Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6944. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 12-Oct-2015 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\jc6613\Desktop\Year 3 Labs\1C\ts_chair_berny.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity integral=gri d=ultrafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,18=20,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.085 -0.67696 -1.54214 H -0.67543 -1.07033 -2.33894 C 0.37142 -1.46864 -0.46237 H 0.94578 -0.99942 0.3089 H 0.12545 -2.50725 -0.38701 C 0.30765 0.6804 -1.47607 H 0.04139 1.37774 -2.2427 H 0.91415 0.99793 -0.65374 C 0.085 0.67696 1.54214 H 0.67543 1.07033 2.33894 C -0.30765 -0.6804 1.47607 H -0.91415 -0.99793 0.65374 H -0.04139 -1.37774 2.2427 C -0.37142 1.46864 0.46237 H -0.12545 2.50725 0.38701 H -0.94578 0.99942 -0.3089 Add virtual bond connecting atoms C11 and H4 Dist= 3.29D+00. Add virtual bond connecting atoms H12 and C3 Dist= 3.34D+00. Add virtual bond connecting atoms H12 and H4 Dist= 3.57D+00. Add virtual bond connecting atoms C14 and H8 Dist= 3.34D+00. Add virtual bond connecting atoms H16 and C6 Dist= 3.29D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0669 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4146 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.4146 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.07 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.07 calculate D2E/DX2 analytically ! ! R6 R(3,12) 1.7663 calculate D2E/DX2 analytically ! ! R7 R(4,11) 1.7422 calculate D2E/DX2 analytically ! ! R8 R(4,12) 1.8916 calculate D2E/DX2 analytically ! ! R9 R(6,7) 1.07 calculate D2E/DX2 analytically ! ! R10 R(6,8) 1.07 calculate D2E/DX2 analytically ! ! R11 R(6,16) 1.7422 calculate D2E/DX2 analytically ! ! R12 R(8,14) 1.7663 calculate D2E/DX2 analytically ! ! R13 R(9,10) 1.0669 calculate D2E/DX2 analytically ! ! R14 R(9,11) 1.4146 calculate D2E/DX2 analytically ! ! R15 R(9,14) 1.4146 calculate D2E/DX2 analytically ! ! R16 R(11,12) 1.07 calculate D2E/DX2 analytically ! ! R17 R(11,13) 1.07 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.07 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.07 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 122.8405 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 122.8405 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 114.3189 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 118.5544 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 121.5224 calculate D2E/DX2 analytically ! ! A6 A(1,3,12) 95.6438 calculate D2E/DX2 analytically ! ! A7 A(4,3,5) 119.8865 calculate D2E/DX2 analytically ! ! A8 A(5,3,12) 92.6855 calculate D2E/DX2 analytically ! ! A9 A(3,4,11) 100.1962 calculate D2E/DX2 analytically ! ! A10 A(1,6,7) 121.5224 calculate D2E/DX2 analytically ! ! A11 A(1,6,8) 118.5544 calculate D2E/DX2 analytically ! ! A12 A(1,6,16) 90.4185 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 119.8865 calculate D2E/DX2 analytically ! ! A14 A(7,6,16) 100.465 calculate D2E/DX2 analytically ! ! A15 A(8,6,16) 80.7112 calculate D2E/DX2 analytically ! ! A16 A(6,8,14) 98.7516 calculate D2E/DX2 analytically ! ! A17 A(10,9,11) 122.8405 calculate D2E/DX2 analytically ! ! A18 A(10,9,14) 122.8405 calculate D2E/DX2 analytically ! ! A19 A(11,9,14) 114.3189 calculate D2E/DX2 analytically ! ! A20 A(4,11,9) 90.4185 calculate D2E/DX2 analytically ! ! A21 A(4,11,13) 100.465 calculate D2E/DX2 analytically ! ! A22 A(9,11,12) 118.5544 calculate D2E/DX2 analytically ! ! A23 A(9,11,13) 121.5224 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 119.8865 calculate D2E/DX2 analytically ! ! A25 A(3,12,11) 98.7516 calculate D2E/DX2 analytically ! ! A26 A(8,14,9) 95.6438 calculate D2E/DX2 analytically ! ! A27 A(8,14,15) 92.6855 calculate D2E/DX2 analytically ! ! A28 A(8,14,16) 79.5344 calculate D2E/DX2 analytically ! ! A29 A(9,14,15) 121.5224 calculate D2E/DX2 analytically ! ! A30 A(9,14,16) 118.5544 calculate D2E/DX2 analytically ! ! A31 A(15,14,16) 119.8865 calculate D2E/DX2 analytically ! ! A32 A(6,16,14) 100.1962 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -178.9797 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -1.1879 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,12) -97.8402 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,4) 1.0203 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,5) 178.8121 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,12) 82.1598 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) -1.1879 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,8) -178.9797 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,16) 101.378 calculate D2E/DX2 analytically ! ! D10 D(3,1,6,7) 178.8121 calculate D2E/DX2 analytically ! ! D11 D(3,1,6,8) 1.0203 calculate D2E/DX2 analytically ! ! D12 D(3,1,6,16) -78.622 calculate D2E/DX2 analytically ! ! D13 D(1,3,4,11) 96.119 calculate D2E/DX2 analytically ! ! D14 D(5,3,4,11) -81.7099 calculate D2E/DX2 analytically ! ! D15 D(1,3,12,11) -126.7499 calculate D2E/DX2 analytically ! ! D16 D(5,3,12,11) 111.2048 calculate D2E/DX2 analytically ! ! D17 D(3,4,11,9) -127.7226 calculate D2E/DX2 analytically ! ! D18 D(3,4,11,13) 110.0665 calculate D2E/DX2 analytically ! ! D19 D(1,6,8,14) -90.6915 calculate D2E/DX2 analytically ! ! D20 D(7,6,8,14) 91.4796 calculate D2E/DX2 analytically ! ! D21 D(16,6,8,14) -5.3133 calculate D2E/DX2 analytically ! ! D22 D(1,6,16,14) 127.7226 calculate D2E/DX2 analytically ! ! D23 D(7,6,16,14) -110.0665 calculate D2E/DX2 analytically ! ! D24 D(8,6,16,14) 8.8305 calculate D2E/DX2 analytically ! ! D25 D(6,8,14,9) 126.7499 calculate D2E/DX2 analytically ! ! D26 D(6,8,14,15) -111.2048 calculate D2E/DX2 analytically ! ! D27 D(6,8,14,16) 8.7031 calculate D2E/DX2 analytically ! ! D28 D(10,9,11,4) -101.378 calculate D2E/DX2 analytically ! ! D29 D(10,9,11,12) 178.9797 calculate D2E/DX2 analytically ! ! D30 D(10,9,11,13) 1.1879 calculate D2E/DX2 analytically ! ! D31 D(14,9,11,4) 78.622 calculate D2E/DX2 analytically ! ! D32 D(14,9,11,12) -1.0203 calculate D2E/DX2 analytically ! ! D33 D(14,9,11,13) -178.8121 calculate D2E/DX2 analytically ! ! D34 D(10,9,14,8) 97.8402 calculate D2E/DX2 analytically ! ! D35 D(10,9,14,15) 1.1879 calculate D2E/DX2 analytically ! ! D36 D(10,9,14,16) 178.9797 calculate D2E/DX2 analytically ! ! D37 D(11,9,14,8) -82.1598 calculate D2E/DX2 analytically ! ! D38 D(11,9,14,15) -178.8121 calculate D2E/DX2 analytically ! ! D39 D(11,9,14,16) -1.0203 calculate D2E/DX2 analytically ! ! D40 D(9,11,12,3) 90.6915 calculate D2E/DX2 analytically ! ! D41 D(13,11,12,3) -91.4796 calculate D2E/DX2 analytically ! ! D42 D(8,14,16,6) -5.355 calculate D2E/DX2 analytically ! ! D43 D(9,14,16,6) -96.119 calculate D2E/DX2 analytically ! ! D44 D(15,14,16,6) 81.7099 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.085000 -0.676964 -1.542140 2 1 0 -0.675430 -1.070335 -2.338940 3 6 0 0.371425 -1.468637 -0.462372 4 1 0 0.945779 -0.999424 0.308897 5 1 0 0.125448 -2.507250 -0.387011 6 6 0 0.307645 0.680398 -1.476066 7 1 0 0.041390 1.377738 -2.242698 8 1 0 0.914151 0.997927 -0.653736 9 6 0 0.085000 0.676964 1.542140 10 1 0 0.675430 1.070335 2.338940 11 6 0 -0.307645 -0.680398 1.476066 12 1 0 -0.914151 -0.997927 0.653736 13 1 0 -0.041390 -1.377738 2.242698 14 6 0 -0.371425 1.468637 0.462372 15 1 0 -0.125448 2.507250 0.387011 16 1 0 -0.945779 0.999424 -0.308897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.066882 0.000000 3 C 1.414556 2.185419 0.000000 4 H 2.143087 3.105541 1.070000 0.000000 5 H 2.174525 2.552676 1.070000 1.852234 0.000000 6 C 1.414556 2.185419 2.376972 2.532806 3.373475 7 H 2.174525 2.552676 3.373475 3.602701 4.306248 8 H 2.143087 3.105541 2.532806 2.217446 3.602701 9 C 3.372656 4.323666 2.950206 2.252133 3.723235 10 H 4.323666 5.318820 3.792908 2.911711 4.531269 11 C 3.026409 3.852478 2.200000 1.742164 2.644997 12 H 2.369046 3.003055 1.766344 1.891627 2.107599 13 H 3.849414 4.635505 2.737898 2.203908 2.866880 14 C 2.950206 3.792908 3.167737 2.801768 4.095853 15 H 3.723235 4.531269 4.095853 3.667477 5.080085 16 H 2.252133 2.911711 2.801768 2.820470 3.667477 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.852234 0.000000 9 C 3.026409 3.849414 2.369046 0.000000 10 H 3.852478 4.635505 3.003055 1.066882 0.000000 11 C 3.308388 4.264617 2.974158 1.414556 2.185419 12 H 2.974158 3.866028 3.005927 2.143087 3.105541 13 H 4.264617 5.264816 3.866028 2.174525 2.552676 14 C 2.200000 2.737898 1.766344 1.414556 2.185419 15 H 2.644997 2.866880 2.107599 2.174525 2.552676 16 H 1.742164 2.203908 1.891627 2.143087 3.105541 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 H 1.070000 1.852234 0.000000 14 C 2.376972 2.532806 3.373475 0.000000 15 H 3.373475 3.602701 4.306248 1.070000 0.000000 16 H 2.532806 2.217446 3.602701 1.070000 1.852234 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.085000 -0.676964 -1.542140 2 1 0 -0.675430 -1.070335 -2.338940 3 6 0 0.371425 -1.468637 -0.462372 4 1 0 0.945779 -0.999424 0.308897 5 1 0 0.125448 -2.507250 -0.387011 6 6 0 0.307645 0.680398 -1.476066 7 1 0 0.041390 1.377738 -2.242698 8 1 0 0.914151 0.997927 -0.653736 9 6 0 0.085000 0.676964 1.542140 10 1 0 0.675430 1.070335 2.338940 11 6 0 -0.307645 -0.680398 1.476066 12 1 0 -0.914151 -0.997927 0.653736 13 1 0 -0.041390 -1.377738 2.242698 14 6 0 -0.371425 1.468637 0.462372 15 1 0 -0.125448 2.507250 0.387011 16 1 0 -0.945779 0.999424 -0.308897 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0354339 3.3078103 2.1534017 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 227.5204654274 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= 6.63D-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) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AG) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.456065468 A.U. after 12 cycles NFock= 12 Conv=0.17D-08 -V/T= 2.0009 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=5786187. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. 24 vectors produced by pass 0 Test12= 4.34D-15 3.70D-09 XBig12= 6.91D-02 1.21D-01. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 4.34D-15 3.70D-09 XBig12= 5.54D-03 3.30D-02. 24 vectors produced by pass 2 Test12= 4.34D-15 3.70D-09 XBig12= 1.09D-04 3.86D-03. 24 vectors produced by pass 3 Test12= 4.34D-15 3.70D-09 XBig12= 1.33D-06 2.82D-04. 24 vectors produced by pass 4 Test12= 4.34D-15 3.70D-09 XBig12= 1.46D-08 2.12D-05. 24 vectors produced by pass 5 Test12= 4.34D-15 3.70D-09 XBig12= 1.12D-10 2.55D-06. 24 vectors produced by pass 6 Test12= 4.34D-15 3.70D-09 XBig12= 1.11D-12 1.92D-07. 3 vectors produced by pass 7 Test12= 4.34D-15 3.70D-09 XBig12= 6.18D-15 1.10D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 171 with 27 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.17665 -11.17663 -11.17567 -11.17557 -11.17308 Alpha occ. eigenvalues -- -11.17308 -1.11281 -1.04272 -0.97267 -0.86444 Alpha occ. eigenvalues -- -0.80912 -0.73689 -0.67581 -0.65034 -0.60765 Alpha occ. eigenvalues -- -0.59169 -0.55988 -0.54245 -0.54070 -0.51435 Alpha occ. eigenvalues -- -0.42050 -0.32837 -0.23203 Alpha virt. eigenvalues -- 0.09854 0.15752 0.28135 0.28220 0.31149 Alpha virt. eigenvalues -- 0.32498 0.33321 0.33721 0.35850 0.36980 Alpha virt. eigenvalues -- 0.39155 0.40141 0.40348 0.49904 0.53361 Alpha virt. eigenvalues -- 0.54111 0.59092 0.85197 0.90049 0.92604 Alpha virt. eigenvalues -- 0.94286 0.98462 1.03245 1.04364 1.05266 Alpha virt. eigenvalues -- 1.06049 1.06299 1.14396 1.15442 1.18504 Alpha virt. eigenvalues -- 1.22161 1.22595 1.30213 1.33344 1.34039 Alpha virt. eigenvalues -- 1.34440 1.34622 1.40916 1.42113 1.42567 Alpha virt. eigenvalues -- 1.46779 1.57813 1.64051 1.66392 1.67689 Alpha virt. eigenvalues -- 1.79919 1.88675 2.01416 2.13734 2.13937 Alpha virt. eigenvalues -- 2.19781 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.317547 0.405512 0.415053 -0.049420 -0.042540 0.413204 2 H 0.405512 0.417637 -0.028466 0.001191 -0.000761 -0.028606 3 C 0.415053 -0.028466 5.549488 0.404286 0.388683 -0.131752 4 H -0.049420 0.001191 0.404286 0.424731 -0.015934 0.001436 5 H -0.042540 -0.000761 0.388683 -0.015934 0.444570 0.002951 6 C 0.413204 -0.028606 -0.131752 0.001436 0.002951 5.550738 7 H -0.042251 -0.000748 0.002921 0.000055 -0.000041 0.388092 8 H -0.048635 0.001171 0.001844 0.000811 0.000048 0.403422 9 C 0.004705 -0.000078 -0.030966 -0.019426 0.000882 -0.023791 10 H -0.000078 0.000000 -0.000064 -0.000101 -0.000003 -0.000100 11 C -0.023791 -0.000100 -0.016858 -0.035444 -0.004804 -0.007466 12 H -0.013730 -0.000102 -0.034394 -0.019530 -0.001201 0.000207 13 H 0.000559 -0.000002 -0.002689 -0.000241 -0.000151 0.000020 14 C -0.030966 -0.000064 -0.012367 0.000547 0.000053 -0.016858 15 H 0.000882 -0.000003 0.000053 -0.000019 0.000000 -0.004804 16 H -0.019426 -0.000101 0.000547 0.000437 -0.000019 -0.035444 7 8 9 10 11 12 1 C -0.042251 -0.048635 0.004705 -0.000078 -0.023791 -0.013730 2 H -0.000748 0.001171 -0.000078 0.000000 -0.000100 -0.000102 3 C 0.002921 0.001844 -0.030966 -0.000064 -0.016858 -0.034394 4 H 0.000055 0.000811 -0.019426 -0.000101 -0.035444 -0.019530 5 H -0.000041 0.000048 0.000882 -0.000003 -0.004804 -0.001201 6 C 0.388092 0.403422 -0.023791 -0.000100 -0.007466 0.000207 7 H 0.438341 -0.015495 0.000559 -0.000002 0.000020 -0.000013 8 H -0.015495 0.422212 -0.013730 -0.000102 0.000207 0.000243 9 C 0.000559 -0.013730 5.317547 0.405512 0.413204 -0.048635 10 H -0.000002 -0.000102 0.405512 0.417637 -0.028606 0.001171 11 C 0.000020 0.000207 0.413204 -0.028606 5.550738 0.403422 12 H -0.000013 0.000243 -0.048635 0.001171 0.403422 0.422212 13 H 0.000000 -0.000013 -0.042251 -0.000748 0.388092 -0.015495 14 C -0.002689 -0.034394 0.415053 -0.028466 -0.131752 0.001844 15 H -0.000151 -0.001201 -0.042540 -0.000761 0.002951 0.000048 16 H -0.000241 -0.019530 -0.049420 0.001191 0.001436 0.000811 13 14 15 16 1 C 0.000559 -0.030966 0.000882 -0.019426 2 H -0.000002 -0.000064 -0.000003 -0.000101 3 C -0.002689 -0.012367 0.000053 0.000547 4 H -0.000241 0.000547 -0.000019 0.000437 5 H -0.000151 0.000053 0.000000 -0.000019 6 C 0.000020 -0.016858 -0.004804 -0.035444 7 H 0.000000 -0.002689 -0.000151 -0.000241 8 H -0.000013 -0.034394 -0.001201 -0.019530 9 C -0.042251 0.415053 -0.042540 -0.049420 10 H -0.000748 -0.028466 -0.000761 0.001191 11 C 0.388092 -0.131752 0.002951 0.001436 12 H -0.015495 0.001844 0.000048 0.000811 13 H 0.438341 0.002921 -0.000041 0.000055 14 C 0.002921 5.549488 0.388683 0.404286 15 H -0.000041 0.388683 0.444570 -0.015934 16 H 0.000055 0.404286 -0.015934 0.424731 Mulliken charges: 1 1 C -0.286625 2 H 0.233522 3 C -0.505319 4 H 0.306619 5 H 0.228268 6 C -0.511249 7 H 0.231643 8 H 0.303140 9 C -0.286625 10 H 0.233522 11 C -0.511249 12 H 0.303140 13 H 0.231643 14 C -0.505319 15 H 0.228268 16 H 0.306619 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.053103 3 C 0.029569 6 C 0.023534 9 C -0.053103 11 C 0.023534 14 C 0.029569 APT charges: 1 1 C -0.609026 2 H 0.626561 3 C -0.856689 4 H 0.281575 5 H 0.568370 6 C -0.893006 7 H 0.602443 8 H 0.279771 9 C -0.609026 10 H 0.626561 11 C -0.893006 12 H 0.279771 13 H 0.602443 14 C -0.856689 15 H 0.568370 16 H 0.281575 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.017535 3 C -0.006744 6 C -0.010792 9 C 0.017535 11 C -0.010792 14 C -0.006744 Electronic spatial extent (au): = 611.8556 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= -43.5419 YY= -36.4364 ZZ= -39.4755 XY= 2.7326 