12 H -0.024080 0.003384 -0.000062 -0.000042 13 H 0.474406 0.000556 -0.000042 0.001855 14 C 0.000556 5.373134 0.387635 0.397077 15 H -0.000042 0.387635 0.471756 -0.024081 16 H 0.001855 0.397077 -0.024081 0.474396 Mulliken charges: 1 1 C -0.225040 2 H 0.207310 3 C -0.433402 4 H 0.218437 5 H 0.223817 6 C -0.433393 7 H 0.218414 8 H 0.223834 9 C -0.225050 10 H 0.207336 11 C -0.433389 12 H 0.218431 13 H 0.223841 14 C -0.433407 15 H 0.218421 16 H 0.223841 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017730 3 C 0.008852 6 C 0.008854 9 C -0.017714 11 C 0.008884 14 C 0.008854 Electronic spatial extent (au): = 569.8780 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= -0.0001 Z= 0.0000 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3770 YY= -35.6406 ZZ= -36.8767 XY= 0.0090 XZ= 2.0246 YZ= -0.0024 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4122 YY= 3.3242 ZZ= 2.0881 XY= 0.0090 XZ= 2.0246 YZ= -0.0024 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0019 YYY= -0.0029 ZZZ= -0.0002 XYY= -0.0003 XXY= -0.0013 XXZ= -0.0022 XZZ= 0.0007 YZZ= 0.0013 YYZ= 0.0012 XYZ= 0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6442 YYYY= -308.2025 ZZZZ= -86.4991 XXXY= 0.0631 XXXZ= 13.2307 YYYX= 0.0195 YYYZ= -0.0141 ZZZX= 2.6538 ZZZY= -0.0034 XXYY= -111.4824 XXZZ= -73.4624 YYZZ= -68.8270 XXYZ= -0.0034 YYXZ= 4.0243 ZZXY= 0.0018 N-N= 2.317608439429D+02 E-N=-1.001862425253D+03 KE= 2.312267646278D+02 1|1| IMPERIAL COLLEGE-CHWS-266|FTS|RHF|3-21G|C6H10|JB713|08-Dec-2015|0 ||# opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity integral=g rid=ultrafine||Title Card Required||0,1|C,0.267972642,0.3862112373,-0. 3123876627|H,0.4669164557,1.443474457,-0.3211434959|C,-0.0770896986,-0 .2066877257,0.8956715428|H,0.143980403,0.3104883385,1.8129220635|H,-0. 0326288498,-1.2767353635,0.979375194|C,-0.0445069409,-0.2327434304,-1. 5162614831|H,0.2015100083,0.2648197258,-2.4380391717|H,0.0016646204,-1 .3043357417,-1.576016827|C,-2.4047790146,-0.6836861308,-0.3367546638|H ,-2.6039323102,-1.74090944,-0.3278516856|C,-2.0923302835,-0.0646008658 ,0.8670343834|H,-2.3383694349,-0.5618435193,1.7889596247|H,-2.13828723 74,1.007005849,0.9265024769|C,-2.0597277629,-0.0909204639,-1.544971247 7|H,-2.2807880399,-0.6083874768,-2.4621023313|H,-2.1038994967,0.979112 3104,-1.6291763666||Version=EM64W-G09RevD.01|State=1-A|HF=-231.6193224 |RMSD=4.331e-009|RMSF=1.684e-005|Dipole=-0.0000567,-0.0000184,0.000053 4|Quadrupole=-4.379425,1.9094314,2.4699937,0.3845734,-0.0971993,0.0115 379|PG=C01 [X(C6H10)]||@ "IF I COULD JUST GET IT ON PAPER" LIFE AND INK, THEY RUN OUT AT THE SAME TIME, OR SO SAID MY OLD FRIEND THE SQUID. -- JIMMY BUFFETT, 1981 Job cpu time: 0 days 0 hours 2 minutes 2.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 08 12:29:10 2015. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "D:\Transition states\Tut part 2\b.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.267972642,0.3862112373,-0.3123876627 H,0,0.4669164557,1.443474457,-0.3211434959 C,0,-0.0770896986,-0.2066877257,0.8956715428 H,0,0.143980403,0.3104883385,1.8129220635 H,0,-0.0326288498,-1.2767353635,0.979375194 C,0,-0.0445069409,-0.2327434304,-1.5162614831 H,0,0.2015100083,0.2648197258,-2.4380391717 H,0,0.0016646204,-1.3043357417,-1.576016827 C,0,-2.4047790146,-0.6836861308,-0.3367546638 H,0,-2.6039323102,-1.74090944,-0.3278516856 C,0,-2.0923302835,-0.0646008658,0.8670343834 H,0,-2.3383694349,-0.5618435193,1.7889596247 H,0,-2.1382872374,1.007005849,0.9265024769 C,0,-2.0597277629,-0.0909204639,-1.5449712477 H,0,-2.2807880399,-0.6083874768,-2.4621023313 H,0,-2.1038994967,0.9791123104,-1.6291763666 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3892 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3893 calculate D2E/DX2 analytically ! ! R4 R(1,9) 2.879 calculate D2E/DX2 analytically ! ! R5 R(3,4) 1.076 calculate D2E/DX2 analytically ! ! R6 R(3,5) 1.0742 calculate D2E/DX2 analytically ! ! R7 R(3,11) 2.0204 calculate D2E/DX2 analytically ! ! R8 R(3,12) 2.4571 calculate D2E/DX2 analytically ! ! R9 R(4,12) 2.6313 calculate D2E/DX2 analytically ! ! R10 R(6,7) 1.076 calculate D2E/DX2 analytically ! ! R11 R(6,8) 1.0742 calculate D2E/DX2 analytically ! ! R12 R(6,14) 2.0204 calculate D2E/DX2 analytically ! ! R13 R(9,10) 1.0759 calculate D2E/DX2 analytically ! ! R14 R(9,11) 1.3892 calculate D2E/DX2 analytically ! ! R15 R(9,14) 1.3893 calculate D2E/DX2 analytically ! ! R16 R(11,12) 1.076 calculate D2E/DX2 analytically ! ! R17 R(11,13) 1.0742 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.076 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.0742 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.1908 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 118.1881 calculate D2E/DX2 analytically ! ! A3 A(2,1,9) 122.4656 calculate D2E/DX2 analytically ! ! A4 A(3,1,6) 120.4994 calculate D2E/DX2 analytically ! ! A5 A(3,1,9) 67.5534 calculate D2E/DX2 analytically ! ! A6 A(6,1,9) 67.5606 calculate D2E/DX2 analytically ! ! A7 A(1,3,4) 119.0217 calculate D2E/DX2 analytically ! ! A8 A(1,3,5) 118.8547 calculate D2E/DX2 analytically ! ! A9 A(1,3,11) 101.8531 calculate D2E/DX2 analytically ! ! A10 A(1,3,12) 127.33 calculate D2E/DX2 analytically ! ! A11 A(4,3,5) 113.8197 calculate D2E/DX2 analytically ! ! A12 A(4,3,11) 100.557 calculate D2E/DX2 analytically ! ! A13 A(5,3,11) 96.4558 calculate D2E/DX2 analytically ! ! A14 A(5,3,12) 82.2868 calculate D2E/DX2 analytically ! ! A15 A(1,6,7) 119.0063 calculate D2E/DX2 analytically ! ! A16 A(1,6,8) 118.8788 calculate D2E/DX2 analytically ! ! A17 A(1,6,14) 101.8521 calculate D2E/DX2 analytically ! ! A18 A(7,6,8) 113.8158 calculate D2E/DX2 analytically ! ! A19 A(7,6,14) 100.5691 calculate D2E/DX2 analytically ! ! A20 A(8,6,14) 96.4364 calculate D2E/DX2 analytically ! ! A21 A(1,9,10) 122.4768 calculate D2E/DX2 analytically ! ! A22 A(1,9,11) 67.5593 calculate D2E/DX2 analytically ! ! A23 A(1,9,14) 67.5575 calculate D2E/DX2 analytically ! ! A24 A(10,9,11) 118.1884 calculate D2E/DX2 analytically ! ! A25 A(10,9,14) 118.1928 calculate D2E/DX2 analytically ! ! A26 A(11,9,14) 120.5017 calculate D2E/DX2 analytically ! ! A27 A(3,11,9) 101.8453 calculate D2E/DX2 analytically ! ! A28 A(3,11,13) 96.4328 calculate D2E/DX2 analytically ! ! A29 A(9,11,12) 119.0176 calculate D2E/DX2 analytically ! ! A30 A(9,11,13) 118.8738 calculate D2E/DX2 analytically ! ! A31 A(12,11,13) 113.8149 calculate D2E/DX2 analytically ! ! A32 A(4,12,11) 68.8305 calculate D2E/DX2 analytically ! ! A33 A(6,14,9) 101.8538 calculate D2E/DX2 analytically ! ! A34 A(6,14,15) 100.5605 calculate D2E/DX2 analytically ! ! A35 A(6,14,16) 96.4333 calculate D2E/DX2 analytically ! ! A36 A(9,14,15) 119.0146 calculate D2E/DX2 analytically ! ! A37 A(9,14,16) 118.8775 calculate D2E/DX2 analytically ! ! A38 A(15,14,16) 113.8142 