Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1336. 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. 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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 10-Nov-2015 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\vr813\3rd year comp lab\opt_chair_TS_guess_(c).chk Default route: MaxDisk=10GB --------------------------------------------------------------------- # opt=modredundant hf/3-21g geom=connectivity integral=grid=ultrafine --------------------------------------------------------------------- 1/18=120,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------- opt_chair_ts_guess_(c) ---------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.41188 0.25229 -0.84771 H 2.3371 -0.27622 -0.72806 H 1.43861 1.32269 -0.7642 C 0.22269 -0.41833 -1.10102 H 0.2565 -1.49094 -1.17432 C -1.00726 0.20462 -1.26595 H -1.89804 -0.35968 -1.46026 H -1.10139 1.27263 -1.20333 C -1.41188 -0.25229 0.84771 H -2.3371 0.27622 0.72806 H -1.43861 -1.32269 0.7642 C -0.22269 0.41833 1.10102 H -0.2565 1.49094 1.17432 C 1.00726 -0.20462 1.26595 H 1.89804 0.35968 1.46026 H 1.10139 -1.27263 1.20333 Add virtual bond connecting atoms C9 and C6 Dist= 4.16D+00. Add virtual bond connecting atoms H10 and H7 Dist= 4.39D+00. Add virtual bond connecting atoms C14 and C1 Dist= 4.16D+00. Add virtual bond connecting atoms H15 and H2 Dist= 4.39D+00. The following ModRedundant input section has been read: B 6 9 F B 1 14 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0722 estimate D2E/DX2 ! ! R2 R(1,3) 1.074 estimate D2E/DX2 ! ! R3 R(1,4) 1.3885 estimate D2E/DX2 ! ! R4 R(1,14) 2.2 Frozen ! ! R5 R(2,15) 2.3208 estimate D2E/DX2 ! ! R6 R(4,5) 1.0756 estimate D2E/DX2 ! ! R7 R(4,6) 1.3885 estimate D2E/DX2 ! ! R8 R(6,7) 1.0722 estimate D2E/DX2 ! ! R9 R(6,8) 1.074 estimate D2E/DX2 ! ! R10 R(6,9) 2.2 Frozen ! ! R11 R(7,10) 2.3208 estimate D2E/DX2 ! ! R12 R(9,10) 1.0722 estimate D2E/DX2 ! ! R13 R(9,11) 1.074 estimate D2E/DX2 ! ! R14 R(9,12) 1.3885 estimate D2E/DX2 ! ! R15 R(12,13) 1.0756 estimate D2E/DX2 ! ! R16 R(12,14) 1.3885 estimate D2E/DX2 ! ! R17 R(14,15) 1.0722 estimate D2E/DX2 ! ! R18 R(14,16) 1.074 estimate D2E/DX2 ! ! A1 A(2,1,3) 117.4591 estimate D2E/DX2 ! ! A2 A(2,1,4) 121.4197 estimate D2E/DX2 ! ! A3 A(2,1,14) 87.0839 estimate D2E/DX2 ! ! A4 A(3,1,4) 121.1212 estimate D2E/DX2 ! ! A5 A(3,1,14) 97.8664 estimate D2E/DX2 ! ! A6 A(4,1,14) 85.2652 estimate D2E/DX2 ! ! A7 A(1,2,15) 78.8666 estimate D2E/DX2 ! ! A8 A(1,4,5) 117.8473 estimate D2E/DX2 ! ! A9 A(1,4,6) 124.3054 estimate D2E/DX2 ! ! A10 A(5,4,6) 117.8473 estimate D2E/DX2 ! ! A11 A(4,6,7) 121.4197 estimate D2E/DX2 ! ! A12 A(4,6,8) 121.1212 estimate D2E/DX2 ! ! A13 A(4,6,9) 87.4567 estimate D2E/DX2 ! ! A14 A(7,6,8) 117.4591 estimate D2E/DX2 ! ! A15 A(7,6,9) 84.9527 estimate D2E/DX2 ! ! A16 A(8,6,9) 97.7238 estimate D2E/DX2 ! ! A17 A(6,7,10) 80.9139 estimate D2E/DX2 ! ! A18 A(6,9,10) 87.0839 estimate D2E/DX2 ! ! A19 A(6,9,11) 97.8664 estimate D2E/DX2 ! ! A20 A(6,9,12) 85.2652 estimate D2E/DX2 ! ! A21 A(10,9,11) 117.4591 estimate D2E/DX2 ! ! A22 A(10,9,12) 121.4197 estimate D2E/DX2 ! ! A23 A(11,9,12) 121.1212 estimate D2E/DX2 ! ! A24 A(7,10,9) 78.8666 estimate D2E/DX2 ! ! A25 A(9,12,13) 117.8473 estimate D2E/DX2 ! ! A26 A(9,12,14) 124.3054 estimate D2E/DX2 ! ! A27 A(13,12,14) 117.8473 estimate D2E/DX2 ! ! A28 A(1,14,12) 87.4567 estimate D2E/DX2 ! ! A29 A(1,14,15) 84.9527 estimate D2E/DX2 ! ! A30 A(1,14,16) 97.7238 estimate D2E/DX2 ! ! A31 A(12,14,15) 121.4197 estimate D2E/DX2 ! ! A32 A(12,14,16) 121.1212 estimate D2E/DX2 ! ! A33 A(15,14,16) 117.4591 estimate D2E/DX2 ! ! A34 A(2,15,14) 80.9139 estimate D2E/DX2 ! ! D1 D(3,1,2,15) 73.1298 estimate D2E/DX2 ! ! D2 D(4,1,2,15) -106.8702 estimate D2E/DX2 ! ! D3 D(14,1,2,15) -24.2224 estimate D2E/DX2 ! ! D4 D(2,1,4,5) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,4,6) 180.0 estimate D2E/DX2 ! ! D6 D(3,1,4,5) -180.0 estimate D2E/DX2 ! ! D7 D(3,1,4,6) 0.0 estimate D2E/DX2 ! ! D8 D(14,1,4,5) -83.6608 estimate D2E/DX2 ! ! D9 D(14,1,4,6) 96.3392 estimate D2E/DX2 ! ! D10 D(2,1,14,12) -177.1352 estimate D2E/DX2 ! ! D11 D(2,1,14,15) 61.0098 estimate D2E/DX2 ! ! D12 D(2,1,14,16) -56.0661 estimate D2E/DX2 ! ! D13 D(3,1,14,12) 65.5382 estimate D2E/DX2 ! ! D14 D(3,1,14,15) -56.3168 estimate D2E/DX2 ! ! D15 D(3,1,14,16) -173.3926 estimate D2E/DX2 ! ! D16 D(4,1,14,12) -55.2658 estimate D2E/DX2 ! ! D17 D(4,1,14,15) -177.1208 estimate D2E/DX2 ! ! D18 D(4,1,14,16) 65.8034 estimate D2E/DX2 ! ! D19 D(1,2,15,14) 58.3653 estimate D2E/DX2 ! ! D20 D(1,4,6,7) -180.0 estimate D2E/DX2 ! ! D21 D(1,4,6,8) 0.0 estimate D2E/DX2 ! ! D22 D(1,4,6,9) -97.4887 estimate D2E/DX2 ! ! D23 D(5,4,6,7) 0.0 estimate D2E/DX2 ! ! D24 D(5,4,6,8) 180.0 estimate D2E/DX2 ! ! D25 D(5,4,6,9) 82.5113 estimate D2E/DX2 ! ! D26 D(4,6,7,10) 108.0315 estimate D2E/DX2 ! ! D27 D(8,6,7,10) -71.9685 estimate D2E/DX2 ! ! D28 D(9,6,7,10) 24.1252 estimate D2E/DX2 ! ! D29 D(4,6,9,10) 177.1352 estimate D2E/DX2 ! ! D30 D(4,6,9,11) -65.5382 estimate D2E/DX2 ! ! D31 D(4,6,9,12) 55.2658 estimate D2E/DX2 ! ! D32 D(7,6,9,10) -61.0098 estimate D2E/DX2 ! ! D33 D(7,6,9,11) 56.3168 estimate D2E/DX2 ! ! D34 D(7,6,9,12) 177.1208 estimate D2E/DX2 ! ! D35 D(8,6,9,10) 56.0661 estimate D2E/DX2 ! ! D36 D(8,6,9,11) 173.3926 estimate D2E/DX2 ! ! D37 D(8,6,9,12) -65.8034 estimate D2E/DX2 ! ! D38 D(6,7,10,9) -58.3653 estimate D2E/DX2 ! ! D39 D(6,9,10,7) 24.2224 estimate D2E/DX2 ! ! D40 D(11,9,10,7) -73.1298 estimate D2E/DX2 ! ! D41 D(12,9,10,7) 106.8702 estimate D2E/DX2 ! ! D42 D(6,9,12,13) 83.6608 estimate D2E/DX2 ! ! D43 D(6,9,12,14) -96.3392 estimate D2E/DX2 ! ! D44 D(10,9,12,13) 0.0 estimate D2E/DX2 ! ! D45 D(10,9,12,14) -180.0 estimate D2E/DX2 ! ! D46 D(11,9,12,13) 180.0 estimate D2E/DX2 ! ! D47 D(11,9,12,14) 0.0 estimate D2E/DX2 ! ! D48 D(9,12,14,1) 97.4887 estimate D2E/DX2 ! ! D49 D(9,12,14,15) 180.0 estimate D2E/DX2 ! ! D50 D(9,12,14,16) 0.0 estimate D2E/DX2 ! ! D51 D(13,12,14,1) -82.5113 estimate D2E/DX2 ! ! D52 D(13,12,14,15) 0.0 estimate D2E/DX2 ! ! D53 D(13,12,14,16) -180.0 estimate D2E/DX2 ! ! D54 D(1,14,15,2) -24.1252 estimate D2E/DX2 ! ! D55 D(12,14,15,2) -108.0315 estimate D2E/DX2 ! ! D56 D(16,14,15,2) 71.9685 estimate D2E/DX2 ! -------------------------------------------------------------------------------- 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.411882 0.252287 -0.847706 2 1 0 2.337101 -0.276224 -0.728063 3 1 0 1.438609 1.322685 -0.764198 4 6 0 0.222695 -0.418333 -1.101022 5 1 0 0.256502 -1.490945 -1.174316 6 6 0 -1.007265 0.204618 -1.265945 7 1 0 -1.898039 -0.359678 -1.460263 8 1 0 -1.101391 1.272634 -1.203330 9 6 0 -1.411882 -0.252287 0.847706 10 1 0 -2.337101 0.276224 0.728063 11 1 0 -1.438609 -1.322685 0.764198 12 6 0 -0.222695 0.418333 1.101022 13 1 0 -0.256502 1.490945 1.174316 14 6 0 1.007265 -0.204618 1.265945 15 1 0 1.898039 0.359678 1.460263 16 1 0 1.101391 -1.272634 1.203330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072226 0.000000 3 H 1.073983 1.834422 0.000000 4 C 1.388549 2.151745 2.150126 0.000000 5 H 2.116704 2.450220 3.079300 1.075644 0.000000 6 C 2.455497 3.421302 2.735712 1.388549 2.116704 7 H 3.421302 4.298778 3.801062 2.151745 2.450220 8 H 2.735712 3.801062 2.578166 2.150126 3.079300 9 C 3.332066 4.066755 3.633741 2.548913 2.899372 10 H 4.066755 4.926831 4.192601 3.221881 3.669974 11 H 3.633741 4.192601 4.196708 2.656469 2.580610 12 C 2.548913 3.221881 2.656469 2.397370 3.008677 13 H 2.899372 3.669974 2.580610 3.008677 3.830263 14 C 2.200000 2.397845 2.576857 2.502750 2.858873 15 H 2.361060 2.320758 2.467121 3.157889 3.613925 16 H 2.574595 2.500018 3.274228 2.609977 2.532726 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 2.200000 2.361060 2.574595 0.000000 10 H 2.397845 2.320758 2.500018 1.072226 0.000000 11 H 2.576857 2.467121 3.274228 1.073983 1.834422 12 C 2.502750 3.157889 2.609977 1.388549 2.151745 13 H 2.858873 3.613925 2.532726 2.116704 2.450220 14 C 3.261329 3.987109 3.567355 2.455497 3.421302 15 H 3.987109 4.843258 4.113976 3.421302 4.298778 16 H 3.567355 4.113976 4.137954 2.735712 3.801062 11 12 13 14 15 11 H 0.000000 12 C 2.150126 0.000000 13 H 3.079300 1.075644 0.000000 14 C 2.735712 1.388549 2.116704 0.000000 15 H 3.801062 2.151745 2.450220 1.072226 0.000000 16 H 2.578166 2.150126 3.079300 1.073983 1.834422 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.411882 0.252287 -0.847706 2 1 0 2.337101 -0.276224 -0.728063 3 1 0 1.438609 1.322685 -0.764198 4 6 0 0.222695 -0.418333 -1.101022 5 1 0 0.256502 -1.490945 -1.174316 6 6 0 -1.007265 0.204618 -1.265945 7 1 0 -1.898039 -0.359678 -1.460263 8 1 0 -1.101391 1.272634 -1.203330 9 6 0 -1.411882 -0.252287 0.847706 10 1 0 -2.337101 0.276224 0.728063 11 1 0 -1.438609 -1.322685 0.764198 12 6 0 -0.222695 0.418333 1.101022 13 1 0 -0.256502 1.490945 1.174316 14 6 0 1.007265 -0.204618 1.265945 15 1 0 1.898039 0.359678 1.460263 16 1 0 1.101391 -1.272634 1.203330 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4332347 4.2738212 2.5852581 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 233.4827846377 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.23D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.545245931 A.U. after 11 cycles NFock= 11 Conv=0.52D-08 -V/T= 2.0012 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.17247 -11.17220 -11.16837 -11.16823 -11.15344 Alpha occ. eigenvalues -- -11.15283 -1.10722 -1.02242 -0.95600 -0.87037 Alpha occ. eigenvalues -- -0.76256 -0.76142 -0.65065 -0.63623 -0.61512 Alpha occ. eigenvalues -- -0.58443 -0.54569 -0.51369 -0.51026 -0.49563 Alpha occ. eigenvalues -- -0.49562 -0.28149 -0.26989 Alpha virt. eigenvalues -- 0.13343 0.19916 0.26433 0.26776 0.27420 Alpha virt. eigenvalues -- 0.29855 0.32338 0.33633 0.37119 0.37445 Alpha virt. eigenvalues -- 0.38146 0.38214 0.43488 0.52712 0.55424 Alpha virt. eigenvalues -- 0.57034 0.62040 0.88407 0.88453 0.91895 Alpha virt. eigenvalues -- 0.94728 0.96129 1.01132 1.04122 1.06529 Alpha virt. eigenvalues -- 1.06607 1.08938 1.10980 1.14881 1.18327 Alpha virt. eigenvalues -- 1.22546 1.29431 1.29986 1.33008 1.35094 Alpha virt. eigenvalues -- 1.35145 1.38241 1.41748 1.42159 1.42753 Alpha virt. eigenvalues -- 1.48082 1.55314 1.58795 1.65872 1.74948 Alpha virt. eigenvalues -- 1.83126 1.83748 2.11526 2.22615 2.30041 Alpha virt. eigenvalues -- 2.66168 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.360730 0.392821 0.397555 0.474089 -0.038731 -0.094228 2 H 0.392821 0.451456 -0.020410 -0.046061 -0.001337 0.002432 3 H 0.397555 -0.020410 0.461017 -0.051275 0.001848 0.001804 4 C 0.474089 -0.046061 -0.051275 5.420967 0.405496 0.476674 5 H -0.038731 -0.001337 0.001848 0.405496 0.450673 -0.038314 6 C -0.094228 0.002432 0.001804 0.476674 -0.038314 5.376150 7 H 0.002433 -0.000044 0.000010 -0.046022 -0.001350 0.393685 8 H 0.001750 0.000011 0.001405 -0.051665 0.001857 0.398573 9 C -0.015038 0.000053 0.000386 -0.073385 0.000673 0.033921 10 H 0.000053 0.000000 -0.000001 0.000689 0.000025 -0.007958 11 H 0.000386 -0.000001 0.000004 -0.001448 0.000647 -0.009236 12 C -0.073385 0.000689 -0.001448 -0.173968 0.000997 -0.082250 13 H 0.000673 0.000025 0.000647 0.000997 0.000019 0.000603 14 C 0.033921 -0.007958 -0.009236 -0.082250 0.000603 -0.019738 15 H -0.008672 -0.001623 -0.000344 0.000330 0.000033 0.000106 16 H -0.009607 -0.000220 0.000503 -0.002011 0.000613 0.000518 7 8 9 10 11 12 1 C 0.002433 0.001750 -0.015038 0.000053 0.000386 -0.073385 2 H -0.000044 0.000011 0.000053 0.000000 -0.000001 0.000689 3 H 0.000010 0.001405 0.000386 -0.000001 0.000004 -0.001448 4 C -0.046022 -0.051665 -0.073385 0.000689 -0.001448 -0.173968 5 H -0.001350 0.001857 0.000673 0.000025 0.000647 0.000997 6 C 0.393685 0.398573 0.033921 -0.007958 -0.009236 -0.082250 7 H 0.452503 -0.020321 -0.008672 -0.001623 -0.000344 0.000330 8 H -0.020321 0.463172 -0.009607 -0.000220 0.000503 -0.002011 9 C -0.008672 -0.009607 5.360730 0.392821 0.397555 0.474089 10 H -0.001623 -0.000220 0.392821 0.451456 -0.020410 -0.046061 11 H -0.000344 0.000503 0.397555 -0.020410 0.461017 -0.051275 12 C 0.000330 -0.002011 0.474089 -0.046061 -0.051275 5.420967 13 H 0.000033 0.000613 -0.038731 -0.001337 0.001848 0.405496 14 C 0.000106 0.000518 -0.094228 0.002432 0.001804 0.476674 15 H 0.000000 -0.000003 0.002433 -0.000044 0.000010 -0.046022 16 H -0.000003 0.000003 0.001750 0.000011 0.001405 -0.051665 13 14 15 16 1 C 0.000673 0.033921 -0.008672 -0.009607 2 H 0.000025 -0.007958 -0.001623 -0.000220 3 H 0.000647 -0.009236 -0.000344 0.000503 4 C 0.000997 -0.082250 0.000330 -0.002011 5 H 0.000019 0.000603 0.000033 0.000613 6 C 0.000603 -0.019738 0.000106 0.000518 7 H 0.000033 0.000106 0.000000 -0.000003 8 H 0.000613 0.000518 -0.000003 0.000003 9 C -0.038731 -0.094228 0.002433 0.001750 10 H -0.001337 0.002432 -0.000044 0.000011 11 H 0.001848 0.001804 0.000010 0.001405 12 C 0.405496 0.476674 -0.046022 -0.051665 13 H 0.450673 -0.038314 -0.001350 0.001857 14 C -0.038314 5.376150 0.393685 0.398573 15 H -0.001350 0.393685 0.452503 -0.020321 16 H 0.001857 0.398573 -0.020321 0.463172 Mulliken charges: 1 1 C -0.424752 2 H 0.230167 3 H 0.217537 4 C -0.251157 5 H 0.216247 6 C -0.432744 7 H 0.229279 8 H 0.215422 9 C -0.424752 10 H 0.230167 11 H 0.217537 12 C -0.251157 13 H 0.216247 14 C -0.432744 15 H 0.229279 16 H 0.215422 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.022953 4 C -0.034910 6 C 0.011958 9 C 0.022953 12 C -0.034910 14 C 0.011958 Electronic spatial extent (au): = 556.1789 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.2636 YY= -35.6798 ZZ= -47.7853 XY= 0.0642 XZ= 1.9934 YZ= 0.0865 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.3126 YY= 3.8965 ZZ= -8.2090 XY= 0.0642 XZ= 1.9934 YZ= 0.0865 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -312.7763 YYYY= -92.0161 ZZZZ= -379.2427 XXXY= -3.5804 XXXZ= 8.3285 YYYX= -2.3221 YYYZ= 0.5208 ZZZX= 8.2305 ZZZY= 1.6905 XXYY= -69.9044 XXZZ= -116.1709 YYZZ= -70.4312 XXYZ= 2.8080 YYXZ= 1.0638 ZZXY= -0.0631 N-N= 2.334827846377D+02 E-N=-1.005194240621D+03 KE= 2.312706900811D+02 Symmetry AG KE= 1.141438218526D+02 Symmetry AU KE= 1.171268682286D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.026894561 -0.027516463 0.019751709 2 1 0.001244055 0.000897840 -0.012286839 3 1 0.001787684 -0.001107538 -0.006621072 4 6 0.016955078 0.012680226 -0.103999086 5 1 -0.000106306 0.000637344 0.000790170 6 6 0.017257858 -0.026783813 0.024693433 7 1 0.003199191 0.000974512 -0.013384255 8 1 0.000386568 -0.001273732 -0.007063220 9 6 0.026894561 0.027516463 -0.019751709 10 1 -0.001244055 -0.000897840 0.012286839 11 1 -0.001787684 0.001107538 0.006621072 12 6 -0.016955078 -0.012680226 0.103999086 13 1 0.000106306 -0.000637344 -0.000790170 14 6 -0.017257858 0.026783813 -0.024693433 15 1 -0.003199191 -0.000974512 0.013384255 16 1 -0.000386568 0.001273732 0.007063220 ------------------------------------------------------------------- Cartesian Forces: Max 0.103999086 RMS 0.025169637 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027225331 RMS 0.009783246 Search for a local minimum. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01109 0.01939 0.02240 0.02240 0.03299 Eigenvalues --- 0.03333 0.03483 0.03633 0.04269 0.04297 Eigenvalues --- 0.04717 0.05320 0.05936 0.07086 0.07260 Eigenvalues --- 0.07683 0.07711 0.08031 0.08061 0.08304 Eigenvalues --- 0.09138 0.12074 0.14652 0.16000 0.16000 Eigenvalues --- 0.20570 0.31988 0.33157 0.33232 0.33762 Eigenvalues --- 0.36526 0.36526 0.36731 0.36731 0.36731 Eigenvalues --- 0.36731 0.39919 0.43275 0.47572 0.47572 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.35920687D-02 EMin= 1.10948087D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.989 Iteration 1 RMS(Cart)= 0.06314654 RMS(Int)= 0.00417665 Iteration 2 RMS(Cart)= 0.00338902 RMS(Int)= 0.00273381 Iteration 3 RMS(Cart)= 0.00001089 RMS(Int)= 0.00273379 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00273379 Iteration 1 RMS(Cart)= 0.00030473 RMS(Int)= 0.00017207 Iteration 2 RMS(Cart)= 0.00008181 RMS(Int)= 0.00018821 Iteration 3 RMS(Cart)= 0.00002197 RMS(Int)= 0.00019740 Iteration 4 RMS(Cart)= 0.00000590 RMS(Int)= 0.00020015 Iteration 5 RMS(Cart)= 0.00000158 RMS(Int)= 0.00020091 Iteration 6 RMS(Cart)= 0.00000043 RMS(Int)= 0.00020111 ClnCor: largest displacement from symmetrization is 1.95D-11 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02621 -0.00518 0.00000 -0.00875 -0.00896 2.01726 R2 2.02953 -0.00157 0.00000 -0.00361 -0.00361 2.02592 R3 2.62398 -0.02063 0.00000 -0.03782 -0.03782 2.58615 R4 4.15740 0.02723 0.00000 0.00000 0.00000 4.15740 R5 4.38560 0.02051 0.00000 0.10047 0.09750 4.48310 R6 2.03267 -0.00069 0.00000 -0.00160 -0.00160 2.03107 R7 2.62398 -0.02151 0.00000 -0.03945 -0.03945 2.58453 R8 2.02621 -0.00608 0.00000 -0.01101 -0.01107 2.01514 R9 2.02953 -0.00171 0.00000 -0.00393 -0.00393 2.02560 R10 4.15740 0.02723 0.00000 0.00000 0.00000 4.15740 R11 4.38560 0.02051 0.00000 0.10047 0.09750 4.48310 R12 2.02621 -0.00518 0.00000 -0.00875 -0.00896 2.01726 R13 2.02953 -0.00157 0.00000 -0.00361 -0.00361 2.02592 R14 2.62398 -0.02063 0.00000 -0.03782 -0.03782 2.58615 R15 2.03267 -0.00069 0.00000 -0.00160 -0.00160 2.03107 R16 2.62398 -0.02151 0.00000 -0.03945 -0.03945 2.58453 R17 2.02621 -0.00608 0.00000 -0.01101 -0.01107 2.01514 R18 2.02953 -0.00171 0.00000 -0.00393 -0.00393 2.02560 A1 2.05005 -0.00210 0.00000 -0.01090 -0.01120 2.03885 A2 2.11917 0.00006 0.00000 -0.00013 -0.00296 2.11621 A3 1.51990 -0.00125 0.00000 0.02720 0.02679 1.54669 A4 2.11396 0.00205 0.00000 0.01103 0.00820 2.12216 A5 1.70809 -0.00717 0.00000 -0.04413 -0.04505 1.66305 A6 1.48816 0.01328 0.00000 0.11237 0.11582 1.60398 A7 1.37648 0.00444 0.00000 -0.00892 -0.00845 1.36803 A8 2.05682 0.00164 0.00000 0.01446 0.01478 2.07160 A9 2.16954 -0.00336 0.00000 -0.02931 -0.04198 2.12756 A10 2.05682 0.00172 0.00000 0.01484 0.01522 2.07204 A11 2.11917 0.00012 0.00000 -0.00015 -0.00249 2.11668 A12 2.11396 0.00238 0.00000 0.01174 0.00907 2.12303 A13 1.52641 0.00914 0.00000 0.09056 0.09428 1.62069 A14 2.05005 -0.00250 0.00000 -0.01159 -0.01155 2.03850 A15 1.48270 0.00194 0.00000 0.03951 0.03915 1.52186 A16 1.70560 -0.00725 0.00000 -0.04341 -0.04435 1.66126 A17 1.41221 0.00173 0.00000 -0.02061 -0.02002 1.39219 A18 1.51990 -0.00125 0.00000 0.02720 0.02679 1.54669 A19 1.70809 -0.00717 0.00000 -0.04413 -0.04505 1.66305 A20 1.48816 0.01328 0.00000 0.11237 0.11582 1.60398 A21 2.05005 -0.00210 0.00000 -0.01090 -0.01120 2.03885 A22 2.11917 0.00006 0.00000 -0.00013 -0.00296 2.11621 A23 2.11396 0.00205 0.00000 0.01103 0.00820 2.12216 A24 1.37648 0.00444 0.00000 -0.00892 -0.00845 1.36803 A25 2.05682 0.00164 0.00000 0.01446 0.01478 2.07160 A26 2.16954 -0.00336 0.00000 -0.02931 -0.04198 2.12756 A27 2.05682 0.00172 0.00000 0.01484 0.01522 2.07204 A28 1.52641 0.00914 0.00000 0.09056 0.09428 1.62069 A29 1.48270 0.00194 0.00000 0.03951 0.03915 1.52186 A30 1.70560 -0.00725 0.00000 -0.04341 -0.04435 1.66126 A31 2.11917 0.00012 0.00000 -0.00015 -0.00249 2.11668 A32 2.11396 0.00238 0.00000 0.01174 0.00907 2.12303 A33 2.05005 -0.00250 0.00000 -0.01159 -0.01155 2.03850 A34 1.41221 0.00173 0.00000 -0.02061 -0.02002 1.39219 D1 1.27636 -0.00411 0.00000 -0.02006 -0.02103 1.25532 D2 -1.86524 -0.01022 0.00000 -0.13367 -0.13641 -2.00165 D3 -0.42276 0.00465 0.00000 0.01576 0.01610 -0.40666 D4 0.00000 0.00503 0.00000 0.07907 0.08034 0.08034 D5 3.14159 -0.01413 0.00000 -0.09114 -0.08759 3.05401 D6 -3.14159 -0.00131 0.00000 -0.03869 -0.04057 3.10102 D7 0.00000 -0.02046 0.00000 -0.20890 -0.20850 -0.20850 D8 -1.46016 -0.00177 0.00000 -0.02319 -0.02223 -1.48239 D9 1.68144 -0.02093 0.00000 -0.19340 -0.19016 1.49128 D10 -3.09159 -0.00481 0.00000 -0.03786 -0.03515 -3.12674 D11 1.06482 -0.00352 0.00000 -0.02156 -0.02369 1.04113 D12 -0.97854 -0.00142 0.00000 -0.01539 -0.01653 -0.99507 D13 1.14386 -0.00243 0.00000 -0.02975 -0.02607 1.11779 D14 -0.98291 -0.00114 0.00000 -0.01344 -0.01461 -0.99752 D15 -3.02627 0.00096 0.00000 -0.00727 -0.00745 -3.03373 D16 -0.96457 -0.00607 0.00000 -0.05403 -0.04639 -1.01096 D17 -3.09134 -0.00478 0.00000 -0.03773 -0.03492 -3.12627 D18 1.14849 -0.00269 0.00000 -0.03156 -0.02777 1.12071 D19 1.01867 -0.00182 0.00000 -0.04046 -0.04136 0.97730 D20 -3.14159 0.01501 0.00000 0.10075 0.09725 -3.04434 D21 0.00000 0.02009 0.00000 0.20794 0.20771 0.20771 D22 -1.70150 0.02296 0.00000 0.20365 0.20097 -1.50053 D23 0.00000 -0.00414 0.00000 -0.06946 -0.07072 -0.07072 D24 3.14159 0.00093 0.00000 0.03773 0.03974 -3.10185 D25 1.44009 0.00381 0.00000 0.03344 0.03300 1.47309 D26 1.88551 0.00772 0.00000 0.11625 0.11946 2.00497 D27 -1.25609 0.00283 0.00000 0.01284 0.01412 -1.24196 D28 0.42106 -0.00427 0.00000 -0.01545 -0.01557 0.40550 D29 3.09159 0.00481 0.00000 0.03786 0.03515 3.12674 D30 -1.14386 0.00243 0.00000 0.02975 0.02607 -1.11779 D31 0.96457 0.00607 0.00000 0.05403 0.04639 1.01096 D32 -1.06482 0.00352 0.00000 0.02156 0.02369 -1.04113 D33 0.98291 0.00114 0.00000 0.01344 0.01461 0.99752 D34 3.09134 0.00478 0.00000 0.03773 0.03492 3.12627 D35 0.97854 0.00142 0.00000 0.01539 0.01653 0.99507 D36 3.02627 -0.00096 0.00000 0.00727 0.00745 3.03373 D37 -1.14849 0.00269 0.00000 0.03156 0.02777 -1.12071 D38 -1.01867 0.00182 0.00000 0.04046 0.04136 -0.97730 D39 0.42276 -0.00465 0.00000 -0.01576 -0.01610 0.40666 D40 -1.27636 0.00411 0.00000 0.02006 0.02103 -1.25532 D41 1.86524 0.01022 0.00000 0.13367 0.13641 2.00165 D42 1.46016 0.00177 0.00000 0.02319 0.02223 1.48239 D43 -1.68144 0.02093 0.00000 0.19340 0.19016 -1.49128 D44 0.00000 -0.00503 0.00000 -0.07907 -0.08034 -0.08034 D45 -3.14159 0.01413 0.00000 0.09114 0.08759 -3.05401 D46 3.14159 0.00131 0.00000 0.03869 0.04057 -3.10102 D47 0.00000 0.02046 0.00000 0.20890 0.20850 0.20850 D48 1.70150 -0.02296 0.00000 -0.20365 -0.20097 1.50053 D49 3.14159 -0.01501 0.00000 -0.10075 -0.09725 3.04434 D50 0.00000 -0.02009 0.00000 -0.20794 -0.20771 -0.20771 D51 -1.44009 -0.00381 0.00000 -0.03344 -0.03300 -1.47309 D52 0.00000 0.00414 0.00000 0.06946 0.07072 0.07072 D53 -3.14159 -0.00093 0.00000 -0.03773 -0.03974 3.10185 D54 -0.42106 0.00427 0.00000 0.01545 0.01557 -0.40550 D55 -1.88551 -0.00772 0.00000 -0.11625 -0.11946 -2.00497 D56 1.25609 -0.00283 0.00000 -0.01284 -0.01412 1.24196 Item Value Threshold Converged? Maximum Force 0.022946 0.000450 NO RMS Force 0.008854 0.000300 NO Maximum Displacement 0.314941 0.001800 NO RMS Displacement 0.064892 0.001200 NO Predicted change in Energy=-4.904031D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.374650 0.209988 -0.855408 2 1 0 2.305427 -0.301093 -0.745953 3 1 0 1.395948 1.278121 -0.766104 4 6 0 0.238913 -0.455641 -1.229469 5 1 0 0.279874 -1.523854 -1.340976 6 6 0 -0.979557 0.163768 -1.276307 7 1 0 -1.871115 -0.383301 -1.483629 8 1 0 -1.071683 1.229420 -1.206475 9 6 0 -1.374650 -0.209988 0.855408 10 1 0 -2.305427 0.301093 0.745953 11 1 0 -1.395948 -1.278121 0.766104 12 6 0 -0.238913 0.455641 1.229469 13 1 0 -0.279874 1.523854 1.340976 14 6 0 0.979557 -0.163768 1.276307 15 1 0 1.871115 0.383301 1.483629 16 1 0 1.071683 -1.229420 1.206475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.067487 0.000000 3 H 1.072071 1.822491 0.000000 4 C 1.368533 2.127946 2.135268 0.000000 5 H 2.107254 2.439685 3.070369 1.074799 0.000000 6 C 2.391984 3.359835 2.673035 1.367673 2.106755 7 H 3.358816 4.241983 3.734818 2.126510 2.438844 8 H 2.673394 3.736231 2.507090 2.134858 3.070067 9 C 3.265260 4.014427 3.538359 2.647762 3.047589 10 H 4.014427 4.883481 4.115954 3.308867 3.790710 11 H 3.538359 4.115954 4.083714 2.707685 2.703433 12 C 2.647762 3.308867 2.707685 2.665544 3.285533 13 H 3.047589 3.790710 2.703433 3.285533 4.098135 14 C 2.200000 2.422050 2.534536 2.629193 3.031429 15 H 2.397416 2.372353 2.467343 3.275485 3.761340 16 H 2.532794 2.489155 3.206864 2.688134 2.683871 6 7 8 9 10 6 C 0.000000 7 H 1.066368 0.000000 8 H 1.071904 1.821201 0.000000 9 C 2.200000 2.397416 2.532794 0.000000 10 H 2.422050 2.372353 2.489155 1.067487 0.000000 11 H 2.534536 2.467343 3.206864 1.072071 1.822491 12 C 2.629193 3.275485 2.688134 1.368533 2.127946 13 H 3.031429 3.761340 2.683871 2.107254 2.439685 14 C 3.234385 3.973886 3.508955 2.391984 3.359835 15 H 3.973886 4.837000 4.075860 3.358816 4.241983 16 H 3.508955 4.075860 4.057369 2.673394 3.736231 11 12 13 14 15 11 H 0.000000 12 C 2.135268 0.000000 13 H 3.070369 1.074799 0.000000 14 C 2.673035 1.367673 2.106755 0.000000 15 H 3.734818 2.126510 2.438844 1.066368 0.000000 16 H 2.507090 2.134858 3.070067 1.071904 1.821201 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.374650 0.209988 -0.855408 2 1 0 2.305427 -0.301093 -0.745953 3 1 0 1.395948 1.278121 -0.766104 4 6 0 0.238913 -0.455641 -1.229469 5 1 0 0.279874 -1.523854 -1.340976 6 6 0 -0.979557 0.163768 -1.276307 7 1 0 -1.871115 -0.383301 -1.483629 8 1 0 -1.071683 1.229420 -1.206475 9 6 0 -1.374650 -0.209988 0.855408 10 1 0 -2.305427 0.301093 0.745953 11 1 0 -1.395948 -1.278121 0.766104 12 6 0 -0.238913 0.455641 1.229469 13 1 0 -0.279874 1.523854 1.340976 14 6 0 0.979557 -0.163768 1.276307 15 1 0 1.871115 0.383301 1.483629 16 1 0 1.071683 -1.229420 1.206475 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5540548 4.0342359 2.5214397 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.6365876393 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.93D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vr813\3rd year comp lab\opt_chair_TS_guess_(c).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 0.005505 -0.000287 0.001060 Ang= 0.64 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) 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 symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.589909766 A.U. after 12 cycles NFock= 12 Conv=0.25D-08 -V/T= 2.0008 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003777877 -0.014864270 0.025916022 2 1 0.005976177 0.000317030 -0.010896907 3 1 0.001086927 0.000243461 -0.005995039 4 6 0.008373576 0.004071502 -0.046710787 5 1 0.000187977 0.000066674 -0.000879623 6 6 -0.006633725 -0.014504441 0.025481838 7 1 -0.002431525 -0.000171885 -0.013813320 8 1 0.001031095 0.000327063 -0.006167790 9 6 0.003777877 0.014864270 -0.025916022 10 1 -0.005976177 -0.000317030 0.010896907 11 1 -0.001086927 -0.000243461 0.005995039 12 6 -0.008373576 -0.004071502 0.046710787 13 1 -0.000187977 -0.000066674 0.000879623 14 6 0.006633725 0.014504441 -0.025481838 15 1 0.002431525 0.000171885 0.013813320 16 1 -0.001031095 -0.000327063 0.006167790 ------------------------------------------------------------------- Cartesian Forces: Max 0.046710787 RMS 0.013704734 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010733514 RMS 0.004106103 Search for a local minimum. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.47D-02 DEPred=-4.90D-02 R= 9.11D-01 TightC=F SS= 1.41D+00 RLast= 7.53D-01 DXNew= 5.0454D-01 2.2603D+00 Trust test= 9.11D-01 RLast= 7.53D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01023 0.01858 0.02257 0.02260 0.03226 Eigenvalues --- 0.03366 0.03485 0.04319 0.04574 0.04575 Eigenvalues --- 0.04751 0.05360 0.06276 0.07325 0.07444 Eigenvalues --- 0.07462 0.07763 0.08057 0.08095 0.08099 Eigenvalues --- 0.08238 0.11889 0.14616 0.15752 0.15771 Eigenvalues --- 0.19478 0.32769 0.33245 0.33333 0.34047 Eigenvalues --- 0.36526 0.36526 0.36726 0.36731 0.36731 Eigenvalues --- 0.36731 0.41015 0.43572 0.47572 0.51685 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.49056012D-02 EMin= 1.02322721D-02 Quartic linear search produced a step of 0.77388. Iteration 1 RMS(Cart)= 0.06496230 RMS(Int)= 0.00919891 Iteration 2 RMS(Cart)= 0.00681379 RMS(Int)= 0.00562721 Iteration 3 RMS(Cart)= 0.00004172 RMS(Int)= 0.00562703 Iteration 4 RMS(Cart)= 0.00000036 RMS(Int)= 0.00562703 Iteration 1 RMS(Cart)= 0.00081670 RMS(Int)= 0.00045458 Iteration 2 RMS(Cart)= 0.00021679 RMS(Int)= 0.00049692 Iteration 3 RMS(Cart)= 0.00005754 RMS(Int)= 0.00052073 Iteration 4 RMS(Cart)= 0.00001527 RMS(Int)= 0.00052777 Iteration 5 RMS(Cart)= 0.00000405 RMS(Int)= 0.00052969 Iteration 6 RMS(Cart)= 0.00000108 RMS(Int)= 0.00053020 Iteration 7 RMS(Cart)= 0.00000029 RMS(Int)= 0.00053034 ClnCor: largest displacement from symmetrization is 3.34D-09 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01726 0.00120 -0.00693 0.01604 0.00941 2.02666 R2 2.02592 -0.00024 -0.00280 0.00176 -0.00104 2.02488 R3 2.58615 0.00713 -0.02927 0.05367 0.02440 2.61055 R4 4.15740 0.00567 0.00000 0.00000 0.00000 4.15740 R5 4.48310 0.01073 0.07545 0.14843 0.21559 4.69869 R6 2.03107 0.00003 -0.00124 0.00139 0.00015 2.03123 R7 2.58453 0.00715 -0.03053 0.05497 0.02445 2.60897 R8 2.01514 0.00143 -0.00857 0.01874 0.01100 2.02615 R9 2.02560 -0.00017 -0.00304 0.00232 -0.00072 2.02488 R10 4.15740 0.00567 0.00000 0.00000 0.00000 4.15740 R11 4.48310 0.01073 0.07545 0.14843 0.21559 4.69869 R12 2.01726 0.00120 -0.00693 0.01604 0.00941 2.02666 R13 2.02592 -0.00024 -0.00280 0.00176 -0.00104 2.02488 R14 2.58615 0.00713 -0.02927 0.05367 0.02440 2.61055 R15 2.03107 0.00003 -0.00124 0.00139 0.00015 2.03123 R16 2.58453 0.00715 -0.03053 0.05497 0.02445 2.60897 R17 2.01514 0.00143 -0.00857 0.01874 0.01100 2.02615 R18 2.02560 -0.00017 -0.00304 0.00232 -0.00072 2.02488 A1 2.03885 -0.00131 -0.00867 -0.01337 -0.02433 2.01452 A2 2.11621 0.00143 -0.00229 0.02889 0.01628 2.13250 A3 1.54669 0.00123 0.02073 0.04605 0.06421 1.61090 A4 2.12216 -0.00074 0.00634 -0.02551 -0.02810 2.09406 A5 1.66305 -0.00221 -0.03486 0.02202 -0.01207 1.65097 A6 1.60398 0.00612 0.08963 0.01947 0.11418 1.71815 A7 1.36803 0.00047 -0.00654 -0.01766 -0.02376 1.34427 A8 2.07160 -0.00025 0.01144 -0.00703 0.00594 2.07754 A9 2.12756 -0.00073 -0.03249 0.01174 -0.04120 2.08635 A10 2.07204 -0.00011 0.01178 -0.00594 0.00757 2.07962 A11 2.11668 0.00152 -0.00193 0.02991 0.01793 2.13461 A12 2.12303 -0.00062 0.00702 -0.02584 -0.02740 2.09563 A13 1.62069 0.00446 0.07296 0.02057 0.09851 1.71920 A14 2.03850 -0.00144 -0.00894 -0.01398 -0.02513 2.01337 A15 1.52186 0.00282 0.03030 0.05171 0.07971 1.60157 A16 1.66126 -0.00226 -0.03432 0.02291 -0.01061 1.65065 A17 1.39219 -0.00114 -0.01549 -0.02456 -0.03929 1.35290 A18 1.54669 0.00123 0.02073 0.04605 0.06421 1.61090 A19 1.66305 -0.00221 -0.03486 0.02202 -0.01207 1.65097 A20 1.60398 0.00612 0.08963 0.01947 0.11418 1.71815 A21 2.03885 -0.00131 -0.00867 -0.01337 -0.02433 2.01452 A22 2.11621 0.00143 -0.00229 0.02889 0.01628 2.13250 A23 2.12216 -0.00074 0.00634 -0.02551 -0.02810 2.09406 A24 1.36803 0.00047 -0.00654 -0.01766 -0.02376 1.34427 A25 2.07160 -0.00025 0.01144 -0.00703 0.00594 2.07754 A26 2.12756 -0.00073 -0.03249 0.01174 -0.04120 2.08635 A27 2.07204 -0.00011 0.01178 -0.00594 0.00757 2.07962 A28 1.62069 0.00446 0.07296 0.02057 0.09851 1.71920 A29 1.52186 0.00282 0.03030 0.05171 0.07971 1.60157 A30 1.66126 -0.00226 -0.03432 0.02291 -0.01061 1.65065 A31 2.11668 0.00152 -0.00193 0.02991 0.01793 2.13461 A32 2.12303 -0.00062 0.00702 -0.02584 -0.02740 2.09563 A33 2.03850 -0.00144 -0.00894 -0.01398 -0.02513 2.01337 A34 1.39219 -0.00114 -0.01549 -0.02456 -0.03929 1.35290 D1 1.25532 -0.00046 -0.01628 0.06684 0.04948 1.30481 D2 -2.00165 -0.00647 -0.10557 -0.03124 -0.14337 -2.14502 D3 -0.40666 0.00142 0.01246 0.01919 0.03264 -0.37402 D4 0.08034 0.00369 0.06217 0.03824 0.10387 0.18421 D5 3.05401 -0.00386 -0.06778 0.02904 -0.02944 3.02457 D6 3.10102 -0.00263 -0.03139 -0.06351 -0.09707 3.00395 D7 -0.20850 -0.01018 -0.16135 -0.07271 -0.23038 -0.43888 D8 -1.48239 -0.00150 -0.01721 -0.02827 -0.04597 -1.52836 D9 1.49128 -0.00905 -0.14716 -0.03747 -0.17928 1.31199 D10 -3.12674 -0.00134 -0.02720 -0.01508 -0.03699 3.11945 D11 1.04113 -0.00282 -0.01833 -0.04596 -0.06912 0.97202 D12 -0.99507 -0.00161 -0.01280 -0.03569 -0.05075 -1.04582 D13 1.11779 -0.00009 -0.02018 -0.00629 -0.01835 1.09944 D14 -0.99752 -0.00157 -0.01130 -0.03718 -0.05048 -1.04800 D15 -3.03373 -0.00036 -0.00577 -0.02690 -0.03211 -3.06583 D16 -1.01096 0.00007 -0.03590 0.01479 -0.00577 -1.01673 D17 -3.12627 -0.00141 -0.02703 -0.01610 -0.03790 3.11902 D18 1.12071 -0.00020 -0.02149 -0.00582 -0.01953 1.10118 D19 0.97730 -0.00356 -0.03201 -0.07162 -0.10283 0.87448 D20 -3.04434 0.00390 0.07526 -0.03699 0.02926 -3.01509 D21 0.20771 0.01002 0.16074 0.07354 0.23125 0.43896 D22 -1.50053 0.00996 0.15552 0.03702 0.18795 -1.31258 D23 -0.07072 -0.00366 -0.05473 -0.04629 -0.10437 -0.17509 D24 -3.10185 0.00245 0.03075 0.06424 0.09762 -3.00423 D25 1.47309 0.00240 0.02554 0.02771 0.05432 1.52742 D26 2.00497 0.00551 0.09245 0.03452 0.13478 2.13975 D27 -1.24196 -0.00029 0.01093 -0.07178 -0.05870 -1.30066 D28 0.40550 -0.00138 -0.01205 -0.01997 -0.03227 0.37322 D29 3.12674 0.00134 0.02720 0.01508 0.03699 -3.11945 D30 -1.11779 0.00009 0.02018 0.00629 0.01835 -1.09944 D31 1.01096 -0.00007 0.03590 -0.01479 0.00577 1.01673 D32 -1.04113 0.00282 0.01833 0.04596 0.06912 -0.97202 D33 0.99752 0.00157 0.01130 0.03718 0.05048 1.04800 D34 3.12627 0.00141 0.02703 0.01610 0.03790 -3.11902 D35 0.99507 0.00161 0.01280 0.03569 0.05075 1.04582 D36 3.03373 0.00036 0.00577 0.02690 0.03211 3.06583 D37 -1.12071 0.00020 0.02149 0.00582 0.01953 -1.10118 D38 -0.97730 0.00356 0.03201 0.07162 0.10283 -0.87448 D39 0.40666 -0.00142 -0.01246 -0.01919 -0.03264 0.37402 D40 -1.25532 0.00046 0.01628 -0.06684 -0.04948 -1.30481 D41 2.00165 0.00647 0.10557 0.03124 0.14337 2.14502 D42 1.48239 0.00150 0.01721 0.02827 0.04597 1.52836 D43 -1.49128 0.00905 0.14716 0.03747 0.17928 -1.31199 D44 -0.08034 -0.00369 -0.06217 -0.03824 -0.10387 -0.18421 D45 -3.05401 0.00386 0.06778 -0.02904 0.02944 -3.02457 D46 -3.10102 0.00263 0.03139 0.06351 0.09707 -3.00395 D47 0.20850 0.01018 0.16135 0.07271 0.23038 0.43888 D48 1.50053 -0.00996 -0.15552 -0.03702 -0.18795 1.31258 D49 3.04434 -0.00390 -0.07526 0.03699 -0.02926 3.01509 D50 -0.20771 -0.01002 -0.16074 -0.07354 -0.23125 -0.43896 D51 -1.47309 -0.00240 -0.02554 -0.02771 -0.05432 -1.52742 D52 0.07072 0.00366 0.05473 0.04629 0.10437 0.17509 D53 3.10185 -0.00245 -0.03075 -0.06424 -0.09762 3.00423 D54 -0.40550 0.00138 0.01205 0.01997 0.03227 -0.37322 D55 -2.00497 -0.00551 -0.09245 -0.03452 -0.13478 -2.13975 D56 1.24196 0.00029 -0.01093 0.07178 0.05870 1.30066 Item Value Threshold Converged? Maximum Force 0.010059 0.000450 NO RMS Force 0.004043 0.000300 NO Maximum Displacement 0.343969 0.001800 NO RMS Displacement 0.068693 0.001200 NO Predicted change in Energy=-1.920136D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.367431 0.164675 -0.859196 2 1 0 2.327588 -0.308419 -0.792415 3 1 0 1.377019 1.234731 -0.803976 4 6 0 0.256893 -0.491090 -1.354239 5 1 0 0.309257 -1.551348 -1.522997 6 6 0 -0.979776 0.119078 -1.287711 7 1 0 -1.885183 -0.390618 -1.552366 8 1 0 -1.049807 1.187524 -1.246729 9 6 0 -1.367431 -0.164675 0.859196 10 1 0 -2.327588 0.308419 0.792415 11 1 0 -1.377019 -1.234731 0.803976 12 6 0 -0.256893 0.491090 1.354239 13 1 0 -0.309257 1.551348 1.522997 14 6 0 0.979776 -0.119078 1.287711 15 1 0 1.885183 0.390618 1.552366 16 1 0 1.049807 -1.187524 1.246729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072464 0.000000 3 H 1.071523 1.812465 0.000000 4 C 1.381445 2.153321 2.129773 0.000000 5 H 2.122522 2.480379 3.069095 1.074880 0.000000 6 C 2.386438 3.371458 2.652012 1.380609 2.123038 7 H 3.371696 4.281555 3.720727 2.153563 2.482685 8 H 2.653194 3.721699 2.467335 2.129969 3.069983 9 C 3.246662 4.049894 3.500927 2.764827 3.226296 10 H 4.049894 4.956090 4.138916 3.453531 3.971501 11 H 3.500927 4.138916 4.033421 2.807234 2.891120 12 C 2.764827 3.453531 2.807234 2.926518 3.573593 13 H 3.226296 3.971501 2.891120 3.573593 4.391737 14 C 2.200000 2.485834 2.523045 2.764209 3.225069 15 H 2.476842 2.486438 2.554037 3.446316 3.963916 16 H 2.522746 2.561963 3.190576 2.806914 2.890011 6 7 8 9 10 6 C 0.000000 7 H 1.072191 0.000000 8 H 1.071522 1.811574 0.000000 9 C 2.200000 2.476842 2.522746 0.000000 10 H 2.485834 2.486438 2.561963 1.072464 0.000000 11 H 2.523045 2.554037 3.190576 1.071523 1.812465 12 C 2.764209 3.446316 2.806914 1.381445 2.153321 13 H 3.225069 3.963916 2.890011 2.122522 2.480379 14 C 3.244897 4.043236 3.499971 2.386438 3.371458 15 H 4.043236 4.946246 4.133298 3.371696 4.281555 16 H 3.499971 4.133298 4.033182 2.653194 3.721699 11 12 13 14 15 11 H 0.000000 12 C 2.129773 0.000000 13 H 3.069095 1.074880 0.000000 14 C 2.652012 1.380609 2.123038 0.000000 15 H 3.720727 2.153563 2.482685 1.072191 0.000000 16 H 2.467335 2.129969 3.069983 1.071522 1.811574 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.367431 0.164675 -0.859196 2 1 0 2.327588 -0.308419 -0.792415 3 1 0 1.377019 1.234731 -0.803976 4 6 0 0.256893 -0.491090 -1.354239 5 1 0 0.309257 -1.551348 -1.522997 6 6 0 -0.979776 0.119078 -1.287711 7 1 0 -1.885183 -0.390618 -1.552366 8 1 0 -1.049807 1.187524 -1.246729 9 6 0 -1.367431 -0.164675 0.859196 10 1 0 -2.327588 0.308419 0.792415 11 1 0 -1.377019 -1.234731 0.803976 12 6 0 -0.256893 0.491090 1.354239 13 1 0 -0.309257 1.551348 1.522997 14 6 0 0.979776 -0.119078 1.287711 15 1 0 1.885183 0.390618 1.552366 16 1 0 1.049807 -1.187524 1.246729 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5978192 3.7248772 2.3876689 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.0294024630 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.19D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vr813\3rd year comp lab\opt_chair_TS_guess_(c).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 0.005528 -0.000299 0.001075 Ang= 0.65 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) 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 symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.610012519 A.U. after 12 cycles NFock= 12 Conv=0.21D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002052183 -0.009397856 0.016973308 2 1 0.001140507 -0.000383226 -0.008153185 3 1 0.000414384 0.000895069 -0.001594533 4 6 0.000790286 0.007295620 -0.001886577 5 1 0.000018971 0.000215100 -0.000799788 6 6 -0.004818882 -0.009163249 0.017484984 7 1 0.001815778 -0.000529318 -0.008736029 8 1 0.000300696 0.000883698 -0.001711118 9 6 0.002052183 0.009397856 -0.016973308 10 1 -0.001140507 0.000383226 0.008153185 11 1 -0.000414384 -0.000895069 0.001594533 12 6 -0.000790286 -0.007295620 0.001886577 13 1 -0.000018971 -0.000215100 0.000799788 14 6 0.004818882 0.009163249 -0.017484984 15 1 -0.001815778 0.000529318 0.008736029 16 1 -0.000300696 -0.000883698 0.001711118 ------------------------------------------------------------------- Cartesian Forces: Max 0.017484984 RMS 0.006476766 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008532656 RMS 0.001819279 Search for a local minimum. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -2.01D-02 DEPred=-1.92D-02 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 8.74D-01 DXNew= 8.4853D-01 2.6216D+00 Trust test= 1.05D+00 RLast= 8.74D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00925 0.01782 0.02293 0.02294 0.02675 Eigenvalues --- 0.03436 0.03559 0.04362 0.04563 0.04902 Eigenvalues --- 0.05122 0.05417 0.06256 0.06441 0.06759 Eigenvalues --- 0.07284 0.07463 0.07906 0.07957 0.08341 Eigenvalues --- 0.09213 0.11800 0.14819 0.15142 0.15394 Eigenvalues --- 0.18829 0.33498 0.33606 0.33639 0.34291 Eigenvalues --- 0.36526 0.36526 0.36731 0.36731 0.36731 Eigenvalues --- 0.36742 0.42222 0.43726 0.47573 0.51710 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.90102715D-03 EMin= 9.25442323D-03 Quartic linear search produced a step of 0.25553. Iteration 1 RMS(Cart)= 0.02575908 RMS(Int)= 0.00139931 Iteration 2 RMS(Cart)= 0.00054622 RMS(Int)= 0.00129844 Iteration 3 RMS(Cart)= 0.00000045 RMS(Int)= 0.00129844 Iteration 1 RMS(Cart)= 0.00017992 RMS(Int)= 0.00009955 Iteration 2 RMS(Cart)= 0.00004743 RMS(Int)= 0.00010879 Iteration 3 RMS(Cart)= 0.00001250 RMS(Int)= 0.00011394 Iteration 4 RMS(Cart)= 0.00000330 RMS(Int)= 0.00011545 Iteration 5 RMS(Cart)= 0.00000087 RMS(Int)= 0.00011586 ClnCor: largest displacement from symmetrization is 1.46D-11 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02666 -0.00029 0.00240 -0.00263 -0.00015 2.02651 R2 2.02488 0.00082 -0.00026 0.00278 0.00252 2.02740 R3 2.61055 -0.00072 0.00624 -0.00634 -0.00010 2.61045 R4 4.15740 -0.00853 0.00000 0.00000 0.00000 4.15740 R5 4.69869 0.00268 0.05509 0.13306 0.18636 4.88505 R6 2.03123 -0.00009 0.00004 -0.00036 -0.00032 2.03091 R7 2.60897 -0.00023 0.00625 -0.00511 0.00114 2.61011 R8 2.02615 -0.00023 0.00281 -0.00282 0.00027 2.02641 R9 2.02488 0.00080 -0.00018 0.00267 0.00248 2.02737 R10 4.15740 -0.00853 0.00000 0.00000 0.00000 4.15740 R11 4.69869 0.00268 0.05509 0.13306 0.18636 4.88505 R12 2.02666 -0.00029 0.00240 -0.00263 -0.00015 2.02651 R13 2.02488 0.00082 -0.00026 0.00278 0.00252 2.02740 R14 2.61055 -0.00072 0.00624 -0.00634 -0.00010 2.61045 R15 2.03123 -0.00009 0.00004 -0.00036 -0.00032 2.03091 R16 2.60897 -0.00023 0.00625 -0.00511 0.00114 2.61011 R17 2.02615 -0.00023 0.00281 -0.00282 0.00027 2.02641 R18 2.02488 0.00080 -0.00018 0.00267 0.00248 2.02737 A1 2.01452 -0.00002 -0.00622 -0.00380 -0.01152 2.00300 A2 2.13250 0.00034 0.00416 0.00046 0.00084 2.13333 A3 1.61090 0.00262 0.01641 0.03262 0.04856 1.65946 A4 2.09406 -0.00117 -0.00718 -0.00585 -0.01530 2.07875 A5 1.65097 -0.00021 -0.00309 0.00376 0.00145 1.65242 A6 1.71815 0.00038 0.02918 -0.00596 0.02342 1.74158 A7 1.34427 -0.00241 -0.00607 -0.02921 -0.03563 1.30864 A8 2.07754 -0.00076 0.00152 -0.00828 -0.00630 2.07125 A9 2.08635 0.00195 -0.01053 0.02602 0.01250 2.09886 A10 2.07962 -0.00101 0.00194 -0.01036 -0.00792 2.07170 A11 2.13461 0.00025 0.00458 -0.00101 -0.00045 2.13416 A12 2.09563 -0.00120 -0.00700 -0.00682 -0.01612 2.07951 A13 1.71920 0.00022 0.02517 -0.00396 0.02128 1.74048 A14 2.01337 0.00007 -0.00642 -0.00261 -0.01078 2.00259 A15 1.60157 0.00299 0.02037 0.03529 0.05532 1.65689 A16 1.65065 -0.00022 -0.00271 0.00431 0.00244 1.65309 A17 1.35290 -0.00279 -0.01004 -0.03176 -0.04198 1.31093 A18 1.61090 0.00262 0.01641 0.03262 0.04856 1.65946 A19 1.65097 -0.00021 -0.00309 0.00376 0.00145 1.65242 A20 1.71815 0.00038 0.02918 -0.00596 0.02342 1.74158 A21 2.01452 -0.00002 -0.00622 -0.00380 -0.01152 2.00300 A22 2.13250 0.00034 0.00416 0.00046 0.00084 2.13333 A23 2.09406 -0.00117 -0.00718 -0.00585 -0.01530 2.07875 A24 1.34427 -0.00241 -0.00607 -0.02921 -0.03563 1.30864 A25 2.07754 -0.00076 0.00152 -0.00828 -0.00630 2.07125 A26 2.08635 0.00195 -0.01053 0.02602 0.01250 2.09886 A27 2.07962 -0.00101 0.00194 -0.01036 -0.00792 2.07170 A28 1.71920 0.00022 0.02517 -0.00396 0.02128 1.74048 A29 1.60157 0.00299 0.02037 0.03529 0.05532 1.65689 A30 1.65065 -0.00022 -0.00271 0.00431 0.00244 1.65309 A31 2.13461 0.00025 0.00458 -0.00101 -0.00045 2.13416 A32 2.09563 -0.00120 -0.00700 -0.00682 -0.01612 2.07951 A33 2.01337 0.00007 -0.00642 -0.00261 -0.01078 2.00259 A34 1.35290 -0.00279 -0.01004 -0.03176 -0.04198 1.31093 D1 1.30481 0.00101 0.01264 0.02556 0.03791 1.34272 D2 -2.14502 -0.00223 -0.03664 -0.00818 -0.04608 -2.19110 D3 -0.37402 -0.00002 0.00834 0.00600 0.01441 -0.35961 D4 0.18421 0.00193 0.02654 0.01062 0.03774 0.22195 D5 3.02457 0.00240 -0.00752 0.03606 0.03006 3.05462 D6 3.00395 -0.00124 -0.02481 -0.02420 -0.04893 2.95502 D7 -0.43888 -0.00077 -0.05887 0.00124 -0.05662 -0.49550 D8 -1.52836 -0.00156 -0.01175 -0.02490 -0.03713 -1.56549 D9 1.31199 -0.00109 -0.04581 0.00054 -0.04482 1.26717 D10 3.11945 0.00127 -0.00945 0.01832 0.00968 3.12913 D11 0.97202 0.00039 -0.01766 0.01288 -0.00639 0.96562 D12 -1.04582 0.00003 -0.01297 0.01154 -0.00229 -1.04812 D13 1.09944 0.00102 -0.00469 0.01829 0.01529 1.11473 D14 -1.04800 0.00014 -0.01290 0.01285 -0.00078 -1.04878 D15 -3.06583 -0.00022 -0.00820 0.01151 0.00332 -3.06252 D16 -1.01673 0.00220 -0.00147 0.02456 0.02625 -0.99047 D17 3.11902 0.00132 -0.00968 0.01912 0.01018 3.12920 D18 1.10118 0.00096 -0.00499 0.01778 0.01428 1.11546 D19 0.87448 -0.00165 -0.02627 -0.00976 -0.03525 0.83923 D20 -3.01509 -0.00263 0.00748 -0.04137 -0.03529 -3.05038 D21 0.43896 0.00075 0.05909 -0.00073 0.05748 0.49644 D22 -1.31258 0.00118 0.04803 -0.00164 0.04601 -1.26657 D23 -0.17509 -0.00212 -0.02667 -0.01553 -0.04270 -0.21779 D24 -3.00423 0.00126 0.02495 0.02510 0.05007 -2.95416 D25 1.52742 0.00169 0.01388 0.02420 0.03860 1.56602 D26 2.13975 0.00227 0.03444 0.01216 0.04820 2.18795 D27 -1.30066 -0.00118 -0.01500 -0.02742 -0.04181 -1.34247 D28 0.37322 0.00003 -0.00825 -0.00591 -0.01391 0.35931 D29 -3.11945 -0.00127 0.00945 -0.01832 -0.00968 -3.12913 D30 -1.09944 -0.00102 0.00469 -0.01829 -0.01529 -1.11473 D31 1.01673 -0.00220 0.00147 -0.02456 -0.02625 0.99047 D32 -0.97202 -0.00039 0.01766 -0.01288 0.00639 -0.96562 D33 1.04800 -0.00014 0.01290 -0.01285 0.00078 1.04878 D34 -3.11902 -0.00132 0.00968 -0.01912 -0.01018 -3.12920 D35 1.04582 -0.00003 0.01297 -0.01154 0.00229 1.04812 D36 3.06583 0.00022 0.00820 -0.01151 -0.00332 3.06252 D37 -1.10118 -0.00096 0.00499 -0.01778 -0.01428 -1.11546 D38 -0.87448 0.00165 0.02627 0.00976 0.03525 -0.83923 D39 0.37402 0.00002 -0.00834 -0.00600 -0.01441 0.35961 D40 -1.30481 -0.00101 -0.01264 -0.02556 -0.03791 -1.34272 D41 2.14502 0.00223 0.03664 0.00818 0.04608 2.19110 D42 1.52836 0.00156 0.01175 0.02490 0.03713 1.56549 D43 -1.31199 0.00109 0.04581 -0.00054 0.04482 -1.26717 D44 -0.18421 -0.00193 -0.02654 -0.01062 -0.03774 -0.22195 D45 -3.02457 -0.00240 0.00752 -0.03606 -0.03006 -3.05462 D46 -3.00395 0.00124 0.02481 0.02420 0.04893 -2.95502 D47 0.43888 0.00077 0.05887 -0.00124 0.05662 0.49550 D48 1.31258 -0.00118 -0.04803 0.00164 -0.04601 1.26657 D49 3.01509 0.00263 -0.00748 0.04137 0.03529 3.05038 D50 -0.43896 -0.00075 -0.05909 0.00073 -0.05748 -0.49644 D51 -1.52742 -0.00169 -0.01388 -0.02420 -0.03860 -1.56602 D52 0.17509 0.00212 0.02667 0.01553 0.04270 0.21779 D53 3.00423 -0.00126 -0.02495 -0.02510 -0.05007 2.95416 D54 -0.37322 -0.00003 0.00825 0.00591 0.01391 -0.35931 D55 -2.13975 -0.00227 -0.03444 -0.01216 -0.04820 -2.18795 D56 1.30066 0.00118 0.01500 0.02742 0.04181 1.34247 Item Value Threshold Converged? Maximum Force 0.005606 0.000450 NO RMS Force 0.001226 0.000300 NO Maximum Displacement 0.097795 0.001800 NO RMS Displacement 0.025512 0.001200 NO Predicted change in Energy=-2.441571D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.371298 0.148331 -0.860545 2 1 0 2.338055 -0.315226 -0.838059 3 1 0 1.385980 1.220407 -0.822351 4 6 0 0.259696 -0.490514 -1.374802 5 1 0 0.316453 -1.545412 -1.572203 6 6 0 -0.984885 0.102520 -1.290679 7 1 0 -1.880023 -0.397860 -1.604117 8 1 0 -1.053221 1.172944 -1.268318 9 6 0 -1.371298 -0.148331 0.860545 10 1 0 -2.338055 0.315226 0.838059 11 1 0 -1.385980 -1.220407 0.822351 12 6 0 -0.259696 0.490514 1.374802 13 1 0 -0.316453 1.545412 1.572203 14 6 0 0.984885 -0.102520 1.290679 15 1 0 1.880023 0.397860 1.604117 16 1 0 1.053221 -1.172944 1.268318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072385 0.000000 3 H 1.072856 1.806893 0.000000 4 C 1.381391 2.153694 2.121548 0.000000 5 H 2.118471 2.477741 3.058745 1.074709 0.000000 6 C 2.395560 3.379542 2.662706 1.381212 2.118588 7 H 3.379691 4.287873 3.727831 2.153965 2.478387 8 H 2.663532 3.728341 2.480089 2.121835 3.059055 9 C 3.251459 4.083186 3.508299 2.788190 3.273927 10 H 4.083186 5.007280 4.176692 3.506320 4.039524 11 H 3.508299 4.176692 4.043066 2.840507 2.955977 12 C 2.788190 3.506320 2.840507 2.965216 3.627917 13 H 3.273927 4.039524 2.955977 3.627917 4.454330 14 C 2.200001 2.531371 2.525056 2.789485 3.274878 15 H 2.528957 2.585055 2.609293 3.505514 4.038572 16 H 2.525668 2.612145 3.195271 2.842794 2.958059 6 7 8 9 10 6 C 0.000000 7 H 1.072332 0.000000 8 H 1.072837 1.806595 0.000000 9 C 2.200001 2.528957 2.525668 0.000000 10 H 2.531371 2.585055 2.612145 1.072385 0.000000 11 H 2.525056 2.609293 3.195271 1.072856 1.806893 12 C 2.789485 3.505514 2.842794 1.381391 2.153694 13 H 3.274878 4.038572 2.958059 2.118471 2.477741 14 C 3.253527 4.083474 3.511289 2.395560 3.379542 15 H 4.083474 5.006384 4.177985 3.379691 4.287873 16 H 3.511289 4.177985 4.046580 2.663532 3.728341 11 12 13 14 15 11 H 0.000000 12 C 2.121548 0.000000 13 H 3.058745 1.074709 0.000000 14 C 2.662706 1.381212 2.118588 0.000000 15 H 3.727831 2.153965 2.478387 1.072332 0.000000 16 H 2.480089 2.121835 3.059055 1.072837 1.806595 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.371298 0.148331 -0.860545 2 1 0 2.338055 -0.315226 -0.838059 3 1 0 1.385980 1.220407 -0.822351 4 6 0 0.259696 -0.490514 -1.374802 5 1 0 0.316453 -1.545412 -1.572203 6 6 0 -0.984885 0.102520 -1.290679 7 1 0 -1.880023 -0.397860 -1.604117 8 1 0 -1.053221 1.172944 -1.268318 9 6 0 -1.371298 -0.148331 0.860545 10 1 0 -2.338055 0.315226 0.838059 11 1 0 -1.385980 -1.220407 0.822351 12 6 0 -0.259696 0.490514 1.374802 13 1 0 -0.316453 1.545412 1.572203 14 6 0 0.984885 -0.102520 1.290679 15 1 0 1.880023 0.397860 1.604117 16 1 0 1.053221 -1.172944 1.268318 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5968487 3.6659448 2.3494668 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.1936500906 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.35D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vr813\3rd year comp lab\opt_chair_TS_guess_(c).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001540 -0.000136 0.000270 Ang= 0.18 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) 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 symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.613231346 A.U. after 10 cycles NFock= 10 Conv=0.26D-08 -V/T= 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001784154 -0.001623921 0.013737974 2 1 0.000275210 -0.001769291 -0.005302335 3 1 0.000392624 0.000412754 0.000571106 4 6 -0.000416091 0.000356682 0.002976006 5 1 0.000038859 -0.000588427 -0.000303390 6 6 -0.003348926 -0.001617978 0.013866370 7 1 0.001720191 -0.001789010 -0.005260617 8 1 -0.000511249 0.000405794 0.000417000 9 6 0.001784154 0.001623921 -0.013737974 10 1 -0.000275210 0.001769291 0.005302335 11 1 -0.000392624 -0.000412754 -0.000571106 12 6 0.000416091 -0.000356682 -0.002976006 13 1 -0.000038859 0.000588427 0.000303390 14 6 0.003348926 0.001617978 -0.013866370 15 1 -0.001720191 0.001789010 0.005260617 16 1 0.000511249 -0.000405794 -0.000417000 ------------------------------------------------------------------- Cartesian Forces: Max 0.013866370 RMS 0.004456566 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010440812 RMS 0.001794288 Search for a local minimum. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 DE= -3.22D-03 DEPred=-2.44D-03 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 3.99D-01 DXNew= 1.4270D+00 1.1975D+00 Trust test= 1.32D+00 RLast= 3.99D-01 DXMaxT set to 1.20D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00895 0.01419 0.01824 0.02294 0.02372 Eigenvalues --- 0.03424 0.03638 0.04204 0.04725 0.05055 Eigenvalues --- 0.05490 0.05517 0.05895 0.06421 0.06575 Eigenvalues --- 0.07140 0.07438 0.07735 0.07820 0.08587 Eigenvalues --- 0.09660 0.12152 0.14918 0.15118 0.15531 Eigenvalues --- 0.18939 0.33535 0.33771 0.33858 0.34157 Eigenvalues --- 0.36526 0.36562 0.36706 0.36731 0.36731 Eigenvalues --- 0.36731 0.42406 0.43860 0.47572 0.51769 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.31496251D-03 EMin= 8.94879941D-03 Quartic linear search produced a step of 0.65804. Iteration 1 RMS(Cart)= 0.02264959 RMS(Int)= 0.00153809 Iteration 2 RMS(Cart)= 0.00103519 RMS(Int)= 0.00057460 Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00057460 Iteration 1 RMS(Cart)= 0.00000851 RMS(Int)= 0.00000467 Iteration 2 RMS(Cart)= 0.00000222 RMS(Int)= 0.00000510 Iteration 3 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000533 ClnCor: largest displacement from symmetrization is 7.29D-12 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02651 0.00037 -0.00010 0.00155 0.00147 2.02799 R2 2.02740 0.00044 0.00166 0.00092 0.00258 2.02998 R3 2.61045 0.00012 -0.00007 0.00052 0.00045 2.61090 R4 4.15740 -0.01044 0.00000 0.00000 0.00000 4.15740 R5 4.88505 0.00015 0.12263 0.08870 0.21120 5.09625 R6 2.03091 0.00064 -0.00021 0.00291 0.00270 2.03360 R7 2.61011 0.00026 0.00075 0.00050 0.00125 2.61137 R8 2.02641 0.00039 0.00017 0.00157 0.00188 2.02829 R9 2.02737 0.00045 0.00163 0.00097 0.00261 2.02997 R10 4.15740 -0.01044 0.00000 0.00000 0.00000 4.15740 R11 4.88505 0.00015 0.12263 0.08870 0.21120 5.09625 R12 2.02651 0.00037 -0.00010 0.00155 0.00147 2.02799 R13 2.02740 0.00044 0.00166 0.00092 0.00258 2.02998 R14 2.61045 0.00012 -0.00007 0.00052 0.00045 2.61090 R15 2.03091 0.00064 -0.00021 0.00291 0.00270 2.03360 R16 2.61011 0.00026 0.00075 0.00050 0.00125 2.61137 R17 2.02641 0.00039 0.00017 0.00157 0.00188 2.02829 R18 2.02737 0.00045 0.00163 0.00097 0.00261 2.02997 A1 2.00300 0.00028 -0.00758 0.00324 -0.00540 1.99759 A2 2.13333 -0.00090 0.00055 -0.01687 -0.01822 2.11511 A3 1.65946 0.00234 0.03196 0.01740 0.04986 1.70932 A4 2.07875 0.00002 -0.01007 0.01317 0.00260 2.08136 A5 1.65242 -0.00036 0.00095 -0.00743 -0.00625 1.64617 A6 1.74158 -0.00039 0.01541 -0.00823 0.00674 1.74831 A7 1.30864 -0.00264 -0.02345 -0.02474 -0.04865 1.25999 A8 2.07125 -0.00011 -0.00414 -0.00207 -0.00633 2.06491 A9 2.09886 0.00072 0.00823 0.00921 0.01750 2.11636 A10 2.07170 -0.00019 -0.00521 -0.00210 -0.00743 2.06427 A11 2.13416 -0.00096 -0.00030 -0.01746 -0.01991 2.11425 A12 2.07951 -0.00001 -0.01061 0.01294 0.00174 2.08125 A13 1.74048 -0.00033 0.01400 -0.00726 0.00625 1.74672 A14 2.00259 0.00033 -0.00709 0.00373 -0.00465 1.99793 A15 1.65689 0.00238 0.03641 0.01759 0.05460 1.71149 A16 1.65309 -0.00038 0.00160 -0.00781 -0.00592 1.64717 A17 1.31093 -0.00269 -0.02762 -0.02494 -0.05288 1.25805 A18 1.65946 0.00234 0.03196 0.01740 0.04986 1.70932 A19 1.65242 -0.00036 0.00095 -0.00743 -0.00625 1.64617 A20 1.74158 -0.00039 0.01541 -0.00823 0.00674 1.74831 A21 2.00300 0.00028 -0.00758 0.00324 -0.00540 1.99759 A22 2.13333 -0.00090 0.00055 -0.01687 -0.01822 2.11511 A23 2.07875 0.00002 -0.01007 0.01317 0.00260 2.08136 A24 1.30864 -0.00264 -0.02345 -0.02474 -0.04865 1.25999 A25 2.07125 -0.00011 -0.00414 -0.00207 -0.00633 2.06491 A26 2.09886 0.00072 0.00823 0.00921 0.01750 2.11636 A27 2.07170 -0.00019 -0.00521 -0.00210 -0.00743 2.06427 A28 1.74048 -0.00033 0.01400 -0.00726 0.00625 1.74672 A29 1.65689 0.00238 0.03641 0.01759 0.05460 1.71149 A30 1.65309 -0.00038 0.00160 -0.00781 -0.00592 1.64717 A31 2.13416 -0.00096 -0.00030 -0.01746 -0.01991 2.11425 A32 2.07951 -0.00001 -0.01061 0.01294 0.00174 2.08125 A33 2.00259 0.00033 -0.00709 0.00373 -0.00465 1.99793 A34 1.31093 -0.00269 -0.02762 -0.02494 -0.05288 1.25805 D1 1.34272 0.00015 0.02495 -0.00387 0.02096 1.36368 D2 -2.19110 -0.00148 -0.03032 -0.00182 -0.03143 -2.22253 D3 -0.35961 -0.00061 0.00948 -0.00440 0.00503 -0.35458 D4 0.22195 0.00123 0.02484 0.00339 0.02798 0.24993 D5 3.05462 0.00271 0.01978 0.02128 0.04057 3.09519 D6 2.95502 -0.00041 -0.03220 0.00301 -0.02888 2.92615 D7 -0.49550 0.00106 -0.03726 0.02090 -0.01629 -0.51178 D8 -1.56549 -0.00107 -0.02443 -0.00696 -0.03144 -1.59694 D9 1.26717 0.00040 -0.02949 0.01093 -0.01885 1.24832 D10 3.12913 0.00093 0.00637 0.01958 0.02593 -3.12812 D11 0.96562 0.00137 -0.00421 0.03464 0.02954 0.99516 D12 -1.04812 0.00077 -0.00151 0.02959 0.02748 -1.02064 D13 1.11473 0.00039 0.01006 0.01501 0.02540 1.14013 D14 -1.04878 0.00082 -0.00051 0.03007 0.02901 -1.01977 D15 -3.06252 0.00022 0.00218 0.02502 0.02694 -3.03558 D16 -0.99047 0.00054 0.01728 0.00487 0.02295 -0.96752 D17 3.12920 0.00097 0.00670 0.01993 0.02656 -3.12742 D18 1.11546 0.00037 0.00940 0.01488 0.02450 1.13996 D19 0.83923 -0.00065 -0.02320 0.01783 -0.00502 0.83421 D20 -3.05038 -0.00282 -0.02322 -0.02258 -0.04523 -3.09561 D21 0.49644 -0.00108 0.03782 -0.02138 0.01638 0.51282 D22 -1.26657 -0.00044 0.03028 -0.01147 0.01910 -1.24747 D23 -0.21779 -0.00133 -0.02810 -0.00468 -0.03246 -0.25025 D24 -2.95416 0.00041 0.03295 -0.00348 0.02915 -2.92501 D25 1.56602 0.00105 0.02540 0.00644 0.03187 1.59789 D26 2.18795 0.00157 0.03172 0.00302 0.03412 2.22207 D27 -1.34247 -0.00016 -0.02751 0.00413 -0.02315 -1.36562 D28 0.35931 0.00060 -0.00915 0.00438 -0.00445 0.35487 D29 -3.12913 -0.00093 -0.00637 -0.01958 -0.02593 3.12812 D30 -1.11473 -0.00039 -0.01006 -0.01501 -0.02540 -1.14013 D31 0.99047 -0.00054 -0.01728 -0.00487 -0.02295 0.96752 D32 -0.96562 -0.00137 0.00421 -0.03464 -0.02954 -0.99516 D33 1.04878 -0.00082 0.00051 -0.03007 -0.02901 1.01977 D34 -3.12920 -0.00097 -0.00670 -0.01993 -0.02656 3.12742 D35 1.04812 -0.00077 0.00151 -0.02959 -0.02748 1.02064 D36 3.06252 -0.00022 -0.00218 -0.02502 -0.02694 3.03558 D37 -1.11546 -0.00037 -0.00940 -0.01488 -0.02450 -1.13996 D38 -0.83923 0.00065 0.02320 -0.01783 0.00502 -0.83421 D39 0.35961 0.00061 -0.00948 0.00440 -0.00503 0.35458 D40 -1.34272 -0.00015 -0.02495 0.00387 -0.02096 -1.36368 D41 2.19110 0.00148 0.03032 0.00182 0.03143 2.22253 D42 1.56549 0.00107 0.02443 0.00696 0.03144 1.59694 D43 -1.26717 -0.00040 0.02949 -0.01093 0.01885 -1.24832 D44 -0.22195 -0.00123 -0.02484 -0.00339 -0.02798 -0.24993 D45 -3.05462 -0.00271 -0.01978 -0.02128 -0.04057 -3.09519 D46 -2.95502 0.00041 0.03220 -0.00301 0.02888 -2.92615 D47 0.49550 -0.00106 0.03726 -0.02090 0.01629 0.51178 D48 1.26657 0.00044 -0.03028 0.01147 -0.01910 1.24747 D49 3.05038 0.00282 0.02322 0.02258 0.04523 3.09561 D50 -0.49644 0.00108 -0.03782 0.02138 -0.01638 -0.51282 D51 -1.56602 -0.00105 -0.02540 -0.00644 -0.03187 -1.59789 D52 0.21779 0.00133 0.02810 0.00468 0.03246 0.25025 D53 2.95416 -0.00041 -0.03295 0.00348 -0.02915 2.92501 D54 -0.35931 -0.00060 0.00915 -0.00438 0.00445 -0.35487 D55 -2.18795 -0.00157 -0.03172 -0.00302 -0.03412 -2.22207 D56 1.34247 0.00016 0.02751 -0.00413 0.02315 1.36562 Item Value Threshold Converged? Maximum Force 0.003706 0.000450 NO RMS Force 0.000698 0.000300 NO Maximum Displacement 0.100339 0.001800 NO RMS Displacement 0.023478 0.001200 NO Predicted change in Energy=-1.241303D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.377376 0.138765 -0.860943 2 1 0 2.341519 -0.331618 -0.890086 3 1 0 1.407118 1.211902 -0.822975 4 6 0 0.259709 -0.487813 -1.377780 5 1 0 0.319855 -1.539672 -1.596968 6 6 0 -0.991479 0.092573 -1.292558 7 1 0 -1.864445 -0.414361 -1.657214 8 1 0 -1.073210 1.163545 -1.275886 9 6 0 -1.377376 -0.138765 0.860943 10 1 0 -2.341519 0.331618 0.890086 11 1 0 -1.407118 -1.211902 0.822975 12 6 0 -0.259709 0.487813 1.377780 13 1 0 -0.319855 1.539672 1.596968 14 6 0 0.991479 -0.092573 1.292558 15 1 0 1.864445 0.414361 1.657214 16 1 0 1.073210 -1.163545 1.275886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073164 0.000000 3 H 1.074220 1.805564 0.000000 4 C 1.381630 2.143869 2.124473 0.000000 5 H 2.115948 2.458903 3.058164 1.076136 0.000000 6 C 2.408298 3.383902 2.688247 1.381876 2.115771 7 H 3.383696 4.276150 3.747507 2.143714 2.457869 8 H 2.688443 3.747629 2.521804 2.124627 3.057958 9 C 3.260457 4.115031 3.523250 2.795311 3.299161 10 H 4.115031 5.053685 4.214470 3.546981 4.095128 11 H 3.523250 4.214470 4.062499 2.854110 2.990985 12 C 2.795311 3.546981 2.854110 2.968965 3.646329 13 H 3.299161 4.095128 2.990985 3.646329 4.482502 14 C 2.200001 2.577535 2.519899 2.796857 3.300687 15 H 2.579594 2.696817 2.645101 3.549688 4.098012 16 H 2.520827 2.644266 3.187391 2.856631 2.993711 6 7 8 9 10 6 C 0.000000 7 H 1.073325 0.000000 8 H 1.074215 1.805893 0.000000 9 C 2.200001 2.579594 2.520827 0.000000 10 H 2.577535 2.696817 2.644266 1.073164 0.000000 11 H 2.519899 2.645101 3.187391 1.074220 1.805564 12 C 2.796857 3.549688 2.856631 1.381630 2.143869 13 H 3.300687 4.098012 2.993711 2.115948 2.458903 14 C 3.263315 4.118374 3.526709 2.408298 3.383902 15 H 4.118374 5.057354 4.218313 3.383696 4.276150 16 H 3.526709 4.218313 4.066203 2.688443 3.747629 11 12 13 14 15 11 H 0.000000 12 C 2.124473 0.000000 13 H 3.058164 1.076136 0.000000 14 C 2.688247 1.381876 2.115771 0.000000 15 H 3.747507 2.143714 2.457869 1.073325 0.000000 16 H 2.521804 2.124627 3.057958 1.074215 1.805893 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.377376 0.138765 -0.860943 2 1 0 2.341519 -0.331618 -0.890086 3 1 0 1.407118 1.211902 -0.822975 4 6 0 0.259709 -0.487813 -1.377780 5 1 0 0.319855 -1.539672 -1.596968 6 6 0 -0.991479 0.092573 -1.292558 7 1 0 -1.864445 -0.414361 -1.657214 8 1 0 -1.073210 1.163545 -1.275886 9 6 0 -1.377376 -0.138765 0.860943 10 1 0 -2.341519 0.331618 0.890086 11 1 0 -1.407118 -1.211902 0.822975 12 6 0 -0.259709 0.487813 1.377780 13 1 0 -0.319855 1.539672 1.596968 14 6 0 0.991479 -0.092573 1.292558 15 1 0 1.864445 0.414361 1.657214 16 1 0 1.073210 -1.163545 1.275886 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5778964 3.6446686 2.3274370 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.6424541720 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.64D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vr813\3rd year comp lab\opt_chair_TS_guess_(c).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000979 -0.000101 0.000161 Ang= 0.11 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) 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 symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.614810536 A.U. after 9 cycles NFock= 9 Conv=0.91D-08 -V/T= 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001528790 0.001631778 0.011391472 2 1 -0.000109325 -0.001632684 -0.001868550 3 1 -0.000186737 -0.000583076 0.000886393 4 6 -0.000697285 -0.001914415 0.003279911 5 1 0.000025295 0.000112049 0.000065291 6 6 -0.002316115 0.001470532 0.011104069 7 1 0.000850173 -0.001528689 -0.001539865 8 1 -0.000149048 -0.000581367 0.000963606 9 6 0.001528790 -0.001631778 -0.011391472 10 1 0.000109325 0.001632684 0.001868550 11 1 0.000186737 0.000583076 -0.000886393 12 6 0.000697285 0.001914415 -0.003279911 13 1 -0.000025295 -0.000112049 -0.000065291 14 6 0.002316115 -0.001470532 -0.011104069 15 1 -0.000850173 0.001528689 0.001539865 16 1 0.000149048 0.000581367 -0.000963606 ------------------------------------------------------------------- Cartesian Forces: Max 0.011391472 RMS 0.003503382 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010087503 RMS 0.001647964 Search for a local minimum. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 DE= -1.58D-03 DEPred=-1.24D-03 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 3.91D-01 DXNew= 2.0139D+00 1.1744D+00 Trust test= 1.27D+00 RLast= 3.91D-01 DXMaxT set to 1.20D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00886 0.01092 0.01853 0.02289 0.02354 Eigenvalues --- 0.03394 0.03716 0.04104 0.04867 0.05151 Eigenvalues --- 0.05187 0.05535 0.05577 0.06154 0.06464 Eigenvalues --- 0.07078 0.07408 0.07582 0.07713 0.08809 Eigenvalues --- 0.09992 0.12295 0.15025 0.15210 0.15657 Eigenvalues --- 0.19100 0.33143 0.33759 0.33998 0.34058 Eigenvalues --- 0.36526 0.36581 0.36731 0.36731 0.36731 Eigenvalues --- 0.36911 0.42441 0.43993 0.47574 0.51773 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-1.00988039D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.38473 -0.38473 Iteration 1 RMS(Cart)= 0.01124536 RMS(Int)= 0.00020497 Iteration 2 RMS(Cart)= 0.00013450 RMS(Int)= 0.00016163 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00016163 Iteration 1 RMS(Cart)= 0.00000948 RMS(Int)= 0.00000518 Iteration 2 RMS(Cart)= 0.00000245 RMS(Int)= 0.00000565 Iteration 3 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000591 ClnCor: largest displacement from symmetrization is 2.73D-12 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02799 0.00082 0.00057 0.00140 0.00207 2.03005 R2 2.02998 -0.00056 0.00099 -0.00245 -0.00146 2.02852 R3 2.61090 -0.00004 0.00017 -0.00073 -0.00055 2.61035 R4 4.15740 -0.01009 0.00000 0.00000 0.00000 4.15740 R5 5.09625 -0.00204 0.08125 0.01383 0.09508 5.19132 R6 2.03360 -0.00012 0.00104 -0.00119 -0.00016 2.03345 R7 2.61137 -0.00013 0.00048 -0.00105 -0.00057 2.61080 R8 2.02829 0.00077 0.00072 0.00116 0.00200 2.03029 R9 2.02997 -0.00055 0.00100 -0.00246 -0.00145 2.02852 R10 4.15740 -0.01009 0.00000 0.00000 0.00000 4.15740 R11 5.09625 -0.00204 0.08125 0.01383 0.09508 5.19132 R12 2.02799 0.00082 0.00057 0.00140 0.00207 2.03005 R13 2.02998 -0.00056 0.00099 -0.00245 -0.00146 2.02852 R14 2.61090 -0.00004 0.00017 -0.00073 -0.00055 2.61035 R15 2.03360 -0.00012 0.00104 -0.00119 -0.00016 2.03345 R16 2.61137 -0.00013 0.00048 -0.00105 -0.00057 2.61080 R17 2.02829 0.00077 0.00072 0.00116 0.00200 2.03029 R18 2.02997 -0.00055 0.00100 -0.00246 -0.00145 2.02852 A1 1.99759 0.00052 -0.00208 0.00695 0.00472 2.00231 A2 2.11511 -0.00107 -0.00701 -0.00780 -0.01515 2.09996 A3 1.70932 0.00170 0.01918 0.00085 0.02026 1.72957 A4 2.08136 0.00017 0.00100 0.00558 0.00653 2.08789 A5 1.64617 -0.00028 -0.00240 -0.00341 -0.00592 1.64026 A6 1.74831 -0.00047 0.00259 -0.00726 -0.00464 1.74367 A7 1.25999 -0.00214 -0.01872 -0.00678 -0.02557 1.23442 A8 2.06491 0.00004 -0.00244 -0.00113 -0.00366 2.06125 A9 2.11636 0.00020 0.00673 0.00436 0.01109 2.12745 A10 2.06427 0.00010 -0.00286 -0.00048 -0.00343 2.06084 A11 2.11425 -0.00104 -0.00766 -0.00706 -0.01512 2.09912 A12 2.08125 0.00015 0.00067 0.00582 0.00641 2.08766 A13 1.74672 -0.00034 0.00240 -0.00635 -0.00392 1.74281 A14 1.99793 0.00051 -0.00179 0.00661 0.00463 2.00257 A15 1.71149 0.00155 0.02101 -0.00085 0.02041 1.73190 A16 1.64717 -0.00029 -0.00228 -0.00413 -0.00651 1.64066 A17 1.25805 -0.00200 -0.02034 -0.00525 -0.02565 1.23240 A18 1.70932 0.00170 0.01918 0.00085 0.02026 1.72957 A19 1.64617 -0.00028 -0.00240 -0.00341 -0.00592 1.64026 A20 1.74831 -0.00047 0.00259 -0.00726 -0.00464 1.74367 A21 1.99759 0.00052 -0.00208 0.00695 0.00472 2.00231 A22 2.11511 -0.00107 -0.00701 -0.00780 -0.01515 2.09996 A23 2.08136 0.00017 0.00100 0.00558 0.00653 2.08789 A24 1.25999 -0.00214 -0.01872 -0.00678 -0.02557 1.23442 A25 2.06491 0.00004 -0.00244 -0.00113 -0.00366 2.06125 A26 2.11636 0.00020 0.00673 0.00436 0.01109 2.12745 A27 2.06427 0.00010 -0.00286 -0.00048 -0.00343 2.06084 A28 1.74672 -0.00034 0.00240 -0.00635 -0.00392 1.74281 A29 1.71149 0.00155 0.02101 -0.00085 0.02041 1.73190 A30 1.64717 -0.00029 -0.00228 -0.00413 -0.00651 1.64066 A31 2.11425 -0.00104 -0.00766 -0.00706 -0.01512 2.09912 A32 2.08125 0.00015 0.00067 0.00582 0.00641 2.08766 A33 1.99793 0.00051 -0.00179 0.00661 0.00463 2.00257 A34 1.25805 -0.00200 -0.02034 -0.00525 -0.02565 1.23240 D1 1.36368 -0.00018 0.00806 -0.00674 0.00150 1.36518 D2 -2.22253 -0.00102 -0.01209 0.00605 -0.00551 -2.22804 D3 -0.35458 -0.00080 0.00194 -0.00478 -0.00274 -0.35731 D4 0.24993 0.00073 0.01076 -0.00595 0.00473 0.25466 D5 3.09519 0.00204 0.01561 