XZ= 5.7390 YZ= -1.9796 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.7239 YY= 3.3815 ZZ= 0.3424 XY= 2.7326 XZ= 5.7390 YZ= -1.9796 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= -82.7027 YYYY= -306.0083 ZZZZ= -422.1646 XXXY= 12.0300 XXXZ= 20.2362 YYYX= 16.5608 YYYZ= -24.1835 ZZZX= 38.8407 ZZZY= -25.8575 XXYY= -75.7160 XXZZ= -94.8917 YYZZ= -120.9130 XXYZ= -7.5400 YYXZ= 11.8141 ZZXY= 8.6574 N-N= 2.275204654274D+02 E-N=-9.926872364259D+02 KE= 2.312403668787D+02 Symmetry AG KE= 1.143806516026D+02 Symmetry AU KE= 1.168597152761D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 34.142 -1.345 80.785 -1.989 3.074 94.004 Calling FoFJK, ICntrl= 100147 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 0.046272423 0.016909841 0.037765389 2 1 -0.004736643 0.000017652 0.000100233 3 6 0.005854315 0.000592194 -0.046781586 4 1 0.037100780 -0.021514391 -0.028286939 5 1 0.002230497 -0.001823083 0.002704018 6 6 0.011747238 -0.039034142 -0.027925851 7 1 -0.002818255 0.005205250 0.003768449 8 1 0.034243582 -0.006172915 -0.033137005 9 6 -0.046272423 -0.016909841 -0.037765389 10 1 0.004736643 -0.000017652 -0.000100233 11 6 -0.011747238 0.039034142 0.027925851 12 1 -0.034243582 0.006172915 0.033137005 13 1 0.002818255 -0.005205250 -0.003768449 14 6 -0.005854315 -0.000592194 0.046781586 15 1 -0.002230497 0.001823083 -0.002704018 16 1 -0.037100780 0.021514391 0.028286939 ------------------------------------------------------------------- Cartesian Forces: Max 0.046781586 RMS 0.023764059 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.040964780 RMS 0.010643348 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.05609 0.00782 0.00910 0.01286 0.01406 Eigenvalues --- 0.01565 0.01633 0.01682 0.02263 0.02343 Eigenvalues --- 0.02739 0.02866 0.03183 0.03546 0.03923 Eigenvalues --- 0.04357 0.05132 0.05532 0.06927 0.08051 Eigenvalues --- 0.08219 0.08511 0.09315 0.10308 0.13157 Eigenvalues --- 0.13404 0.16123 0.20019 0.23666 0.31584 Eigenvalues --- 0.33949 0.34833 0.38649 0.39056 0.40400 Eigenvalues --- 0.40911 0.40952 0.40979 0.40996 0.41372 Eigenvalues --- 0.41890 0.49714 Eigenvectors required to have negative eigenvalues: R8 A16 A32 A25 A15 1 0.26430 0.23236 0.23171 -0.23111 -0.23063 A9 A28 R2 R15 R14 1 -0.22940 -0.22284 0.18771 -0.18563 0.18489 RFO step: Lambda0=3.981553458D-04 Lambda=-6.79259870D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.429 Iteration 1 RMS(Cart)= 0.02334484 RMS(Int)= 0.00036779 Iteration 2 RMS(Cart)= 0.00029214 RMS(Int)= 0.00015581 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00015581 ClnCor: largest displacement from symmetrization is 3.14D-02 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01612 0.00254 0.00000 0.00448 0.00448 2.02060 R2 2.67312 -0.02703 0.00000 -0.02021 -0.02019 2.65293 R3 2.67312 -0.02264 0.00000 -0.03144 -0.03148 2.64165 R4 2.02201 -0.01069 0.00000 -0.01285 -0.01282 2.00919 R5 2.02201 0.00145 0.00000 0.00062 0.00062 2.02262 R6 3.33791 0.03292 0.00000 0.10220 0.12192 3.45982 R7 3.29221 0.03333 0.00000 0.10293 0.12358 3.41579 R8 3.57466 0.01903 0.00000 0.12447 0.13968 3.71434 R9 2.02201 0.00139 0.00000 0.00105 0.00105 2.02305 R10 2.02201 -0.00394 0.00000 -0.00821 -0.00834 2.01367 R11 3.29221 0.04096 0.00000 0.14527 0.12358 3.41579 R12 3.33791 0.04073 0.00000 0.14290 0.12192 3.45982 R13 2.01612 0.00254 0.00000 0.00443 0.00448 2.02060 R14 2.67312 -0.02332 0.00000 -0.01874 -0.03148 2.64165 R15 2.67312 -0.02631 0.00000 -0.03308 -0.02019 2.65293 R16 2.02201 -0.00855 0.00000 -0.01221 -0.00834 2.01367 R17 2.02201 0.00139 0.00000 0.00082 0.00105 2.02305 R18 2.02201 0.00145 0.00000 0.00083 0.00062 2.02262 R19 2.02201 -0.00612 0.00000 -0.00945 -0.01282 2.00919 A1 2.14397 -0.00801 0.00000 -0.01792 -0.01798 2.12599 A2 2.14397 -0.00821 0.00000 -0.01527 -0.01533 2.12864 A3 1.99524 0.01621 0.00000 0.03319 0.03325 2.02849 A4 2.06916 -0.00692 0.00000 -0.00509 -0.00479 2.06437 A5 2.12097 0.00882 0.00000 0.01294 0.01284 2.13380 A6 1.66930 0.00066 0.00000 -0.00283 -0.00308 1.66622 A7 2.09241 -0.00192 0.00000 -0.00734 -0.00764 2.08478 A8 1.61767 -0.00021 0.00000 -0.00913 -0.00779 1.60988 A9 1.74875 0.00348 0.00000 -0.02169 -0.01988 1.72888 A10 2.12097 0.00716 0.00000 0.01214 0.01213 2.13310 A11 2.06916 -0.00510 0.00000 -0.00579 -0.00575 2.06341 A12 1.57810 0.00224 0.00000 0.00461 0.00583 1.58394 A13 2.09241 -0.00209 0.00000 -0.00651 -0.00655 2.08586 A14 1.75345 -0.00583 0.00000 -0.02197 -0.02425 1.72919 A15 1.40868 0.00334 0.00000 0.02032 0.02164 1.43032 A16 1.72354 -0.00358 0.00000 -0.01816 -0.02031 1.70323 A17 2.14397 -0.00819 0.00000 -0.01829 -0.01533 2.12864 A18 2.14397 -0.00799 0.00000 -0.01341 -0.01798 2.12599 A19 1.99524 0.01618 0.00000 0.03170 0.03325 2.02849 A20 1.57810 0.00558 0.00000 0.01280 0.00583 1.58394 A21 1.75345 -0.00552 0.00000 -0.03009 -0.02425 1.72919 A22 2.06916 -0.00496 0.00000 -0.00172 -0.00575 2.06341 A23 2.12097 0.00788 0.00000 0.01191 0.01213 2.13310 A24 2.09241 -0.00287 0.00000 -0.01047 -0.00655 2.08586 A25 1.72354 0.00273 0.00000 -0.02123 -0.02031 1.70323 A26 1.66930 -0.00259 0.00000 -0.00867 -0.00308 1.66622 A27 1.61767 -0.00056 0.00000 -0.00488 -0.00779 1.60988 A28 1.38814 0.00381 0.00000 0.02125 0.02296 1.41109 A29 2.12097 0.00819 0.00000 0.01426 0.01284 2.13380 A30 2.06916 -0.00754 0.00000 -0.01026 -0.00479 2.06437 A31 2.09241 -0.00059 0.00000 -0.00364 -0.00764 2.08478 A32 1.74875 -0.00289 0.00000 -0.01932 -0.01988 1.72888 D1 -3.12378 0.00166 0.00000 -0.00800 -0.00786 -3.13164 D2 -0.02073 0.00106 0.00000 0.00739 0.00744 -0.01330 D3 -1.70763 -0.00061 0.00000 0.01777 0.01651 -1.69112 D4 0.01781 -0.00180 0.00000 -0.01910 -0.01894 -0.00113 D5 3.12086 -0.00240 0.00000 -0.00371 -0.00365 3.11721 D6 1.43396 -0.00407 0.00000 0.00668 0.00543 1.43938 D7 -0.02073 -0.00044 0.00000 -0.00006 -0.00008 -0.02081 D8 -3.12378 0.00065 0.00000 0.00491 0.00491 -3.11888 D9 1.76938 -0.00488 0.00000 -0.02138 -0.02340 1.74598 D10 3.12086 0.00302 0.00000 0.01103 0.01102 3.13188 D11 0.01781 0.00410 0.00000 0.01601 0.01601 0.03382 D12 -1.37221 -0.00142 0.00000 -0.01028 -0.01230 -1.38451 D13 1.67759 -0.00393 0.00000 -0.00831 -0.00805 1.66955 D14 -1.42611 -0.00359 0.00000 -0.02390 -0.02336 -1.44947 D15 -2.21220 0.01270 0.00000 0.02958 0.02753 -2.18467 D16 1.94089 0.00374 0.00000 0.01815 0.01601 1.95690 D17 -2.22918 0.01146 0.00000 0.03173 0.03235 -2.19683 D18 1.92102 0.00283 0.00000 0.02044 0.02167 1.94270 D19 -1.58287 -0.00256 0.00000 -0.00213 -0.00220 -1.58506 D20 1.59662 -0.00171 0.00000 0.00233 0.00222 1.59884 D21 -0.09274 0.00297 0.00000 0.01577 0.01759 -0.07515 D22 2.22918 -0.00846 0.00000 -0.02746 -0.03235 2.19683 D23 -1.92102 -0.00135 0.00000 -0.01674 -0.02167 -1.94270 D24 0.15412 -0.00259 0.00000 -0.01907 -0.02398 0.13014 D25 2.21220 -0.00975 0.00000 -0.02736 -0.02753 2.18467 D26 -1.94089 -0.00185 0.00000 -0.01467 -0.01601 -1.95690 D27 0.15190 -0.00254 0.00000 -0.01858 -0.02354 0.12836 D28 -1.76938 0.00279 0.00000 0.03047 0.02340 -1.74598 D29 3.12378 0.00241 0.00000 -0.00419 -0.00491 3.11888 D30 0.02073 0.00093 0.00000 0.00469 0.00008 0.02081 D31 1.37221 -0.00064 0.00000 0.01806 0.01230 1.38451 D32 -0.01781 -0.00103 0.00000 -0.01661 -0.01601 -0.03382 D33 -3.12086 -0.00251 0.00000 -0.00773 -0.01102 -3.13188 D34 1.70763 -0.00146 0.00000 -0.01075 -0.01651 1.69112 D35 0.02073 -0.00056 0.00000 -0.00195 -0.00744 0.01330 D36 3.12378 0.00137 0.00000 0.00865 0.00786 3.13164 D37 -1.43396 0.00198 0.00000 0.00167 -0.00543 -1.43938 D38 -3.12086 0.00288 0.00000 0.01047 0.00365 -3.11721 D39 -0.01781 0.00481 0.00000 0.02106 0.01894 0.00113 D40 1.58287 0.00116 0.00000 0.00986 0.00220 1.58506 D41 -1.59662 0.00286 0.00000 0.00164 -0.00222 -1.59884 D42 -0.09346 0.00290 0.00000 0.01596 0.01764 -0.07582 D43 -1.67759 0.00249 0.00000 0.01261 0.00805 -1.66955 D44 1.42611 0.00460 0.00000 0.02344 0.02336 1.44947 Item Value Threshold Converged? Maximum Force 0.040965 0.000450 NO RMS Force 0.010643 0.000300 NO Maximum Displacement 0.065581 0.001800 NO RMS Displacement 0.022986 0.001200 NO Predicted change in Energy=-2.596675D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.062733 -0.672937 -1.531883 2 1 0 -0.670827 -1.063163 -2.320075 3 6 0 0.382152 -1.479080 -0.472133 4 1 0 0.976661 -1.030621 0.286728 5 1 0 0.125508 -2.515383 -0.395929 6 6 0 0.322780 0.670111 -1.490368 7 1 0 0.044489 1.367638 -2.253321 8 1 0 0.946979 0.990684 -0.688440 9 6 0 0.062733 0.672937 1.531883 10 1 0 0.670827 1.063163 2.320075 11 6 0 -0.322780 -0.670111 1.490368 12 1 0 -0.946979 -0.990684 0.688440 13 1 0 -0.044489 -1.367638 2.253321 14 6 0 -0.382152 1.479080 0.472133 15 1 0 -0.125508 2.515383 0.395929 16 1 0 -0.976661 1.030621 -0.286728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.069253 0.000000 3 C 1.403873 2.167174 0.000000 4 H 2.125000 3.083942 1.063215 0.000000 5 H 2.172655 2.538785 1.070326 1.842553 0.000000 6 C 1.397899 2.163310 2.378939 2.545215 3.374031 7 H 2.167006 2.534744 3.374974 3.615582 4.305150 8 H 2.120978 3.081853 2.542744 2.244438 3.612877 9 C 3.348699 4.288326 2.957919 2.299518 3.726364 10 H 4.288326 5.277528 3.787184 2.934615 4.525489 11 C 3.033420 3.846441 2.236687 1.807558 2.676585 12 H 2.410951 3.022032 1.830860 1.965543 2.156570 13 H 3.848468 4.626117 2.760895 2.241387 2.892187 14 C 2.957919 3.787184 3.197891 2.859955 4.119100 15 H 3.726364 4.525489 4.119100 3.714949 5.098888 16 H 2.299518 2.934615 2.859955 2.897074 3.714949 6 7 8 9 10 6 C 0.000000 7 H 1.070554 0.000000 8 H 1.065589 1.845382 0.000000 9 C 3.033420 3.848468 2.410951 0.000000 10 H 3.846441 4.626117 3.022032 1.069253 0.000000 11 C 3.331326 4.278144 3.019558 1.397899 2.163310 12 H 3.019558 3.898544 3.067359 2.120978 3.081853 13 H 4.278144 5.272520 3.898544 2.167006 2.534744 14 C 2.236687 2.760895 1.830860 1.403873 2.167174 15 H 2.676585 2.892187 2.156570 2.172655 2.538785 16 H 1.807558 2.241387 1.965543 2.125000 3.083942 11 12 13 14 15 11 C 0.000000 12 H 1.065589 0.000000 13 H 1.070554 1.845382 0.000000 14 C 2.378939 2.542744 3.374974 0.000000 15 H 3.374031 3.612877 4.305150 1.070326 0.000000 16 H 2.545215 2.244438 3.615582 1.063215 1.842553 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.062733 -0.672937 -1.531883 2 1 0 -0.670827 -1.063163 -2.320075 3 6 0 0.382152 -1.479080 -0.472133 4 1 0 0.976661 -1.030621 0.286728 5 1 0 0.125508 -2.515383 -0.395929 6 6 0 0.322780 0.670111 -1.490368 7 1 0 0.044489 1.367638 -2.253321 8 1 0 0.946979 0.990684 -0.688440 9 6 0 0.062733 0.672937 1.531883 10 1 0 0.670827 1.063163 2.320075 11 6 0 -0.322780 -0.670111 1.490368 12 1 0 -0.946979 -0.990684 0.688440 13 1 0 -0.044489 -1.367638 2.253321 14 6 0 -0.382152 1.479080 0.472133 15 1 0 -0.125508 2.515383 0.395929 16 1 0 -0.976661 1.030621 -0.286728 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0134525 3.2821832 2.1422937 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 227.2336444942 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= 6.30D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jc6613\Desktop\Year 3 Labs\1C\ts_chair_berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000849 0.003155 -0.000226 Ang= 0.38 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (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) = -231.482076133 A.U. after 11 cycles NFock= 11 Conv=0.34D-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 0.033623536 0.006302219 0.025141787 2 1 -0.004037370 0.000241882 0.000549941 3 6 0.004376484 0.001427105 -0.034825464 4 1 0.035039946 -0.018145148 -0.021566654 5 1 0.001643112 -0.001282294 0.001233885 6 6 0.011444883 -0.025953405 -0.018251153 7 1 -0.002396559 0.003535336 0.002998947 8 1 0.031460859 -0.003568170 -0.027672329 9 6 -0.033623536 -0.006302219 -0.025141787 10 1 0.004037370 -0.000241882 -0.000549941 11 6 -0.011444883 0.025953405 0.018251153 12 1 -0.031460859 0.003568170 0.027672329 13 1 0.002396559 -0.003535336 -0.002998947 14 6 -0.004376484 -0.001427105 0.034825464 15 1 -0.001643112 0.001282294 -0.001233885 16 1 -0.035039946 0.018145148 0.021566654 ------------------------------------------------------------------- Cartesian Forces: Max 0.035039946 RMS 0.018273667 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033995159 RMS 0.008199167 Search for a saddle point. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.05605 0.00778 0.00855 0.01286 0.01403 Eigenvalues --- 0.01565 0.01627 0.01682 0.02261 0.02343 Eigenvalues --- 0.02738 0.02860 0.03175 0.03521 0.03917 Eigenvalues --- 0.04356 0.05128 0.05529 0.06916 0.07946 Eigenvalues --- 0.08217 0.08493 0.09294 0.10305 0.13155 Eigenvalues --- 0.13404 0.16120 0.20026 0.23666 0.31573 Eigenvalues --- 0.33937 0.34830 0.38645 0.39055 0.40400 Eigenvalues --- 0.40911 0.40952 0.40980 0.40997 0.41372 Eigenvalues --- 0.41890 0.49733 Eigenvectors required to have negative eigenvalues: R8 A16 A32 A15 A25 1 0.26090 0.23024 0.22993 -0.22958 -0.22843 A9 A28 R2 R15 R14 1 -0.22690 -0.22223 0.19020 -0.18784 0.18708 RFO step: Lambda0=2.932771438D-04 Lambda=-5.35509722D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.424 Iteration 1 RMS(Cart)= 0.02322699 RMS(Int)= 0.00038626 Iteration 2 RMS(Cart)= 0.00033333 RMS(Int)= 0.00016652 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00016652 ClnCor: largest displacement from symmetrization is 3.01D-02 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02060 0.00180 0.00000 0.00346 0.00346 2.02406 R2 2.65293 -0.01964 0.00000 -0.01439 -0.01439 2.63855 R3 2.64165 -0.01104 0.00000 -0.01853 -0.01856 2.62309 R4 2.00919 -0.00678 0.00000 -0.00884 -0.00879 2.00040 R5 2.02262 0.00094 0.00000 0.00042 0.00042 2.02304 R6 3.45982 0.02618 0.00000 0.09669 0.11733 3.57715 R7 3.41579 0.02657 0.00000 0.09779 0.11770 3.53349 R8 3.71434 0.01819 0.00000 0.14135 0.15855 3.87289 R9 2.02305 0.00079 0.00000 0.00064 0.00064 2.02369 R10 2.01367 -0.00203 0.00000 -0.00707 -0.00718 2.00649 R11 3.41579 0.03400 0.00000 0.14035 0.11770 3.53349 R12 3.45982 0.03370 0.00000 0.13749 0.11733 3.57715 R13 2.02060 0.00180 0.00000 0.00341 0.00346 2.02406 R14 2.64165 -0.01163 0.00000 -0.00770 -0.01856 2.62309 R15 2.65293 -0.01902 0.00000 -0.02539 -0.01439 2.63855 R16 2.01367 -0.00637 0.00000 -0.01045 -0.00718 2.00649 R17 2.02305 0.00079 0.00000 0.00048 0.00064 2.02369 R18 2.02262 0.00094 0.00000 0.00056 0.00042 2.02304 R19 2.00919 -0.00255 0.00000 -0.00603 -0.00879 2.00040 A1 2.12599 -0.00564 0.00000 -0.01387 -0.01395 2.11204 A2 2.12864 -0.00583 0.00000 -0.01234 -0.01242 2.11622 A3 2.02849 0.01144 0.00000 0.02610 0.02621 2.05470 A4 2.06437 -0.00448 0.00000 -0.00004 0.00029 2.06466 A5 2.13380 0.00614 0.00000 0.00765 0.00752 2.14132 A6 1.66622 0.00033 0.00000 -0.00509 -0.00625 1.65997 A7 2.08478 -0.00166 0.00000 -0.00720 -0.00758 2.07720 A8 1.60988 -0.00036 0.00000 -0.01096 -0.00934 1.60054 A9 1.72888 0.00126 0.00000 -0.03283 -0.03189 1.69698 A10 2.13310 0.00472 0.00000 0.00702 0.00694 2.14004 A11 2.06341 -0.00283 0.00000 -0.00117 -0.00118 2.06224 A12 1.58394 0.00152 0.00000 0.00141 0.00353 1.58747 A13 2.08586 -0.00194 0.00000 -0.00628 -0.00625 2.07961 A14 1.72919 -0.00519 0.00000 -0.02414 -0.02657 1.70263 A15 1.43032 0.00444 0.00000 0.03308 0.03363 1.46394 A16 1.70323 -0.00424 0.00000 -0.03034 -0.03165 1.67158 A17 2.12864 -0.00582 0.00000 -0.01513 -0.01242 2.11622 A18 2.12599 -0.00562 0.00000 -0.00972 -0.01395 2.11204 A19 2.02849 0.01141 0.00000 0.02473 0.02621 2.05470 A20 1.58394 0.00451 0.00000 0.01072 0.00353 1.58747 A21 1.72919 -0.00503 0.00000 -0.03233 -0.02657 1.70263 A22 2.06341 -0.00251 