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -18.0931 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -164.5032 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,11) 91.2078 calculate D2E/DX2 analytically ! ! D4 D(2,1,3,12) 92.3477 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,4) -177.7653 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,5) 35.8246 calculate D2E/DX2 analytically ! ! D7 D(6,1,3,11) -68.4644 calculate D2E/DX2 analytically ! ! D8 D(6,1,3,12) -67.3245 calculate D2E/DX2 analytically ! ! D9 D(9,1,3,4) -134.0398 calculate D2E/DX2 analytically ! ! D10 D(9,1,3,5) 79.5501 calculate D2E/DX2 analytically ! ! D11 D(9,1,3,11) -24.7389 calculate D2E/DX2 analytically ! ! D12 D(9,1,3,12) -23.599 calculate D2E/DX2 analytically ! ! D13 D(2,1,6,7) 18.0911 calculate D2E/DX2 analytically ! ! D14 D(2,1,6,8) 164.5087 calculate D2E/DX2 analytically ! ! D15 D(2,1,6,14) -91.2174 calculate D2E/DX2 analytically ! ! D16 D(3,1,6,7) 177.7639 calculate D2E/DX2 analytically ! ! D17 D(3,1,6,8) -35.8186 calculate D2E/DX2 analytically ! ! D18 D(3,1,6,14) 68.4554 calculate D2E/DX2 analytically ! ! D19 D(9,1,6,7) 134.0412 calculate D2E/DX2 analytically ! ! D20 D(9,1,6,8) -79.5412 calculate D2E/DX2 analytically ! ! D21 D(9,1,6,14) 24.7327 calculate D2E/DX2 analytically ! ! D22 D(2,1,9,10) -179.9905 calculate D2E/DX2 analytically ! ! D23 D(2,1,9,11) -69.9343 calculate D2E/DX2 analytically ! ! D24 D(2,1,9,14) 69.949 calculate D2E/DX2 analytically ! ! D25 D(3,1,9,10) -69.9321 calculate D2E/DX2 analytically ! ! D26 D(3,1,9,11) 40.1241 calculate D2E/DX2 analytically ! ! D27 D(3,1,9,14) -179.9927 calculate D2E/DX2 analytically ! ! D28 D(6,1,9,10) 69.9507 calculate D2E/DX2 analytically ! ! D29 D(6,1,9,11) -179.9931 calculate D2E/DX2 analytically ! ! D30 D(6,1,9,14) -40.1099 calculate D2E/DX2 analytically ! ! D31 D(1,3,11,9) 54.9839 calculate D2E/DX2 analytically ! ! D32 D(1,3,11,13) -66.3592 calculate D2E/DX2 analytically ! ! D33 D(4,3,11,9) 177.8967 calculate D2E/DX2 analytically ! ! D34 D(4,3,11,13) 56.5536 calculate D2E/DX2 analytically ! ! D35 D(5,3,11,9) -66.3483 calculate D2E/DX2 analytically ! ! D36 D(5,3,11,13) 172.3086 calculate D2E/DX2 analytically ! ! D37 D(11,4,12,3) 47.1283 calculate D2E/DX2 analytically ! ! D38 D(1,6,14,9) -54.9667 calculate D2E/DX2 analytically ! ! D39 D(1,6,14,15) -177.8733 calculate D2E/DX2 analytically ! ! D40 D(1,6,14,16) 66.3826 calculate D2E/DX2 analytically ! ! D41 D(7,6,14,9) -177.8669 calculate D2E/DX2 analytically ! ! D42 D(7,6,14,15) 59.2265 calculate D2E/DX2 analytically ! ! D43 D(7,6,14,16) -56.5176 calculate D2E/DX2 analytically ! ! D44 D(8,6,14,9) 66.3846 calculate D2E/DX2 analytically ! ! D45 D(8,6,14,15) -56.5219 calculate D2E/DX2 analytically ! ! D46 D(8,6,14,16) -172.266 calculate D2E/DX2 analytically ! ! D47 D(1,9,11,3) -24.7371 calculate D2E/DX2 analytically ! ! D48 D(1,9,11,12) -134.0466 calculate D2E/DX2 analytically ! ! D49 D(1,9,11,13) 79.5265 calculate D2E/DX2 analytically ! ! D50 D(10,9,11,3) 91.2254 calculate D2E/DX2 analytically ! ! D51 D(10,9,11,12) -18.0841 calculate D2E/DX2 analytically ! ! D52 D(10,9,11,13) -164.5111 calculate D2E/DX2 analytically ! ! D53 D(14,9,11,3) -68.4622 calculate D2E/DX2 analytically ! ! D54 D(14,9,11,12) -177.7716 calculate D2E/DX2 analytically ! ! D55 D(14,9,11,13) 35.8014 calculate D2E/DX2 analytically ! ! D56 D(1,9,14,6) 24.7324 calculate D2E/DX2 analytically ! ! D57 D(1,9,14,15) 134.0349 calculate D2E/DX2 analytically ! ! D58 D(1,9,14,16) -79.5384 calculate D2E/DX2 analytically ! ! D59 D(10,9,14,6) -91.2285 calculate D2E/DX2 analytically ! ! D60 D(10,9,14,15) 18.0741 calculate D2E/DX2 analytically ! ! D61 D(10,9,14,16) 164.5008 calculate D2E/DX2 analytically ! ! D62 D(11,9,14,6) 68.4582 calculate D2E/DX2 analytically ! ! D63 D(11,9,14,15) 177.7607 calculate D2E/DX2 analytically ! ! D64 D(11,9,14,16) -35.8126 calculate D2E/DX2 analytically ! ! D65 D(9,11,12,4) 131.7482 calculate D2E/DX2 analytically ! ! D66 D(13,11,12,4) -80.2115 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.267973 0.386211 -0.312388 2 1 0 0.466916 1.443474 -0.321143 3 6 0 -0.077090 -0.206688 0.895672 4 1 0 0.143980 0.310488 1.812922 5 1 0 -0.032629 -1.276735 0.979375 6 6 0 -0.044507 -0.232743 -1.516261 7 1 0 0.201510 0.264820 -2.438039 8 1 0 0.001665 -1.304336 -1.576017 9 6 0 -2.404779 -0.683686 -0.336755 10 1 0 -2.603932 -1.740909 -0.327852 11 6 0 -2.092330 -0.064601 0.867034 12 1 0 -2.338369 -0.561844 1.788960 13 1 0 -2.138287 1.007006 0.926502 14 6 0 -2.059728 -0.090920 -1.544971 15 1 0 -2.280788 -0.608387 -2.462102 16 1 0 -2.103899 0.979112 -1.629176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075854 0.000000 3 C 1.389246 2.121230 0.000000 4 H 2.130270 2.437659 1.075961 0.000000 5 H 2.127065 3.056213 1.074237 1.801463 0.000000 6 C 1.389266 2.121218 2.412294 3.378475 2.705229 7 H 2.130152 2.437399 3.378397 4.251596 3.756319 8 H 2.127352 3.056408 2.705601 3.756703 2.555771 9 C 2.879041 3.573750 2.676666 3.479320 2.776869 10 H 3.573894 4.423851 3.199340 4.042545 2.921626 11 C 2.676807 3.199344 2.020446 2.456925 2.392543 12 H 3.479581 4.042705 2.457129 2.631273 2.546161 13 H 2.776747 2.921337 2.392183 2.545510 3.106778 14 C 2.676772 3.199383 3.146584 4.036447 3.447842 15 H 3.479466 4.042737 4.036371 4.999967 4.164694 16 H 2.776912 2.921588 3.448034 4.165101 4.022879 6 7 8 9 10 6 C 0.000000 7 H 1.075996 0.000000 8 H 1.074250 1.801463 0.000000 9 C 2.676840 3.479627 2.777039 0.000000 10 H 3.199616 4.043062 2.921925 1.075854 0.000000 11 C 3.146737 4.036550 3.448225 1.389244 2.121202 12 H 4.036657 5.000188 4.165348 2.130239 2.437542 13 H 3.447896 4.164809 4.022971 2.127270 3.056349 14 C 2.020409 2.457095 2.392212 1.389323 2.121321 15 H 2.456965 2.631515 2.545404 2.130293 2.437633 16 H 2.392163 2.545464 3.106503 2.127388 3.056468 11 12 13 14 15 11 C 0.000000 12 H 1.075979 0.000000 13 H 1.074239 1.801431 0.000000 14 C 2.412370 3.378536 2.705512 0.000000 15 H 3.378516 4.251707 3.756653 1.075997 0.000000 16 H 2.705649 3.756751 2.556062 1.074249 1.801447 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 1.412484 -0.001360 0.277684 2 1 0 1.804049 -0.001781 1.279751 3 6 0 0.975849 -1.207037 -0.256823 4 1 0 1.298468 -2.127094 0.198264 5 1 0 0.821849 -1.278357 -1.317569 6 6 0 0.978214 1.205256 -0.256682 7 1 0 1.302785 2.124500 0.198742 8 1 0 0.824131 1.277413 -1.317373 9 6 0 -1.412481 0.001260 -0.277688 10 1 0 -1.804243 0.001530 -1.279679 11 6 0 -0.978218 -1.205273 0.256813 12 1 0 -1.302749 -2.124669 -0.198294 13 1 0 -0.823925 -1.277141 1.317482 14 6 0 -0.975884 1.207095 0.256692 15 1 0 -1.298546 2.127036 -0.198684 16 1 0 -0.821607 1.278920 1.317377 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906965 4.0338109 2.4717022 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7608439429 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "D:\Transition states\Tut part 2\b.