0.00452 0.01991 3.11510 D6 2.92615 -0.00009 -0.01111 0.00755 -0.00344 2.92271 D7 -0.51178 0.00122 -0.00627 0.01802 0.01174 -0.50004 D8 -1.59694 -0.00065 -0.01210 0.00074 -0.01139 -1.60833 D9 1.24832 0.00066 -0.00725 0.01121 0.00379 1.25211 D10 -3.12812 0.00068 0.00998 0.01010 0.02008 -3.10804 D11 0.99516 0.00140 0.01137 0.01966 0.03091 1.02607 D12 -1.02064 0.00070 0.01057 0.01384 0.02434 -0.99630 D13 1.14013 -0.00004 0.00977 0.00354 0.01336 1.15349 D14 -1.01977 0.00067 0.01116 0.01309 0.02419 -0.99559 D15 -3.03558 -0.00002 0.01037 0.00727 0.01762 -3.01795 D16 -0.96752 -0.00005 0.00883 0.00004 0.00898 -0.95854 D17 -3.12742 0.00066 0.01022 0.00960 0.01980 -3.10762 D18 1.13996 -0.00003 0.00943 0.00378 0.01324 1.15320 D19 0.83421 -0.00026 -0.00193 0.01535 0.01341 0.84762 D20 -3.09561 -0.00203 -0.01740 -0.00382 -0.02098 -3.11659 D21 0.51282 -0.00124 0.00630 -0.01874 -0.01243 0.50038 D22 -1.24747 -0.00073 0.00735 -0.01170 -0.00418 -1.25165 D23 -0.25025 -0.00073 -0.01249 0.00654 -0.00584 -0.25609 D24 -2.92501 0.00006 0.01122 -0.00839 0.00271 -2.92230 D25 1.59789 0.00057 0.01226 -0.00134 0.01096 1.60885 D26 2.22207 0.00108 0.01313 -0.00608 0.00653 2.22860 D27 -1.36562 0.00026 -0.00891 0.00820 -0.00085 -1.36647 D28 0.35487 0.00079 -0.00171 0.00457 0.00281 0.35768 D29 3.12812 -0.00068 -0.00998 -0.01010 -0.02008 3.10804 D30 -1.14013 0.00004 -0.00977 -0.00354 -0.01336 -1.15349 D31 0.96752 0.00005 -0.00883 -0.00004 -0.00898 0.95854 D32 -0.99516 -0.00140 -0.01137 -0.01966 -0.03091 -1.02607 D33 1.01977 -0.00067 -0.01116 -0.01309 -0.02419 0.99559 D34 3.12742 -0.00066 -0.01022 -0.00960 -0.01980 3.10762 D35 1.02064 -0.00070 -0.01057 -0.01384 -0.02434 0.99630 D36 3.03558 0.00002 -0.01037 -0.00727 -0.01762 3.01795 D37 -1.13996 0.00003 -0.00943 -0.00378 -0.01324 -1.15320 D38 -0.83421 0.00026 0.00193 -0.01535 -0.01341 -0.84762 D39 0.35458 0.00080 -0.00194 0.00478 0.00274 0.35731 D40 -1.36368 0.00018 -0.00806 0.00674 -0.00150 -1.36518 D41 2.22253 0.00102 0.01209 -0.00605 0.00551 2.22804 D42 1.59694 0.00065 0.01210 -0.00074 0.01139 1.60833 D43 -1.24832 -0.00066 0.00725 -0.01121 -0.00379 -1.25211 D44 -0.24993 -0.00073 -0.01076 0.00595 -0.00473 -0.25466 D45 -3.09519 -0.00204 -0.01561 -0.00452 -0.01991 -3.11510 D46 -2.92615 0.00009 0.01111 -0.00755 0.00344 -2.92271 D47 0.51178 -0.00122 0.00627 -0.01802 -0.01174 0.50004 D48 1.24747 0.00073 -0.00735 0.01170 0.00418 1.25165 D49 3.09561 0.00203 0.01740 0.00382 0.02098 3.11659 D50 -0.51282 0.00124 -0.00630 0.01874 0.01243 -0.50038 D51 -1.59789 -0.00057 -0.01226 0.00134 -0.01096 -1.60885 D52 0.25025 0.00073 0.01249 -0.00654 0.00584 0.25609 D53 2.92501 -0.00006 -0.01122 0.00839 -0.00271 2.92230 D54 -0.35487 -0.00079 0.00171 -0.00457 -0.00281 -0.35768 D55 -2.22207 -0.00108 -0.01313 0.00608 -0.00653 -2.22860 D56 1.36562 -0.00026 0.00891 -0.00820 0.00085 1.36647 Item Value Threshold Converged? Maximum Force 0.001350 0.000450 NO RMS Force 0.000414 0.000300 NO Maximum Displacement 0.044251 0.001800 NO RMS Displacement 0.011254 0.001200 NO Predicted change in Energy=-2.849070D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.381078 0.137944 -0.860647 2 1 0 2.339733 -0.343940 -0.913503 3 1 0 1.419222 1.209773 -0.815742 4 6 0 0.258592 -0.484623 -1.371067 5 1 0 0.320050 -1.534932 -1.596826 6 6 0 -0.994717 0.091455 -1.292978 7 1 0 -1.853691 -0.426238 -1.678275 8 1 0 -1.086658 1.160753 -1.272122 9 6 0 -1.381078 -0.137944 0.860647 10 1 0 -2.339733 0.343940 0.913503 11 1 0 -1.419222 -1.209773 0.815742 12 6 0 -0.258592 0.484623 1.371067 13 1 0 -0.320050 1.534932 1.596826 14 6 0 0.994717 -0.091455 1.292978 15 1 0 1.853691 0.426238 1.678275 16 1 0 1.086658 -1.160753 1.272122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074256 0.000000 3 H 1.073447 1.808570 0.000000 4 C 1.381338 2.135487 2.127540 0.000000 5 H 2.113351 2.442235 3.058051 1.076054 0.000000 6 C 2.415258 3.384099 2.702867 1.381574 2.113308 7 H 3.383865 4.263386 3.759316 2.135304 2.441513 8 H 2.702808 3.759371 2.547572 2.127616 3.057937 9 C 3.266262 4.127284 3.531048 2.790923 3.299179 10 H 4.127284 5.070359 4.227257 3.557678 4.111735 11 H 3.531048 4.227257 4.070959 2.850094 2.991869 12 C 2.790923 3.557678 2.850094 2.954018 3.636182 13 H 3.299179 4.111735 2.991869 3.636182 4.475847 14 C 2.199999 2.596416 2.513981 2.791702 3.299965 15 H 2.598576 2.747130 2.650059 3.559845 4.113943 16 H 2.514359 2.648460 3.176346 2.851192 2.993086 6 7 8 9 10 6 C 0.000000 7 H 1.074382 0.000000 8 H 1.073446 1.808823 0.000000 9 C 2.199999 2.598576 2.514359 0.000000 10 H 2.596416 2.747130 2.648460 1.074256 0.000000 11 H 2.513981 2.650059 3.176346 1.073447 1.808570 12 C 2.791702 3.559845 2.851192 1.381338 2.135487 13 H 3.299965 4.113943 2.993086 2.113351 2.442235 14 C 3.267793 4.129631 3.532688 2.415258 3.384099 15 H 4.129631 5.073246 4.229658 3.383865 4.263386 16 H 3.532688 4.229658 4.072576 2.702808 3.759371 11 12 13 14 15 11 H 0.000000 12 C 2.127540 0.000000 13 H 3.058051 1.076054 0.000000 14 C 2.702867 1.381574 2.113308 0.000000 15 H 3.759316 2.135304 2.441513 1.074382 0.000000 16 H 2.547572 2.127616 3.057937 1.073446 1.808823 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.381078 0.137944 -0.860647 2 1 0 2.339733 -0.343940 -0.913503 3 1 0 1.419222 1.209773 -0.815742 4 6 0 0.258592 -0.484623 -1.371067 5 1 0 0.320050 -1.534932 -1.596826 6 6 0 -0.994717 0.091455 -1.292978 7 1 0 -1.853691 -0.426238 -1.678275 8 1 0 -1.086658 1.160753 -1.272122 9 6 0 -1.381078 -0.137944 0.860647 10 1 0 -2.339733 0.343940 0.913503 11 1 0 -1.419222 -1.209773 0.815742 12 6 0 -0.258592 0.484623 1.371067 13 1 0 -0.320050 1.534932 1.596826 14 6 0 0.994717 -0.091455 1.292978 15 1 0 1.853691 0.426238 1.678275 16 1 0 1.086658 -1.160753 1.272122 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5644419 3.6540575 2.3256378 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.6125457612 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.76D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vr813\3rd year comp lab\opt_chair_TS_guess_(c).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000062 0.000001 -0.000005 Ang= 0.01 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) 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 symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.615151173 A.U. after 9 cycles NFock= 9 Conv=0.46D-08 -V/T= 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001494473 0.000305585 0.010899270 2 1 -0.000286817 -0.000532530 -0.000237768 3 1 -0.000190890 -0.000248809 0.000335565 4 6 -0.000349971 -0.001076900 0.001324967 5 1 0.000021326 -0.000004782 0.000000580 6 6 -0.002138642 0.000169149 0.010572786 7 1 0.000366992 -0.000459713 0.000053317 8 1 0.000039123 -0.000243852 0.000414538 9 6 0.001494473 -0.000305585 -0.010899270 10 1 0.000286817 0.000532530 0.000237768 11 1 0.000190890 0.000248809 -0.000335565 12 6 0.000349971 0.001076900 -0.001324967 13 1 -0.000021326 0.000004782 -0.000000580 14 6 0.002138642 -0.000169149 -0.010572786 15 1 -0.000366992 0.000459713 -0.000053317 16 1 -0.000039123 0.000243852 -0.000414538 ------------------------------------------------------------------- Cartesian Forces: Max 0.010899270 RMS 0.003173854 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008915828 RMS 0.001418091 Search for a local minimum. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 DE= -3.41D-04 DEPred=-2.85D-04 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 1.87D-01 DXNew= 2.0139D+00 5.6077D-01 Trust test= 1.20D+00 RLast= 1.87D-01 DXMaxT set to 1.20D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00892 0.01120 0.01903 0.02284 0.02339 Eigenvalues --- 0.03374 0.03744 0.04098 0.04443 0.04899 Eigenvalues --- 0.05156 0.05466 0.05594 0.06076 0.06289 Eigenvalues --- 0.07100 0.07409 0.07538 0.07694 0.08867 Eigenvalues --- 0.10063 0.12316 0.15085 0.15301 0.15685 Eigenvalues --- 0.19179 0.32840 0.33464 0.34073 0.34128 Eigenvalues --- 0.36526 0.36578 0.36731 0.36731 0.36731 Eigenvalues --- 0.36845 0.42382 0.44054 0.47575 0.51774 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-1.84071113D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.55762 -0.77562 0.21800 Iteration 1 RMS(Cart)= 0.00278458 RMS(Int)= 0.00010190 Iteration 2 RMS(Cart)= 0.00001000 RMS(Int)= 0.00010151 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010151 Iteration 1 RMS(Cart)= 0.00000681 RMS(Int)= 0.00000372 Iteration 2 RMS(Cart)= 0.00000176 RMS(Int)= 0.00000406 Iteration 3 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000425 ClnCor: largest displacement from symmetrization is 9.64D-12 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03005 0.00055 0.00083 -0.00082 0.00001 2.03006 R2 2.02852 -0.00024 -0.00138 0.00040 -0.00097 2.02755 R3 2.61035 0.00004 -0.00041 0.00018 -0.00022 2.61012 R4 4.15740 -0.00892 0.00000 0.00000 0.00000 4.15740 R5 5.19132 -0.00284 0.00698 0.00008 0.00700 5.19832 R6 2.03345 0.00001 -0.00067 0.00066 -0.00002 2.03343 R7 2.61080 -0.00008 -0.00059 0.00000 -0.00060 2.61020 R8 2.03029 0.00051 0.00070 -0.00087 -0.00017 2.03012 R9 2.02852 -0.00024 -0.00138 0.00041 -0.00097 2.02755 R10 4.15740 -0.00892 0.00000 0.00000 0.00000 4.15740 R11 5.19132 -0.00284 0.00698 0.00008 0.00700 5.19832 R12 2.03005 0.00055 0.00083 -0.00082 0.00001 2.03006 R13 2.02852 -0.00024 -0.00138 0.00040 -0.00097 2.02755 R14 2.61035 0.00004 -0.00041 0.00018 -0.00022 2.61012 R15 2.03345 0.00001 -0.00067 0.00066 -0.00002 2.03343 R16 2.61080 -0.00008 -0.00059 0.00000 -0.00060 2.61020 R17 2.03029 0.00051 0.00070 -0.00087 -0.00017 2.03012 R18 2.02852 -0.00024 -0.00138 0.00041 -0.00097 2.02755 A1 2.00231 0.00035 0.00381 0.00064 0.00459 2.00690 A2 2.09996 -0.00081 -0.00448 -0.00059 -0.00484 2.09512 A3 1.72957 0.00130 0.00043 0.00047 0.00072 1.73029 A4 2.08789 0.00005 0.00307 -0.00031 0.00276 2.09065 A5 1.64026 -0.00014 -0.00194 0.00043 -0.00150 1.63876 A6 1.74367 -0.00021 -0.00406 -0.00026 -0.00425 1.73943 A7 1.23442 -0.00162 -0.00365 -0.00033 -0.00390 1.23051 A8 2.06125 0.00006 -0.00066 0.00059 -0.00002 2.06123 A9 2.12745 0.00002 0.00237 -0.00082 0.00144 2.12889 A10 2.06084 0.00010 -0.00029 0.00055 0.00031 2.06115 A11 2.09912 -0.00077 -0.00409 -0.00030 -0.00414 2.09499 A12 2.08766 0.00004 0.00319 -0.00032 0.00288 2.09054 A13 1.74281 -0.00013 -0.00355 -0.00014 -0.00362 1.73919 A14 2.00257 0.00034 0.00360 0.00059 0.00435 2.00692 A15 1.73190 0.00118 -0.00052 -0.00009 -0.00081 1.73109 A16 1.64066 -0.00015 -0.00234 0.00036 -0.00197 1.63869 A17 1.23240 -0.00150 -0.00278 0.00016 -0.00257 1.22983 A18 1.72957 0.00130 0.00043 0.00047 0.00072 1.73029 A19 1.64026 -0.00014 -0.00194 0.00043 -0.00150 1.63876 A20 1.74367 -0.00021 -0.00406 -0.00026 -0.00425 1.73943 A21 2.00231 0.00035 0.00381 0.00064 0.00459 2.00690 A22 2.09996 -0.00081 -0.00448 -0.00059 -0.00484 2.09512 A23 2.08789 0.00005 0.00307 -0.00031 0.00276 2.09065 A24 1.23442 -0.00162 -0.00365 -0.00033 -0.00390 1.23051 A25 2.06125 0.00006 -0.00066 0.00059 -0.00002 2.06123 A26 2.12745 0.00002 0.00237 -0.00082 0.00144 2.12889 A27 2.06084 0.00010 -0.00029 0.00055 0.00031 2.06115 A28 1.74281 -0.00013 -0.00355 -0.00014 -0.00362 1.73919 A29 1.73190 0.00118 -0.00052 -0.00009 -0.00081 1.73109 A30 1.64066 -0.00015 -0.00234 0.00036 -0.00197 1.63869 A31 2.09912 -0.00077 -0.00409 -0.00030 -0.00414 2.09499 A32 2.08766 0.00004 0.00319 -0.00032 0.00288 2.09054 A33 2.00257 0.00034 0.00360 0.00059 0.00435 2.00692 A34 1.23240 -0.00150 -0.00278 0.00016 -0.00257 1.22983 D1 1.36518 -0.00008 -0.00373 0.00099 -0.00273 1.36245 D2 -2.22804 -0.00097 0.00378 0.00034 0.00387 -2.22417 D3 -0.35731 -0.00064 -0.00262 0.00013 -0.00246 -0.35978 D4 0.25466 0.00067 -0.00346 -0.00052 -0.00388 0.25077 D5 3.11510 0.00145 0.00226 0.00087 0.00332 3.11841 D6 2.92271 -0.00020 0.00438 -0.00097 0.00336 2.92606 D7 -0.50004 0.00059 0.01010 0.00042 0.01056 -0.48948 D8 -1.60833 -0.00048 0.00050 -0.00071 -0.00025 -1.60857 D9 1.25211 0.00030 0.00622 0.00068 0.00696 1.25907 D10 -3.10804 0.00042 0.00555 -0.00045 0.00513 -3.10291 D11 1.02607 0.00091 0.01079 -0.00006 0.01086 1.03693 D12 -0.99630 0.00041 0.00758 -0.00072 0.00696 -0.98934 D13 1.15349 -0.00011 0.00192 -0.00127 0.00063 1.15413 D14 -0.99559 0.00037 0.00716 -0.00088 0.00637 -0.98921 D15 -3.01795 -0.00013 0.00395 -0.00154 0.00246 -3.01549 D16 -0.95854 -0.00009 0.00000 -0.00101 -0.00107 -0.95961 D17 -3.10762 0.00039 0.00525 -0.00062 0.00467 -3.10295 D18 1.15320 -0.00011 0.00204 -0.00128 0.00076 1.15396 D19 0.84762 -0.00040 0.00857 -0.00006 0.00852 0.85613 D20 -3.11659 -0.00142 -0.00184 -0.00043 -0.00246 -3.11905 D21 0.50038 -0.00059 -0.01050 -0.00049 -0.01103 0.48935 D22 -1.25165 -0.00035 -0.00650 -0.00074 -0.00729 -1.25894 D23 -0.25609 -0.00064 0.00382 0.00097 0.00469 -0.25140 D24 -2.92230 0.00019 -0.00484 0.00091 -0.00388 -2.92618 D25 1.60885 0.00043 -0.00084 0.00065 -0.00014 1.60871 D26 2.22860 0.00099 -0.00380 -0.00056 -0.00411 2.22449 D27 -1.36647 0.00014 0.00457 -0.00072 0.00383 -1.36264 D28 0.35768 0.00063 0.00254 -0.00022 0.00223 0.35991 D29 3.10804 -0.00042 -0.00555 0.00045 -0.00513 3.10291 D30 -1.15349 0.00011 -0.00192 0.00127 -0.00063 -1.15413 D31 0.95854 0.00009 0.00000 0.00101 0.00107 0.95961 D32 -1.02607 -0.00091 -0.01079 0.00006 -0.01086 -1.03693 D33 0.99559 -0.00037 -0.00716 0.00088 -0.00637 0.98921 D34 3.10762 -0.00039 -0.00525 0.00062 -0.00467 3.10295 D35 0.99630 -0.00041 -0.00758 0.00072 -0.00696 0.98934 D36 3.01795 0.00013 -0.00395 0.00154 -0.00246 3.01549 D37 -1.15320 0.00011 -0.00204 0.00128 -0.00076 -1.15396 D38 -0.84762 0.00040 -0.00857 0.00006 -0.00852 -0.85613 D39 0.35731 0.00064 0.00262 -0.00013 0.00246 0.35978 D40 -1.36518 0.00008 0.00373 -0.00099 0.00273 -1.36245 D41 2.22804 0.00097 -0.00378 -0.00034 -0.00387 2.22417 D42 1.60833 0.00048 -0.00050 0.00071 0.00025 1.60857 D43 -1.25211 -0.00030 -0.00622 -0.00068 -0.00696 -1.25907 D44 -0.25466 -0.00067 0.00346 0.00052 0.00388 -0.25077 D45 -3.11510 -0.00145 -0.00226 -0.00087 -0.00332 -3.11841 D46 -2.92271 0.00020 -0.00438 0.00097 -0.00336 -2.92606 D47 0.50004 -0.00059 -0.01010 -0.00042 -0.01056 0.48948 D48 1.25165 0.00035 0.00650 0.00074 0.00729 1.25894 D49 3.11659 0.00142 0.00184 0.00043 0.00246 3.11905 D50 -0.50038 0.00059 0.01050 0.00049 0.01103 -0.48935 D51 -1.60885 -0.00043 0.00084 -0.00065 0.00014 -1.60871 D52 0.25609 0.00064 -0.00382 -0.00097 -0.00469 0.25140 D53 2.92230 -0.00019 0.00484 -0.00091 0.00388 2.92618 D54 -0.35768 -0.00063 -0.00254 0.00022 -0.00223 -0.35991 D55 -2.22860 -0.00099 0.00380 0.00056 0.00411 -2.22449 D56 1.36647 -0.00014 -0.00457 0.00072 -0.00383 1.36264 Item Value Threshold Converged? Maximum Force 0.000400 0.000450 YES RMS Force 0.000159 0.000300 YES Maximum Displacement 0.008924 0.001800 NO RMS Displacement 0.002788 0.001200 NO Predicted change in Energy=-2.608118D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.381650 0.139703 -0.860382 2 1 0 2.337746 -0.347002 -0.915523 3 1 0 1.420476 1.210843 -0.812039 4 6 0 0.258028 -0.483994 -1.366586 5 1 0 0.319628 -1.534335 -1.592104 6 6 0 -0.994725 0.093098 -1.292778 7 1 0 -1.850810 -0.429028 -1.678268 8 1 0 -1.088609 1.161642 -1.268489 9 6 0 -1.381650 -0.139703 0.860382 10 1 0 -2.337746 0.347002 0.915523 11 1 0 -1.420476 -1.210843 0.812039 12 6 0 -0.258028 0.483994 1.366586 13 1 0 -0.319628 1.534335 1.592104 14 6 0 0.994725 -0.093098 1.292778 15 1 0 1.850810 0.429028 1.678268 16 1 0 1.088609 -1.161642 1.268489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074264 0.000000 3 H 1.072933 1.810794 0.000000 4 C 1.381219 2.132475 2.128680 0.000000 5 H 2.113223 2.437278 3.058818 1.076044 0.000000 6 C 2.415843 3.382511 2.704378 1.381259 2.113211 7 H 3.382483 4.258229 3.760432 2.132456 2.437197 8 H 2.704272 3.760386 2.550740 2.128655 3.058782 9 C 3.267249 4.126829 3.531695 2.786838 3.294545 10 H 4.126829 5.068985 4.225509 3.554803 4.109654 11 H 3.531695 4.225509 4.071019 2.844661 2.985383 12 C 2.786838 3.554803 2.844661 2.945088 3.627835 13 H 3.294545 4.109654 2.985383 3.627835 4.468172 14 C 2.200000 2.597069 2.512326 2.787066 3.294763 15 H 2.597799 2.750833 2.645382 3.555517 4.110310 16 H 2.512263 2.644597 3.172919 2.844766 2.985502 6 7 8 9 10 6 C 0.000000 7 H 1.074291 0.000000 8 H 1.072935 1.810829 0.000000 9 C 2.200000 2.597799 2.512263 0.000000 10 H 2.597069 2.750833 2.644597 1.074264 0.000000 11 H 2.512326 2.645382 3.172919 1.072933 1.810794 12 C 2.787066 3.555517 2.844766 1.381219 2.132475 13 H 3.294763 4.110310 2.985502 2.113223 2.437278 14 C 3.267672 4.127594 3.531960 2.415843 3.382511 15 H 4.127594 5.069969 4.226143 3.382483 4.258229 16 H 3.531960 4.226143 4.071141 2.704272 3.760386 11 12 13 14 15 11 H 0.000000 12 C 2.128680 0.000000 13 H 3.058818 1.076044 0.000000 14 C 2.704378 1.381259 2.113211 0.000000 15 H 3.760432 2.132456 2.437197 1.074291 0.000000 16 H 2.550740 2.128655 3.058782 1.072935 1.810829 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.381650 0.139703 -0.860382 2 1 0 2.337746 -0.347002 -0.915523 3 1 0 1.420476 1.210843 -0.812039 4 6 0 0.258028 -0.483994 -1.366586 5 1 0 0.319628 -1.534335 -1.592104 6 6 0 -0.994725 0.093098 -1.292778 7 1 0 -1.850810 -0.429028 -1.678268 8 1 0 -1.088609 1.161642 -1.268489 9 6 0 -1.381650 -0.139703 0.860382 10 1 0 -2.337746 0.347002 0.915523 11 1 0 -1.420476 -1.210843 0.812039 12 6 0 -0.258028 0.483994 1.366586 13 1 0 -0.319628 1.534335 1.592104 14 6 0 0.994725 -0.093098 1.292778 15 1 0 1.850810 0.429028 1.678268 16 1 0 1.088609 -1.161642 1.268489 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5622350 3.6633828 2.3298583 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7198378185 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.76D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vr813\3rd year comp lab\opt_chair_TS_guess_(c).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000144 0.000039 -0.000034 Ang= -0.02 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.615185113 A.U. after 8 cycles NFock= 8 Conv=0.77D-08 -V/T= 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001847968 -0.001109125 0.011106184 2 1 -0.000007693 -0.000002579 -0.000038900 3 1 -0.000030512 -0.000018731 -0.000014329 4 6 -0.000025902 -0.000095417 0.000053103 5 1 0.000000755 0.000034360 0.000013688 6 6 -0.002063725 -0.001119530 0.011016626 7 1 0.000017836 0.000001660 0.000020157 8 1 0.000027154 -0.000017308 -0.000003418 9 6 0.001847968 0.001109125 -0.011106184 10 1 0.000007693 0.000002579 0.000038900 11 1 0.000030512 0.000018731 0.000014329 12 6 0.000025902 0.000095417 -0.000053103 13 1 -0.000000755 -0.000034360 -0.000013688 14 6 0.002063725 0.001119530 -0.011016626 15 1 -0.000017836 -0.000001660 -0.000020157 16 1 -0.000027154 0.000017308 0.000003418 ------------------------------------------------------------------- Cartesian Forces: Max 0.011106184 RMS 0.003258896 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008390465 RMS 0.001326188 Search for a local minimum. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 DE= -3.39D-05 DEPred=-2.61D-05 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 4.53D-02 DXNew= 2.0139D+00 1.3593D-01 Trust test= 1.30D+00 RLast= 4.53D-02 DXMaxT set to 1.20D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00897 0.01185 0.01844 0.02282 0.02333 Eigenvalues --- 0.03371 0.03644 0.03744 0.04141 0.04885 Eigenvalues --- 0.05142 0.05480 0.05609 0.06089 0.06108 Eigenvalues --- 0.07072 0.07416 0.07545 0.07705 0.08846 Eigenvalues --- 0.10036 0.12223 0.15063 0.15337 0.15665 Eigenvalues --- 0.19188 0.32769 0.33399 0.34067 0.34122 Eigenvalues --- 0.36526 0.36586 0.36692 0.36731 0.36731 Eigenvalues --- 0.36731 0.42341 0.44054 0.47562 0.51808 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-6.09671469D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.04404 -0.04916 0.00695 -0.00183 Iteration 1 RMS(Cart)= 0.00018001 RMS(Int)= 0.00000097 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000097 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000008 ClnCor: largest displacement from symmetrization is 4.45D-13 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03006 0.00057 -0.00001 -0.00002 -0.00003 2.03004 R2 2.02755 -0.00002 -0.00003 -0.00004 -0.00007 2.02748 R3 2.61012 0.00007 -0.00001 0.00012 0.00011 2.61024 R4 4.15740 -0.00839 0.00000 0.00000 0.00000 4.15740 R5 5.19832 -0.00279 0.00021 0.00002 0.00023 5.19855 R6 2.03343 -0.00004 0.00000 -0.00011 -0.00010 2.03332 R7 2.61020 0.00006 -0.00002 0.00010 0.00008 2.61028 R8 2.03012 0.00056 -0.00001 -0.00003 -0.00004 2.03007 R9 2.02755 -0.00002 -0.00003 -0.00004 -0.00007 2.02748 R10 4.15740 -0.00839 0.00000 0.00000 0.00000 4.15740 R11 5.19832 -0.00279 0.00021 0.00002 0.00023 5.19855 R12 2.03006 0.00057 -0.00001 -0.00002 -0.00003 2.03004 R13 2.02755 -0.00002 -0.00003 -0.00004 -0.00007 2.02748 R14 2.61012 0.00007 -0.00001 0.00012 0.00011 2.61024 R15 2.03343 -0.00004 0.00000 -0.00011 -0.00010 2.03332 R16 2.61020 0.00006 -0.00002 0.00010 0.00008 2.61028 R17 2.03012 0.00056 -0.00001 -0.00003 -0.00004 2.03007 R18 2.02755 -0.00002 -0.00003 -0.00004 -0.00007 2.02748 A1 2.00690 0.00017 0.00017 0.00007 0.00023 2.00713 A2 2.09512 -0.00055 -0.00017 0.00009 -0.00008 2.09503 A3 1.73029 0.00120 0.00002 0.00020 0.00022 1.73052 A4 2.09065 -0.00007 0.00009 -0.00026 -0.00017 2.09048 A5 1.63876 -0.00008 -0.00005 0.00022 0.00018 1.63893 A6 1.73943 -0.00007 -0.00015 -0.00019 -0.00034 1.73909 A7 1.23051 -0.00141 -0.00013 -0.00012 -0.00024 1.23027 A8 2.06123 -0.00001 0.00001 -0.00005 -0.00005 2.06118 A9 2.12889 0.00013 0.00004 0.00008 0.00012 2.12901 A10 2.06115 0.00000 0.00002 -0.00001 0.00001 2.06116 A11 2.09499 -0.00055 -0.00014 0.00013 -0.00002 2.09497 A12 2.09054 -0.00007 0.00010 -0.00020 -0.00010 2.09044 A13 1.73919 -0.00004 -0.00013 -0.00007 -0.00020 1.73899 A14 2.00692 0.00016 0.00016 0.00005 0.00021 2.00713 A15 1.73109 0.00116 -0.00004 -0.00011 -0.00016 1.73094 A16 1.63869 -0.00008 -0.00006 0.00023 0.00017 1.63886 A17 1.22983 -0.00137 -0.00008 0.00016 0.00008 1.22991 A18 1.73029 0.00120 0.00002 0.00020 0.00022 1.73052 A19 1.63876 -0.00008 -0.00005 0.00022 0.00018 1.63893 A20 1.73943 -0.00007 -0.00015 -0.00019 -0.00034 1.73909 A21 2.00690 0.00017 0.00017 0.00007 0.00023 2.00713 A22 2.09512 -0.00055 -0.00017 0.00009 -0.00008 2.09503 A23 2.09065 -0.00007 0.00009 -0.00026 -0.00017 2.09048 A24 1.23051 -0.00141 -0.00013 -0.00012 -0.00024 1.23027 A25 2.06123 -0.00001 0.00001 -0.00005 -0.00005 2.06118 A26 2.12889 0.00013 0.00004 0.00008 0.00012 2.12901 A27 2.06115 0.00000 0.00002 -0.00001 0.00001 2.06116 A28 1.73919 -0.00004 -0.00013 -0.00007 -0.00020 1.73899 A29 1.73109 0.00116 -0.00004 -0.00011 -0.00016 1.73094 A30 1.63869 -0.00008 -0.00006 0.00023 0.00017 1.63886 A31 2.09499 -0.00055 -0.00014 0.00013 -0.00002 2.09497 A32 2.09054 -0.00007 0.00010 -0.00020 -0.00010 2.09044 A33 2.00692 0.00016 0.00016 0.00005 0.00021 2.00713 A34 1.22983 -0.00137 -0.00008 0.00016 0.00008 1.22991 D1 1.36245 -0.00001 -0.00009 0.00039 0.00030 1.36275 D2 -2.22417 -0.00106 0.00014 0.00008 0.00023 -2.22394 D3 -0.35978 -0.00055 -0.00009 0.00002 -0.00006 -0.35984 D4 0.25077 0.00076 -0.00014 0.00027 0.00013 0.25090 D5 3.11841 0.00125 0.00012 0.00035 0.00046 3.11888 D6 2.92606 -0.00030 0.00011 0.00004 0.00015 2.92622 D7 -0.48948 0.00020 0.00038 0.00011 0.00049 -0.48899 D8 -1.60857 -0.00045 -0.00001 0.00012 0.00011 -1.60847 D9 1.25907 0.00004 0.00025 0.00019 0.00044 1.25951 D10 -3.10291 0.00034 0.00017 -0.00010 0.00007 -3.10284 D11 1.03693 0.00057 0.00037 -0.00018 0.00019 1.03713 D12 -0.98934 0.00024 0.00023 -0.00026 -0.00003 -0.98938 D13 1.15413 0.00000 0.00001 -0.00025 -0.00024 1.15388 D14 -0.98921 0.00023 0.00021 -0.00033 -0.00012 -0.98933 D15 -3.01549 -0.00010 0.00007 -0.00041 -0.00034 -3.01584 D16 -0.95961 0.00010 -0.00005 0.00000 -0.00005 -0.95966 D17 -3.10295 0.00034 0.00015 -0.00008 0.00008 -3.10287 D18 1.15396 0.00000 0.00001 -0.00016 -0.00015 1.15381 D19 0.85613 -0.00062 0.00030 -0.00016 0.00014 0.85627 D20 -3.11905 -0.00124 -0.00008 -0.00011 -0.00019 -3.11924 D21 0.48935 -0.00019 -0.00039 -0.00007 -0.00047 0.48889 D22 -1.25894 -0.00006 -0.00026 -0.00025 -0.00052 -1.25946 D23 -0.25140 -0.00074 0.00018 -0.00004 0.00014 -0.25127 D24 -2.92618 0.00030 -0.00013 -0.00001 -0.00014 -2.92632 D25 1.60871 0.00044 0.00000 -0.00018 -0.00019 1.60852 D26 2.22449 0.00107 -0.00015 -0.00020 -0.00035 2.22414 D27 -1.36264 0.00002 0.00013 -0.00030 -0.00017 -1.36281 D28 0.35991 0.00055 0.00008 -0.00008 0.00000 0.35991 D29 3.10291 -0.00034 -0.00017 0.00010 -0.00007 3.10284 D30 -1.15413 0.00000 -0.00001 0.00025 0.00024 -1.15388 D31 0.95961 -0.00010 0.00005 0.00000 0.00005 0.95966 D32 -1.03693 -0.00057 -0.00037 0.00018 -0.00019 -1.03713 D33 0.98921 -0.00023 -0.00021 0.00033 0.00012 0.98933 D34 3.10295 -0.00034 -0.00015 0.00008 -0.00008 3.10287 D35 0.98934 -0.00024 -0.00023 0.00026 0.00003 0.98938 D36 3.01549 0.00010 -0.00007 0.00041 0.00034 3.01584 D37 -1.15396 0.00000 -0.00001 0.00016 0.00015 -1.15381 D38 -0.85613 0.00062 -0.00030 0.00016 -0.00014 -0.85627 D39 0.35978 0.00055 0.00009 -0.00002 0.00006 0.35984 D40 -1.36245 0.00001 0.00009 -0.00039 -0.00030 -1.36275 D41 2.22417 0.00106 -0.00014 -0.00008 -0.00023 2.22394 D42 1.60857 0.00045 0.00001 -0.00012 -0.00011 1.60847 D43 -1.25907 -0.00004 -0.00025 -0.00019 -0.00044 -1.25951 D44 -0.25077 -0.00076 0.00014 -0.00027 -0.00013 -0.25090 D45 -3.11841 -0.00125 -0.00012 -0.00035 -0.00046 -3.11888 D46 -2.92606 0.00030 -0.00011 -0.00004 -0.00015 -2.92622 D47 0.48948 -0.00020 -0.00038 -0.00011 -0.00049 0.48899 D48 1.25894 0.00006 0.00026 0.00025 0.00052 1.25946 D49 3.11905 0.00124 0.00008 0.00011 0.00019 3.11924 D50 -0.48935 0.00019 0.00039 0.00007 0.00047 -0.48889 D51 -1.60871 -0.00044 0.00000 0.00018 0.00019 -1.60852 D52 0.25140 0.00074 -0.00018 0.00004 -0.00014 0.25127 D53 2.92618 -0.00030 0.00013 0.00001 0.00014 2.92632 D54 -0.35991 -0.00055 -0.00008 0.00008 0.00000 -0.35991 D55 -2.22449 -0.00107 0.00015 0.00020 0.00035 -2.22414 D56 1.36264 -0.00002 -0.00013 0.00030 0.00017 1.36281 Item Value Threshold Converged? Maximum Force 0.000070 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.000861 0.001800 YES RMS Displacement 0.000180 0.001200 YES Predicted change in Energy=-1.718175D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0743 -DE/DX = 0.0006 ! ! R2 R(1,3) 1.0729 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3812 -DE/DX = 0.0001 ! ! R4 R(1,14) 2.2 -DE/DX = -0.0084 ! ! R5 R(2,15) 2.7508 -DE/DX = -0.0028 ! ! R6 R(4,5) 1.076 -DE/DX = 0.0 ! ! R7 R(4,6) 1.3813 -DE/DX = 0.0001 ! ! R8 R(6,7) 1.0743 -DE/DX = 0.0006 ! ! R9 R(6,8) 1.0729 -DE/DX = 0.0 ! ! R10 R(6,9) 2.2 -DE/DX = -0.0084 ! ! R11 R(7,10) 2.7508 -DE/DX = -0.0028 ! ! R12 R(9,10) 1.0743 -DE/DX = 0.0006 ! ! R13 R(9,11) 1.0729 -DE/DX = 0.0 ! ! R14 R(9,12) 1.3812 -DE/DX = 0.0001 ! ! R15 R(12,13) 1.076 -DE/DX = 0.0 ! ! R16 R(12,14) 1.3813 -DE/DX = 0.0001 ! ! R17 R(14,15) 1.0743 -DE/DX = 0.0006 ! ! R18 R(14,16) 1.0729 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.9867 -DE/DX = 0.0002 ! ! A2 A(2,1,4) 120.0413 -DE/DX = -0.0006 ! ! A3 A(2,1,14) 99.1386 -DE/DX = 0.0012 ! ! A4 A(3,1,4) 119.7853 -DE/DX = -0.0001 ! ! A5 A(3,1,14) 93.8939 -DE/DX = -0.0001 ! ! A6 A(4,1,14) 99.6617 -DE/DX = -0.0001 ! ! A7 A(1,2,15) 70.5033 -DE/DX = -0.0014 ! ! A8 A(1,4,5) 118.0998 -DE/DX = 0.0 ! ! A9 A(1,4,6) 121.9766 -DE/DX = 0.0001 ! ! A10 A(5,4,6) 118.0954 -DE/DX = 0.0 ! ! A11 A(4,6,7) 120.0339 -DE/DX = -0.0005 ! ! A12 A(4,6,8) 119.7794 -DE/DX = -0.0001 ! ! A13 A(4,6,9) 99.6482 -DE/DX = 0.0 ! ! A14 A(7,6,8) 114.9878 -DE/DX = 0.0002 ! ! A15 A(7,6,9) 99.1843 -DE/DX = 0.0012 ! ! A16 A(8,6,9) 93.89 -DE/DX = -0.0001 ! ! A17 A(6,7,10) 70.4641 -DE/DX = -0.0014 ! ! A18 A(6,9,10) 99.1386 -DE/DX = 0.0012 ! ! A19 A(6,9,11) 93.8939 -DE/DX = -0.0001 ! ! A20 A(6,9,12) 99.6617 -DE/DX = -0.0001 ! ! A21 A(10,9,11) 114.9867 -DE/DX = 0.0002 ! ! A22 A(10,9,12) 120.0413 -DE/DX = -0.0006 ! ! A23 A(11,9,12) 119.7853 -DE/DX = -0.0001 ! ! A24 A(7,10,9) 70.5033 -DE/DX = -0.0014 ! ! A25 A(9,12,13) 118.0998 -DE/DX = 0.0 ! ! A26 A(9,12,14) 121.9766 -DE/DX = 0.0001 ! ! A27 A(13,12,14) 118.0954 -DE/DX = 0.0 ! ! A28 A(1,14,12) 99.6482 -DE/DX = 0.0 ! ! A29 A(1,14,15) 99.1843 -DE/DX = 0.0012 ! ! A30 A(1,14,16) 93.89 -DE/DX = -0.0001 ! ! A31 A(12,14,15) 120.0339 -DE/DX = -0.0005 ! ! A32 A(12,14,16) 119.7794 -DE/DX = -0.0001 ! ! A33 A(15,14,16) 114.9878 -DE/DX = 0.0002 ! ! A34 A(2,15,14) 70.4641 -DE/DX = -0.0014 ! ! D1 D(3,1,2,15) 78.0625 -DE/DX = 0.0 ! ! D2 D(4,1,2,15) -127.4357 -DE/DX = -0.0011 ! ! D3 D(14,1,2,15) -20.6138 -DE/DX = -0.0006 ! ! D4 D(2,1,4,5) 14.3683 -DE/DX = 0.0008 ! ! D5 D(2,1,4,6) 178.672 -DE/DX = 0.0013 ! ! D6 D(3,1,4,5) 167.6512 -DE/DX = -0.0003 ! ! D7 D(3,1,4,6) -28.0451 -DE/DX = 0.0002 ! ! D8 D(14,1,4,5) -92.1645 -DE/DX = -0.0005 ! ! D9 D(14,1,4,6) 72.1392 -DE/DX = 0.0 ! ! D10 D(2,1,14,12) -177.7837 -DE/DX = 0.0003 ! ! D11 D(2,1,14,15) 59.4119 -DE/DX = 0.0006 ! ! D12 D(2,1,14,16) -56.6852 -DE/DX = 0.0002 ! ! D13 D(3,1,14,12) 66.1266 -DE/DX = 0.0 ! ! D14 D(3,1,14,15) -56.6778 -DE/DX = 0.0002 ! ! D15 D(3,1,14,16) -172.7749 -DE/DX = -0.0001 ! ! D16 D(4,1,14,12) -54.9814 -DE/DX = 0.0001 ! ! D17 D(4,1,14,15) -177.7858 -DE/DX = 0.0003 ! ! D18 D(4,1,14,16) 66.1171 -DE/DX = 0.0 ! ! D19 D(1,2,15,14) 49.0529 -DE/DX = -0.0006 ! ! D20 D(1,4,6,7) -178.7086 -DE/DX = -0.0012 ! ! D21 D(1,4,6,8) 28.0377 -DE/DX = -0.0002 ! ! D22 D(1,4,6,9) -72.132 -DE/DX = -0.0001 ! ! D23 D(5,4,6,7) -14.4042 -DE/DX = -0.0007 ! ! D24 D(5,4,6,8) -167.6579 -DE/DX = 0.0003 ! ! D25 D(5,4,6,9) 92.1723 -DE/DX = 0.0004 ! ! D26 D(4,6,7,10) 127.4542 -DE/DX = 0.0011 ! ! D27 D(8,6,7,10) -78.0736 -DE/DX = 0.0 ! ! D28 D(9,6,7,10) 20.6212 -DE/DX = 0.0005 ! ! D29 D(4,6,9,10) 177.7837 -DE/DX = -0.0003 ! ! D30 D(4,6,9,11) -66.1266 -DE/DX = 0.0 ! ! D31 D(4,6,9,12) 54.9814 -DE/DX = -0.0001 ! ! D32 D(7,6,9,10) -59.4119 -DE/DX = -0.0006 ! ! D33 D(7,6,9,11) 56.6778 -DE/DX = -0.0002 ! ! D34 D(7,6,9,12) 177.7858 -DE/DX = -0.0003 ! ! D35 D(8,6,9,10) 56.6852 -DE/DX = -0.0002 ! ! D36 D(8,6,9,11) 172.7749 -DE/DX = 0.0001 ! ! D37 D(8,6,9,12) -66.1171 -DE/DX = 0.0 ! ! D38 D(6,7,10,9) -49.0529 -DE/DX = 0.0006 ! ! D39 D(6,9,10,7) 20.6138 -DE/DX = 0.0006 ! ! D40 D(11,9,10,7) -78.0625 -DE/DX = 0.0 ! ! D41 D(12,9,10,7) 127.4357 -DE/DX = 0.0011 ! ! D42 D(6,9,12,13) 92.1645 -DE/DX = 0.0005 ! ! D43 D(6,9,12,14) -72.1392 -DE/DX = 0.0 ! ! D44 D(10,9,12,13) -14.3683 -DE/DX = -0.0008 ! ! D45 D(10,9,12,14) -178.672 -DE/DX = -0.0013 ! ! D46 D(11,9,12,13) -167.6512 -DE/DX = 0.0003 ! ! D47 D(11,9,12,14) 28.0451 -DE/DX = -0.0002 ! ! D48 D(9,12,14,1) 72.132 -DE/DX = 0.0001 ! ! D49 D(9,12,14,15) 178.7086 -DE/DX = 0.0012 ! ! D50 D(9,12,14,16) -28.0377 -DE/DX = 0.0002 ! ! D51 D(13,12,14,1) -92.1723 -DE/DX = -0.0004 ! ! D52 D(13,12,14,15) 14.4042 -DE/DX = 0.0007 ! ! D53 D(13,12,14,16) 167.6579 -DE/DX = -0.0003 ! ! D54 D(1,14,15,2) -20.6212 -DE/DX = -0.0005 ! ! D55 D(12,14,15,2) -127.4542 -DE/DX = -0.0011 ! ! D56 D(16,14,15,2) 78.0736 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.381650 0.139703 -0.860382 2 1 0 2.337746 -0.347002 -0.915523 3 1 0 1.420476 1.210843 -0.812039 4 6 0 0.258028 -0.483994 -1.366586 5 1 0 0.319628 -1.534335 -1.592104 6 6 0 -0.994725 0.093098 -1.292778 7 1 0 -1.850810 -0.429028 -1.678268 8 1 0 -1.088609 1.161642 -1.268489 9 6 0 -1.381650 -0.139703 0.860382 10 1 0 -2.337746 0.347002 0.915523 11 1 0 -1.420476 -1.210843 0.812039 12 6 0 -0.258028 0.483994 1.366586 13 1 0 -0.319628 1.534335 1.592104 14 6 0 0.994725 -0.093098 1.292778 15 1 0 1.850810 0.429028 1.678268 16 1 0 1.088609 -1.161642 1.268489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074264 0.000000 3 H 1.072933 1.810794 0.000000 4 C 1.381219 2.132475 2.128680 0.000000 5 H 2.113223 2.437278 3.058818 1.076044 0.000000 6 C 2.415843 3.382511 2.704378 1.381259 2.113211 7 H 3.382483 4.258229 3.760432 2.132456 2.437197 8 H 2.704272 3.760386 2.550740 2.128655 3.058782 9 C 3.267249 4.126829 3.531695 2.786838 3.294545 10 H 4.126829 5.068985 4.225509 3.554803 4.109654 11 H 3.531695 4.225509 4.071019 2.844661 2.985383 12 C 2.786838 3.554803 2.844661 2.945088 3.627835 13 H 3.294545 4.109654 2.985383 3.627835 4.468172 14 C 2.200000 2.597069 2.512326 2.787066 3.294763 15 H 2.597799 2.750833 2.645382 3.555517 4.110310 16 H 2.512263 2.644597 3.172919 2.844766 2.985502 6 7 8 9 10 6 C 0.000000 7 H 1.074291 0.000000 8 H 1.072935 1.810829 0.000000 9 C 2.200000 2.597799 2.512263 0.000000 10 H 2.597069 2.750833 2.644597 1.074264 0.000000 11 H 2.512326 2.645382 3.172919 1.072933 1.810794 12 C 2.787066 3.555517 2.844766 1.381219 2.132475 13 H 3.294763 4.110310 2.985502 2.113223 2.437278 14 C 3.267672 4.127594 3.531960 2.415843 3.382511 15 H 4.127594 5.069969 4.226143 3.382483 4.258229 16 H 3.531960 4.226143 4.071141 2.704272 3.760386 11 12 13 14 15 11 H 0.000000 12 C 2.128680 0.000000 13 H 3.058818 1.076044 0.000000 14 C 2.704378 1.381259 2.113211 0.000000 15 H 3.760432 2.132456 2.437197 1.074291 0.000000 16 H 2.550740 2.128655 3.058782 1.072935 1.810829 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.381650 0.139703 -0.860382 2 1 0 2.337746 -0.347002 -0.915523 3 1 0 1.420476 1.210843 -0.812039 4 6 0 0.258028 -0.483994 -1.366586 5 1 0 0.319628 -1.534335 -1.592104 6 6 0 -0.994725 0.093098 -1.292778 7 1 0 -1.850810 -0.429028 -1.678268 8 1 0 -1.088609 1.161642 -1.268489 9 6 0 -1.381650 -0.139703 0.860382 10 1 0 -2.337746 0.347002 0.915523 11 1 0 -1.420476 -1.210843 0.812039 12 6 0 -0.258028 0.483994 1.366586 13 1 0 -0.319628 1.534335 1.592104 14 6 0 0.994725 -0.093098 1.292778 15 1 0 1.850810 0.429028 1.678268 16 1 0 1.088609 -1.161642 1.268489 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5622350 3.6633828 2.3298583 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AU) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.17052 -11.16987 -11.16962 -11.16937 -11.15290 Alpha occ. eigenvalues -- -11.15289 -1.08958 -1.03949 -0.94007 -0.87945 Alpha occ. eigenvalues -- -0.75814 -0.74717 -0.65313 -0.63692 -0.60336 Alpha occ. eigenvalues -- -0.57890 -0.52958 -0.51246 -0.50424 -0.49620 Alpha occ. eigenvalues -- -0.47968 -0.30278 -0.30055 Alpha virt. eigenvalues -- 0.15805 0.16893 0.28177 0.28798 0.31311 Alpha virt. eigenvalues -- 0.31977 0.32728 0.32983 0.37699 0.38178 Alpha virt. eigenvalues -- 0.38744 0.38745 0.41750 0.53953 0.54001 Alpha virt. eigenvalues -- 0.58236 0.58638 0.87527 0.88086 0.88582 Alpha virt. eigenvalues -- 0.93203 0.98209 0.99652 1.06217 1.07164 Alpha virt. eigenvalues -- 1.07218 1.08354 1.11645 1.13244 1.18318 Alpha virt. eigenvalues -- 1.24297 1.30025 1.30330 1.31627 1.33876 Alpha virt. eigenvalues -- 1.34739 1.38106 1.40388 1.41098 1.43296 Alpha virt. eigenvalues -- 1.46200 1.51024 1.60786 1.64796 1.65614 Alpha virt. eigenvalues -- 1.75807 1.86364 1.97227 2.23360 2.26226 Alpha virt. eigenvalues -- 2.66224 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.304142 0.389704 0.397105 0.441304 -0.040904 -0.106033 2 H 0.389704 0.470989 -0.023633 -0.046111 -0.002141 0.003066 3 H 0.397105 -0.023633 0.469686 -0.051639 0.002195 0.000587 4 C 0.441304 -0.046111 -0.051639 5.272663 0.405897 0.441265 5 H -0.040904 -0.002141 0.002195 0.405897 0.464224 -0.040911 6 C -0.106033 0.003066 0.000587 0.441265 -0.040911 5.304132 7 H 0.003066 -0.000058 -0.000016 -0.046114 -0.002142 0.389704 8 H 0.000590 -0.000016 0.001810 -0.051646 0.002195 0.397096 9 C -0.016885 0.000124 0.000322 -0.036274 0.000131 0.096416 10 H 0.000124 0.000000 -0.000005 0.000513 -0.000007 -0.006589 11 H 0.000322 -0.000005 0.000002 -0.003747 0.000265 -0.011859 12 C -0.036274 0.000513 -0.003747 -0.038394 0.000025 -0.036246 13 H 0.000131 -0.000007 0.000265 0.000025 0.000003 0.000133 14 C 0.096416 -0.006589 -0.011859 -0.036246 0.000133 -0.016859 15 H -0.006577 -0.000046 -0.000246 0.000512 -0.000007 0.000124 16 H -0.011867 -0.000247 0.000524 -0.003744 0.000265 0.000322 7 8 9 10 11 12 1 C 0.003066 0.000590 -0.016885 0.000124 0.000322 -0.036274 2 H -0.000058 -0.000016 0.000124 0.000000 -0.000005 0.000513 3 H -0.000016 0.001810 0.000322 -0.000005 0.000002 -0.003747 4 C -0.046114 -0.051646 -0.036274 0.000513 -0.003747 -0.038394 5 H -0.002142 0.002195 0.000131 -0.000007 0.000265 0.000025 6 C 0.389704 0.397096 0.096416 -0.006589 -0.011859 -0.036246 7 H 0.471007 -0.023633 -0.006577 -0.000046 -0.000246 0.000512 8 H -0.023633 0.469701 -0.011867 -0.000247 0.000524 -0.003744 9 C -0.006577 -0.011867 5.304142 0.389704 0.397105 0.441304 10 H -0.000046 -0.000247 0.389704 0.470989 -0.023633 -0.046111 11 H -0.000246 0.000524 0.397105 -0.023633 0.469686 -0.051639 12 C 0.000512 -0.003744 0.441304 -0.046111 -0.051639 5.272663 13 H -0.000007 0.000265 -0.040904 -0.002141 0.002195 0.405897 14 C 0.000124 0.000322 -0.106033 0.003066 0.000587 0.441265 15 H 0.000000 -0.000005 0.003066 -0.000058 -0.000016 -0.046114 16 H -0.000005 0.000002 0.000590 -0.000016 0.001810 -0.051646 13 14 15 16 1 C 0.000131 0.096416 -0.006577 -0.011867 2 H -0.000007 -0.006589 -0.000046 -0.000247 3 H 0.000265 -0.011859 -0.000246 0.000524 4 C 0.000025 -0.036246 0.000512 -0.003744 5 H 0.000003 0.000133 -0.000007 0.000265 6 C 0.000133 -0.016859 0.000124 0.000322 7 H -0.000007 0.000124 0.000000 -0.000005 8 H 0.000265 0.000322 -0.000005 0.000002 9 C -0.040904 -0.106033 0.003066 0.000590 10 H -0.002141 0.003066 -0.000058 -0.000016 11 H 0.002195 0.000587 -0.000016 0.001810 12 C 0.405897 0.441265 -0.046114 -0.051646 13 H 0.464224 -0.040911 -0.002142 0.002195 14 C -0.040911 5.304132 0.389704 0.397096 15 H -0.002142 0.389704 0.471007 -0.023633 16 H 0.002195 0.397096 -0.023633 0.469701 Mulliken charges: 1 1 C -0.414364 2 H 0.214459 3 H 0.218649 4 C -0.248263 5 H 0.210780 6 C -0.414346 7 H 0.214433 8 H 0.218653 9 C -0.414364 10 H 0.214459 11 H 0.218649 12 C -0.248263 13 H 0.210780 14 C -0.414346 15 H 0.214433 16 H 0.218653 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.018744 4 C -0.037483 6 C 0.018739 9 C 0.018744 12 C -0.037483 14 C 0.018739 Electronic spatial extent (au): = 594.6812 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.8951 YY= -36.2494 ZZ= -44.0628 XY= -0.1541 XZ= 1.5209 YZ= 0.9128 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.8407 YY= 2.4863 ZZ= -5.3270 XY= -0.1541 XZ= 1.5209 YZ= 0.9128 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -310.5270 YYYY= -90.5421 ZZZZ= -436.1272 XXXY= -0.8504 XXXZ= 7.8604 YYYX= 0.6410 YYYZ= -15.9104 ZZZX= 16.1452 ZZZY= -12.9851 XXYY= -68.8227 XXZZ= -118.2820 YYZZ= -76.6445 XXYZ= -2.2518 YYXZ= 1.7075 ZZXY= 0.8396 N-N= 2.277198378185D+02 E-N=-9.937124341357D+02 KE= 2.311161182741D+02 Symmetry AG KE= 1.142074320932D+02 Symmetry AU KE= 1.169086861809D+02 1|1| IMPERIAL COLLEGE-CHWS-279|FOpt|RHF|3-21G|C6H10|VR813|10-Nov-2015| 0||# opt=modredundant hf/3-21g geom=connectivity integral=grid=ultrafi ne||opt_chair_ts_guess_(c)||0,1|C,1.3816496786,0.1397027448,-0.8603816 082|H,2.3377464277,-0.3470021219,-0.9155230244|H,1.4204762897,1.210842 5648,-0.8120389478|C,0.2580284364,-0.4839935306,-1.3665862913|H,0.3196 277977,-1.5343349533,-1.5921038082|C,-0.9947254544,0.0930984657,-1.292 7777824|H,-1.8508103929,-0.4290283423,-1.6782677883|H,-1.088608802,1.1 616422327,-1.2684893096|C,-1.3816496786,-0.1397027448,0.8603816082|H,- 2.3377464277,0.3470021219,0.9155230244|H,-1.4204762897,-1.2108425648,0 .8120389478|C,-0.2580284364,0.4839935306,1.3665862913|H,-0.3196277977, 1.5343349533,1.5921038082|C,0.9947254544,-0.0930984657,1.2927777824|H, 1.8508103929,0.4290283423,1.6782677883|H,1.088608802,-1.1616422327,1.2 684893096||Version=EM64W-G09RevD.01|State=1-AG|HF=-231.6151851|RMSD=7. 660e-009|RMSF=3.259e-003|Dipole=0.,0.,0.|Quadrupole=2.1119774,1.848533 9,-3.9605113,-0.1145603,1.1307383,0.6786212|PG=CI [X(C6H10)]||@ I CLAIM NOT TO HAVE CONTROLLED EVENTS, BUT CONFESS PLAINLY THAT EVENTS HAVE CONTROLLED ME. A. LINCOLN Job cpu time: 0 days 0 hours 0 minutes 29.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 10 14:14:03 2015.