0.00000 0.00310 -0.00118 2.06224 A23 2.13310 0.00535 0.00000 0.00673 0.00694 2.14004 A24 2.08586 -0.00280 0.00000 -0.01035 -0.00625 2.07961 A25 1.70323 0.00125 0.00000 -0.03105 -0.03165 1.67158 A26 1.66622 -0.00262 0.00000 -0.01235 -0.00625 1.65997 A27 1.60988 -0.00054 0.00000 -0.00628 -0.00934 1.60054 A28 1.41109 0.00460 0.00000 0.03370 0.03371 1.44480 A29 2.13380 0.00558 0.00000 0.00895 0.00752 2.14132 A30 2.06437 -0.00517 0.00000 -0.00529 0.00029 2.06466 A31 2.08478 -0.00037 0.00000 -0.00330 -0.00758 2.07720 A32 1.72888 -0.00430 0.00000 -0.03293 -0.03189 1.69698 D1 -3.13164 0.00087 0.00000 -0.01242 -0.01232 3.13922 D2 -0.01330 0.00093 0.00000 0.00855 0.00862 -0.00467 D3 -1.69112 0.00014 0.00000 0.02365 0.02267 -1.66846 D4 -0.00113 -0.00195 0.00000 -0.02382 -0.02364 -0.02478 D5 3.11721 -0.00189 0.00000 -0.00285 -0.00270 3.11451 D6 1.43938 -0.00268 0.00000 0.01226 0.01135 1.45073 D7 -0.02081 -0.00042 0.00000 -0.00186 -0.00189 -0.02270 D8 -3.11888 0.00110 0.00000 0.00975 0.00982 -3.10905 D9 1.74598 -0.00496 0.00000 -0.02870 -0.03035 1.71563 D10 3.13188 0.00240 0.00000 0.00956 0.00947 3.14136 D11 0.03382 0.00392 0.00000 0.02118 0.02119 0.05500 D12 -1.38451 -0.00214 0.00000 -0.01728 -0.01899 -1.40350 D13 1.66955 -0.00341 0.00000 -0.00749 -0.00708 1.66247 D14 -1.44947 -0.00357 0.00000 -0.02805 -0.02744 -1.47691 D15 -2.18467 0.01013 0.00000 0.02790 0.02460 -2.16007 D16 1.95690 0.00394 0.00000 0.02223 0.01888 1.97577 D17 -2.19683 0.00882 0.00000 0.03051 0.03035 -2.16648 D18 1.94270 0.00307 0.00000 0.02535 0.02563 1.96833 D19 -1.58506 -0.00230 0.00000 -0.00458 -0.00476 -1.58983 D20 1.59884 -0.00099 0.00000 0.00637 0.00620 1.60504 D21 -0.07515 0.00236 0.00000 0.01531 0.01772 -0.05743 D22 2.19683 -0.00605 0.00000 -0.02462 -0.03035 2.16648 D23 -1.94270 -0.00156 0.00000 -0.02005 -0.02563 -1.96833 D24 0.13014 -0.00268 0.00000 -0.02118 -0.02701 0.10313 D25 2.18467 -0.00740 0.00000 -0.02361 -0.02460 2.16007 D26 -1.95690 -0.00212 0.00000 -0.01678 -0.01888 -1.97577 D27 0.12836 -0.00262 0.00000 -0.02066 -0.02657 0.10180 D28 -1.74598 0.00324 0.00000 0.03645 0.03035 -1.71563 D29 3.11888 0.00161 0.00000 -0.00831 -0.00982 3.10905 D30 0.02081 0.00090 0.00000 0.00582 0.00189 0.02270 D31 1.38451 0.00043 0.00000 0.02378 0.01899 1.40350 D32 -0.03382 -0.00119 0.00000 -0.02097 -0.02119 -0.05500 D33 -3.13188 -0.00191 0.00000 -0.00684 -0.00947 -3.14136 D34 1.69112 -0.00186 0.00000 -0.01783 -0.02267 1.66846 D35 0.01330 -0.00045 0.00000 -0.00383 -0.00862 0.00467 D36 3.13164 0.00184 0.00000 0.01377 0.01232 -3.13922 D37 -1.43938 0.00094 0.00000 -0.00515 -0.01135 -1.45073 D38 -3.11721 0.00236 0.00000 0.00885 0.00270 -3.11451 D39 0.00113 0.00464 0.00000 0.02645 0.02364 0.02478 D40 1.58506 0.00108 0.00000 0.01105 0.00476 1.58983 D41 -1.59884 0.00198 0.00000 -0.00226 -0.00620 -1.60504 D42 -0.07582 0.00238 0.00000 0.01564 0.01792 -0.05790 D43 -1.66955 0.00215 0.00000 0.01098 0.00708 -1.66247 D44 1.44947 0.00446 0.00000 0.02824 0.02744 1.47691 Item Value Threshold Converged? Maximum Force 0.033995 0.000450 NO RMS Force 0.008199 0.000300 NO Maximum Displacement 0.072371 0.001800 NO RMS Displacement 0.022842 0.001200 NO Predicted change in Energy=-2.038893D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.043778 -0.670175 -1.520062 2 1 0 -0.670134 -1.055653 -2.298719 3 6 0 0.393058 -1.488773 -0.476694 4 1 0 1.012511 -1.063629 0.269021 5 1 0 0.125230 -2.522577 -0.401924 6 6 0 0.338979 0.663905 -1.497845 7 1 0 0.048775 1.360390 -2.257779 8 1 0 0.985276 0.986856 -0.719771 9 6 0 0.043778 0.670175 1.520062 10 1 0 0.670134 1.055653 2.298719 11 6 0 -0.338979 -0.663905 1.497845 12 1 0 -0.985276 -0.986856 0.719771 13 1 0 -0.048775 -1.360390 2.257779 14 6 0 -0.393058 1.488773 0.476694 15 1 0 -0.125230 2.522577 0.401924 16 1 0 -1.012511 1.063629 -0.269021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071084 0.000000 3 C 1.396260 2.153542 0.000000 4 H 2.114561 3.069958 1.058565 0.000000 5 H 2.170296 2.526321 1.070548 1.834656 0.000000 6 C 1.388080 2.148624 2.383211 2.561217 3.376447 7 H 2.162403 2.521065 3.377650 3.631717 4.304355 8 H 2.108356 3.066805 2.557057 2.276607 3.627233 9 C 3.323636 4.251027 2.961433 2.347259 3.727510 10 H 4.251027 5.233580 3.775419 2.954361 4.515984 11 C 3.032316 3.831060 2.261656 1.869843 2.698013 12 H 2.450215 3.035676 1.892949 2.049444 2.202240 13 H 3.840377 4.608754 2.772912 2.273665 2.907744 14 C 2.961433 3.775419 3.223772 2.921217 4.139023 15 H 3.727510 4.515984 4.139023 3.764703 5.114927 16 H 2.347259 2.954361 2.921217 2.985872 3.764703 6 7 8 9 10 6 C 0.000000 7 H 1.070891 0.000000 8 H 1.061789 1.839029 0.000000 9 C 3.032316 3.840377 2.450215 0.000000 10 H 3.831060 4.608754 3.035676 1.071084 0.000000 11 C 3.346171 4.284020 3.065368 1.388080 2.148624 12 H 3.065368 3.929965 3.138613 2.108356 3.066805 13 H 4.284020 5.272799 3.929965 2.162403 2.521065 14 C 2.261656 2.772912 1.892949 1.396260 2.153542 15 H 2.698013 2.907744 2.202240 2.170296 2.526321 16 H 1.869843 2.273665 2.049444 2.114561 3.069958 11 12 13 14 15 11 C 0.000000 12 H 1.061789 0.000000 13 H 1.070891 1.839029 0.000000 14 C 2.383211 2.557057 3.377650 0.000000 15 H 3.376447 3.627233 4.304355 1.070548 0.000000 16 H 2.561217 2.276607 3.631717 1.058565 1.834656 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.043778 -0.670175 -1.520062 2 1 0 -0.670134 -1.055653 -2.298719 3 6 0 0.393058 -1.488773 -0.476694 4 1 0 1.012511 -1.063629 0.269021 5 1 0 0.125230 -2.522577 -0.401924 6 6 0 0.338979 0.663905 -1.497845 7 1 0 0.048775 1.360390 -2.257779 8 1 0 0.985276 0.986856 -0.719771 9 6 0 0.043778 0.670175 1.520062 10 1 0 0.670134 1.055653 2.298719 11 6 0 -0.338979 -0.663905 1.497845 12 1 0 -0.985276 -0.986856 0.719771 13 1 0 -0.048775 -1.360390 2.257779 14 6 0 -0.393058 1.488773 0.476694 15 1 0 -0.125230 2.522577 0.401924 16 1 0 -1.012511 1.063629 -0.269021 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9771755 3.2713803 2.1367810 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 226.9262966130 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= 6.13D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jc6613\Desktop\Year 3 Labs\1C\ts_chair_berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000763 0.003226 -0.000052 Ang= 0.38 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (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) = -231.502600792 A.U. after 11 cycles NFock= 11 Conv=0.25D-08 -V/T= 2.0007 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 0.024542553 -0.000068075 0.016286889 2 1 -0.003530870 0.000434057 0.000885065 3 6 0.003062337 0.002271812 -0.025054007 4 1 0.033083010 -0.015300433 -0.016631462 5 1 0.001194547 -0.000948114 0.000150727 6 6 0.010255881 -0.017065179 -0.010851391 7 1 -0.001987188 0.002301545 0.002269263 8 1 0.029356480 -0.001752574 -0.023031604 9 6 -0.024542553 0.000068075 -0.016286889 10 1 0.003530870 -0.000434057 -0.000885065 11 6 -0.010255881 0.017065179 0.010851391 12 1 -0.029356480 0.001752574 0.023031604 13 1 0.001987188 -0.002301545 -0.002269263 14 6 -0.003062337 -0.002271812 0.025054007 15 1 -0.001194547 0.000948114 -0.000150727 16 1 -0.033083010 0.015300433 0.016631462 ------------------------------------------------------------------- Cartesian Forces: Max 0.033083010 RMS 0.014512508 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028259526 RMS 0.006531589 Search for a saddle point. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.05598 0.00686 0.00795 0.01285 0.01399 Eigenvalues --- 0.01565 0.01621 0.01686 0.02257 0.02342 Eigenvalues --- 0.02732 0.02852 0.03157 0.03469 0.03904 Eigenvalues --- 0.04354 0.05116 0.05521 0.06904 0.07839 Eigenvalues --- 0.08212 0.08474 0.09270 0.10297 0.13151 Eigenvalues --- 0.13400 0.16109 0.20011 0.23662 0.31524 Eigenvalues --- 0.33890 0.34810 0.38548 0.39050 0.40397 Eigenvalues --- 0.40911 0.40951 0.40979 0.40996 0.41371 Eigenvalues --- 0.41888 0.49688 Eigenvectors required to have negative eigenvalues: R8 A15 A16 A32 A25 1 -0.25499 0.22895 -0.22848 -0.22835 0.22552 A9 A28 R2 R15 R14 1 0.22405 0.22173 -0.19243 0.18991 -0.18895 RFO step: Lambda0=2.274430179D-04 Lambda=-4.51031345D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.408 Iteration 1 RMS(Cart)= 0.02360444 RMS(Int)= 0.00044472 Iteration 2 RMS(Cart)= 0.00044510 RMS(Int)= 0.00018823 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00018823 ClnCor: largest displacement from symmetrization is 2.97D-02 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02406 0.00127 0.00000 0.00260 0.00260 2.02666 R2 2.63855 -0.01436 0.00000 -0.00893 -0.00894 2.62961 R3 2.62309 -0.00406 0.00000 -0.00982 -0.00984 2.61325 R4 2.00040 -0.00412 0.00000 -0.00546 -0.00538 1.99501 R5 2.02304 0.00063 0.00000 0.00031 0.00031 2.02335 R6 3.57715 0.02062 0.00000 0.08866 0.10937 3.68652 R7 3.53349 0.02107 0.00000 0.09014 0.10958 3.64307 R8 3.87289 0.01736 0.00000 0.15478 0.17266 4.04555 R9 2.02369 0.00043 0.00000 0.00038 0.00038 2.02407 R10 2.00649 -0.00044 0.00000 -0.00498 -0.00508 2.00141 R11 3.53349 0.02826 0.00000 0.13234 0.10958 3.64307 R12 3.57715 0.02786 0.00000 0.12897 0.10937 3.68652 R13 2.02406 0.00127 0.00000 0.00255 0.00260 2.02666 R14 2.62309 -0.00457 0.00000 -0.00014 -0.00984 2.61325 R15 2.63855 -0.01382 0.00000 -0.01874 -0.00894 2.62961 R16 2.00649 -0.00462 0.00000 -0.00806 -0.00508 2.00141 R17 2.02369 0.00043 0.00000 0.00027 0.00038 2.02407 R18 2.02304 0.00063 0.00000 0.00041 0.00031 2.02335 R19 2.00040 -0.00008 0.00000 -0.00290 -0.00538 1.99501 A1 2.11204 -0.00391 0.00000 -0.01052 -0.01062 2.10142 A2 2.11622 -0.00412 0.00000 -0.00966 -0.00975 2.10647 A3 2.05470 0.00799 0.00000 0.01995 0.02009 2.07479 A4 2.06466 -0.00277 0.00000 0.00345 0.00377 2.06843 A5 2.14132 0.00416 0.00000 0.00330 0.00312 2.14444 A6 1.65997 0.00002 0.00000 -0.00762 -0.00926 1.65071 A7 2.07720 -0.00139 0.00000 -0.00670 -0.00714 2.07006 A8 1.60054 -0.00054 0.00000 -0.01266 -0.01094 1.58960 A9 1.69698 -0.00056 0.00000 -0.04364 -0.04316 1.65382 A10 2.14004 0.00293 0.00000 0.00294 0.00278 2.14282 A11 2.06224 -0.00132 0.00000 0.00204 0.00198 2.06421 A12 1.58747 0.00090 0.00000 -0.00195 0.00061 1.58808 A13 2.07961 -0.00170 0.00000 -0.00583 -0.00576 2.07385 A14 1.70263 -0.00462 0.00000 -0.02495 -0.02747 1.67516 A15 1.46394 0.00529 0.00000 0.04420 0.04433 1.50827 A16 1.67158 -0.00491 0.00000 -0.04151 -0.04237 1.62921 A17 2.11622 -0.00413 0.00000 -0.01229 -0.00975 2.10647 A18 2.11204 -0.00387 0.00000 -0.00666 -0.01062 2.10142 A19 2.05470 0.00795 0.00000 0.01869 0.02009 2.07479 A20 1.58747 0.00360 0.00000 0.00789 0.00061 1.58808 A21 1.70263 -0.00459 0.00000 -0.03324 -0.02747 1.67516 A22 2.06224 -0.00087 0.00000 0.00628 0.00198 2.06421 A23 2.14004 0.00347 0.00000 0.00260 0.00278 2.14282 A24 2.07961 -0.00260 0.00000 -0.00982 -0.00576 2.07385 A25 1.67158 -0.00017 0.00000 -0.04119 -0.04237 1.62921 A26 1.65997 -0.00266 0.00000 -0.01564 -0.00926 1.65071 A27 1.60054 -0.00058 0.00000 -0.00762 -0.01094 1.58960 A28 1.44480 0.00533 0.00000 0.04484 0.04404 1.48885 A29 2.14132 0.00367 0.00000 0.00458 0.00312 2.14444 A30 2.06466 -0.00350 0.00000 -0.00166 0.00377 2.06843 A31 2.07720 -0.00017 0.00000 -0.00287 -0.00714 2.07006 A32 1.69698 -0.00536 0.00000 -0.04488 -0.04316 1.65382 D1 3.13922 0.00017 0.00000 -0.01663 -0.01658 3.12265 D2 -0.00467 0.00087 0.00000 0.00992 0.01002 0.00535 D3 -1.66846 0.00088 0.00000 0.02956 0.02874 -1.63972 D4 -0.02478 -0.00213 0.00000 -0.02822 -0.02804 -0.05282 D5 3.11451 -0.00143 0.00000 -0.00167 -0.00145 3.11307 D6 1.45073 -0.00142 0.00000 0.01797 0.01728 1.46801 D7 -0.02270 -0.00046 0.00000 -0.00416 -0.00421 -0.02691 D8 -3.10905 0.00152 0.00000 0.01418 0.01431 -3.09474 D9 1.71563 -0.00502 0.00000 -0.03485 -0.03628 1.67935 D10 3.14136 0.00184 0.00000 0.00747 0.00730 -3.13453 D11 0.05500 0.00382 0.00000 0.02581 0.02582 0.08083 D12 -1.40350 -0.00272 0.00000 -0.02323 -0.02477 -1.42827 D13 1.66247 -0.00280 0.00000 -0.00485 -0.00428 1.65819 D14 -1.47691 -0.00348 0.00000 -0.03041 -0.02974 -1.50665 D15 -2.16007 0.00809 0.00000 0.02521 0.02129 -2.13878 D16 1.97577 0.00396 0.00000 0.02419 0.02021 1.99598 D17 -2.16648 0.00672 0.00000 0.02775 0.02719 -2.13929 D18 1.96833 0.00308 0.00000 0.02731 0.02697 1.99530 D19 -1.58983 -0.00216 0.00000 -0.00724 -0.00754 -1.59737 D20 1.60504 -0.00040 0.00000 0.01017 0.00996 1.61500 D21 -0.05743 0.00188 0.00000 0.01413 0.01685 -0.04058 D22 2.16648 -0.00423 0.00000 -0.02114 -0.02719 2.13929 D23 -1.96833 -0.00160 0.00000 -0.02114 -0.02697 -1.99530 D24 0.10313 -0.00260 0.00000 -0.02170 -0.02796 0.07517 D25 2.16007 -0.00563 0.00000 -0.01987 -0.02129 2.13878 D26 -1.97577 -0.00225 0.00000 -0.01767 -0.02021 -1.99598 D27 0.10180 -0.00254 0.00000 -0.02122 -0.02754 0.07426 D28 -1.71563 0.00361 0.00000 0.04179 0.03628 -1.67935 D29 3.10905 0.00086 0.00000 -0.01263 -0.01431 3.09474 D30 0.02270 0.00091 0.00000 0.00758 0.00421 0.02691 D31 1.40350 0.00132 0.00000 0.02899 0.02477 1.42827 D32 -0.05500 -0.00143 0.00000 -0.02543 -0.02582 -0.08083 D33 -3.14136 -0.00138 0.00000 -0.00522 -0.00730 3.13453 D34 1.66846 -0.00230 0.00000 -0.02446 -0.02874 1.63972 D35 0.00467 -0.00041 0.00000 -0.00581 -0.01002 -0.00535 D36 -3.13922 0.00221 0.00000 0.01811 0.01658 -3.12265 D37 -1.45073 -0.00001 0.00000 -0.01161 -0.01728 -1.46801 D38 -3.11451 0.00188 0.00000 0.00704 0.00145 -3.11307 D39 0.02478 0.00449 0.00000 0.03096 0.02804 0.05282 D40 1.58983 0.00113 0.00000 0.01322 0.00754 1.59737 D41 -1.60504 0.00128 0.00000 -0.00589 -0.00996 -1.61500 D42 -0.05790 0.00193 0.00000 0.01444 0.01707 -0.04084 D43 -1.66247 0.00174 0.00000 0.00814 0.00428 -1.65819 D44 1.47691 0.00426 0.00000 0.03117 0.02974 1.50665 Item Value Threshold Converged? Maximum Force 0.028260 0.000450 NO RMS Force 0.006532 0.000300 NO Maximum Displacement 0.080857 0.001800 NO RMS Displacement 0.023283 0.001200 NO Predicted change in Energy=-1.682509D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.028079 -0.667012 -1.505287 2 1 0 -0.673354 -1.046546 -2.273238 3 6 0 0.404040 -1.496516 -0.474970 4 1 0 1.052602 -1.096486 0.255701 5 1 0 0.124826 -2.527692 -0.403271 6 6 0 0.355534 0.661573 -1.498496 7 1 0 0.054046 1.356010 -2.256193 8 1 0 1.028064 0.985678 -0.747258 9 6 0 0.028079 0.667012 1.505287 10 1 0 0.673354 1.046546 2.273238 11 6 0 -0.355534 -0.661573 1.498496 12 1 0 -1.028064 -0.985678 0.747258 13 1 0 -0.054046 -1.356010 2.256193 14 6 0 -0.404040 1.496516 0.474970 15 1 0 -0.124826 2.527692 0.403271 16 1 0 -1.052602 1.096486 -0.255701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072462 0.000000 3 C 1.391531 2.144067 0.000000 4 H 2.110308 3.062181 1.055716 0.000000 5 H 2.167937 2.515484 1.070713 1.828488 0.000000 6 C 1.382875 2.139278 2.388997 2.579512 3.379964 7 H 2.159449 2.510315 3.381148 3.649858 4.303658 8 H 2.102720 3.058329 2.573876 2.311263 3.643891 9 C 3.293377 4.207796 2.956961 2.391869 3.722646 10 H 4.207796 5.183156 3.753977 2.967637 4.498863 11 C 3.021584 3.804627 2.273466 1.927832 2.707372 12 H 2.485051 3.041861 1.950824 2.140812 2.242917 13 H 3.824150 4.582036 2.772874 2.300867 2.911629 14 C 2.956961 3.753977 3.242472 2.982205 4.152742 15 H 3.722646 4.498863 4.152742 3.813500 5.125403 16 H 2.391869 2.967637 2.982205 3.082620 3.813500 6 7 8 9 10 6 C 0.000000 7 H 1.071094 0.000000 8 H 1.059103 1.833778 0.000000 9 C 3.021584 3.824150 2.485051 0.000000 10 H 3.804627 4.582036 3.041861 1.072462 0.000000 11 C 3.352356 4.282065 3.109853 1.382875 2.139278 12 H 3.109853 3.959189 3.216750 2.102720 3.058329 13 H 4.282065 5.265772 3.959189 