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619322436 A.U. after 1 cycles NFock= 1 Conv=0.60D-09 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4700597. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.78D+01 3.36D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 2.61D+00 5.46D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.72D-01 1.63D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 5.13D-03 2.54D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 6.73D-05 3.26D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.99D-06 8.60D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.65D-08 6.66D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.06D-10 5.47D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 5.85D-12 6.99D-07. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 4.06D-13 1.75D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 2.73D-14 5.61D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 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= 1.45D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700965. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.97D-02 1.25D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.91D-03 2.17D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.85D-05 1.79D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.87D-07 1.20D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-09 7.77D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.59D-12 4.89D-07. 32 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.95D-14 2.75D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 302 with 51 vectors. Isotropic polarizability for W= 0.000000 61.62 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 -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15036 Alpha occ. eigenvalues -- -11.15033 -1.10054 -1.03225 -0.95523 -0.87202 Alpha occ. eigenvalues -- -0.76461 -0.74766 -0.65470 -0.63083 -0.60682 Alpha occ. eigenvalues -- -0.57222 -0.52888 -0.50791 -0.50754 -0.50300 Alpha occ. eigenvalues -- -0.47900 -0.33711 -0.28106 Alpha virt. eigenvalues -- 0.14414 0.20678 0.28003 0.28799 0.30971 Alpha virt. eigenvalues -- 0.32783 0.33096 0.34109 0.37757 0.38021 Alpha virt. eigenvalues -- 0.38455 0.38824 0.41867 0.53030 0.53981 Alpha virt. eigenvalues -- 0.57311 0.57355 0.88001 0.88842 0.89367 Alpha virt. eigenvalues -- 0.93603 0.97945 0.98263 1.06960 1.07133 Alpha virt. eigenvalues -- 1.07490 1.09163 1.12128 1.14696 1.20026 Alpha virt. eigenvalues -- 1.26121 1.28949 1.29573 1.31545 1.33178 Alpha virt. eigenvalues -- 1.34291 1.38373 1.40630 1.41958 1.43380 Alpha virt. eigenvalues -- 1.45978 1.48858 1.61262 1.62744 1.67677 Alpha virt. eigenvalues -- 1.77712 1.95841 2.00062 2.28241 2.30813 Alpha virt. eigenvalues -- 2.75421 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303743 0.407685 0.438460 -0.044457 -0.049771 0.438463 2 H 0.407685 0.468767 -0.042382 -0.002377 0.002276 -0.042386 3 C 0.438460 -0.042382 5.373203 0.387644 0.397084 -0.112871 4 H -0.044457 -0.002377 0.387644 0.471720 -0.024075 0.003385 5 H -0.049771 0.002276 0.397084 -0.024075 0.474433 0.000552 6 C 0.438463 -0.042386 -0.112871 0.003385 0.000552 5.373144 7 H -0.044483 -0.002379 0.003387 -0.000062 -0.000042 0.387644 8 H -0.049719 0.002274 0.000555 -0.000042 0.001857 0.397073 9 C -0.052660 0.000010 -0.055824 0.001083 -0.006386 -0.055796 10 H 0.000010 0.000004 0.000216 -0.000016 0.000398 0.000217 11 C -0.055805 0.000217 0.093299 -0.010562 -0.020984 -0.018447 12 H 0.001083 -0.000016 -0.010548 -0.000292 -0.000562 0.000187 13 H -0.006388 0.000398 -0.021008 -0.000563 0.000959 0.000461 14 C -0.055819 0.000217 -0.018460 0.000187 0.000460 0.093331 15 H 0.001084 -0.000016 0.000187 0.000000 -0.000011 -0.010556 16 H -0.006386 0.000398 0.000461 -0.000011 -0.000005 -0.021007 7 8 9 10 11 12 1 C -0.044483 -0.049719 -0.052660 0.000010 -0.055805 0.001083 2 H -0.002379 0.002274 0.000010 0.000004 0.000217 -0.000016 3 C 0.003387 0.000555 -0.055824 0.000216 0.093299 -0.010548 4 H -0.000062 -0.000042 0.001083 -0.000016 -0.010562 -0.000292 5 H -0.000042 0.001857 -0.006386 0.000398 -0.020984 -0.000562 6 C 0.387644 0.397073 -0.055796 0.000217 -0.018447 0.000187 7 H 0.471768 -0.024079 0.001083 -0.000016 0.000187 0.000000 8 H -0.024079 0.474400 -0.006385 0.000398 0.000461 -0.000011 9 C 0.001083 -0.006385 5.303692 0.407683 0.438458 -0.044465 10 H -0.000016 0.000398 0.407683 0.468726 -0.042384 -0.002377 11 C 0.000187 0.000461 0.438458 -0.042384 5.373126 0.387645 12 H 0.000000 -0.000011 -0.044465 -0.002377 0.387645 0.471727 13 H -0.000011 -0.000005 -0.049735 0.002275 0.397081 -0.024080 14 C -0.010555 -0.021007 0.438477 -0.042366 -0.112843 0.003384 15 H -0.000292 -0.000564 -0.044466 -0.002377 0.003385 -0.000062 16 H -0.000564 0.000959 -0.049719 0.002273 0.000556 -0.000042 13 14 15 16 1 C -0.006388 -0.055819 0.001084 -0.006386 2 H 0.000398 0.000217 -0.000016 0.000398 3 C -0.021008 -0.018460 0.000187 0.000461 4 H -0.000563 0.000187 0.000000 -0.000011 5 H 0.000959 0.000460 -0.000011 -0.000005 6 C 0.000461 0.093331 -0.010556 -0.021007 7 H -0.000011 -0.010555 -0.000292 -0.000564 8 H -0.000005 -0.021007 -0.000564 0.000959 9 C -0.049735 0.438477 -0.044466 -0.049719 10 H 0.002275 -0.042366 -0.002377 0.002273 11 C 0.397081 -0.112843 0.003385 0.000556 12 H -0.024080 0.003384 -0.000062 -0.000042 13 H 0.474406 0.000556 -0.000042 0.001855 14 C 0.000556 5.373133 0.387635 0.397077 15 H -0.000042 0.387635 0.471756 -0.024081 16 H 0.001855 0.397077 -0.024081 0.474396 Mulliken charges: 1 1 C -0.225040 2 H 0.207310 3 C -0.433402 4 H 0.218437 5 H 0.223817 6 C -0.433393 7 H 0.218414 8 H 0.223834 9 C -0.225050 10 H 0.207336 11 C -0.433389 12 H 0.218431 13 H 0.223841 14 C -0.433407 15 H 0.218421 16 H 0.223841 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017730 3 C 0.008852 6 C 0.008854 9 C -0.017714 11 C 0.008884 14 C 0.008854 APT charges: 1 1 C -0.212512 2 H 0.027445 3 C 0.084183 4 H 0.018058 5 H -0.009746 6 C 0.084288 7 H 0.018003 8 H -0.009725 9 C -0.212433 10 H 0.027457 11 C 0.084215 12 H 0.018051 13 H -0.009720 14 C 0.084119 15 H 0.018032 16 H -0.009715 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.185067 3 C 0.092495 6 C 0.092567 9 C -0.184977 11 C 0.092546 14 C 0.092436 Electronic spatial extent (au): = 569.8780 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= -0.0001 Z= 0.0000 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3770 YY= -35.6406 ZZ= -36.8767 XY= 0.0090 XZ= 2.0246 YZ= -0.0024 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4122 YY= 3.3242 ZZ= 2.0881 XY= 0.0090 XZ= 2.0246 YZ= -0.0024 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0019 YYY= -0.0029 ZZZ= -0.0002 XYY= -0.0003 XXY= -0.0013 XXZ= -0.0022 XZZ= 0.0007 YZZ= 0.0013 YYZ= 0.0012 XYZ= 