2.159449 2.510315 14 C 2.273466 2.772874 1.950824 1.391531 2.144067 15 H 2.707372 2.911629 2.242917 2.167937 2.515484 16 H 1.927832 2.300867 2.140812 2.110308 3.062181 11 12 13 14 15 11 C 0.000000 12 H 1.059103 0.000000 13 H 1.071094 1.833778 0.000000 14 C 2.388997 2.573876 3.381148 0.000000 15 H 3.379964 3.643891 4.303658 1.070713 0.000000 16 H 2.579512 2.311263 3.649858 1.055716 1.828488 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.028079 -0.667012 -1.505287 2 1 0 -0.673354 -1.046546 -2.273238 3 6 0 0.404040 -1.496516 -0.474970 4 1 0 1.052602 -1.096486 0.255701 5 1 0 0.124826 -2.527692 -0.403271 6 6 0 0.355534 0.661573 -1.498496 7 1 0 0.054046 1.356010 -2.256193 8 1 0 1.028064 0.985678 -0.747258 9 6 0 0.028079 0.667012 1.505287 10 1 0 0.673354 1.046546 2.273238 11 6 0 -0.355534 -0.661573 1.498496 12 1 0 -1.028064 -0.985678 0.747258 13 1 0 -0.054046 -1.356010 2.256193 14 6 0 -0.404040 1.496516 0.474970 15 1 0 -0.124826 2.527692 0.403271 16 1 0 -1.052602 1.096486 -0.255701 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9313264 3.2810269 2.1399299 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 226.7183545881 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= 6.07D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jc6613\Desktop\Year 3 Labs\1C\ts_chair_berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.000700 0.003266 0.000017 Ang= 0.38 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (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) = -231.519555170 A.U. after 10 cycles NFock= 10 Conv=0.51D-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 0.018705466 -0.003469518 0.010622697 2 1 -0.003202152 0.000608244 0.001188337 3 6 0.001881650 0.003490221 -0.017402962 4 1 0.031241341 -0.013120508 -0.013504404 5 1 0.000876917 -0.000759898 -0.000599608 6 6 0.008751447 -0.011500152 -0.004923693 7 1 -0.001604318 0.001450673 0.001637271 8 1 0.027613901 -0.000742464 -0.019633227 9 6 -0.018705466 0.003469518 -0.010622697 10 1 0.003202152 -0.000608244 -0.001188337 11 6 -0.008751447 0.011500152 0.004923693 12 1 -0.027613901 0.000742464 0.019633227 13 1 0.001604318 -0.001450673 -0.001637271 14 6 -0.001881650 -0.003490221 0.017402962 15 1 -0.000876917 0.000759898 0.000599608 16 1 -0.031241341 0.013120508 0.013504404 ------------------------------------------------------------------- Cartesian Forces: Max 0.031241341 RMS 0.012121992 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023761000 RMS 0.005469270 Search for a saddle point. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.05590 0.00474 0.00790 0.01285 0.01396 Eigenvalues --- 0.01565 0.01618 0.01688 0.02254 0.02340 Eigenvalues --- 0.02717 0.02850 0.03141 0.03425 0.03888 Eigenvalues --- 0.04351 0.05094 0.05503 0.06895 0.07829 Eigenvalues --- 0.08200 0.08456 0.09245 0.10279 0.13144 Eigenvalues --- 0.13393 0.16088 0.19970 0.23655 0.31415 Eigenvalues --- 0.33790 0.34773 0.38461 0.39040 0.40389 Eigenvalues --- 0.40910 0.40951 0.40976 0.40996 0.41371 Eigenvalues --- 0.41886 0.49681 Eigenvectors required to have negative eigenvalues: R8 A15 A16 A32 A25 1 -0.24863 0.22819 -0.22670 -0.22660 0.22293 A9 A28 R2 R15 R14 1 0.22143 0.22094 -0.19432 0.19177 -0.19051 RFO step: Lambda0=1.713840969D-04 Lambda=-4.03426417D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.390 Iteration 1 RMS(Cart)= 0.02473996 RMS(Int)= 0.00050686 Iteration 2 RMS(Cart)= 0.00054874 RMS(Int)= 0.00020920 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00020920 ClnCor: largest displacement from symmetrization is 2.91D-02 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02666 0.00086 0.00000 0.00190 0.00190 2.02856 R2 2.62961 -0.01127 0.00000 -0.00584 -0.00585 2.62376 R3 2.61325 -0.00065 0.00000 -0.00598 -0.00599 2.60726 R4 1.99501 -0.00277 0.00000 -0.00407 -0.00396 1.99106 R5 2.02335 0.00046 0.00000 0.00028 0.00028 2.02363 R6 3.68652 0.01624 0.00000 0.07917 0.09984 3.78637 R7 3.64307 0.01680 0.00000 0.08167 0.10052 3.74359 R8 4.04555 0.01662 0.00000 0.16365 0.18187 4.22741 R9 2.02407 0.00023 0.00000 0.00028 0.00028 2.02436 R10 2.00141 0.00041 0.00000 -0.00372 -0.00379 1.99762 R11 3.64307 0.02376 0.00000 0.12310 0.10052 3.74359 R12 3.68652 0.02323 0.00000 0.11876 0.09984 3.78637 R13 2.02666 0.00086 0.00000 0.00186 0.00190 2.02856 R14 2.61325 -0.00109 0.00000 0.00273 -0.00599 2.60726 R15 2.62961 -0.01083 0.00000 -0.01465 -0.00585 2.62376 R16 2.00141 -0.00369 0.00000 -0.00670 -0.00379 1.99762 R17 2.02407 0.00023 0.00000 0.00019 0.00028 2.02436 R18 2.02335 0.00046 0.00000 0.00035 0.00028 2.02363 R19 1.99501 0.00118 0.00000 -0.00153 -0.00396 1.99106 A1 2.10142 -0.00271 0.00000 -0.00810 -0.00820 2.09322 A2 2.10647 -0.00296 0.00000 -0.00756 -0.00765 2.09883 A3 2.07479 0.00562 0.00000 0.01530 0.01544 2.09023 A4 2.06843 -0.00167 0.00000 0.00497 0.00524 2.07367 A5 2.14444 0.00277 0.00000 0.00045 0.00023 2.14467 A6 1.65071 -0.00030 0.00000 -0.01018 -0.01206 1.63865 A7 2.07006 -0.00113 0.00000 -0.00607 -0.00654 2.06353 A8 1.58960 -0.00074 0.00000 -0.01413 -0.01247 1.57712 A9 1.65382 -0.00209 0.00000 -0.05339 -0.05317 1.60065 A10 2.14282 0.00171 0.00000 0.00025 0.00003 2.14284 A11 2.06421 -0.00041 0.00000 0.00369 0.00356 2.06777 A12 1.58808 0.00036 0.00000 -0.00523 -0.00252 1.58556 A13 2.07385 -0.00145 0.00000 -0.00548 -0.00539 2.06846 A14 1.67516 -0.00417 0.00000 -0.02504 -0.02751 1.64765 A15 1.50827 0.00598 0.00000 0.05373 0.05357 1.56184 A16 1.62921 -0.00557 0.00000 -0.05143 -0.05202 1.57719 A17 2.10647 -0.00297 0.00000 -0.01000 -0.00765 2.09883 A18 2.10142 -0.00267 0.00000 -0.00455 -0.00820 2.09322 A19 2.07479 0.00559 0.00000 0.01416 0.01544 2.09023 A20 1.58808 0.00281 0.00000 0.00471 -0.00252 1.58556 A21 1.67516 -0.00423 0.00000 -0.03318 -0.02751 1.64765 A22 2.06421 0.00015 0.00000 0.00759 0.00356 2.06777 A23 2.14282 0.00215 0.00000 -0.00005 0.00003 2.14284 A24 2.07385 -0.00234 0.00000 -0.00916 -0.00539 2.06846 A25 1.62921 -0.00151 0.00000 -0.05041 -0.05202 1.57719 A26 1.65071 -0.00274 0.00000 -0.01849 -0.01206 1.63865 A27 1.58960 -0.00068 0.00000 -0.00896 -0.01247 1.57712 A28 1.48885 0.00601 0.00000 0.05479 0.05344 1.54228 A29 2.14444 0.00236 0.00000 0.00164 0.00023 2.14467 A30 2.06843 -0.00242 0.00000 0.00028 0.00524 2.07367 A31 2.07006 0.00000 0.00000 -0.00253 -0.00654 2.06353 A32 1.65382 -0.00621 0.00000 -0.05533 -0.05317 1.60065 D1 3.12265 -0.00044 0.00000 -0.02031 -0.02031 3.10234 D2 0.00535 0.00086 0.00000 0.01155 0.01167 0.01701 D3 -1.63972 0.00159 0.00000 0.03508 0.03443 -1.60529 D4 -0.05282 -0.00236 0.00000 -0.03238 -0.03222 -0.08504 D5 3.11307 -0.00105 0.00000 -0.00052 -0.00025 3.11282 D6 1.46801 -0.00032 0.00000 0.02301 0.02251 1.49052 D7 -0.02691 -0.00055 0.00000 -0.00686 -0.00692 -0.03382 D8 -3.09474 0.00189 0.00000 0.01799 0.01816 -3.07658 D9 1.67935 -0.00511 0.00000 -0.04014 -0.04137 1.63798 D10 -3.13453 0.00137 0.00000 0.00526 0.00505 -3.12948 D11 0.08083 0.00380 0.00000 0.03011 0.03012 0.11094 D12 -1.42827 -0.00320 0.00000 -0.02803 -0.02941 -1.45768 D13 1.65819 -0.00215 0.00000 -0.00088 -0.00020 1.65798 D14 -1.50665 -0.00335 0.00000 -0.03127 -0.03059 -1.53724 D15 -2.13878 0.00653 0.00000 0.02224 0.01819 -2.12059 D16 1.99598 0.00384 0.00000 0.02407 0.01993 2.01591 D17 -2.13929 0.00510 0.00000 0.02414 0.02340 -2.11589 D18 1.99530 0.00292 0.00000 0.02649 0.02582 2.02112 D19 -1.59737 -0.00215 0.00000 -0.01029 -0.01069 -1.60806 D20 1.61500 0.00005 0.00000 0.01333 0.01308 1.62808 D21 -0.04058 0.00151 0.00000 0.01244 0.01526 -0.02532 D22 2.13929 -0.00291 0.00000 -0.01744 -0.02340 2.11589 D23 -1.99530 -0.00151 0.00000 -0.02013 -0.02582 -2.02112 D24 0.07517 -0.00239 0.00000 -0.02071 -0.02698 0.04819 D25 2.13878 -0.00436 0.00000 -0.01653 -0.01819 2.12059 D26 -1.99598 -0.00226 0.00000 -0.01723 -0.01993 -2.01591 D27 0.07426 -0.00234 0.00000 -0.02030 -0.02661 0.04764 D28 -1.67935 0.00397 0.00000 0.04640 0.04137 -1.63798 D29 3.09474 0.00017 0.00000 -0.01635 -0.01816 3.07658 D30 0.02691 0.00097 0.00000 0.00985 0.00692 0.03382 D31 1.42827 0.00207 0.00000 0.03319 0.02941 1.45768 D32 -0.08083 -0.00173 0.00000 -0.02956 -0.03012 -0.11094 D33 3.13453 -0.00093 0.00000 -0.00335 -0.00505 3.12948 D34 1.63972 -0.00274 0.00000 -0.03055 -0.03443 1.60529 D35 -0.00535 -0.00043 0.00000 -0.00793 -0.01167 -0.01701 D36 -3.12265 0.00250 0.00000 0.02191 0.02031 -3.10234 D37 -1.46801 -0.00084 0.00000 -0.01727 -0.02251 -1.49052 D38 -3.11307 0.00147 0.00000 0.00535 0.00025 -3.11282 D39 0.05282 0.00440 0.00000 0.03519 0.03222 0.08504 D40 1.59737 0.00132 0.00000 0.01600 0.01069 1.60806 D41 -1.61500 0.00074 0.00000 -0.00879 -0.01308 -1.62808 D42 -0.04084 0.00155 0.00000 0.01267 0.01541 -0.02543 D43 -1.65819 0.00130 0.00000 0.00417 0.00020 -1.65798 D44 1.50665 0.00406 0.00000 0.03266 0.03059 1.53724 Item Value Threshold Converged? Maximum Force 0.023761 0.000450 NO RMS Force 0.005469 0.000300 NO Maximum Displacement 0.087025 0.001800 NO RMS Displacement 0.024530 0.001200 NO Predicted change in Energy=-1.470479D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.014949 -0.661986 -1.485959 2 1 0 -0.680056 -1.034548 -2.241716 3 6 0 0.415003 -1.501014 -0.466683 4 1 0 1.095732 -1.127365 0.245438 5 1 0 0.124493 -2.529478 -0.398820 6 6 0 0.372023 0.662325 -1.491986 7 1 0 0.060143 1.354198 -2.248032 8 1 0 1.074115 0.985522 -0.770834 9 6 0 0.014949 0.661986 1.485959 10 1 0 0.680056 1.034548 2.241716 11 6 0 -0.372023 -0.662325 1.491986 12 1 0 -1.074115 -0.985522 0.770834 13 1 0 -0.060143 -1.354198 2.248032 14 6 0 -0.415003 1.501014 0.466683 15 1 0 -0.124493 2.529478 0.398820 16 1 0 -1.095732 1.127365 -0.245438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073470 0.000000 3 C 1.388434 2.137168 0.000000 4 H 2.109010 3.057446 1.053623 0.000000 5 H 2.165373 2.505670 1.070859 1.823265 0.000000 6 C 1.379705 2.132685 2.394395 2.597188 3.382882 7 H 2.156709 2.500808 3.383986 3.667150 4.301937 8 H 2.100416 3.053079 2.590328 2.344689 3.659973 9 C 3.253627 4.154133 2.941330 2.430794 3.708076 10 H 4.154133 5.121741 3.719510 2.971831 4.470275 11 C 2.999276 3.764833 2.271385 1.981022 2.703318 12 H 2.513886 3.038610 2.003660 2.237051 2.277839 13 H 3.797879 4.543601 2.759890 2.323334 2.901929 14 C 2.941330 3.719510 3.251500 3.039678 4.157525 15 H 3.708076 4.470275 4.157525 3.858105 5.127500 16 H 2.430794 2.971831 3.039678 3.182338 3.858105 6 7 8 9 10 6 C 0.000000 7 H 1.071243 0.000000 8 H 1.057095 1.829255 0.000000 9 C 2.999276 3.797879 2.513886 0.000000 10 H 3.764833 4.543601 3.038610 1.073470 0.000000 11 C 3.348491 4.270933 3.150726 1.379705 2.132685 12 H 3.150726 3.984267 3.297977 2.100416 3.053079 13 H 4.270933 5.250187 3.984267 2.156709 2.500808 14 C 2.271385 2.759890 2.003660 1.388434 2.137168 15 H 2.703318 2.901929 2.277839 2.165373 2.505670 16 H 1.981022 2.323334 2.237051 2.109010 3.057446 11 12 13 14 15 11 C 0.000000 12 H 1.057095 0.000000 13 H 1.071243 1.829255 0.000000 14 C 2.394395 2.590328 3.383986 0.000000 15 H 3.382882 3.659973 4.301937 1.070859 0.000000 16 H 2.597188 2.344689 3.667150 1.053623 1.823265 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.014949 -0.661986 -1.485959 2 1 0 -0.680056 -1.034548 -2.241716 3 6 0 0.415003 -1.501014 -0.466683 4 1 0 1.095732 -1.127365 0.245438 5 1 0 0.124493 -2.529478 -0.398820 6 6 0 0.372023 0.662325 -1.491986 7 1 0 0.060143 1.354198 -2.248032 8 1 0 1.074115 0.985522 -0.770834 9 6 0 0.014949 0.661986 1.485959 10 1 0 0.680056 1.034548 2.241716 11 6 0 -0.372023 -0.662325 1.491986 12 1 0 -1.074115 -0.985522 0.770834 13 1 0 -0.060143 -1.354198 2.248032 14 6 0 -0.415003 1.501014 0.466683 15 1 0 -0.124493 2.529478 0.398820 16 1 0 -1.095732 1.127365 -0.245438 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8841775 3.3168297 2.1552175 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 226.7886223027 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= 6.07D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jc6613\Desktop\Year 3 Labs\1C\ts_chair_berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.000643 0.003353 -0.000010 Ang= 0.39 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (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) = -231.534362878 A.U. after 10 cycles NFock= 10 Conv=0.80D-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 0.014940187 -0.005612843 0.006686119 2 1 -0.003043263 0.000757685 0.001468463 3 6 0.000693023 0.004645403 -0.011325387 4 1 0.029874379 -0.011444233 -0.011490754 5 1 0.000682210 -0.000666515 -0.001113979 6 6 0.007280117 -0.007469580 -0.000126157 7 1 -0.001236486 0.000881288 0.001113374 8 1 0.026314059 -0.000236851 -0.017222938 9 6 -0.014940187 0.005612843 -0.006686119 10 1 0.003043263 -0.000757685 -0.001468463 11 6 -0.007280117 0.007469580 0.000126157 12 1 -0.026314059 0.000236851 0.017222938 13 1 0.001236486 -0.000881288 -0.001113374 14 6 -0.000693023 -0.004645403 0.011325387 15 1 -0.000682210 0.000666515 0.001113979 16 1 -0.029874379 0.011444233 0.011490754 ------------------------------------------------------------------- Cartesian Forces: Max 0.029874379 RMS 0.010647460 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020343539 RMS 0.004796620 Search for a saddle point. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.05580 0.00223 0.00788 0.01283 0.01393 Eigenvalues --- 0.01564 0.01616 0.01691 0.02250 0.02337 Eigenvalues --- 0.02701 0.02852 0.03132 0.03402 0.03871 Eigenvalues --- 0.04345 0.05058 0.05471 0.06875 0.07841 Eigenvalues --- 0.08179 0.08427 0.09201 0.10245 0.13133 Eigenvalues --- 0.13383 0.16055 0.19917 0.23643 0.31223 Eigenvalues --- 0.33617 0.34708 0.38391 0.39022 0.40380 Eigenvalues --- 0.40910 0.40950 0.40972 0.40995 0.41371 Eigenvalues --- 0.41881 0.49667 Eigenvectors required to have negative eigenvalues: R8 A15 A16 A32 A25 1 -0.24246 0.22690 -0.22455 -0.22438 0.22107 A28 A9 R2 R15 R14 1 0.21954 0.21946 -0.19595 0.19338 -0.19177 RFO step: Lambda0=1.224874504D-04 Lambda=-3.79446677D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.374 Iteration 1 RMS(Cart)= 0.02653902 RMS(Int)= 0.00056430 Iteration 2 RMS(Cart)= 0.00063467 RMS(Int)= 0.00022439 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00022439 ClnCor: largest displacement from symmetrization is 2.80D-02 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02856 0.00059 0.00000 0.00140 0.00140 2.02996 R2 2.62376 -0.00929 0.00000 -0.00402 -0.00404 2.61972 R3 2.60726 0.00130 0.00000 -0.00347 -0.00347 2.60379 R4 1.99106 -0.00200 0.00000 -0.00319 -0.00303 1.98803 R5 2.02363 0.00038 0.00000 0.00031 0.00031 2.02394 R6 3.78637 0.01286 0.00000 0.06989 0.09046 3.87683 R7 3.74359 0.01355 0.00000 0.07328 0.09127 3.83486 R8 4.22741 0.01608 0.00000 0.16888 0.18728 4.41470 R9 2.02436 0.00014 0.00000 0.00027 0.00027 2.02462 R10 1.99762 0.00093 0.00000 -0.00279 -0.00284 1.99478 R11 3.74359 0.02034 0.00000 0.11358 0.09127 3.83486 R12 3.78637 0.01967 0.00000 0.10841 0.09046 3.87683 R13 2.02856 0.00059 0.00000 0.00135 0.00140 2.02996 R14 2.60726 0.00095 0.00000 0.00419 -0.00347 2.60379 R15 2.62376 -0.00892 0.00000 -0.01173 -0.00404 2.61972 R16 1.99762 -0.00319 0.00000 -0.00580 -0.00284 1.99478 R17 2.02436 0.00014 0.00000 0.00019 0.00027 2.02462 R18 2.02363 0.00038 0.00000 0.00036 0.00031 2.02394 R19 1.99106 0.00199 0.00000 -0.00053 -0.00303 1.98803 A1 2.09322 -0.00189 0.00000 -0.00617 -0.00626 2.08696 A2 2.09883 -0.00216 0.00000 -0.00588 -0.00596 2.09287 A3 2.09023 0.00399 0.00000 0.01154 0.01164 2.10187 A4 2.07367 -0.00097 0.00000 0.00519 0.00536 2.07902 A5 2.14467 0.00182 0.00000 -0.00129 -0.00155 2.14312 A6 1.63865 -0.00057 0.00000 -0.01235 -0.01435 1.62429 A7 2.06353 -0.00093 0.00000 -0.00562 -0.00610 2.05743 A8 1.57712 -0.00094 0.00000 -0.01531 -0.01380 1.56332 A9 1.60065 -0.00340 0.00000 -0.06165 -0.06164 1.53902 A10 2.14284 0.00089 0.00000 -0.00146 -0.00173 2.14111 A11 2.06777 0.00011 0.00000 0.00423 0.00401 2.07178 A12 1.58556 -0.00011 0.00000 -0.00824 -0.00554 1.58002 A13 2.06846 -0.00124 0.00000 -0.00534 -0.00527 2.06319 A14 1.64765 -0.00383 0.00000 -0.02475 -0.02704 1.62061 A15 1.56184 0.00661 0.00000 0.06193 0.06154 1.62339 A16 1.57719 -0.00619 0.00000 -0.06005 -0.06041 1.51678 A17 2.09883 -0.00218 0.00000 -0.00810 -0.00596 2.09287 A18 2.09322 -0.00185 0.00000 -0.00297 -0.00626 2.08696 A19 2.09023 0.00396 0.00000 0.01052 0.01164 2.10187 A20 1.58556 0.00212 0.00000 0.00149 -0.00554 1.58002 A21 1.64765 -0.00396 0.00000 -0.03245 -0.02704 1.62061 A22 2.06777 0.00074 0.00000 0.00754 0.00401 2.07178 A23 2.14284 0.00125 0.00000 -0.00161 -0.00173 2.14111 A24 2.06846 -0.00211 0.00000 -0.00855 -0.00527 2.06319 A25 1.57719 -0.00270 0.00000 -0.05832 -0.06041 1.51678 A26 1.63865 -0.00282 0.00000 -0.02065 -0.01435 1.62429 A27 1.57712 -0.00080 0.00000 -0.01025 -0.01380 1.56332 A28 1.54228 0.00663 0.00000 0.06336 0.06144 1.60372 A29 2.14467 0.00148 0.00000 -0.00029 -0.00155 2.14312 A30 2.07367 -0.00175 0.00000 0.00117 0.00536 2.07902 A31 2.06353 0.00011 0.00000 -0.00255 -0.00610 2.05743 A32 1.60065 -0.00694 0.00000 -0.06426 -0.06164 1.53902 D1 3.10234 -0.00098 0.00000 -0.02334 -0.02338 3.07895 D2 0.01701 0.00093 0.00000 0.01344 0.01356 0.03058 D3 -1.60529 0.00224 0.00000 0.03992 0.03947 -1.56582 D4 -0.08504 -0.00265 0.00000 -0.03631 -0.03620 -0.12124 D5 3.11282 -0.00074 0.00000 0.00047 0.00075 3.11357 D6 1.49052 0.00058 0.00000 0.02694 0.02666 1.51718 D7 -0.03382 -0.00068 0.00000 -0.00970 -0.00977 -0.04359 D8 -3.07658 0.00221 0.00000 0.02139 0.02155 -3.05503 D9 1.63798 -0.00525 0.00000 -0.04466 -0.04565 1.59233 D10 -3.12948 0.00098 0.00000 0.00332 0.00309 -3.12639 D11 0.11094 0.00387 0.00000 0.03441 0.03441 0.14536 D12 -1.45768 -0.00359 0.00000 -0.03164 -0.03279 -1.49047 D13 1.65798 -0.00149 0.00000 0.00383 0.00453 1.66252 D14 -1.53724 -0.00322 0.00000 -0.03111 -0.03048 -1.56772 D15 -2.12059 0.00534 0.00000 0.01915 0.01526 -2.10533 D16 2.01591 0.00363 0.00000 0.02239 0.01836 2.03427 D17 -2.11589 0.00385 0.00000 0.02020 0.01935 -2.09654 D18 2.02112 0.00265 0.00000 0.02386 0.02304 2.04416 D19 -1.60806 -0.00222 0.00000 -0.01366 -0.01413 -1.62219 D20 1.62808 0.00042 0.00000 0.01589 0.01561 1.64370 D21 -0.02532 0.00123 0.00000 0.01055 0.01330 -0.01203 D22 2.11589 -0.00196 0.00000 -0.01377 -0.01935 2.09654 D23 -2.02112 -0.00133 0.00000 -0.01775 -0.02304 -2.04416 D24 0.04819 -0.00215 0.00000 -0.01876 -0.02476 0.02343 D25 2.12059 -0.00347 0.00000 -0.01346 -0.01526 2.10533 D26 -2.01591 -0.00219 0.00000 -0.01569 -0.01836 -2.03427 D27 0.04764 -0.00211 0.00000 -0.01846 -0.02446 0.02318 D28 -1.63798 0.00433 0.00000 0.05019 0.04565 -1.59233 D29 3.07658 -0.00044 0.00000 -0.01953 -0.02155 3.05503 D30 0.03382 0.00109 0.00000 0.01235 0.00977 0.04359 D31 1.45768 0.00268 0.00000 0.03618 0.03279 1.49047 D32 -0.11094 -0.00209 0.00000 -0.03354 -0.03441 -0.14536 D33 3.12948 -0.00056 0.00000 -0.00167 -0.00309 3.12639 D34 1.60529 -0.00316 0.00000 -0.03598 -0.03947 1.56582 D35 -0.01701 -0.00051 0.00000 -0.01026 -0.01356 -0.03058 D36 -3.10234 0.00275 0.00000 0.02519 0.02338 -3.07895 D37 -1.49052 -0.00150 0.00000 -0.02187 -0.02666 -1.51718 D38 -3.11282 0.00114 0.00000 0.00385 -0.00075 -3.11357 D39 0.08504 0.00440 0.00000 0.03929 0.03620 0.12124 D40 1.60806 0.00160 0.00000 0.01906 0.01413 1.62219 D41 -1.62808 0.00032 0.00000 -0.01109 -0.01561 -1.64370 D42 -0.02543 0.00126 0.00000 0.01069 0.01338 -0.01204 D43 -1.65798 0.00084 0.00000 -0.00055 -0.00453 -1.66252 D44 1.53724 0.00390 0.00000 0.03317 0.03048 1.56772 Item Value Threshold Converged? Maximum Force 0.020344 0.000450 NO RMS Force 0.004797 0.000300 NO Maximum Displacement 0.091409 0.001800 NO RMS Displacement 0.026458 0.001200 NO Predicted change in Energy=-1.352770D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003981 -0.654779 -1.461764 2 1 0 -0.689868 -1.019394 -2.203750 3 6 0 0.425770 -1.502003 -0.452137 4 1 0 1.140787 -1.155381 0.237321 5 1 0 0.124401 -2.527757 -0.388158 6 6 0 0.388232 0.665979 -1.478585 7 1 0 0.066963 1.355222 -2.233302 8 1 0 1.122487 0.985602 -0.790848 9 6 0 0.003981 0.654779 1.461764 10 1 0 0.689868 1.019394 2.203750 11 6 0 -0.388232 -0.665979 1.478585 12 1 0 -1.122487 -0.985602 0.790848 13 1 0 -0.066963 -1.355222 2.233302 14 6 0 -0.425770 1.502003 0.452137 15 1 0 -0.124401 2.527757 0.388158 16 1 0 -1.140787 1.155381 -0.237321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074210 0.000000 3 C 1.386298 2.132067 0.000000 4 H 2.109024 3.054278 1.052020 0.000000 5 H 2.162673 2.496912 1.071022 1.818702 0.000000 6 C 1.377867 2.128061 2.398990 2.613049 3.385054 7 H 2.154161 2.492482 3.386005 3.682418 4.299463 8 H 2.099978 3.049742 2.605440 2.375137 3.674510 9 C 3.203439 4.089043 2.914212 2.463386 3.683103 10 H 4.089043 5.048403 3.671637 2.966449 4.429448 11 C 2.965371 3.711533 2.255930 2.029322 2.685840 12 H 2.536683 3.025874 2.051531 2.336156 2.307168 13 H 3.761396 4.493130 2.734211 2.341482 2.878109 14 C 2.914212 3.671637 3.250674 3.092238 4.153041 15 H 3.683103 4.429448 4.153041 3.897302 5.120819 16 H 2.463386 2.966449 3.092238 3.281842 3.897302 6 7 8 9 10 6 C 0.000000 7 H 1.071385 0.000000 8 H 1.055591 1.825219 0.000000 9 C 2.965371 3.761396 2.536683 0.000000 10 H 3.711533 4.493130 3.025874 1.074210 0.000000 11 C 3.334946 4.250949 3.187526 1.377867 2.128061 12 H 3.187526 4.004964 3.380432 2.099978 3.049742 13 H 4.250949 5.226375 4.004964 2.154161 2.492482 14 C 2.255930 2.734211 2.051531 1.386298 2.132067 15 H 2.685840 2.878109 2.307168 2.162673 2.496912 16 H 2.029322 2.341482 2.336156 2.109024 3.054278 11 12 13 14 15 11 C 0.000000 12 H 1.055591 0.000000 13 H 1.071385 1.825219 0.000000 14 C 2.398990 2.605440 3.386005 0.000000 15 H 3.385054 3.674510 4.299463 1.071022 0.000000 16 H 2.613049 2.375137 3.682418 1.052020 1.818702 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003981 -0.654779 -1.461764 2 1 0 -0.689868 -1.019394 -2.203750 3 6 0 0.425770 -1.502003 -0.452137 4 1 0 1.140787 -1.155381 0.237321 5 1 0 0.124401 -2.527757 -0.388158 6 6 0 0.388232 0.665979 -1.478585 7 1 0 0.066963 1.355222 -2.233302 8 1 0 1.122487 0.985602 -0.790848 9 6 0 0.003981 0.654779 1.461764 10 1 0 0.689868 1.019394 2.203750 11 6 0 -0.388232 -0.665979 1.478585 12 1 0 -1.122487 -0.985602 0.790848 13 1 0 -0.066963 -1.355222 2.233302 14 6 0 -0.425770 1.502003 0.452137 15 1 0 -0.124401 2.527757 0.388158 16 1 0 -1.140787 1.155381 -0.237321 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8379841 3.3805967 2.1833588 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 227.1819408711 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= 6.13D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jc6613\Desktop\Year 3 Labs\1C\ts_chair_berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.000580 0.003470 -0.000083 Ang= 0.40 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (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) = -231.547948715 A.U. after 10 cycles NFock= 10 Conv=0.55D-08 -V/T= 2.0009 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 0.012632257 -0.006980814 0.003567583 2 1 -0.003007248 0.000900894 0.001746427 3 6 -0.000536438 0.005675820 -0.006308627 4 1 0.028925050 -0.010190394 -0.010217261 5 1 0.000594494 -0.000636270 -0.001484512 6 6 0.005823573 -0.004479475 0.003836354 7 1 -0.000880014 0.000490414 0.000663488 8 1 0.025352037 -0.000055141 -0.015541547 9 6 -0.012632257 0.006980814 -0.003567583 10 1 0.003007248 -0.000900894 -0.001746427 11 6 -0.005823573 0.004479475 -0.003836354 12 1 -0.025352037 0.000055141 0.015541547 13 1 0.000880014 -0.000490414 -0.000663488 14 6 0.000536438 -0.005675820 0.006308627 15 1 -0.000594494 0.000636270 0.001484512 16 1 -0.028925050 0.010190394 0.010217261 ------------------------------------------------------------------- Cartesian Forces: Max 0.028925050 RMS 0.009807561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017785334 RMS 0.004381545 Search for a saddle point. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.05566 0.00037 0.00787 0.01280 0.01389 Eigenvalues --- 0.01564 0.01616 0.01695 0.02245 0.02331 Eigenvalues --- 0.02689 0.02856 0.03129 0.03395 0.03851 Eigenvalues --- 0.04338 0.05008 0.05422 0.06839 0.07851 Eigenvalues --- 0.08146 0.08380 0.09129 0.10192 0.13118 Eigenvalues --- 0.13368 0.16005 0.19845 0.23622 0.30917 Eigenvalues --- 0.33348 0.34604 0.38321 0.38993 0.40367 Eigenvalues --- 0.40909 0.40949 0.40967 0.40993 0.41370 Eigenvalues --- 0.41874 0.49659 Eigenvectors required to have negative eigenvalues: R8 A15 A16 A32 A25 1 0.23667 -0.22498 0.22194 0.22163 -0.22015 A9 A28 R2 R15 R14 1 -0.21839 -0.21745 0.19732 -0.19475 0.19276 RFO step: Lambda0=8.072647524D-05 Lambda=-3.67531060D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.363 Iteration 1 RMS(Cart)= 0.02858260 RMS(Int)= 0.00061910 Iteration 2 RMS(Cart)= 0.00070215 RMS(Int)= 0.00023590 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00023590 ClnCor: largest displacement from symmetrization is 2.65D-02 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02996 0.00041 0.00000 0.00104 0.00104 2.03100 R2 2.61972 -0.00783 0.00000 -0.00290 -0.00292 2.61680 R3 2.60379 0.00240 0.00000 -0.00171 -0.00171 2.60208 R4 1.98803 -0.00147 0.00000 -0.00231 -0.00210 1.98593 R5 2.02394 0.00035 0.00000 0.00039 0.00039 2.02433 R6 3.87683 0.01027 0.00000 0.06190 0.08233 3.95916 R7 3.83486 0.01111 0.00000 0.06614 0.08311 3.91797 R8 4.41470 0.01569 0.00000 0.17109 0.18967 4.60436 R9 2.02462 0.00011 0.00000 0.00032 0.00032 2.02495 R10 1.99478 0.00133 0.00000 -0.00183 -0.00188 1.99290 R11 3.83486 0.01779 0.00000 0.10505 0.08311 3.91797 R12 3.87683 0.01696 0.00000 0.09914 0.08233 3.95916 R13 2.02996 0.00041 0.00000 0.00099 0.00104 2.03100 R14 2.60379 0.00211 0.00000 0.00475 -0.00171 2.60208 R15 2.61972 -0.00754 0.00000 -0.00935 -0.00292 2.61680 R16 1.99478 -0.00290 0.00000 -0.00495 -0.00188 1.99290 R17 2.02462 0.00011 0.00000 0.00025 0.00032 2.02495 R18 2.02394 0.00035 0.00000 0.00043 0.00039 2.02433 R19 1.98803 0.00262 0.00000 0.00054 -0.00210 1.98593 A1 2.08696 -0.00131 0.00000 -0.00456 -0.00463 2.08233 A2 2.09287 -0.00159 0.00000 -0.00453 -0.00459 2.08828 A3 2.10187 0.00283 0.00000 0.00836 0.00841 2.11028 A4 2.07902 -0.00051 0.00000 0.00462 0.00467 2.08369 A5 2.14312 0.00113 0.00000 -0.00234 -0.00263 2.14049 A6 1.62429 -0.00078 0.00000 -0.01371 -0.01583 1.60847 A7 2.05743 -0.00081 0.00000 -0.00549 -0.00597 2.05146 A8 1.56332 -0.00111 0.00000 -0.01599 -0.01464 1.54868 A9 1.53902 -0.00450 0.00000 -0.06808 -0.06833 1.47069 A10 2.14111 0.00036 0.00000 -0.00258 -0.00289 2.13823 A11 2.07178 0.00037 0.00000 0.00406 0.00373 2.07551 A12 1.58002 -0.00051 0.00000 -0.01050 -0.00787 1.57215 A13 2.06319 -0.00109 0.00000 -0.00551 -0.00547 2.05773 A14 1.62061 -0.00356 0.00000 -0.02410 -0.02616 1.59445 A15 1.62339 0.00715 0.00000 0.06858 0.06796 1.69135 A16 1.51678 -0.00672 0.00000 -0.06704 -0.06716 1.44963 A17 2.09287 -0.00162 0.00000 -0.00648 -0.00459 2.08828 A18 2.08696 -0.00126 0.00000 -0.00177 -0.00463 2.08233 A19 2.10187 0.00281 0.00000 0.00747 0.00841 2.11028 A20 1.58002 0.00155 0.00000 -0.00111 -0.00787 1.57215 A21 1.62061 -0.00375 0.00000 -0.03121 -0.02616 1.59445 A22 2.07178 0.00106 0.00000 0.00666 0.00373 2.07551 A23 2.14111 0.00063 0.00000 -0.00252 -0.00289 2.13823 A24 2.06319 -0.00192 0.00000 -0.00817 -0.00547 2.05773 A25 1.51678 -0.00371 0.00000 -0.06450 -0.06716 1.44963 A26 1.62429 -0.00286 0.00000 -0.02191 -0.01583 1.60847 A27 1.56332 -0.00092 0.00000 -0.01115 -0.01464 1.54868 A28 1.60372 0.00717 0.00000 0.07033 0.06780 1.67152 A29 2.14312 0.00087 0.00000 -0.00162 -0.00263 2.14049 A30 2.07902 -0.00131 0.00000 0.00141 0.00467 2.08369 A31 2.05743 0.00015 0.00000 -0.00296 -0.00597 2.05146 A32 1.53902 -0.00756 0.00000 -0.07147 -0.06833 1.47069 D1 3.07895 -0.00145 0.00000 -0.02585 -0.02593 3.05302 D2 0.03058 0.00106 0.00000 0.01575 0.01586 0.04644 D3 -1.56582 0.00281 0.00000 0.04382 0.04359 -1.52222 D4 -0.12124 -0.00301 0.00000 -0.04042 -0.04034 -0.16158 D5 3.11357 -0.00049 0.00000 0.00117 0.00145 3.11502 D6 1.51718 0.00126 0.00000 0.02924 0.02918 1.54636 D7 -0.04359 -0.00087 0.00000 -0.01279 -0.01286 -0.05645 D8 -3.05503 0.00249 0.00000 0.02432 0.02448 -3.03055 D9 1.59233 -0.00541 0.00000 -0.04834 -0.04907 1.54326 D10 -3.12639 0.00068 0.00000 0.00183 0.00160 -3.12479 D11 0.14536 0.00404 0.00000 0.03895 0.03894 0.18430 D12 -1.49047 -0.00386 0.00000 -0.03372 -0.03461 -1.52508 D13 1.66252 -0.00084 0.00000 0.00876 0.00945 1.67196 D14 -1.56772 -0.00313 0.00000 -0.03066 -0.03009 -1.59781 D15 -2.10533 0.00442 0.00000 0.01641 0.01273 -2.09259 D16 2.03427 0.00337 0.00000 0.02005 0.01621 2.05048 D17 -2.09654 0.00290 0.00000 0.01656 0.01555 -2.08099 D18 2.04416 0.00233 0.00000 0.02050 0.01959 2.06375 D19 -1.62219 -0.00237 0.00000 -0.01726 -0.01777 -1.63996 D20 1.64370 0.00074 0.00000 0.01800 0.01769 1.66139 D21 -0.01203 0.00101 0.00000 0.00877 0.01139 -0.00063 D22 2.09654 -0.00128 0.00000 -0.01044 -0.01555 2.08099 D23 -2.04416 -0.00111 0.00000 -0.01474 -0.01959 -2.06375 D24 0.02343 -0.00191 0.00000 -0.01653 -0.02217 0.00126 D25 2.10533 -0.00282 0.00000 -0.01076 -0.01273 2.09259 D26 -2.03427 -0.00207 0.00000 -0.01360 -0.01621 -2.05048 D27 0.02318 -0.00188 0.00000 -0.01631 -0.02194 0.00124 D28 -1.59233 0.00468 0.00000 0.05305 0.04907 -1.54326 D29 3.05503 -0.00098 0.00000 -0.02216 -0.02448 3.03055 D30 0.04359 0.00126 0.00000 0.01510 0.01286 0.05645 D31 1.49047 0.00314 0.00000 0.03756 0.03461 1.52508 D32 -0.14536 -0.00252 0.00000 -0.03765 -0.03894 -0.18430 D33 3.12639 -0.00028 0.00000 -0.00039 -0.00160 3.12479 D34 1.56582 -0.00354 0.00000 -0.04053 -0.04359 1.52222 D35 -0.03058 -0.00067 0.00000 -0.01298 -0.01586 -0.04644 D36 -3.07895 0.00296 0.00000 0.02805 0.02593 -3.05302 D37 -1.51718 -0.00200 0.00000 -0.02494 -0.02918 -1.54636 D38 -3.11357 0.00088 0.00000 0.00261 -0.00145 -3.11502 D39 0.12124 0.00451 0.00000 0.04364 0.04034 0.16158 D40 1.62219 0.00194 0.00000 0.02222 0.01777 1.63996 D41 -1.64370 -0.00002 0.00000 -0.01300 -0.01769 -1.66139 D42 -0.01204 0.00103 0.00000 0.00883 0.01141 -0.00063 D43 -1.66252 0.00039 0.00000 -0.00563 -0.00945 -1.67196 D44 1.56772 0.00379 0.00000 0.03333 0.03009 1.59781 Item Value Threshold Converged? Maximum Force 0.017785 0.000450 NO RMS Force 0.004382 0.000300 NO Maximum Displacement 0.094039 0.001800 NO RMS Displacement 0.028624 0.001200 NO Predicted change in Energy=-1.294841D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005302 -0.645549 -1.433352 2 1 0 -0.702172 -1.001243 -2.160035 3 6 0 0.436142 -1.499693 -0.432174 4 1 0 1.186780 -1.180442 0.230421 5 1 0 0.124598 -2.522839 -0.371834 6 6 0 0.404024 0.672171 -1.459070 7 1 0 0.074472 1.358997 -2.212658 8 1 0 1.172250 0.985307 -0.807955 9 6 0 -0.005302 0.645549 1.433352 10 1 0 0.702172 1.001243 2.160035 11 6 0 -0.404024 -0.672171 1.459070 12 1 0 -1.172250 -0.985307 0.807955 13 1 0 -0.074472 -1.358997 2.212658 14 6 0 -0.436142 1.499693 0.432174 15 1 0 -0.124598 2.522839 0.371834 16 1 0 -1.186780 1.180442 -0.230421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074759 0.000000 3 C 1.384753 2.128312 0.000000 4 H 2.109536 3.051972 1.050910 0.000000 5 H 2.159924 2.489270 1.071228 1.814654 0.000000 6 C 1.376962 2.124932 2.402611 2.626645 3.386481 7 H 2.151815 2.485293 3.387187 3.695215 4.296487 8 H 2.100615 3.047616 2.618834 2.401855 3.687122 9 C 3.144048 4.013724 2.876999 2.490450 3.648870 10 H 4.013724 4.964387 3.611787 2.952627 4.377569 11 C 2.921363 3.646245 2.228784 2.073300 2.656431 12 H 2.554510 3.005028 2.095098 2.436523 2.331892 13 H 3.716015 4.431980 2.697344 2.356248 2.841436 14 C 2.876999 3.611787 3.241032 3.139697 4.140244 15 H 3.648870 4.377569 4.140244 3.931158 5.106272 16 H 2.490450 2.952627 3.139697 3.379339 3.931158 6 7 8 9 10 6 C 0.000000 7 H 1.071555 0.000000 8 H 1.054598 1.821525 0.000000 9 C 2.921363 3.716015 2.554510 0.000000 10 H 3.646245 4.431980 3.005028 1.074759 0.000000 11 C 3.312965 4.223292 3.220447 1.376962 2.124932 12 H 3.220447 4.021714 3.462827 2.100615 3.047616 13 H 4.223292 5.195489 4.021714 2.151815 2.485293 14 C 2.228784 2.697344 2.095098 1.384753 2.128312 15 H 2.656431 2.841436 2.331892 2.159924 2.489270 16 H 2.073300 2.356248 2.436523 2.109536 3.051972 11 12 13 14 15 11 C 0.000000 12 H 1.054598 0.000000 13 H 1.071555 1.821525 0.000000 14 C 2.402611 2.618834 3.387187 0.000000 15 H 3.386481 3.687122 4.296487 1.071228 0.000000 16 H 2.626645 2.401855 3.695215 1.050910 1.814654 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005302 -0.645549 -1.433352 2 1 0 -0.702172 -1.001243 -2.160035 3 6 0 0.436142 -1.499693 -0.432174 4 1 0 1.186780 -1.180442 0.230421 5 1 0 0.124598 -2.522839 -0.371834 6 6 0 0.404024 0.672171 -1.459070 7 1 0 0.074472 1.358997 -2.212658 8 1 0 1.172250 0.985307 -0.807955 9 6 0 -0.005302 0.645549 1.433352 10 1 0 0.702172 1.001243 2.160035 11 6 0 -0.404024 -0.672171 1.459070 12 1 0 -1.172250 -0.985307 0.807955 13 1 0 -0.074472 -1.358997 2.212658 14 6 0 -0.436142 1.499693 0.432174 15 1 0 -0.124598 2.522839 0.371834 16 1 0 -1.186780 1.180442 -0.230421 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7940642 3.4712337 2.2235260 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 227.8864607121 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 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jc6613\Desktop\Year 3 Labs\1C\ts_chair_berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.000508 0.003613 -0.000168 Ang= 0.42 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (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) = -231.560891065 A.U. after 10 cycles NFock= 10 Conv=0.80D-08 -V/T= 2.0009 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 0.011323350 -0.007890616 0.000670857 2 1 -0.003037283 0.001044517 0.002029801 3 6 -0.001809252 0.006542253 -0.002028813 4 1 0.028144232 -0.009253378 -0.009397599 5 1 0.000593555 -0.000650221 -0.001783428 6 6 0.004342481 -0.002215903 0.007117859 7 1 -0.000528683 0.000200867 0.000248164 8 1 0.024494085 -0.000064730 -0.014324918 9 6 -0.011323350 0.007890616 -0.000670857 10 1 0.003037283 -0.001044517 -0.002029801 11 6 -0.004342481 0.002215903 -0.007117859 12 1 -0.024494085 0.000064730 0.014324918 13 1 0.000528683 -0.000200867 -0.000248164 14 6 0.001809252 -0.006542253 0.002028813 15 1 -0.000593555 0.000650221 0.001783428 16 1 -0.028144232 0.009253378 0.009397599 ------------------------------------------------------------------- Cartesian Forces: Max 0.028144232 RMS 0.009366453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015846189 RMS 0.004108660 Search for a saddle point. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.05550 -0.00006 0.00785 0.01277 0.01384 Eigenvalues --- 0.01563 0.01616 0.01703 0.02239 0.02324 Eigenvalues --- 0.02679 0.02863 0.03130 0.03398 0.03825 Eigenvalues --- 0.04327 0.04939 0.05353 0.06783 0.07853 Eigenvalues --- 0.08097 0.08308 0.09020 0.10114 0.13097 Eigenvalues --- 0.13347 0.15936 0.19744 0.23591 0.30471 Eigenvalues --- 0.32965 0.34457 0.38296 0.38948 0.40350 Eigenvalues --- 0.40908 0.40948 0.40963 0.40991 0.41368 Eigenvalues --- 0.41864 0.49654 Eigenvectors required to have negative eigenvalues: R8 A15 A25 A16 A32 1 0.23086 -0.22276 -0.21991 0.21914 0.21864 A9 A28 R2 R15 R14 1 -0.21798 -0.21496 0.19844 -0.19584 0.19351 RFO step: Lambda0=4.705353640D-05 Lambda=-3.56290534D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.362 Iteration 1 RMS(Cart)= 0.03031361 RMS(Int)= 0.00067054 Iteration 2 RMS(Cart)= 0.00075053 RMS(Int)= 0.00024699 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00024699 ClnCor: largest displacement from symmetrization is 2.50D-02 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03100 0.00028 0.00000 0.00076 0.00076 2.03176 R2 2.61680 -0.00657 0.00000 -0.00212 -0.00214 2.61466 R3 2.60208 0.00297 0.00000 -0.00023 -0.00023 2.60186 R4 1.98593 -0.00097 0.00000 -0.00106 -0.00080 1.98514 R5 2.02433 0.00035 0.00000 0.00053 0.00053 2.02485 R6 3.95916 0.00830 0.00000 0.05620 0.07634 4.03550 R7 3.91797 0.00928 0.00000 0.06136 0.07716 3.99513 R8 4.60436 0.01529 0.00000 0.17130 0.18998 4.79434 R9 2.02495 0.00012 0.00000 0.00043 0.00043 2.02537 R10 1.99290 0.00176 0.00000 -0.00060 -0.00064 1.99227 R11 3.91797 0.01585 0.00000 0.09859 0.07716 3.99513 R12 3.95916 0.01487 0.00000 0.09187 0.07634 4.03550 R13 2.03100 0.00028 0.00000 0.00072 0.00076 2.03176 R14 2.60208 0.00274 0.00000 0.00487 -0.00023 2.60186 R15 2.61680 -0.00635 0.00000 -0.00716 -0.00214 2.61466 R16 1.99290 -0.00262 0.00000 -0.00381 -0.00064 1.99227 R17 2.02495 0.00012 0.00000 0.00038 0.00043 2.02537 R18 2.02433 0.00035 0.00000 0.00055 0.00053 2.02485 R19 1.98593 0.00326 0.00000 0.00199 -0.00080 1.98514 A1 2.08233 -0.00087 0.00000 -0.00315 -0.00322 2.07911 A2 2.08828 -0.00116 0.00000 -0.00339 -0.00343 2.08485 A3 2.11028 0.00193 0.00000 0.00547 0.00546 2.11574 A4 2.08369 -0.00020 0.00000 0.00365 0.00354 2.08723 A5 2.14049 0.00061 0.00000 -0.00314 -0.00345 2.13704 A6 1.60847 -0.00089 0.00000 -0.01393 -0.01622 1.59225 A7 2.05146 -0.00075 0.00000 -0.00570 -0.00621 2.04525 A8 1.54868 -0.00122 0.00000 -0.01590 -0.01468 1.53401 A9 1.47069 -0.00533 0.00000 -0.07256 -0.07314 1.39755 A10 2.13823 -0.00002 0.00000 -0.00350 -0.00384 2.13439 A11 2.07551 0.00047 0.00000 0.00347 0.00301 2.07852 A12 1.57215 -0.00078 0.00000 -0.01164 -0.00906 1.56309 A13 2.05773 -0.00098 0.00000 -0.00599 -0.00600 2.05173 A14 1.59445 -0.00329 0.00000 -0.02295 -0.02475 1.56970 A15 1.69135 0.00752 0.00000 0.07347 0.07259 1.76394 A16 1.44963 -0.00708 0.00000 -0.07220 -0.07200 1.37763 A17 2.08828 -0.00120 0.00000 -0.00507 -0.00343 2.08485 A18 2.08233 -0.00081 0.00000 -0.00078 -0.00322 2.07911 A19 2.11028 0.00191 0.00000 0.00473 0.00546 2.11574 A20 1.57215 0.00112 0.00000 -0.00260 -0.00906 1.56309 A21 1.59445 -0.00351 0.00000 -0.02939 -0.02475 1.56970 A22 2.07551 0.00121 0.00000 0.00537 0.00301 2.07852 A23 2.13823 0.00018 0.00000 -0.00317 -0.00384 2.13439 A24 2.05773 -0.00178 0.00000 -0.00810 -0.00600 2.05173 A25 1.44963 -0.00449 0.00000 -0.06874 -0.07200 1.37763 A26 1.60847 -0.00281 0.00000 -0.02203 -0.01622 1.59225 A27 1.54868 -0.00098 0.00000 -0.01132 -0.01468 1.53401 A28 1.67152 0.00753 0.00000 0.07556 0.07238 1.74390 A29 2.14049 0.00042 0.00000 -0.00276 -0.00345 2.13704 A30 2.08369 -0.00101 0.00000 0.00125 0.00354 2.08723 A31 2.05146 0.00013 0.00000 -0.00373 -0.00621 2.04525 A32 1.47069 -0.00796 0.00000 -0.07681 -0.07314 1.39755 D1 3.05302 -0.00184 0.00000 -0.02793 -0.02804 3.02499 D2 0.04644 0.00127 0.00000 0.01878 0.01888 0.06532 D3 -1.52222 0.00326 0.00000 0.04671 0.04671 -1.47552 D4 -0.16158 -0.00342 0.00000 -0.04517 -0.04513 -0.20671 D5 3.11502 -0.00031 0.00000 0.00154 0.00179 3.11681 D6 1.54636 0.00168 0.00000 0.02947 0.02961 1.57597 D7 -0.05645 -0.00112 0.00000 -0.01646 -0.01652 -0.07298 D8 -3.03055 0.00270 0.00000 0.02675 0.02689 -3.00366 D9 1.54326 -0.00551 0.00000 -0.05117 -0.05160 1.49165 D10 -3.12479 0.00045 0.00000 0.00083 0.00061 -3.12418 D11 0.18430 0.00427 0.00000 0.04404 0.04402 0.22832 D12 -1.52508 -0.00394 0.00000 -0.03388 -0.03447 -1.55955 D13 1.67196 -0.00019 0.00000 0.01374 0.01436 1.68632 D14 -1.59781 -0.00304 0.00000 -0.03046 -0.02997 -1.62778 D15 -2.09259 0.00365 0.00000 0.01419 0.01063 -2.08196 D16 2.05048 0.00308 0.00000 0.01779 0.01407 2.06455 D17 -2.08099 0.00215 0.00000 0.01351 0.01219 -2.06880 D18 2.06375 0.00200 0.00000 0.01725 0.01622 2.07997 D19 -1.63996 -0.00256 0.00000 -0.02114 -0.02166 -1.66162 D20 1.66139 0.00100 0.00000 0.01988 0.01955 1.68093 D21 -0.00063 0.00085 0.00000 0.00728 0.00980 0.00917 D22 2.08099 -0.00079 0.00000 -0.00750 -0.01219 2.06880 D23 -2.06375 -0.00089 0.00000 -0.01172 -0.01622 -2.07997 D24 0.00126 -0.00168 0.00000 -0.01446 -0.01983 -0.01857 D25 2.09259 -0.00231 0.00000 -0.00843 -0.01063 2.08196 D26 -2.05048 -0.00191 0.00000 -0.01149 -0.01407 -2.06455 D27 0.00124 -0.00167 0.00000 -0.01431 -0.01963 -0.01838 D28 -1.54326 0.00494 0.00000 0.05496 0.05160 -1.49165 D29 3.03055 -0.00143 0.00000 -0.02424 -0.02689 3.00366 D30 0.05645 0.00149 0.00000 0.01838 0.01652 0.07298 D31 1.52508 0.00338 0.00000 0.03694 0.03447 1.55955 D32 -0.18430 -0.00299 0.00000 -0.04226 -0.04402 -0.22832 D33 3.12479 -0.00007 0.00000 0.00035 -0.00061 3.12418 D34 1.52222 -0.00384 0.00000 -0.04415 -0.04671 1.47552 D35 -0.04644 -0.00089 0.00000 -0.01650 -0.01888 -0.06532 D36 -3.05302 0.00311 0.00000 0.03051 0.02804 -3.02499 D37 -1.54636 -0.00227 0.00000 -0.02602 -0.02961 -1.57597 D38 -3.11502 0.00068 0.00000 0.00164 -0.00179 -3.11681 D39 0.16158 0.00469 0.00000 0.04865 0.04513 0.20671 D40 1.63996 0.00231 0.00000 0.02545 0.02166 1.66162 D41 -1.66139 -0.00031 0.00000 -0.01479 -0.01955 -1.68093 D42 -0.00063 0.00085 0.00000 0.00728 0.00976 0.00913 D43 -1.67196 -0.00007 0.00000 -0.01093 -0.01436 -1.68632 D44 1.59781 0.00370 0.00000 0.03364 0.02997 1.62778 Item Value Threshold Converged? Maximum Force 0.015846 0.000450 NO RMS Force 0.004109 0.000300 NO Maximum Displacement 0.095085 0.001800 NO RMS Displacement 0.030451 0.001200 NO Predicted change in Energy=-1.262260D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.013464 -0.634896 -1.402185 2 1 0 -0.716166 -0.980675 -2.112147 3 6 0 0.445948 -1.494642 -0.408103 4 1 0 1.232930 -1.203041 0.223685 5 1 0 0.125128 -2.515412 -0.351281 6 6 0 0.419334 0.680366 -1.434626 7 1 0 0.082739 1.365048 -2.187375 8 1 0 1.222567 0.984151 -0.823072 9 6 0 -0.013464 0.634896 1.402185 10 1 0 0.716166 0.980675 2.112147 11 6 0 -0.419334 -0.680366 1.434626 12 1 0 -1.222567 -0.984151 0.823072 13 1 0 -0.082739 -1.365048 2.187375 14 6 0 -0.445948 1.494642 0.408103 15 1 0 -0.125128 2.515412 0.351281 16 1 0 -1.232930 1.203041 -0.223685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075161 0.000000 3 C 1.383620 2.125662 0.000000 4 H 2.110293 3.050333 1.050489 0.000000 5 H 2.157129 2.482709 1.071506 1.811112 0.000000 6 C 1.376843 2.123076 2.405227 2.638021 3.387209 7 H 2.149674 2.479178 3.387559 3.705567 4.293134 8 H 2.102050 3.046464 2.630542 2.424792 3.697823 9 C 3.078568 3.931207 2.832513 2.514035 3.608086 10 H 3.931207 4.872693 3.542862 2.932909 4.317456 11 C 2.869996 3.571820 2.192580 2.114130 2.617880 12 H 2.569342 2.978585 2.135494 2.537054 2.353751 13 H 3.664330 4.362896 2.651944 2.369242 2.794873 14 C 2.832513 3.542862 3.224514 3.182787 4.121082 15 H 3.608086 4.317456 4.121082 3.960744 5.085804 16 H 2.514035 2.932909 3.182787 3.474167 3.960744 6 7 8 9 10 6 C 0.000000 7 H 1.071782 0.000000 8 H 1.054261 1.818134 0.000000 9 C 2.869996 3.664330 2.569342 0.000000 10 H 3.571820 4.362896 2.978585 1.075161 0.000000 11 C 3.284442 4.189831 3.250178 1.376843 2.123076 12 H 3.250178 4.035511 3.544388 2.102050 3.046464 13 H 4.189831 5.159383 4.035511 2.149674 2.479178 14 C 2.192580 2.651944 2.135494 1.383620 2.125662 15 H 2.617880 2.794873 2.353751 2.157129 2.482709 16 H 2.114130 2.369242 2.537054 2.110293 3.050333 11 12 13 14 15 11 C 0.000000 12 H 1.054261 0.000000 13 H 1.071782 1.818134 0.000000 14 C 2.405227 2.630542 3.387559 0.000000 15 H 3.387209 3.697823 4.293134 1.071506 0.000000 16 H 2.638021 2.424792 3.705567 1.050489 1.811112 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.013464 -0.634896 -1.402185 2 1 0 -0.716166 -0.980675 -2.112147 3 6 0 0.445948 -1.494642 -0.408103 4 1 0 1.232930 -1.203041 0.223685 5 1 0 0.125128 -2.515412 -0.351281 6 6 0 0.419334 0.680366 -1.434626 7 1 0 0.082739 1.365048 -2.187375 8 1 0 1.222567 0.984151 -0.823072 9 6 0 -0.013464 0.634896 1.402185 10 1 0 0.716166 0.980675 2.112147 11 6 0 -0.419334 -0.680366 1.434626 12 1 0 -1.222567 -0.984151 0.823072 13 1 0 -0.082739 -1.365048 2.187375 14 6 0 -0.445948 1.494642 0.408103 15 1 0 -0.125128 2.515412 0.351281 16 1 0 -1.232930 1.203041 -0.223685 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7532160 3.5846404 2.2734817 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 228.8426913106 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= 6.38D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jc6613\Desktop\Year 3 Labs\1C\ts_chair_berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.000423 0.003773 -0.000243 Ang= 0.44 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (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) = -231.573420134 A.U. after 10 cycles NFock= 10 Conv=0.84D-08 -V/T= 2.0009 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 0.010674666 -0.008464451 -0.002339982 2 1 -0.003068726 0.001182900 0.002304244 3 6 -0.003066124 0.007154930 0.001617307 4 1 0.027129512 -0.008501520 -0.008798409 5 1 0.000656778 -0.000693909 -0.002053396 6 6 0.002804365 -0.000564009 0.009671999 7 1 -0.000180227 -0.000039290 -0.000162470 8 1 0.023401115 -0.000166982 -0.013303249 9 6 -0.010674666 0.008464451 0.002339982 10 1 0.003068726 -0.001182900 -0.002304244 11 6 -0.002804365 0.000564009 -0.009671999 12 1 -0.023401115 0.000166982 0.013303249 13 1 0.000180227 0.000039290 0.000162470 14 6 0.003066124 -0.007154930 -0.001617307 15 1 -0.000656778 0.000693909 0.002053396 16 1 -0.027129512 0.008501520 0.008798409 ------------------------------------------------------------------- Cartesian Forces: Max 0.027129512 RMS 0.009100461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014655343 RMS 0.003866340 Search for a saddle point. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05529 0.00129 0.00783 0.01271 0.01378 Eigenvalues --- 0.01561 0.01616 0.01716 0.02232 0.02315 Eigenvalues --- 0.02666 0.02868 0.03136 0.03426 0.03792 Eigenvalues --- 0.04310 0.04849 0.05260 0.06701 0.07815 Eigenvalues --- 0.08033 0.08209 0.08866 0.10007 0.13068 Eigenvalues --- 0.13318 0.15846 0.19617 0.23547 0.29868 Eigenvalues --- 0.32454 0.34269 0.38353 0.38887 0.40328 Eigenvalues --- 0.40906 0.40946 0.40958 0.40989 0.41367 Eigenvalues --- 0.41851 0.49651 Eigenvectors required to have negative eigenvalues: R8 A15 A25 A9 A16 1 -0.22440 0.22051 0.22005 0.21792 -0.21640 A32 A28 R2 R15 R14 1 -0.21568 0.21239 -0.19933 0.19671 -0.19405 RFO step: Lambda0=2.328748589D-05 Lambda=-3.34682542D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.373 Iteration 1 RMS(Cart)= 0.03117761 RMS(Int)= 0.00071554 Iteration 2 RMS(Cart)= 0.00077749 RMS(Int)= 0.00026041 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00026041 ClnCor: largest displacement from symmetrization is 2.35D-02 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03176 0.00018 0.00000 0.00050 0.00050 2.03226 R2 2.61466 -0.00528 0.00000 -0.00137 -0.00139 2.61327 R3 2.60186 0.00317 0.00000 0.00114 0.00115 2.60300 R4 1.98514 -0.00038 0.00000 0.00081 0.00112 1.98625 R5 2.02485 0.00036 0.00000 0.00072 0.00072 2.02557 R6 4.03550 0.00682 0.00000 0.05372 0.07319 4.10869 R7 3.99513 0.00794 0.00000 0.05998 0.07445 4.06958 R8 4.79434 0.01466 0.00000 0.17073 0.18921 4.98354 R9 2.02537 0.00015 0.00000 0.00060 0.00060 2.02598 R10 1.99227 0.00226 0.00000 0.00111 0.00108 1.99334 R11 3.99513 0.01429 0.00000 0.09501 0.07445 4.06958 R12 4.03550 0.01316 0.00000 0.08732 0.07319 4.10869 R13 2.03176 0.00018 0.00000 0.00046 0.00050 2.03226 R14 2.60186 0.00301 0.00000 0.00483 0.00115 2.60300 R15 2.61466 -0.00512 0.00000 -0.00494 -0.00139 2.61327 R16 1.99227 -0.00219 0.00000 -0.00211 0.00108 1.99334 R17 2.02537 0.00015 0.00000 0.00058 0.00060 2.02598 R18 2.02485 0.00036 0.00000 0.00072 0.00072 2.02557 R19 1.98514 0.00393 0.00000 0.00397 0.00112 1.98625 A1 2.07911 -0.00050 0.00000 -0.00187 -0.00193 2.07718 A2 2.08485 -0.00080 0.00000 -0.00237 -0.00242 2.08243 A3 2.11574 0.00117 0.00000 0.00258 0.00250 2.11824 A4 2.08723 0.00005 0.00000 0.00238 0.00210 2.08933 A5 2.13704 0.00016 0.00000 -0.00405 -0.00439 2.13265 A6 1.59225 -0.00085 0.00000 -0.01266 -0.01517 1.57709 A7 2.04525 -0.00075 0.00000 -0.00624 -0.00679 2.03846 A8 1.53401 -0.00120 0.00000 -0.01474 -0.01359 1.52041 A9 1.39755 -0.00574 0.00000 -0.07503 -0.07597 1.32158 A10 2.13439 -0.00030 0.00000 -0.00451 -0.00488 2.12951 A11 2.07852 0.00048 0.00000 0.00258 0.00197 2.08049 A12 1.56309 -0.00088 0.00000 -0.01129 -0.00875 1.55434 A13 2.05173 -0.00091 0.00000 -0.00681 -0.00690 2.04483 A14 1.56970 -0.00293 0.00000 -0.02089 -0.02244 1.54726 A15 1.76394 0.00754 0.00000 0.07630 0.07515 1.83909 A16 1.37763 -0.00711 0.00000 -0.07526 -0.07470 1.30292 A17 2.08485 -0.00084 0.00000 -0.00380 -0.00242 2.08243 A18 2.07911 -0.00044 0.00000 0.00009 -0.00193 2.07718 A19 2.11574 0.00115 0.00000 0.00199 0.00250 2.11824 A20 1.56309 0.00084 0.00000 -0.00264 -0.00875 1.55434 A21 1.56970 -0.00318 0.00000 -0.02668 -0.02244 1.54726 A22 2.07852 0.00123 0.00000 0.00386 0.00197 2.08049 A23 2.13439 -0.00017 0.00000 -0.00391 -0.00488 2.12951 A24 2.05173 -0.00165 0.00000 -0.00840 -0.00690 2.04483 A25 1.37763 -0.00489 0.00000 -0.07093 -0.07470 1.30292 A26 1.59225 -0.00260 0.00000 -0.02065 -0.01517 1.57709 A27 1.53401 -0.00094 0.00000 -0.01040 -0.01359 1.52041 A28 1.74390 0.00754 0.00000 0.07883 0.07507 1.81897 A29 2.13704 0.00004 0.00000 -0.00403 -0.00439 2.13265 A30 2.08723 -0.00076 0.00000 0.00074 0.00210 2.08933 A31 2.04525 0.00007 0.00000 -0.00482 -0.00679 2.03846 A32 1.39755 -0.00800 0.00000 -0.08009 -0.07597 1.32158 D1 3.02499 -0.00209 0.00000 -0.02963 -0.02974 2.99525 D2 0.06532 0.00155 0.00000 0.02314 0.02322 0.08855 D3 -1.47552 0.00351 0.00000 0.04866 0.04885 -1.42667 D4 -0.20671 -0.00383 0.00000 -0.05124 -0.05122 -0.25793 D5 3.11681 -0.00019 0.00000 0.00153 0.00175 3.11856 D6 1.57597 0.00177 0.00000 0.02705 0.02737 1.60334 D7 -0.07298 -0.00143 0.00000 -0.02131 -0.02137 -0.09434 D8 -3.00366 0.00278 0.00000 0.02853 0.02864 -2.97503 D9 1.49165 -0.00545 0.00000 -0.05311 -0.05326 1.43840 D10 -3.12418 0.00030 0.00000 0.00035 0.00015 -3.12403 D11 0.22832 0.00451 0.00000 0.05018 0.05015 0.27847 D12 -1.55955 -0.00372 0.00000 -0.03145 -0.03174 -1.59129 D13 1.68632 0.00042 0.00000 0.01897 0.01951 1.70583 D14 -1.62778 -0.00294 0.00000 -0.03090 -0.03047 -1.65825 D15 -2.08196 0.00297 0.00000 0.01234 0.00879 -2.07317 D16 2.06455 0.00278 0.00000 0.01605 0.01239 2.07693 D17 -2.06880 0.00154 0.00000 0.01090 0.00914 -2.05966 D18 2.07997 0.00169 0.00000 0.01454 0.01333 2.09330 D19 -1.66162 -0.00274 0.00000 -0.02545 -0.02595 -1.68758 D20 1.68093 0.00121 0.00000 0.02183 0.02147 1.70240 D21 0.00917 0.00072 0.00000 0.00613 0.00857 0.01774 D22 2.06880 -0.00041 0.00000 -0.00481 -0.00914 2.05966 D23 -2.07997 -0.00068 0.00000 -0.00905 -0.01333 -2.09330 D24 -0.01857 -0.00148 0.00000 -0.01276 -0.01796 -0.03653 D25 2.08196 -0.00185 0.00000 -0.00632 -0.00879 2.07317 D26 -2.06455 -0.00173 0.00000 -0.00975 -0.01239 -2.07693 D27 -0.01838 -0.00147 0.00000 -0.01267 -0.01778 -0.03616 D28 -1.49165 0.00500 0.00000 0.05592 0.05326 -1.43840 D29 3.00366 -0.00173 0.00000 -0.02574 -0.02864 2.97503 D30 0.07298 0.00177 0.00000 0.02274 0.02137 0.09434 D31 1.55955 0.00328 0.00000 0.03367 0.03174 1.59129 D32 -0.22832 -0.00346 0.00000 -0.04799 -0.05015 -0.27847 D33 3.12418 0.00005 0.00000 0.00048 -0.00015 3.12403 D34 1.47552 -0.00397 0.00000 -0.04688 -0.04885 1.42667 D35 -0.06532 -0.00120 0.00000 -0.02143 -0.02322 -0.08855 D36 -3.02499 0.00315 0.00000 0.03250 0.02974 -2.99525 D37 -1.57597 -0.00223 0.00000 -0.02449 -0.02737 -1.60334 D38 -3.11681 0.00054 0.00000 0.00096 -0.00175 -3.11856 D39 0.20671 0.00488 0.00000 0.05489 0.05122 0.25793 D40 1.66162 0.00265 0.00000 0.02895 0.02595 1.68758 D41 -1.68093 -0.00054 0.00000 -0.01679 -0.02147 -1.70240 D42 0.00913 0.00071 0.00000 0.00607 0.00849 0.01762 D43 -1.68632 -0.00053 0.00000 -0.01666 -0.01951 -1.70583 D44 1.62778 0.00359 0.00000 0.03443 0.03047 1.65825 Item Value Threshold Converged? Maximum Force 0.014655 0.000450 NO RMS Force 0.003866 0.000300 NO Maximum Displacement 0.094715 0.001800 NO RMS Displacement 0.031378 0.001200 NO Predicted change in Energy=-1.219010D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.021224 -0.623803 -1.370556 2 1 0 -0.730877 -0.958665 -2.062476 3 6 0 0.455080 -1.487603 -0.381623 4 1 0 1.278699 -1.223938 0.215791 5 1 0 0.126167 -2.506404 -0.328677 6 6 0 0.434106 0.689809 -1.406879 7 1 0 0.091958 1.372474 -2.159411 8 1 0 1.272688 0.981650 -0.837426 9 6 0 -0.021224 0.623803 1.370556 10 1 0 0.730877 0.958665 2.062476 11 6 0 -0.434106 -0.689809 1.406879 12 1 0 -1.272688 -0.981650 0.837426 13 1 0 -0.091958 -1.372474 2.159411 14 6 0 -0.455080 1.487603 0.381623 15 1 0 -0.126167 2.506404 0.328677 16 1 0 -1.278699 1.223938 -0.215791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075426 0.000000 3 C 1.382885 2.124038 0.000000 4 H 2.111374 3.049469 1.051080 0.000000 5 H 2.154232 2.477112 1.071888 1.808175 0.000000 6 C 1.377450 2.122371 2.406806 2.647418 3.387201 7 H 2.147653 2.473996 3.387097 3.713662 4.289342 8 H 2.104250 3.046283 2.640729 2.444160 3.706732 9 C 3.011979 3.846235 2.784786 2.537208 3.564732 10 H 3.846235 4.777877 3.468993 2.911032 4.253233 11 C 2.815285 3.492389 2.150783 2.153528 2.574117 12 H 2.584076 2.950173 2.174224 2.637178 2.375177 13 H 3.610261 4.289964 2.601799 2.382944 2.742983 14 C 2.784786 3.468993 3.203559 3.222723 4.098106 15 H 3.564732 4.253233 4.098106 3.987711 5.062019 16 H 2.537208 2.911032 3.222723 3.566320 3.987711 6 7 8 9 10 6 C 0.000000 7 H 1.072101 0.000000 8 H 1.054831 1.815079 0.000000 9 C 2.815285 3.610261 2.584076 0.000000 10 H 3.492389 4.289964 2.950173 1.075426 0.000000 11 C 3.251826 4.153093 3.277778 1.377450 2.122371 12 H 3.277778 4.047862 3.624723 2.104250 3.046283 13 H 4.153093 5.120623 4.047862 2.147653 2.473996 14 C 2.150783 2.601799 2.174224 1.382885 2.124038 15 H 2.574117 2.742983 2.375177 2.154232 2.477112 16 H 2.153528 2.382944 2.637178 2.111374 3.049469 11 12 13 14 15 11 C 0.000000 12 H 1.054831 0.000000 13 H 1.072101 1.815079 0.000000 14 C 2.406806 2.640729 3.387097 0.000000 15 H 3.387201 3.706732 4.289342 1.071888 0.000000 16 H 2.647418 2.444160 3.713662 1.051080 1.808175 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.021224 -0.623803 -1.370556 2 1 0 -0.730877 -0.958665 -2.062476 3 6 0 0.455080 -1.487603 -0.381623 4 1 0 1.278699 -1.223938 0.215791 5 1 0 0.126167 -2.506404 -0.328677 6 6 0 0.434106 0.689809 -1.406879 7 1 0 0.091958 1.372474 -2.159411 8 1 0 1.272688 0.981650 -0.837426 9 6 0 -0.021224 0.623803 1.370556 10 1 0 0.730877 0.958665 2.062476 11 6 0 -0.434106 -0.689809 1.406879 12 1 0 -1.272688 -0.981650 0.837426 13 1 0 -0.091958 -1.372474 2.159411 14 6 0 -0.455080 1.487603 0.381623 15 1 0 -0.126167 2.506404 0.328677 16 1 0 -1.278699 1.223938 -0.215791 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7163332 3.7127419 2.3294533 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 229.9467475499 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= 6.58D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jc6613\Desktop\Year 3 Labs\1C\ts_chair_berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.000327 0.003930 -0.000308 Ang= 0.45 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (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) = -231.585414176 A.U. after 10 cycles NFock= 10 Conv=0.81D-08 -V/T= 2.0009 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 0.010369143 -0.008732194 -0.005474441 2 1 -0.003030947 0.001293750 0.002526157 3 6 -0.004152254 0.007355239 0.004485348 4 1 0.025378507 -0.007781077 -0.008205639 5 1 0.000753921 -0.000747529 -0.002299038 6 6 0.001271214 0.000518616 0.011252917 7 1 0.000152799 -0.000257587 -0.000571365 8 1 0.021663385 -0.000281611 -0.012206749 9 6 -0.010369143 0.008732194 0.005474441 10 1 0.003030947 -0.001293750 -0.002526157 11 6 -0.001271214 -0.000518616 -0.011252917 12 1 -0.021663385 0.000281611 0.012206749 13 1 -0.000152799 0.000257587 0.000571365 14 6 0.004152254 -0.007355239 -0.004485348 15 1 -0.000753921 0.000747529 0.002299038 16 1 -0.025378507 0.007781077 0.008205639 ------------------------------------------------------------------- Cartesian Forces: Max 0.025378507 RMS 0.008775238 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013507351 RMS 0.003552702 Search for a saddle point. Step number 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05505 0.00427 0.00780 0.01265 0.01370 Eigenvalues --- 0.01560 0.01616 0.01736 0.02223 0.02304 Eigenvalues --- 0.02650 0.02866 0.03139 0.03497 0.03753 Eigenvalues --- 0.04287 0.04736 0.05145 0.06597 0.07787 Eigenvalues --- 0.07951 0.08087 0.08668 0.09866 0.13025 Eigenvalues --- 0.13276 0.15735 0.19464 0.23489 0.29112 Eigenvalues --- 0.31819 0.34044 0.38433 0.38811 0.40303 Eigenvalues --- 0.40904 0.40943 0.40952 0.40986 0.41365 Eigenvalues --- 0.41836 0.49651 Eigenvectors required to have negative eigenvalues: A25 A15 A9 R8 A16 1 0.22010 0.21862 0.21771 -0.21661 -0.21412 A32 A28 R2 R15 R14 1 -0.21312 0.21013 -0.20003 0.19737 -0.19446 RFO step: Lambda0=9.895900248D-06 Lambda=-2.94738192D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.401 Iteration 1 RMS(Cart)= 0.03066727 RMS(Int)= 0.00075162 Iteration 2 RMS(Cart)= 0.00077699 RMS(Int)= 0.00028258 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00028258 ClnCor: largest displacement from symmetrization is 2.21D-02 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03226 0.00009 0.00000 0.00023 0.00023 2.03249 R2 2.61327 -0.00390 0.00000 -0.00037 -0.00039 2.61289 R3 2.60300 0.00313 0.00000 0.00248 0.00248 2.60548 R4 1.98625 0.00031 0.00000 0.00338 0.00371 1.98996 R5 2.02557 0.00037 0.00000 0.00097 0.00097 2.02655 R6 4.10869 0.00571 0.00000 0.05541 0.07348 4.18217 R7 4.06958 0.00695 0.00000 0.06307 0.07596 4.14554 R8 4.98354 0.01351 0.00000 0.17047 0.18804 5.17158 R9 2.02598 0.00019 0.00000 0.00085 0.00085 2.02682 R10 1.99334 0.00280 0.00000 0.00329 0.00326 1.99660 R11 4.06958 0.01287 0.00000 0.09492 0.07596 4.14554 R12 4.10869 0.01163 0.00000 0.08599 0.07348 4.18217 R13 2.03226 0.00009 0.00000 0.00020 0.00023 2.03249 R14 2.60300 0.00300 0.00000 0.00488 0.00248 2.60548 R15 2.61327 -0.00378 0.00000 -0.00260 -0.00039 2.61289 R16 1.99334 -0.00156 0.00000 0.00028 0.00326 1.99660 R17 2.02598 0.00019 0.00000 0.00085 0.00085 2.02682 R18 2.02557 0.00037 0.00000 0.00094 0.00097 2.02655 R19 1.98625 0.00455 0.00000 0.00646 0.00371 1.98996 A1 2.07718 -0.00017 0.00000 -0.00073 -0.00083 2.07635 A2 2.08243 -0.00048 0.00000 -0.00148 -0.00156 2.08088 A3 2.11824 0.00047 0.00000 -0.00051 -0.00067 2.11757 A4 2.08933 0.00023 0.00000 0.00080 0.00030 2.08963 A5 2.13265 -0.00023 0.00000 -0.00541 -0.00580 2.12685 A6 1.57709 -0.00062 0.00000 -0.00945 -0.01214 1.56494 A7 2.03846 -0.00076 0.00000 -0.00710 -0.00777 2.03068 A8 1.52041 -0.00101 0.00000 -0.01209 -0.01099 1.50943 A9 1.32158 -0.00557 0.00000 -0.07524 -0.07651 1.24507 A10 2.12951 -0.00053 0.00000 -0.00585 -0.00625 2.12326 A11 2.08049 0.00043 0.00000 0.00133 0.00053 2.08102 A12 1.55434 -0.00075 0.00000 -0.00901 -0.00650 1.54784 A13 2.04483 -0.00085 0.00000 -0.00797 -0.00819 2.03663 A14 1.54726 -0.00243 0.00000 -0.01735 -0.01870 1.52856 A15 1.83909 0.00702 0.00000 0.07645 0.07509 1.91418 A16 1.30292 -0.00661 0.00000 -0.07566 -0.07478 1.22814 A17 2.08243 -0.00053 0.00000 -0.00271 -0.00156 2.08088 A18 2.07718 -0.00012 0.00000 0.00088 -0.00083 2.07635 A19 2.11824 0.00046 0.00000 -0.00095 -0.00067 2.11757 A20 1.55434 0.00075 0.00000 -0.00085 -0.00650 1.54784 A21 1.54726 -0.00267 0.00000 -0.02257 -0.01870 1.52856 A22 2.08049 0.00118 0.00000 0.00219 0.00053 2.08102 A23 2.12951 -0.00046 0.00000 -0.00506 -0.00625 2.12326 A24 2.04483 -0.00153 0.00000 -0.00913 -0.00819 2.03663 A25 1.30292 -0.00474 0.00000 -0.07078 -0.07478 1.22814 A26 1.57709 -0.00216 0.00000 -0.01717 -0.01214 1.56494 A27 1.52041 -0.00076 0.00000 -0.00796 -0.01099 1.50943 A28 1.81897 0.00703 0.00000 0.07963 0.07556 1.89453 A29 2.13265 -0.00031 0.00000 -0.00566 -0.00580 2.12685 A30 2.08933 -0.00055 0.00000 -0.00028 0.00030 2.08963 A31 2.03846 -0.00003 0.00000 -0.00617 -0.00777 2.03068 A32 1.32158 -0.00748 0.00000 -0.08078 -0.07651 1.24507 D1 2.99525 -0.00213 0.00000 -0.03085 -0.03093 2.96431 D2 0.08855 0.00186 0.00000 0.02966 0.02971 0.11826 D3 -1.42667 0.00344 0.00000 0.04975 0.05006 -1.37662 D4 -0.25793 -0.00413 0.00000 -0.05936 -0.05933 -0.31726 D5 3.11856 -0.00014 0.00000 0.00114 0.00131 3.11987 D6 1.60334 0.00144 0.00000 0.02123 0.02165 1.62500 D7 -0.09434 -0.00176 0.00000 -0.02813 -0.02817 -0.12251 D8 -2.97503 0.00267 0.00000 0.02935 0.02942 -2.94561 D9 1.43840 -0.00508 0.00000 -0.05401 -0.05393 1.38447 D10 -3.12403 0.00023 0.00000 0.00043 0.00026 -3.12377 D11 0.27847 0.00465 0.00000 0.05791 0.05784 0.33632 D12 -1.59129 -0.00309 0.00000 -0.02545 -0.02550 -1.61679 D13 1.70583 0.00095 0.00000 0.02484 0.02530 1.73113 D14 -1.65825 -0.00277 0.00000 -0.03231 -0.03191 -1.69015 D15 -2.07317 0.00232 0.00000 0.01060 0.00693 -2.06623 D16 2.07693 0.00249 0.00000 0.01520 0.01156 2.08849 D17 -2.05966 0.00102 0.00000 0.00844 0.00622 -2.05345 D18 2.09330 0.00142 0.00000 0.01269 0.01133 2.10462 D19 -1.68758 -0.00286 0.00000 -0.03034 -0.03079 -1.71837 D20 1.70240 0.00132 0.00000 0.02415 0.02378 1.72618 D21 0.01774 0.00061 0.00000 0.00530 0.00771 0.02545 D22 2.05966 -0.00008 0.00000 -0.00220 -0.00622 2.05345 D23 -2.09330 -0.00051 0.00000 -0.00711 -0.01133 -2.10462 D24 -0.03653 -0.00129 0.00000 -0.01155 -0.01668 -0.05320 D25 2.07317 -0.00138 0.00000 -0.00428 -0.00693 2.06623 D26 -2.07693 -0.00156 0.00000 -0.00880 -0.01156 -2.08849 D27 -0.03616 -0.00128 0.00000 -0.01150 -0.01652 -0.05269 D28 -1.43840 0.00473 0.00000 0.05592 0.05393 -1.38447 D29 2.97503 -0.00182 0.00000 -0.02650 -0.02942 2.94561 D30 0.09434 0.00206 0.00000 0.02896 0.02817 0.12251 D31 1.59129 0.00275 0.00000 0.02688 0.02550 1.61679 D32 -0.27847 -0.00380 0.00000 -0.05554 -0.05784 -0.33632 D33 3.12403 0.00008 0.00000 -0.00008 -0.00026 3.12377 D34 1.42667 -0.00381 0.00000 -0.04869 -0.05006 1.37662 D35 -0.08855 -0.00156 0.00000 -0.02862 -0.02971 -0.11826 D36 -2.99525 0.00299 0.00000 0.03376 0.03093 -2.96431 D37 -1.60334 -0.00181 0.00000 -0.01951 -0.02165 -1.62500 D38 -3.11856 0.00044 0.00000 0.00056 -0.00131 -3.11987 D39 0.25793 0.00499 0.00000 0.06294 0.05933 0.31726 D40 1.68758 0.00287 0.00000 0.03295 0.03079 1.71837 D41 -1.70240 -0.00070 0.00000 -0.01934 -0.02378 -1.72618 D42 0.01762 0.00059 0.00000 0.00522 0.00759 0.02522 D43 -1.70583 -0.00096 0.00000 -0.02313 -0.02530 -1.73113 D44 1.65825 0.00338 0.00000 0.03595 0.03191 