0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6442 YYYY= -308.2025 ZZZZ= -86.4991 XXXY= 0.0631 XXXZ= 13.2307 YYYX= 0.0195 YYYZ= -0.0141 ZZZX= 2.6538 ZZZY= -0.0034 XXYY= -111.4824 XXZZ= -73.4624 YYZZ= -68.8270 XXYZ= -0.0034 YYXZ= 4.0243 ZZXY= 0.0018 N-N= 2.317608439429D+02 E-N=-1.001862425280D+03 KE= 2.312267646344D+02 Exact polarizability: 64.159 0.009 70.939 5.801 -0.006 49.766 Approx polarizability: 63.868 0.008 69.190 7.398 -0.008 45.879 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -817.8933 -3.2698 0.0006 0.0008 0.0009 0.8784 Low frequencies --- 3.0682 209.5382 396.0293 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0478639 2.5566903 0.4529954 Diagonal vibrational hyperpolarizability: -0.0240324 0.0100742 -0.0018817 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -817.8932 209.5382 396.0293 Red. masses -- 9.8870 2.2189 6.7660 Frc consts -- 3.8968 0.0574 0.6252 IR Inten -- 5.8601 1.5756 0.0000 Raman Activ -- 0.0000 0.0000 16.9148 Depolar (P) -- 0.3618 0.5836 0.3841 Depolar (U) -- 0.5314 0.7371 0.5550 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.13 0.00 0.00 0.06 0.00 0.20 0.00 -0.01 2 1 0.00 -0.05 0.00 0.00 0.21 0.00 0.26 0.00 -0.04 3 6 0.43 0.07 -0.06 0.04 -0.03 0.15 0.33 0.00 -0.04 4 1 0.00 -0.02 0.04 0.02 0.05 0.33 0.24 -0.01 -0.02 5 1 -0.20 0.05 0.05 0.16 -0.20 0.15 0.16 0.02 -0.01 6 6 -0.43 0.07 0.06 -0.04 -0.03 -0.15 0.33 0.00 -0.04 7 1 0.00 -0.02 -0.04 -0.02 0.05 -0.33 0.25 0.01 -0.02 8 1 0.20 0.05 -0.05 -0.16 -0.20 -0.15 0.16 -0.02 -0.01 9 6 0.00 -0.13 0.00 0.00 0.06 0.00 -0.20 0.00 0.01 10 1 0.00 -0.05 0.00 0.00 0.21 0.00 -0.26 0.00 0.04 11 6 -0.43 0.07 0.06 -0.04 -0.03 -0.15 -0.33 0.00 0.04 12 1 0.00 -0.02 -0.04 -0.02 0.05 -0.33 -0.25 -0.01 0.02 13 1 0.20 0.05 -0.05 -0.16 -0.20 -0.15 -0.16 0.02 0.01 14 6 0.43 0.07 -0.06 0.04 -0.03 0.15 -0.33 0.00 0.04 15 1 0.00 -0.02 0.04 0.02 0.05 0.33 -0.24 0.01 0.02 16 1 -0.20 0.05 0.05 0.16 -0.20 0.15 -0.16 -0.02 0.01 4 5 6 A A A Frequencies -- 419.2095 422.0302 497.0787 Red. masses -- 4.3759 1.9981 1.8038 Frc consts -- 0.4531 0.2097 0.2626 IR Inten -- 0.0003 6.3568 0.0000 Raman Activ -- 17.2167 0.0008 3.8783 Depolar (P) -- 0.7500 0.7485 0.5423 Depolar (U) -- 0.8571 0.8562 0.7032 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.12 0.00 -0.09 0.00 0.14 0.00 0.00 0.11 2 1 0.00 0.11 0.00 -0.37 0.00 0.25 -0.10 0.00 0.15 3 6 -0.20 0.17 0.04 0.05 0.05 -0.06 0.00 0.09 -0.06 4 1 -0.16 0.14 -0.05 -0.02 -0.02 -0.16 -0.05 -0.04 -0.28 5 1 -0.26 0.23 0.04 0.18 0.24 -0.09 -0.02 0.36 -0.08 6 6 0.20 0.17 -0.04 0.05 -0.05 -0.06 0.00 -0.09 -0.06 7 1 0.16 0.14 0.05 -0.02 0.02 -0.16 -0.05 0.04 -0.28 8 1 0.25 0.23 -0.04 0.18 -0.24 -0.09 -0.02 -0.36 -0.08 9 6 0.00 -0.12 0.00 -0.09 0.00 0.14 0.00 0.00 -0.11 10 1 0.00 -0.11 0.00 -0.37 0.00 0.25 0.10 0.00 -0.15 11 6 -0.20 -0.17 0.04 0.05 -0.05 -0.06 0.00 0.09 0.06 12 1 -0.16 -0.14 -0.05 -0.02 0.02 -0.16 0.05 -0.04 0.28 13 1 -0.26 -0.23 0.04 0.18 -0.24 -0.09 0.02 0.36 0.08 14 6 0.20 -0.17 -0.04 0.05 0.05 -0.06 0.00 -0.09 0.06 15 1 0.16 -0.14 0.05 -0.02 -0.02 -0.16 0.05 0.04 0.28 16 1 0.25 -0.23 -0.04 0.18 0.24 -0.09 0.02 -0.36 0.08 7 8 9 A A A Frequencies -- 528.0504 574.7864 876.2022 Red. masses -- 1.5775 2.6371 1.6030 Frc consts -- 0.2592 0.5133 0.7251 IR Inten -- 1.2922 0.0000 171.8436 Raman Activ -- 0.0000 36.2218 0.0000 Depolar (P) -- 0.7348 0.7495 0.6738 Depolar (U) -- 0.8471 0.8568 0.8051 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 0.05 0.22 0.00 0.02 0.15 0.00 -0.02 2 1 0.36 0.00 -0.06 0.58 0.00 -0.13 -0.33 0.00 0.18 3 6 -0.05 0.07 0.00 -0.06 0.05 0.09 -0.04 0.02 -0.01 4 1 0.00 -0.03 -0.24 -0.06 -0.01 -0.02 -0.36 -0.03 0.11 5 1 -0.19 0.27 0.01 -0.11 0.11 0.09 0.14 -0.03 -0.03 6 6 -0.05 -0.07 0.00 -0.06 -0.05 0.09 -0.04 -0.02 -0.01 7 1 0.00 0.03 -0.24 -0.06 0.01 -0.02 -0.36 0.03 0.11 8 1 -0.19 -0.27 0.01 -0.11 -0.11 0.09 0.14 0.03 -0.03 9 6 0.10 0.00 0.05 -0.22 0.00 -0.02 0.15 0.00 -0.02 10 1 0.36 0.00 -0.06 -0.58 0.00 0.13 -0.33 0.00 0.18 11 6 -0.05 -0.07 0.00 0.06 0.05 -0.09 -0.04 -0.02 -0.01 12 1 0.00 0.03 -0.24 0.06 -0.01 0.02 -0.36 0.03 0.11 13 1 -0.19 -0.27 0.01 0.11 0.11 -0.09 0.14 0.03 -0.03 14 6 -0.05 0.07 0.00 0.06 -0.05 -0.09 -0.04 0.02 -0.01 15 1 0.00 -0.03 -0.24 0.06 0.01 0.02 -0.36 -0.03 0.11 16 1 -0.19 0.27 0.01 0.11 -0.11 -0.09 0.14 -0.03 -0.03 10 11 12 A A A Frequencies -- 876.6873 905.2492 909.6232 Red. masses -- 1.3913 1.1815 1.1448 Frc consts -- 0.6300 0.5705 0.5581 IR Inten -- 0.0005 30.1926 0.0002 Raman Activ -- 9.7509 0.0000 0.7406 Depolar (P) -- 0.7222 0.7235 0.7500 Depolar (U) -- 0.8387 0.8396 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.00 0.05 0.00 -0.06 0.00 0.00 -0.02 0.00 2 1 0.41 0.00 -0.16 0.00 -0.11 0.00 0.00 0.06 0.00 3 6 0.01 -0.04 0.02 -0.02 0.04 0.01 0.02 -0.03 0.04 4 1 0.31 -0.02 -0.16 -0.42 -0.02 0.17 0.21 -0.11 -0.26 5 1 -0.14 0.06 0.04 -0.18 -0.03 0.05 -0.29 0.20 0.07 6 6 0.01 0.04 0.02 0.02 0.04 -0.01 -0.02 -0.03 -0.04 7 1 0.31 0.02 -0.16 0.42 -0.02 -0.17 -0.21 -0.11 0.26 8 1 -0.14 -0.06 0.04 0.18 -0.03 -0.05 0.29 0.20 -0.07 9 6 0.11 0.00 -0.05 0.00 -0.06 0.00 0.00 0.02 0.00 10 1 -0.42 0.00 0.16 0.00 -0.11 0.00 0.00 -0.06 0.00 11 6 -0.01 -0.04 -0.02 0.02 0.04 -0.01 0.02 0.03 0.04 12 1 -0.31 -0.02 0.16 0.42 -0.02 -0.17 0.21 0.11 -0.25 13 1 0.14 0.06 -0.04 0.18 -0.03 -0.05 -0.29 -0.19 0.07 14 6 -0.01 0.04 -0.02 -0.02 0.04 0.01 -0.02 0.03 -0.04 15 1 -0.31 0.02 0.16 -0.42 -0.02 0.17 -0.21 0.11 0.25 16 1 0.14 -0.06 -0.04 -0.18 -0.03 0.05 0.29 -0.20 -0.07 13 14 15 A A A Frequencies -- 1019.1328 1087.1409 1097.1212 Red. masses -- 1.2973 1.9469 1.2735 Frc consts -- 0.7939 1.3557 0.9031 IR Inten -- 3.4775 0.0000 38.3960 Raman Activ -- 0.0000 36.4248 0.0000 Depolar (P) -- 0.0470 0.1281 0.1211 Depolar (U) -- 0.0897 0.2271 0.2160 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 -0.10 0.00 0.00 -0.04 0.00 0.03 2 1 0.00 -0.20 0.00 0.33 0.00 -0.18 0.42 0.00 -0.16 3 6 0.00 0.01 -0.08 0.03 0.12 -0.02 -0.01 0.06 -0.02 4 1 -0.01 0.15 0.23 -0.14 0.22 0.28 -0.12 0.14 0.20 5 1 0.24 -0.29 -0.10 -0.03 -0.09 0.01 0.25 -0.08 -0.05 6 6 0.00 0.01 0.08 0.03 -0.12 -0.02 -0.01 -0.06 -0.02 7 1 0.01 0.15 -0.23 -0.14 -0.22 0.28 -0.12 -0.14 0.20 8 1 -0.24 -0.29 0.10 -0.02 0.09 0.01 0.25 0.08 -0.05 9 6 0.00 0.02 0.00 0.10 0.00 0.00 -0.04 0.00 0.03 10 1 0.00 -0.20 0.00 -0.33 0.00 0.19 0.42 0.00 -0.16 11 6 0.00 0.01 0.08 -0.03 0.12 0.02 -0.01 -0.06 -0.02 12 1 0.02 0.15 -0.23 0.14 0.22 -0.28 -0.12 -0.14 0.20 13 1 -0.24 -0.29 0.10 0.02 -0.09 -0.01 0.25 0.08 -0.05 14 6 0.00 0.01 -0.08 -0.03 -0.12 0.02 -0.01 0.06 -0.02 15 1 -0.01 0.15 0.23 0.14 -0.22 -0.28 -0.12 0.14 0.20 16 1 0.24 -0.29 -0.10 0.02 0.09 -0.01 0.25 -0.08 -0.05 16 17 18 A A A Frequencies -- 1107.4045 1135.3223 1137.3158 Red. masses -- 1.0524 1.7021 1.0262 Frc consts -- 0.7604 1.2926 0.7821 IR Inten -- 0.0000 4.3058 2.7753 Raman Activ -- 3.5606 0.0000 0.0000 Depolar (P) -- 0.7500 0.7422 0.4047 Depolar (U) -- 0.8571 0.8520 0.5762 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.00 0.07 0.00 0.00 0.00 2 1 0.00 0.26 0.00 0.32 0.00 -0.06 0.00 0.16 0.00 3 6 0.01 -0.01 0.03 0.02 -0.11 -0.02 0.01 -0.01 -0.01 4 1 -0.26 -0.16 -0.10 -0.32 -0.27 -0.10 -0.23 -0.12 -0.05 5 1 0.23 0.25 -0.02 0.05 0.02 -0.04 0.35 0.18 -0.08 6 6 -0.01 -0.01 -0.03 0.02 0.11 -0.02 -0.01 -0.01 0.01 7 1 0.26 -0.16 0.10 -0.31 0.26 -0.09 0.24 -0.12 0.06 8 1 -0.23 0.25 0.02 0.04 -0.02 -0.04 -0.35 0.18 0.08 9 6 0.00 0.00 0.00 -0.02 0.00 0.07 0.00 0.00 0.00 10 1 0.00 -0.26 0.00 0.32 0.00 -0.06 0.00 0.16 0.00 11 6 0.01 0.01 0.03 0.02 0.11 -0.02 -0.02 -0.01 0.01 12 1 -0.26 0.16 -0.10 -0.31 0.26 -0.09 0.24 -0.12 0.06 13 1 0.23 -0.25 -0.02 0.03 -0.02 -0.04 -0.35 0.18 0.08 14 6 -0.01 0.01 -0.03 0.02 -0.11 -0.02 0.01 -0.01 -0.01 15 1 0.26 0.16 0.10 -0.32 -0.27 -0.10 -0.23 -0.12 -0.05 16 1 -0.23 -0.25 0.02 0.05 0.02 -0.04 0.35 0.18 -0.08 19 20 21 A A A Frequencies -- 1164.9235 1222.0009 1247.3683 Red. masses -- 1.2572 1.1709 1.2330 Frc consts -- 1.0052 1.0302 1.1304 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 20.9818 12.6063 7.7105 Depolar (P) -- 0.6648 0.0863 0.7500 Depolar (U) -- 0.7987 0.1589 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.04 0.00 0.00 -0.04 0.00 0.02 0.00 2 1 0.20 0.00 -0.04 -0.28 0.00 0.07 0.00 -0.01 0.00 3 6 0.03 -0.06 -0.02 0.03 0.03 0.04 0.07 0.01 -0.02 4 1 -0.40 -0.20 0.00 0.04 0.02 0.01 -0.34 -0.06 0.09 5 1 -0.16 -0.01 0.01 -0.43 0.03 0.12 -0.33 -0.05 0.05 6 6 0.03 0.06 -0.02 0.03 -0.03 0.04 -0.07 0.01 0.02 7 1 -0.40 0.20 0.00 0.04 -0.02 0.01 0.34 -0.07 -0.09 8 1 -0.16 0.01 0.01 -0.43 -0.03 0.12 0.33 -0.05 -0.05 9 6 0.03 0.00 -0.04 0.00 0.00 0.04 0.00 -0.02 0.00 10 1 -0.20 0.00 0.04 0.28 0.00 -0.07 0.00 0.01 0.00 11 6 -0.03 -0.06 0.02 -0.03 0.03 -0.04 0.07 -0.01 -0.02 12 1 0.40 -0.20 0.00 -0.04 0.02 -0.01 -0.34 0.07 0.09 13 1 0.16 -0.01 -0.01 0.43 0.03 -0.12 -0.33 0.05 0.05 14 6 -0.03 0.06 0.02 -0.03 -0.03 -0.04 -0.07 -0.01 0.02 15 1 0.40 0.20 0.00 -0.04 -0.02 -0.01 0.34 0.06 -0.09 16 1 0.16 0.00 -0.01 0.43 -0.03 -0.12 0.33 0.05 -0.05 22 23 24 A A A Frequencies -- 1267.1624 1367.8431 1391.5532 Red. masses -- 1.3422 1.4596 1.8722 Frc consts -- 1.2698 1.6090 2.1360 IR Inten -- 6.2067 2.9380 0.0000 Raman Activ -- 0.0000 0.0002 23.8874 Depolar (P) -- 0.7260 0.3155 0.2108 Depolar (U) -- 0.8413 0.4796 0.3482 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.01 0.00 0.10 0.00 0.07 0.00 0.14 2 1 0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 0.17 3 6 -0.07 -0.04 0.02 0.01 -0.05 -0.06 -0.03 -0.01 -0.08 4 1 0.23 -0.03 -0.13 -0.14 -0.09 -0.02 0.12 0.10 0.06 5 1 0.40 0.08 -0.06 -0.19 -0.19 -0.02 -0.19 -0.39 -0.03 6 6 -0.07 0.04 0.02 -0.01 -0.05 0.06 -0.03 0.01 -0.08 7 1 0.23 0.03 -0.13 0.14 -0.09 0.02 0.12 -0.10 0.06 8 1 0.40 -0.08 -0.06 0.19 -0.19 0.02 -0.19 0.39 -0.03 9 6 0.03 0.00 -0.01 0.00 0.10 0.00 -0.07 0.00 -0.14 10 1 0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 -0.17 11 6 -0.07 0.04 0.02 -0.01 -0.05 0.06 0.03 -0.01 0.08 12 1 0.23 0.03 -0.13 0.14 -0.09 0.02 -0.12 0.10 -0.06 13 1 0.40 -0.08 -0.06 0.19 -0.19 0.02 0.19 -0.39 0.03 14 6 -0.07 -0.04 0.02 0.01 -0.05 -0.06 0.03 0.01 0.08 15 1 0.23 -0.03 -0.13 -0.14 -0.09 -0.02 -0.12 -0.10 -0.06 16 1 0.40 0.08 -0.06 -0.20 -0.19 -0.02 0.19 0.39 0.03 25 26 27 A A A Frequencies -- 1411.8765 1414.4142 1575.2012 Red. masses -- 1.3657 1.9618 1.4006 Frc consts -- 1.6040 2.3124 2.0476 IR Inten -- 0.0006 1.1710 4.9065 Raman Activ -- 26.1018 0.0127 0.0000 Depolar (P) -- 0.7500 0.7457 0.3552 Depolar (U) -- 0.8571 0.8543 0.5243 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 2 1 0.00 -0.62 0.00 0.03 0.02 0.17 0.00 -0.50 0.00 3 6 0.03 0.05 0.05 -0.05 -0.03 -0.08 0.02 -0.01 0.02 4 1 -0.04 0.03 0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 5 1 0.07 0.19 0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 6 6 -0.03 0.05 -0.05 -0.04 0.02 -0.08 -0.02 -0.01 -0.02 7 1 0.05 0.03 -0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 8 1 -0.08 0.20 -0.04 -0.12 0.37 -0.04 0.00 -0.14 -0.03 9 6 0.00 0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 10 1 0.00 0.62 0.00 0.03 -0.02 0.17 0.00 -0.50 0.00 11 6 0.03 -0.05 0.05 -0.05 0.03 -0.08 -0.02 -0.01 -0.02 12 1 -0.04 -0.03 0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 13 1 0.07 -0.19 0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 14 6 -0.03 -0.05 -0.05 -0.04 -0.02 -0.08 0.02 -0.01 0.02 15 1 0.05 -0.03 -0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 16 1 -0.08 -0.20 -0.04 -0.12 -0.37 -0.04 0.00 -0.14 0.03 28 29 30 A A A Frequencies -- 1605.9433 1677.7190 1679.4592 Red. masses -- 1.2442 1.4321 1.2231 Frc consts -- 1.8906 2.3750 2.0326 IR Inten -- 0.0000 0.2001 11.5278 Raman Activ -- 18.3115 0.0001 0.0005 Depolar (P) -- 0.7500 0.7409 0.7458 Depolar (U) -- 0.8571 0.8511 0.8544 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.10 0.00 0.00 0.09 0.00 -0.02 0.00 -0.02 2 1 0.00 0.30 0.00 0.00 -0.21 0.00 -0.01 0.00 -0.03 3 6 0.00 0.00 -0.02 0.01 -0.07 -0.03 0.01 0.06 0.03 4 1 0.07 0.19 0.29 -0.01 0.08 0.29 -0.07 -0.15 -0.32 5 1 -0.08 0.26 -0.02 -0.11 0.34 -0.03 0.07 -0.32 0.05 6 6 0.00 0.00 0.02 -0.01 -0.07 0.03 0.01 -0.06 0.03 7 1 -0.07 0.19 -0.29 0.01 0.08 -0.29 -0.07 0.15 -0.33 8 1 0.08 0.26 0.02 0.11 0.34 0.03 0.08 0.33 0.05 9 6 0.00 0.10 0.00 0.00 0.09 0.00 -0.02 0.00 -0.02 10 1 0.00 -0.30 0.00 0.00 -0.21 0.00 -0.01 0.00 -0.03 11 6 0.00 0.00 -0.02 -0.01 -0.07 0.03 0.01 -0.06 0.03 12 1 0.07 -0.19 0.29 0.01 0.08 -0.28 -0.07 0.15 -0.32 13 1 -0.08 -0.26 -0.02 0.11 0.34 0.03 0.07 0.33 0.05 14 6 0.00 0.00 0.02 0.01 -0.07 -0.03 0.01 0.06 0.03 15 1 -0.07 -0.19 -0.29 -0.01 0.08 0.29 -0.07 -0.15 -0.32 16 1 0.08 -0.26 0.02 -0.11 0.34 -0.03 0.07 -0.32 0.04 31 32 33 A A A Frequencies -- 1680.7023 1731.9886 3299.2255 Red. masses -- 1.2185 2.5161 1.0604 Frc consts -- 2.0280 4.4470 6.8005 IR Inten -- 0.0003 0.0000 18.4181 Raman Activ -- 18.7491 3.3291 1.5994 Depolar (P) -- 0.7470 0.7500 0.7491 Depolar (U) -- 0.8552 0.8571 0.8566 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.02 0.00 -0.20 0.00 0.01 0.00 0.02 2 1 0.02 0.00 0.03 0.00 0.34 0.00 -0.10 0.00 -0.26 3 6 -0.01 -0.06 -0.03 0.02 0.11 0.03 0.00 0.02 0.01 4 1 0.06 0.15 0.33 -0.03 -0.02 -0.22 0.09 -0.26 0.13 5 1 -0.07 0.32 -0.05 0.04 -0.32 0.06 -0.03 -0.01 -0.19 6 6 -0.01 0.06 -0.03 -0.02 0.12 -0.03 -0.01 -0.03 0.01 7 1 0.06 -0.15 0.32 0.03 -0.02 0.22 0.13 0.37 0.19 8 1 -0.07 -0.32 -0.05 -0.04 -0.32 -0.06 -0.05 0.01 -0.31 9 6 -0.02 0.00 -0.02 0.00 0.20 0.00 0.01 0.00 0.02 10 1 -0.02 0.00 -0.03 0.00 -0.34 0.00 -0.10 0.00 -0.26 11 6 0.01 -0.06 0.03 0.02 -0.12 0.03 0.00 -0.02 0.01 12 1 -0.06 0.15 -0.33 -0.03 0.02 -0.22 0.09 0.26 0.13 13 1 0.07 0.33 0.05 0.04 0.32 0.06 -0.03 0.01 -0.19 14 6 0.01 0.06 0.03 -0.02 -0.11 -0.03 -0.01 0.03 0.01 15 1 -0.06 -0.15 -0.33 0.03 0.02 0.22 0.13 -0.37 0.19 16 1 0.07 -0.32 0.05 -0.04 0.32 -0.06 -0.05 -0.01 -0.31 34 35 36 A A A Frequencies -- 3299.7464 3304.0254 3306.0929 Red. masses -- 1.0589 1.0634 1.0571 Frc consts -- 6.7931 6.8398 6.8076 IR Inten -- 0.6243 0.0672 42.0429 Raman Activ -- 47.0045 148.3138 0.2056 Depolar (P) -- 0.7499 0.2702 0.3402 Depolar (U) -- 0.8571 0.4255 0.5077 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.00 2 1 0.02 0.00 0.05 0.14 0.00 0.36 -0.01 0.00 -0.02 3 6 0.00 -0.04 -0.02 0.00 -0.03 -0.01 0.00 0.03 0.02 4 1 -0.12 0.37 -0.19 -0.10 0.28 -0.15 0.11 -0.32 0.17 5 1 0.06 0.02 0.36 0.04 0.01 0.22 -0.06 -0.02 -0.34 6 6 0.00 -0.02 0.01 0.00 0.03 -0.01 0.00 0.03 -0.02 7 1 0.09 0.26 0.14 -0.11 -0.31 -0.16 -0.10 -0.30 -0.16 8 1 -0.04 0.01 -0.27 0.04 -0.01 0.24 0.05 -0.01 0.33 9 6 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 10 1 0.02 0.00 0.05 -0.14 0.00 -0.36 0.01 0.00 0.01 11 6 0.00 0.04 -0.02 0.00 -0.03 0.01 0.00 0.03 -0.02 12 1 -0.13 -0.38 -0.20 0.10 0.28 0.14 -0.11 -0.32 -0.17 13 1 0.06 -0.02 0.36 -0.04 0.01 -0.21 0.06 -0.02 0.34 14 6 0.00 0.02 0.01 0.00 0.03 0.01 0.00 0.03 0.02 15 1 0.09 -0.26 0.14 0.11 -0.31 0.16 0.10 -0.30 0.16 16 1 -0.04 -0.01 -0.27 -0.04 -0.01 -0.24 -0.05 -0.01 -0.33 37 38 39 A A A Frequencies -- 3316.8508 3319.4412 3372.5097 Red. masses -- 1.0877 1.0836 1.1146 Frc consts -- 7.0504 7.0345 7.4694 IR Inten -- 26.5789 0.0004 6.2662 Raman Activ -- 0.0003 320.4830 0.0368 Depolar (P) -- 0.4333 0.1411 0.6661 Depolar (U) -- 0.6046 0.2472 0.7996 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.05 -0.02 0.00 -0.04 0.00 0.00 0.00 2 1 0.23 0.00 0.58 0.21 0.00 0.52 0.00 0.00 0.00 3 6 0.00 0.01 0.02 0.00 0.01 0.02 0.01 -0.02 0.04 4 1 0.02 -0.08 0.04 0.04 -0.12 0.06 -0.10 0.28 -0.14 5 1 -0.04 -0.01 -0.22 -0.04 -0.01 -0.26 -0.06 -0.03 -0.35 6 6 0.00 -0.01 0.02 0.00 -0.01 0.02 -0.01 -0.02 -0.04 7 1 0.02 0.07 0.04 0.04 0.12 0.06 0.10 0.29 0.14 8 1 -0.04 0.01 -0.21 -0.04 0.02 -0.26 0.06 -0.03 0.37 9 6 -0.02 0.00 -0.05 0.02 0.00 0.04 0.00 0.00 0.00 10 1 0.23 0.00 0.58 -0.21 0.00 -0.52 0.00 0.00 0.00 11 6 0.00 -0.01 0.02 0.00 0.01 -0.02 -0.01 -0.02 -0.04 12 1 0.02 0.07 0.04 -0.04 -0.12 -0.06 0.10 0.29 0.14 13 1 -0.04 0.01 -0.21 0.04 -0.02 0.26 0.06 -0.03 0.36 14 6 0.00 0.01 0.02 0.00 -0.01 -0.02 0.01 -0.02 0.04 15 1 0.02 -0.07 0.04 -0.04 0.12 -0.06 -0.10 0.30 -0.14 16 1 -0.04 -0.01 -0.21 0.04 0.01 0.26 -0.06 -0.03 -0.37 40 41 42 A A A Frequencies -- 3378.1397 3378.4953 3383.0138 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4939 7.4889 7.4996 IR Inten -- 0.0028 0.0183 43.2607 Raman Activ -- 124.7456 93.4121 0.0405 Depolar (P) -- 0.6433 0.7491 0.7340 Depolar (U) -- 0.7830 0.8566 0.8466 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 2 1 0.06 0.00 0.16 0.00 0.00 0.01 -0.06 0.00 -0.16 3 6 -0.01 0.02 -0.04 -0.01 0.02 -0.04 0.01 -0.02 0.04 4 1 0.09 -0.27 0.13 0.10 -0.30 0.14 -0.09 0.28 -0.13 5 1 0.05 0.03 0.32 0.06 0.03 0.39 -0.06 -0.03 -0.37 6 6 -0.01 -0.02 -0.04 0.01 0.02 0.04 0.01 0.02 0.04 7 1 0.10 0.30 0.14 -0.09 -0.26 -0.13 -0.09 -0.26 -0.13 8 1 0.06 -0.03 0.37 -0.05 0.02 -0.36 -0.06 0.03 -0.36 9 6 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 10 1 -0.06 0.00 -0.16 -0.01 0.00 -0.02 -0.06 0.00 -0.16 11 6 0.01 0.02 0.04 -0.01 -0.02 -0.04 0.01 0.02 0.04 12 1 -0.10 -0.31 -0.15 0.09 0.25 0.12 -0.09 -0.27 -0.13 13 1 -0.06 0.03 -0.38 0.05 -0.02 0.34 -0.06 0.03 -0.37 14 6 0.01 -0.02 0.04 0.01 -0.02 0.05 0.01 -0.02 0.04 15 1 -0.09 0.26 -0.12 -0.10 0.30 -0.15 -0.09 0.26 -0.13 16 1 -0.05 -0.03 -0.31 -0.06 -0.03 -0.40 -0.05 -0.03 -0.35 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 393.13015 447.40352 730.16128 X 0.99990 0.00061 0.01381 Y -0.00061 1.00000 -0.00002 Z -0.01381 0.00001 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22032 0.19359 0.11862 Rotational constants (GHZ): 4.59070 4.03381 2.47170 1 imaginary frequencies ignored. Zero-point vibrational energy 400710.8 (Joules/Mol) 95.77218 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.48 569.80 603.15 607.21 715.18 (Kelvin) 759.75 826.99 1260.66 1261.36 1302.45 1308.74 1466.30 1564.15 1578.51 1593.31 1633.47 1636.34 1676.06 1758.18 1794.68 1823.16 1968.02 2002.13 2031.37 2035.02 2266.36 2310.59 2413.86 2416.36 2418.15 2491.94 4746.84 4747.59 4753.75 4756.72 4772.20 4775.93 4852.28 4860.38 4860.90 4867.40 Zero-point correction= 0.152623 (Hartree/Particle) Thermal correction to Energy= 0.157982 Thermal correction to Enthalpy= 0.158926 Thermal correction to Gibbs Free Energy= 0.124117 Sum of electronic and zero-point Energies= -231.466700 Sum of electronic and thermal Energies= -231.461340 Sum of electronic and thermal Enthalpies= -231.460396 Sum of electronic and thermal Free Energies= -231.495206 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.135 20.849 73.263 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.354 Vibrational 97.358 14.887 7.779 Vibration 1 0.642 1.826 2.048 Vibration 2 0.763 1.479 0.977 Vibration 3 0.782 1.428 0.895 Vibration 4 0.784 1.422 0.885 Vibration 5 0.853 1.256 0.665 Vibration 6 0.883 1.188 0.592 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.813484D-57 -57.089651 -131.453779 Total V=0 0.129349D+14 13.111764 30.190953 Vib (Bot) 0.216959D-69 -69.663622 -160.406418 Vib (Bot) 1 0.948052D+00 -0.023168 -0.053346 Vib (Bot) 2 0.451363D+00 -0.345474 -0.795484 Vib (Bot) 3 0.419111D+00 -0.377671 -0.869619 Vib (Bot) 4 0.415413D+00 -0.381520 -0.878483 Vib (Bot) 5 0.331494D+00 -0.479524 -1.104145 Vib (Bot) 6 0.303417D+00 -0.517961 -1.192649 Vib (Bot) 7 0.266494D+00 -0.574313 -1.322404 Vib (V=0) 0.344980D+01 0.537793 1.238315 Vib (V=0) 1 0.157182D+01 0.196403 0.452235 Vib (V=0) 2 0.117359D+01 0.069518 0.160070 Vib (V=0) 3 0.115242D+01 0.061611 0.141866 Vib (V=0) 4 0.115005D+01 0.060717 0.139807 Vib (V=0) 5 0.109991D+01 0.041356 0.095226 Vib (V=0) 6 0.108486D+01 0.035374 0.081451 Vib (V=0) 7 0.106659D+01 0.027996 0.064462 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128284D+06 5.108174 11.762005 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000020773 0.000047761 0.000007479 2 1 0.000008803 -0.000000465 -0.000002020 3 6 0.000020754 -0.000042953 -0.000014182 4 1 0.000020437 0.000020180 0.000005996 5 1 -0.000030212 -0.000008707 0.000026064 6 6 -0.000003243 -0.000012783 -0.000015256 7 1 -0.000000226 -0.000000160 0.000001874 8 1 0.000005285 0.000005117 0.000009952 9 6 -0.000001239 -0.000000925 -0.000046637 10 1 -0.000002092 0.000003401 -0.000008254 11 6 0.000020608 0.000022333 -0.000007404 12 1 -0.000005275 -0.000018165 -0.000003028 13 1 -0.000003808 0.000003001 -0.000002230 14 6 0.000016709 -0.000004385 0.000022101 15 1 -0.000016294 -0.000007455 0.000013738 16 1 -0.000009434 -0.000005795 0.000011807 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047761 RMS 0.000016841 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000048010 RMS 0.000007973 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 --- -0.05324 0.00394 0.00967 0.01054 0.01155 Eigenvalues --- 0.01446 0.01698 0.02046 0.02290 0.02527 Eigenvalues --- 0.02672 0.03357 0.03749 0.04117 0.04253 Eigenvalues --- 0.04709 0.05579 0.05852 0.06288 0.06508 Eigenvalues --- 0.06554 0.07262 0.07551 0.08105 0.08567 Eigenvalues --- 0.09392 0.10266 0.12734 0.32685 0.34087 Eigenvalues --- 0.35745 0.38717 0.38893 0.39099 0.39176 Eigenvalues --- 0.39537 0.39567 0.39673 0.39797 0.42931 Eigenvalues --- 0.45850 0.50570 Eigenvectors required to have negative eigenvalues: R12 R7 R8 D54 R3 1 -0.52580 0.39002 0.21584 0.15644 0.13767 R15 R14 D5 D51 R2 1 0.13764 -0.13401 0.13062 0.13017 -0.12963 Angle between quadratic step and forces= 60.89 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00015333 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03307 0.00000 0.00000 -0.00001 -0.00001 2.03306 R2 2.62529 0.00001 0.00000 0.00004 0.00004 2.62534 R3 2.62533 0.00001 0.00000 0.00000 0.00000 2.62534 R4 5.44060 0.00000 0.00000 -0.00005 -0.00005 5.44054 R5 2.03327 0.00001 0.00000 0.00006 0.00006 2.03333 R6 2.03001 0.00001 0.00000 0.00001 0.00001 2.03002 R7 3.81809 0.00000 0.00000 -0.00003 -0.00003 3.81806 R8 4.64330 -0.00001 0.00000 0.00001 0.00001 4.64331 R9 4.97239 0.00001 0.00000 0.00078 0.00078 4.97317 R10 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 R11 2.03004 -0.00001 0.00000 -0.00002 -0.00002 2.03002 R12 3.81802 0.00000 0.00000 0.00004 0.00004 3.81806 R13 2.03307 0.00000 0.00000 -0.00001 -0.00001 2.03306 R14 2.62529 0.00001 0.00000 0.00005 0.00005 2.62534 R15 2.62544 -0.00005 0.00000 -0.00010 -0.00010 2.62534 R16 2.03331 0.00001 0.00000 0.00002 0.00002 2.03333 R17 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R18 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 R19 2.03004 -0.00001 0.00000 -0.00002 -0.00002 2.03002 A1 2.06282 0.00000 0.00000 0.00001 0.00001 2.06283 A2 2.06277 0.00001 0.00000 0.00006 0.00006 2.06283 A3 2.13743 0.00000 0.00000 0.00024 0.00024 2.13767 A4 2.10311 -0.00001 0.00000 0.00003 0.00003 2.10314 A5 1.17903 0.00000 0.00000 0.00008 0.00008 1.17911 A6 1.17915 -0.00001 0.00000 -0.00004 -0.00004 1.17911 A7 2.07732 -0.00001 0.00000 -0.00025 -0.00025 2.07707 A8 2.07441 0.00003 0.00000 0.00034 0.00034 2.07474 A9 1.77767 -0.00001 0.00000 -0.00005 -0.00005 1.77762 A10 2.22233 -0.00001 0.00000 -0.00005 -0.00005 2.22228 A11 1.98653 -0.00001 0.00000 -0.00002 -0.00002 1.98651 A12 1.75505 0.00001 0.00000 0.00023 0.00023 1.75528 A13 1.68347 -0.00001 0.00000 -0.00031 -0.00031 1.68316 A14 1.43617 -0.00002 0.00000 -0.00049 -0.00049 1.43568 A15 2.07705 0.00000 0.00000 0.00002 0.00002 2.07707 A16 2.07483 0.00000 0.00000 -0.00008 -0.00008 2.07474 A17 1.77765 0.00000 0.00000 -0.00003 -0.00003 1.77762 A18 1.98646 0.00000 0.00000 0.00005 0.00005 1.98651 A19 1.75526 0.00000 0.00000 0.00002 0.00002 1.75528 A20 1.68313 0.00000 0.00000 0.00003 0.00003 1.68316 A21 2.13762 0.00000 0.00000 0.00004 0.00004 2.13767 A22 1.17913 -0.00001 0.00000 -0.00002 -0.00002 1.17911 A23 1.17910 0.00000 0.00000 0.00001 0.00001 1.17911 A24 2.06278 0.00001 0.00000 0.00005 0.00005 2.06283 A25 2.06285 0.00000 0.00000 -0.00003 -0.00003 2.06283 A26 2.10315 0.00000 0.00000 -0.00001 -0.00001 2.10314 A27 1.77754 0.00001 0.00000 0.00009 0.00009 1.77762 A28 1.68307 0.00001 0.00000 0.00009 0.00009 1.68316 A29 2.07725 -0.00001 0.00000 -0.00017 -0.00017 2.07707 A30 2.07474 0.00000 0.00000 0.00001 0.00001 2.07474 A31 1.98644 0.00001 0.00000 0.00007 0.00007 1.98651 A32 1.20132 0.00000 0.00000 -0.00016 -0.00016 1.20116 A33 1.77768 0.00001 0.00000 -0.00006 -0.00006 1.77762 A34 1.75511 0.00001 0.00000 0.00017 0.00017 1.75528 A35 1.68308 0.00000 0.00000 0.00008 0.00008 1.68316 A36 2.07720 -0.00001 0.00000 -0.00012 -0.00012 2.07707 A37 2.07480 0.00000 0.00000 -0.00006 -0.00006 2.07474 A38 1.98643 0.00001 0.00000 0.00008 0.00008 1.98651 D1 -0.31578 0.00000 0.00000 0.00022 0.00022 -0.31556 D2 -2.87112 -0.00001 0.00000 0.00009 0.00009 -2.87103 D3 1.59188 0.00000 0.00000 0.00037 0.00037 1.59224 D4 1.61177 0.00000 0.00000 0.00053 0.00053 1.61230 D5 -3.10259 0.00000 0.00000 -0.00009 -0.00009 -3.10268 D6 0.62526 -0.00001 0.00000 -0.00023 -0.00023 0.62503 D7 -1.19493 0.00000 0.00000 0.00006 0.00006 -1.19487 D8 -1.17503 0.00000 0.00000 0.00022 0.00022 -1.17482 D9 -2.33944 0.00000 0.00000 -0.00009 -0.00009 -2.33952 D10 1.38841 -0.00001 0.00000 -0.00022 -0.00022 1.38819 D11 -0.43178 0.00000 0.00000 0.00006 0.00006 -0.43172 D12 -0.41188 0.00000 0.00000 0.00022 0.00022 -0.41166 D13 0.31575 0.00000 0.00000 -0.00019 -0.00019 0.31556 D14 2.87122 0.00000 0.00000 -0.00018 -0.00018 2.87103 D15 -1.59204 -0.00001 0.00000 -0.00020 -0.00020 -1.59224 D16 3.10257 0.00000 0.00000 0.00012 0.00012 3.10268 D17 -0.62515 0.00000 0.00000 0.00012 0.00012 -0.62503 D18 1.19477 0.00000 0.00000 0.00010 0.00010 1.19487 D19 2.33946 0.00000 0.00000 0.00006 0.00006 2.33952 D20 -1.38826 -0.00001 0.00000 0.00007 0.00007 -1.38819 D21 0.43167 -0.00001 0.00000 0.00005 0.00005 0.43172 D22 -3.14143 0.00000 0.00000 -0.00017 -0.00017 3.14159 D23 -1.22058 0.00000 0.00000 -0.00012 -0.00012 -1.22071 D24 1.22084 0.00000 0.00000 -0.00013 -0.00013 1.22071 D25 -1.22055 0.00000 0.00000 -0.00016 -0.00016 -1.22071 D26 0.70030 0.00001 0.00000 -0.00012 -0.00012 0.70018 D27 -3.14146 0.00000 0.00000 -0.00013 -0.00013 3.14159 D28 1.22087 0.00000 0.00000 -0.00016 -0.00016 1.22071 D29 -3.14147 0.00000 0.00000 -0.00012 -0.00012 3.14159 D30 -0.70005 0.00000 0.00000 -0.00013 -0.00013 -0.70018 D31 0.95965 0.00001 0.00000 -0.00015 -0.00015 0.95950 D32 -1.15819 0.00001 0.00000 -0.00021 -0.00021 -1.15839 D33 3.10488 -0.00001 0.00000 -0.00035 -0.00035 3.10453 D34 0.98705 0.00000 0.00000 -0.00040 -0.00040 0.98664 D35 -1.15800 -0.00001 0.00000 -0.00040 -0.00040 -1.15839 D36 3.00735 -0.00001 0.00000 -0.00045 -0.00045 3.00690 D37 0.82254 0.00001 0.00000 0.00031 0.00031 0.82285 D38 -0.95935 0.00000 0.00000 -0.00015 -0.00015 -0.95950 D39 -3.10447 0.00001 0.00000 -0.00006 -0.00006 -3.10453 D40 1.15860 0.00000 0.00000 -0.00020 -0.00020 1.15839 D41 -3.10436 0.00000 0.00000 -0.00017 -0.00017 -3.10453 D42 1.03370 0.00001 0.00000 -0.00008 -0.00008 1.03362 D43 -0.98642 0.00000 0.00000 -0.00022 -0.00022 -0.98664 D44 1.15863 -0.00001 0.00000 -0.00024 -0.00024 1.15839 D45 -0.98649 0.00000 0.00000 -0.00015 -0.00015 -0.98664 D46 -3.00661 -0.00001 0.00000 -0.00029 -0.00029 -3.00690 D47 -0.43174 -0.00001 0.00000 0.00003 0.00003 -0.43172 D48 -2.33955 0.00000 0.00000 0.00003 0.00003 -2.33952 D49 1.38800 0.00000 0.00000 0.00019 0.00019 1.38819 D50 1.59218 -0.00001 0.00000 0.00006 0.00006 1.59224 D51 -0.31563 0.00000 0.00000 0.00006 0.00006 -0.31556 D52 -2.87126 0.00000 0.00000 0.00023 0.00023 -2.87103 D53 -1.19489 -0.00001 0.00000 0.00002 0.00002 -1.19487 D54 -3.10270 0.00000 0.00000 0.00002 0.00002 -3.10268 D55 0.62485 0.00000 0.00000 0.00018 0.00018 0.62503 D56 0.43166 0.00000 0.00000 0.00005 0.00005 0.43172 D57 2.33935 0.00001 0.00000 0.00017 0.00017 2.33952 D58 -1.38821 0.00000 0.00000 0.00002 0.00002 -1.38819 D59 -1.59224 0.00000 0.00000 -0.00001 -0.00001 -1.59224 D60 0.31545 0.00000 0.00000 0.00011 0.00011 0.31556 D61 2.87108 -0.00001 0.00000 -0.00005 -0.00005 2.87103 D62 1.19482 0.00000 0.00000 0.00005 0.00005 1.19487 D63 3.10251 0.00001 0.00000 0.00017 0.00017 3.10268 D64 -0.62505 -0.00001 0.00000 0.00002 0.00002 -0.62503 D65 2.29944 0.00000 0.00000 0.00012 0.00012 2.29956 D66 -1.39996 0.00000 0.00000 -0.00005 -0.00005 -1.40001 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000725 0.001800 YES RMS Displacement 0.000153 0.001200 YES Predicted change in Energy=-4.201081D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3892 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3893 -DE/DX = 0.0 ! ! R4 R(1,9) 2.879 -DE/DX = 0.0 ! ! R5 R(3,4) 1.076 -DE/DX = 0.0 ! ! R6 R(3,5) 1.0742 -DE/DX = 0.0 ! ! R7 R(3,11) 2.0204 -DE/DX = 0.0 ! ! R8 R(3,12) 2.4571 -DE/DX = 0.0 ! ! R9 R(4,12) 2.6313 -DE/DX = 0.0 ! ! R10 R(6,7) 1.076 -DE/DX = 0.0 ! ! R11 R(6,8) 1.0742 -DE/DX = 0.0 ! ! R12 R(6,14) 2.0204 -DE/DX = 0.0 ! ! R13 R(9,10) 1.0759 -DE/DX = 0.0 ! ! R14 R(9,11) 1.3892 -DE/DX = 0.0 ! ! R15 R(9,14) 1.3893 -DE/DX = 0.0 ! ! R16 R(11,12) 1.076 -DE/DX = 0.0 ! ! R17 R(11,13) 1.0742 -DE/DX = 0.0 ! ! R18 R(14,15) 1.076 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0742 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1908 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.1881 -DE/DX = 0.0 ! ! A3 A(2,1,9) 122.4656 -DE/DX = 0.0 ! ! A4 A(3,1,6) 120.4994 -DE/DX = 0.0 ! ! A5 A(3,1,9) 67.5534 -DE/DX = 0.0 ! ! A6 A(6,1,9) 67.5606 -DE/DX = 0.0 ! ! A7 A(1,3,4) 119.0217 -DE/DX = 0.0 ! ! A8 A(1,3,5) 118.8547 -DE/DX = 0.0 ! ! A9 A(1,3,11) 101.8531 -DE/DX = 0.0 ! ! A10 A(1,3,12) 127.33 -DE/DX = 0.0 ! ! A11 A(4,3,5) 113.8197 -DE/DX = 0.0 ! ! A12 A(4,3,11) 100.557 -DE/DX = 0.0 ! ! A13 A(5,3,11) 96.4558 -DE/DX = 0.0 ! ! A14 A(5,3,12) 82.2868 -DE/DX = 0.0 ! ! A15 A(1,6,7) 119.0063 -DE/DX = 0.0 ! ! A16 A(1,6,8) 118.8788 -DE/DX = 0.0 ! ! A17 A(1,6,14) 101.8521 -DE/DX = 0.0 ! ! A18 A(7,6,8) 113.8158 -DE/DX = 0.0 ! ! A19 A(7,6,14) 100.5691 -DE/DX = 0.0 ! ! A20 A(8,6,14) 96.4364 -DE/DX = 0.0 ! ! A21 A(1,9,10) 122.4768 -DE/DX = 0.0 ! ! A22 A(1,9,11) 67.5593 -DE/DX = 0.0 ! ! A23 A(1,9,14) 67.5575 -DE/DX = 0.0 ! ! A24 A(10,9,11) 118.1884 -DE/DX = 0.0 ! ! A25 A(10,9,14) 118.1928 -DE/DX = 0.0 ! ! A26 A(11,9,14) 120.5017 -DE/DX = 0.0 ! ! A27 A(3,11,9) 101.8453 -DE/DX = 0.0 ! ! A28 A(3,11,13) 96.4328 -DE/DX = 0.0 ! ! A29 A(9,11,12) 119.0176 -DE/DX = 0.0 ! ! A30 A(9,11,13) 118.8738 -DE/DX = 0.0 ! ! A31 A(12,11,13) 113.8149 -DE/DX = 0.0 ! ! A32 A(4,12,11) 68.8305 -DE/DX = 0.0 ! ! A33 A(6,14,9) 101.8538 -DE/DX = 0.0 ! ! A34 A(6,14,15) 100.5605 -DE/DX = 0.0 ! ! A35 A(6,14,16) 96.4333 -DE/DX = 0.0 ! ! A36 A(9,14,15) 119.0146 -DE/DX = 0.0 ! ! A37 A(9,14,16) 118.8775 -DE/DX = 0.0 ! ! A38 A(15,14,16) 113.8142 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -18.0931 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -164.5032 -DE/DX = 0.0 ! ! D3 D(2,1,3,11) 91.2078 -DE/DX = 0.0 ! ! D4 D(2,1,3,12) 92.3477 -DE/DX = 0.0 ! ! D5 D(6,1,3,4) -177.7653 -DE/DX = 0.0 ! ! D6 D(6,1,3,5) 35.8246 -DE/DX = 0.0 ! ! D7 D(6,1,3,11) -68.4644 -DE/DX = 0.0 ! ! D8 D(6,1,3,12) -67.3245 -DE/DX = 0.0 ! ! D9 D(9,1,3,4) -134.0398 -DE/DX = 0.0 ! ! D10 D(9,1,3,5) 79.5501 -DE/DX = 0.0 ! ! D11 D(9,1,3,11) -24.7389 -DE/DX = 0.0 ! ! D12 D(9,1,3,12) -23.599 -DE/DX = 0.0 ! ! D13 D(2,1,6,7) 18.0911 -DE/DX = 0.0 ! ! D14 D(2,1,6,8) 164.5087 -DE/DX = 0.0 ! ! D15 D(2,1,6,14) -91.2174 -DE/DX = 0.0 ! ! D16 D(3,1,6,7) 177.7639 -DE/DX = 0.0 ! ! D17 D(3,1,6,8) -35.8186 -DE/DX = 0.0 ! ! D18 D(3,1,6,14) 68.4554 -DE/DX = 0.0 ! ! D19 D(9,1,6,7) 134.0412 -DE/DX = 0.0 ! ! D20 D(9,1,6,8) -79.5412 -DE/DX = 0.0 ! ! D21 D(9,1,6,14) 24.7327 -DE/DX = 0.0 ! ! D22 D(2,1,9,10) 180.0095 -DE/DX = 0.0 ! ! D23 D(2,1,9,11) -69.9343 -DE/DX = 0.0 ! ! D24 D(2,1,9,14) 69.949 -DE/DX = 0.0 ! ! D25 D(3,1,9,10) -69.9321 -DE/DX = 0.0 ! ! D26 D(3,1,9,11) 40.1241 -DE/DX = 0.0 ! ! D27 D(3,1,9,14) 180.0073 -DE/DX = 0.0 ! ! D28 D(6,1,9,10) 69.9507 -DE/DX = 0.0 ! ! D29 D(6,1,9,11) 180.0069 -DE/DX = 0.0 ! ! D30 D(6,1,9,14) -40.1099 -DE/DX = 0.0 ! ! D31 D(1,3,11,9) 54.9839 -DE/DX = 0.0 ! ! D32 D(1,3,11,13) -66.3592 -DE/DX = 0.0 ! ! D33 D(4,3,11,9) 177.8967 -DE/DX = 0.0 ! ! D34 D(4,3,11,13) 56.5536 -DE/DX = 0.0 ! ! D35 D(5,3,11,9) -66.3483 -DE/DX = 0.0 ! ! D36 D(5,3,11,13) 172.3086 -DE/DX = 0.0 ! ! D37 D(11,4,12,3) 47.1283 -DE/DX = 0.0 ! ! D38 D(1,6,14,9) -54.9667 -DE/DX = 0.0 ! ! D39 D(1,6,14,15) -177.8733 -DE/DX = 0.0 ! ! D40 D(1,6,14,16) 66.3826 -DE/DX = 0.0 ! ! D41 D(7,6,14,9) -177.8669 -DE/DX = 0.0 ! ! D42 D(7,6,14,15) 59.2265 -DE/DX = 0.0 ! ! D43 D(7,6,14,16) -56.5176 -DE/DX = 0.0 ! ! D44 D(8,6,14,9) 66.3846 -DE/DX = 0.0 ! ! D45 D(8,6,14,15) -56.5219 -DE/DX = 0.0 ! ! D46 D(8,6,14,16) -172.266 -DE/DX = 0.0 ! ! D47 D(1,9,11,3) -24.7371 -DE/DX = 0.0 ! ! D48 D(1,9,11,12) -134.0466 -DE/DX = 0.0 ! ! D49 D(1,9,11,13) 79.5265 -DE/DX = 0.0 ! ! D50 D(10,9,11,3) 91.2254 -DE/DX = 0.0 ! ! D51 D(10,9,11,12) -18.0841 -DE/DX = 0.0 ! ! D52 D(10,9,11,13) -164.5111 -DE/DX = 0.0 ! ! D53 D(14,9,11,3) -68.4622 -DE/DX = 0.0 ! ! D54 D(14,9,11,12) -177.7716 -DE/DX = 0.0 ! ! D55 D(14,9,11,13) 35.8014 -DE/DX = 0.0 ! ! D56 D(1,9,14,6) 24.7324 -DE/DX = 0.0 ! ! D57 D(1,9,14,15) 134.0349 -DE/DX = 0.0 ! ! D58 D(1,9,14,16) -79.5384 -DE/DX = 0.0 ! ! D59 D(10,9,14,6) -91.2285 -DE/DX = 0.0 ! ! D60 D(10,9,14,15) 18.0741 -DE/DX = 0.0 ! ! D61 D(10,9,14,16) 164.5008 -DE/DX = 0.0 ! ! D62 D(11,9,14,6) 68.4582 -DE/DX = 0.0 ! ! D63 D(11,9,14,15) 177.7607 -DE/DX = 0.0 ! ! D64 D(11,9,14,16) -35.8126 -DE/DX = 0.0 ! ! D65 D(9,11,12,4) 131.7482 -DE/DX = 0.0 ! ! D66 D(13,11,12,4) -80.2115 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-266|Freq|RHF|3-21G|C6H10|JB713|08-Dec-2015| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Tit le Card Required||0,1|C,0.267972642,0.3862112373,-0.3123876627|H,0.466 9164557,1.443474457,-0.3211434959|C,-0.0770896986,-0.2066877257,0.8956 715428|H,0.143980403,0.3104883385,1.8129220635|H,-0.0326288498,-1.2767 353635,0.979375194|C,-0.0445069409,-0.2327434304,-1.5162614831|H,0.201 5100083,0.2648197258,-2.4380391717|H,0.0016646204,-1.3043357417,-1.576 016827|C,-2.4047790146,-0.6836861308,-0.3367546638|H,-2.6039323102,-1. 74090944,-0.3278516856|C,-2.0923302835,-0.0646008658,0.8670343834|H,-2 .3383694349,-0.5618435193,1.7889596247|H,-2.1382872374,1.007005849,0.9 265024769|C,-2.0597277629,-0.0909204639,-1.5449712477|H,-2.2807880399, 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File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 08 12:29:19 2015.