1.69015 Item Value Threshold Converged? Maximum Force 0.013507 0.000450 NO RMS Force 0.003553 0.000300 NO Maximum Displacement 0.092825 0.001800 NO RMS Displacement 0.030895 0.001200 NO Predicted change in Energy=-1.132404D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.029577 -0.613667 -1.341704 2 1 0 -0.745076 -0.936683 -2.014294 3 6 0 0.463523 -1.479501 -0.354879 4 1 0 1.323721 -1.244072 0.205059 5 1 0 0.128151 -2.496989 -0.307015 6 6 0 0.448251 0.699488 -1.378078 7 1 0 0.102428 1.379853 -2.131650 8 1 0 1.321809 0.977295 -0.852689 9 6 0 -0.029577 0.613667 1.341704 10 1 0 0.745076 0.936683 2.014294 11 6 0 -0.448251 -0.699488 1.378078 12 1 0 -1.321809 -0.977295 0.852689 13 1 0 -0.102428 -1.379853 2.131650 14 6 0 -0.463523 1.479501 0.354879 15 1 0 -0.128151 2.496989 0.307015 16 1 0 -1.323721 1.244072 -0.205059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075548 0.000000 3 C 1.382679 2.123446 0.000000 4 H 2.112983 3.049580 1.053042 0.000000 5 H 2.151093 2.472222 1.072403 1.805937 0.000000 6 C 1.378763 2.122701 2.407315 2.655221 3.386312 7 H 2.145563 2.469489 3.385736 3.719778 4.284841 8 H 2.107168 3.047072 2.649588 2.460347 3.713924 9 C 2.951360 3.765401 2.739141 2.564093 3.524107 10 H 3.765401 4.686104 3.395615 2.892033 4.190367 11 C 2.762770 3.413583 2.107817 2.193726 2.530373 12 H 2.602659 2.924699 2.213107 2.736682 2.399327 13 H 3.559305 4.218797 2.552069 2.400852 2.692256 14 C 2.739141 3.395615 3.181017 3.261065 4.074390 15 H 3.524107 4.190367 4.074390 4.014209 5.038109 16 H 2.564093 2.892033 3.261065 3.656230 4.014209 6 7 8 9 10 6 C 0.000000 7 H 1.072549 0.000000 8 H 1.056557 1.812370 0.000000 9 C 2.762770 3.559305 2.602659 0.000000 10 H 3.413583 4.218797 2.924699 1.075548 0.000000 11 C 3.218268 4.116442 3.304699 1.378763 2.122701 12 H 3.304699 4.060896 3.703708 2.107168 3.047072 13 H 4.116442 5.082683 4.060896 2.145563 2.469489 14 C 2.107817 2.552069 2.213107 1.382679 2.123446 15 H 2.530373 2.692256 2.399327 2.151093 2.472222 16 H 2.193726 2.400852 2.736682 2.112983 3.049580 11 12 13 14 15 11 C 0.000000 12 H 1.056557 0.000000 13 H 1.072549 1.812370 0.000000 14 C 2.407315 2.649588 3.385736 0.000000 15 H 3.386312 3.713924 4.284841 1.072403 0.000000 16 H 2.655221 2.460347 3.719778 1.053042 1.805937 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.029577 -0.613667 -1.341704 2 1 0 -0.745076 -0.936683 -2.014294 3 6 0 0.463523 -1.479501 -0.354879 4 1 0 1.323721 -1.244072 0.205059 5 1 0 0.128151 -2.496989 -0.307015 6 6 0 0.448251 0.699488 -1.378078 7 1 0 0.102428 1.379853 -2.131650 8 1 0 1.321809 0.977295 -0.852689 9 6 0 -0.029577 0.613667 1.341704 10 1 0 0.745076 0.936683 2.014294 11 6 0 -0.448251 -0.699488 1.378078 12 1 0 -1.321809 -0.977295 0.852689 13 1 0 -0.102428 -1.379853 2.131650 14 6 0 -0.463523 1.479501 0.354879 15 1 0 -0.128151 2.496989 0.307015 16 1 0 -1.323721 1.244072 -0.205059 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6845810 3.8415483 2.3855736 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 231.0401162563 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= 6.81D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jc6613\Desktop\Year 3 Labs\1C\ts_chair_berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.000229 0.004047 -0.000378 Ang= 0.47 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (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) = -231.596456155 A.U. after 10 cycles NFock= 10 Conv=0.70D-08 -V/T= 2.0009 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 0.010018979 -0.008593435 -0.008261986 2 1 -0.002853923 0.001336694 0.002619173 3 6 -0.004803915 0.006936771 0.006235860 4 1 0.022401920 -0.006916014 -0.007395622 5 1 0.000830660 -0.000780082 -0.002464732 6 6 -0.000084984 0.001044104 0.011491722 7 1 0.000427634 -0.000446588 -0.000931764 8 1 0.018918178 -0.000321435 -0.010758675 9 6 -0.010018979 0.008593435 0.008261986 10 1 0.002853923 -0.001336694 -0.002619173 11 6 0.000084984 -0.001044104 -0.011491722 12 1 -0.018918178 0.000321435 0.010758675 13 1 -0.000427634 0.000446588 0.000931764 14 6 0.004803915 -0.006936771 -0.006235860 15 1 -0.000830660 0.000780082 0.002464732 16 1 -0.022401920 0.006916014 0.007395622 ------------------------------------------------------------------- Cartesian Forces: Max 0.022401920 RMS 0.008137528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011640423 RMS 0.003097437 Search for a saddle point. Step number 10 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05476 0.00771 0.00800 0.01257 0.01359 Eigenvalues --- 0.01557 0.01616 0.01765 0.02212 0.02289 Eigenvalues --- 0.02633 0.02859 0.03130 0.03601 0.03725 Eigenvalues --- 0.04253 0.04602 0.05011 0.06471 0.07767 Eigenvalues --- 0.07855 0.07964 0.08453 0.09692 0.12959 Eigenvalues --- 0.13216 0.15604 0.19282 0.23414 0.28231 Eigenvalues --- 0.31080 0.33788 0.38500 0.38727 0.40275 Eigenvalues --- 0.40902 0.40940 0.40945 0.40983 0.41362 Eigenvalues --- 0.41821 0.49660 Eigenvectors required to have negative eigenvalues: A25 A15 A9 A16 A32 1 0.21965 0.21744 0.21691 -0.21262 -0.21129 A28 R8 R2 R15 R14 1 0.20857 -0.20712 -0.20060 0.19790 -0.19481 RFO step: Lambda0=4.090749146D-06 Lambda=-2.35704745D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.450 Iteration 1 RMS(Cart)= 0.02860463 RMS(Int)= 0.00078055 Iteration 2 RMS(Cart)= 0.00074288 RMS(Int)= 0.00032572 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00032572 ClnCor: largest displacement from symmetrization is 2.01D-02 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03249 0.00002 0.00000 -0.00005 -0.00005 2.03244 R2 2.61289 -0.00246 0.00000 0.00102 0.00101 2.61390 R3 2.60548 0.00292 0.00000 0.00380 0.00380 2.60929 R4 1.98996 0.00100 0.00000 0.00643 0.00676 1.99672 R5 2.02655 0.00037 0.00000 0.00128 0.00128 2.02782 R6 4.18217 0.00487 0.00000 0.06165 0.07714 4.25930 R7 4.14554 0.00614 0.00000 0.07111 0.08192 4.22746 R8 5.17158 0.01164 0.00000 0.17099 0.18639 5.35797 R9 2.02682 0.00023 0.00000 0.00116 0.00116 2.02798 R10 1.99660 0.00321 0.00000 0.00573 0.00569 2.00229 R11 4.14554 0.01131 0.00000 0.09805 0.08192 4.22746 R12 4.18217 0.01004 0.00000 0.08760 0.07714 4.25930 R13 2.03249 0.00002 0.00000 -0.00007 -0.00005 2.03244 R14 2.60548 0.00282 0.00000 0.00521 0.00380 2.60929 R15 2.61289 -0.00236 0.00000 -0.00021 0.00101 2.61390 R16 1.99660 -0.00077 0.00000 0.00323 0.00569 2.00229 R17 2.02682 0.00023 0.00000 0.00119 0.00116 2.02798 R18 2.02655 0.00037 0.00000 0.00122 0.00128 2.02782 R19 1.98996 0.00489 0.00000 0.00911 0.00676 1.99672 A1 2.07635 0.00008 0.00000 0.00002 -0.00017 2.07617 A2 2.08088 -0.00023 0.00000 -0.00095 -0.00111 2.07976 A3 2.11757 -0.00012 0.00000 -0.00372 -0.00401 2.11355 A4 2.08963 0.00035 0.00000 -0.00127 -0.00204 2.08759 A5 2.12685 -0.00056 0.00000 -0.00752 -0.00800 2.11885 A6 1.56494 -0.00023 0.00000 -0.00392 -0.00668 1.55827 A7 2.03068 -0.00076 0.00000 -0.00840 -0.00925 2.02143 A8 1.50943 -0.00066 0.00000 -0.00775 -0.00662 1.50280 A9 1.24507 -0.00469 0.00000 -0.07286 -0.07427 1.17080 A10 2.12326 -0.00073 0.00000 -0.00766 -0.00812 2.11514 A11 2.08102 0.00035 0.00000 -0.00047 -0.00151 2.07951 A12 1.54784 -0.00040 0.00000 -0.00436 -0.00191 1.54593 A13 2.03663 -0.00077 0.00000 -0.00949 -0.00989 2.02674 A14 1.52856 -0.00177 0.00000 -0.01191 -0.01314 1.51541 A15 1.91418 0.00584 0.00000 0.07315 0.07172 1.98590 A16 1.22814 -0.00549 0.00000 -0.07273 -0.07168 1.15646 A17 2.08088 -0.00027 0.00000 -0.00204 -0.00111 2.07976 A18 2.07635 0.00013 0.00000 0.00135 -0.00017 2.07617 A19 2.11757 -0.00012 0.00000 -0.00403 -0.00401 2.11355 A20 1.54784 0.00084 0.00000 0.00304 -0.00191 1.54593 A21 1.52856 -0.00198 0.00000 -0.01669 -0.01314 1.51541 A22 2.08102 0.00105 0.00000 0.00037 -0.00151 2.07951 A23 2.12326 -0.00067 0.00000 -0.00688 -0.00812 2.11514 A24 2.03663 -0.00138 0.00000 -0.01040 -0.00989 2.02674 A25 1.22814 -0.00395 0.00000 -0.06791 -0.07168 1.15646 A26 1.56494 -0.00150 0.00000 -0.01104 -0.00668 1.55827 A27 1.50943 -0.00045 0.00000 -0.00375 -0.00662 1.50280 A28 1.89453 0.00587 0.00000 0.07729 0.07343 1.96796 A29 2.12685 -0.00062 0.00000 -0.00784 -0.00800 2.11885 A30 2.08963 -0.00038 0.00000 -0.00221 -0.00204 2.08759 A31 2.03068 -0.00011 0.00000 -0.00773 -0.00925 2.02143 A32 1.24507 -0.00626 0.00000 -0.07818 -0.07427 1.17080 D1 2.96431 -0.00190 0.00000 -0.03119 -0.03122 2.93309 D2 0.11826 0.00212 0.00000 0.03903 0.03904 0.15730 D3 -1.37662 0.00300 0.00000 0.05021 0.05049 -1.32613 D4 -0.31726 -0.00417 0.00000 -0.06987 -0.06980 -0.38706 D5 3.11987 -0.00015 0.00000 0.00034 0.00047 3.12034 D6 1.62500 0.00074 0.00000 0.01153 0.01191 1.63691 D7 -0.12251 -0.00203 0.00000 -0.03757 -0.03758 -0.16009 D8 -2.94561 0.00230 0.00000 0.02861 0.02862 -2.91699 D9 1.38447 -0.00432 0.00000 -0.05381 -0.05363 1.33084 D10 -3.12377 0.00022 0.00000 0.00113 0.00100 -3.12277 D11 0.33632 0.00454 0.00000 0.06731 0.06719 0.40351 D12 -1.61679 -0.00207 0.00000 -0.01511 -0.01505 -1.63184 D13 1.73113 0.00130 0.00000 0.03154 0.03195 1.76308 D14 -1.69015 -0.00249 0.00000 -0.03485 -0.03439 -1.72455 D15 -2.06623 0.00171 0.00000 0.00883 0.00491 -2.06132 D16 2.08849 0.00222 0.00000 0.01573 0.01206 2.10056 D17 -2.05345 0.00059 0.00000 0.00599 0.00349 -2.04995 D18 2.10462 0.00122 0.00000 0.01220 0.01073 2.11536 D19 -1.71837 -0.00282 0.00000 -0.03572 -0.03605 -1.75442 D20 1.72618 0.00130 0.00000 0.02700 0.02664 1.75282 D21 0.02545 0.00052 0.00000 0.00481 0.00726 0.03272 D22 2.05345 0.00020 0.00000 0.00036 -0.00349 2.04995 D23 -2.10462 -0.00040 0.00000 -0.00641 -0.01073 -2.11536 D24 -0.05320 -0.00110 0.00000 -0.01097 -0.01620 -0.06940 D25 2.06623 -0.00091 0.00000 -0.00233 -0.00491 2.06132 D26 -2.08849 -0.00140 0.00000 -0.00918 -0.01206 -2.10056 D27 -0.05269 -0.00109 0.00000 -0.01097 -0.01609 -0.06878 D28 -1.38447 0.00404 0.00000 0.05500 0.05363 -1.33084 D29 2.94561 -0.00163 0.00000 -0.02611 -0.02862 2.91699 D30 0.12251 0.00227 0.00000 0.03768 0.03758 0.16009 D31 1.61679 0.00179 0.00000 0.01592 0.01505 1.63184 D32 -0.33632 -0.00387 0.00000 -0.06518 -0.06719 -0.40351 D33 3.12377 0.00003 0.00000 -0.00140 -0.00100 3.12277 D34 1.37662 -0.00331 0.00000 -0.04966 -0.05049 1.32613 D35 -0.11826 -0.00187 0.00000 -0.03878 -0.03904 -0.15730 D36 -2.96431 0.00258 0.00000 0.03369 0.03122 -2.93309 D37 -1.62500 -0.00104 0.00000 -0.01042 -0.01191 -1.63691 D38 -3.11987 0.00039 0.00000 0.00046 -0.00047 -3.12034 D39 0.31726 0.00484 0.00000 0.07293 0.06980 0.38706 D40 1.71837 0.00287 0.00000 0.03749 0.03605 1.75442 D41 -1.72618 -0.00075 0.00000 -0.02267 -0.02664 -1.75282 D42 0.02522 0.00050 0.00000 0.00473 0.00714 0.03235 D43 -1.73113 -0.00127 0.00000 -0.03041 -0.03195 -1.76308 D44 1.69015 0.00303 0.00000 0.03825 0.03439 1.72455 Item Value Threshold Converged? Maximum Force 0.011640 0.000450 NO RMS Force 0.003097 0.000300 NO Maximum Displacement 0.088994 0.001800 NO RMS Displacement 0.028821 0.001200 NO Predicted change in Energy=-9.828170D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.039888 -0.606185 -1.319526 2 1 0 -0.757238 -0.916596 -1.971436 3 6 0 0.471390 -1.471408 -0.330346 4 1 0 1.367639 -1.264566 0.189651 5 1 0 0.131727 -2.488511 -0.290008 6 6 0 0.461616 0.708233 -1.351042 7 1 0 0.114407 1.385291 -2.107819 8 1 0 1.368903 0.970763 -0.870846 9 6 0 -0.039888 0.606185 1.319526 10 1 0 0.757238 0.916596 1.971436 11 6 0 -0.461616 -0.708233 1.351042 12 1 0 -1.368903 -0.970763 0.870846 13 1 0 -0.114407 -1.385291 2.107819 14 6 0 -0.471390 1.471408 0.330346 15 1 0 -0.131727 2.488511 0.290008 16 1 0 -1.367639 1.264566 -0.189651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075524 0.000000 3 C 1.383214 2.123798 0.000000 4 H 2.115184 3.050653 1.056618 0.000000 5 H 2.147438 2.467463 1.073078 1.804325 0.000000 6 C 1.380776 2.123808 2.406813 2.662057 3.384345 7 H 2.143114 2.465167 3.383427 3.724339 4.279144 8 H 2.110536 3.048589 2.657418 2.474137 3.719483 9 C 2.905305 3.696469 2.701828 2.599511 3.492448 10 H 3.696469 4.604396 3.329035 2.881807 4.135232 11 C 2.719164 3.342105 2.068817 2.237076 2.492888 12 H 2.629703 2.907857 2.253927 2.835314 2.429615 13 H 3.518167 4.156107 2.509028 2.427014 2.650895 14 C 2.701828 3.329035 3.159987 3.299603 4.053338 15 H 3.492448 4.135232 4.053338 4.042741 5.017626 16 H 2.599511 2.881807 3.299603 3.744613 4.042741 6 7 8 9 10 6 C 0.000000 7 H 1.073160 0.000000 8 H 1.059566 1.809888 0.000000 9 C 2.719164 3.518167 2.629703 0.000000 10 H 3.342105 4.156107 2.907857 1.075524 0.000000 11 C 3.187475 4.083915 3.332659 1.380776 2.123808 12 H 3.332659 4.077210 3.781348 2.110536 3.048589 13 H 4.083915 5.049760 4.077210 2.143114 2.465167 14 C 2.068817 2.509028 2.253927 1.383214 2.123798 15 H 2.492888 2.650895 2.429615 2.147438 2.467463 16 H 2.237076 2.427014 2.835314 2.115184 3.050653 11 12 13 14 15 11 C 0.000000 12 H 1.059566 0.000000 13 H 1.073160 1.809888 0.000000 14 C 2.406813 2.657418 3.383427 0.000000 15 H 3.384345 3.719483 4.279144 1.073078 0.000000 16 H 2.662057 2.474137 3.724339 1.056618 1.804325 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.039888 -0.606185 -1.319526 2 1 0 -0.757238 -0.916596 -1.971436 3 6 0 0.471390 -1.471408 -0.330346 4 1 0 1.367639 -1.264566 0.189651 5 1 0 0.131727 -2.488511 -0.290008 6 6 0 0.461616 0.708233 -1.351042 7 1 0 0.114407 1.385291 -2.107819 8 1 0 1.368903 0.970763 -0.870846 9 6 0 -0.039888 0.606185 1.319526 10 1 0 0.757238 0.916596 1.971436 11 6 0 -0.461616 -0.708233 1.351042 12 1 0 -1.368903 -0.970763 0.870846 13 1 0 -0.114407 -1.385291 2.107819 14 6 0 -0.471390 1.471408 0.330346 15 1 0 -0.131727 2.488511 0.290008 16 1 0 -1.367639 1.264566 -0.189651 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6592547 3.9510235 2.4339324 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 231.9164576814 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= 7.00D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jc6613\Desktop\Year 3 Labs\1C\ts_chair_berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.000144 0.004085 -0.000480 Ang= 0.47 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (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) = -231.605977293 A.U. after 10 cycles NFock= 10 Conv=0.42D-08 -V/T= 2.0010 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 0.009093198 -0.007752243 -0.009658247 2 1 -0.002486301 0.001257510 0.002480389 3 6 -0.004672304 0.005716524 0.006511150 4 1 0.017931335 -0.005738643 -0.006142628 5 1 0.000798290 -0.000744936 -0.002409178 6 6 -0.000977732 0.001053457 0.010108145 7 1 0.000561508 -0.000547631 -0.001124645 8 1 0.015019639 -0.000193410 -0.008730946 9 6 -0.009093198 0.007752243 0.009658247 10 1 0.002486301 -0.001257510 -0.002480389 11 6 0.000977732 -0.001053457 -0.010108145 12 1 -0.015019639 0.000193410 0.008730946 13 1 -0.000561508 0.000547631 0.001124645 14 6 0.004672304 -0.005716524 -0.006511150 15 1 -0.000798290 0.000744936 0.002409178 16 1 -0.017931335 0.005738643 0.006142628 ------------------------------------------------------------------- Cartesian Forces: Max 0.017931335 RMS 0.006934379 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009299666 RMS 0.002484094 Search for a saddle point. Step number 11 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05442 0.00770 0.01133 0.01247 0.01346 Eigenvalues --- 0.01555 0.01615 0.01791 0.02198 0.02270 Eigenvalues --- 0.02616 0.02851 0.03111 0.03604 0.03795 Eigenvalues --- 0.04202 0.04450 0.04866 0.06322 0.07639 Eigenvalues --- 0.07749 0.07842 0.08328 0.09481 0.12853 Eigenvalues --- 0.13122 0.15456 0.19057 0.23322 0.27282 Eigenvalues --- 0.30282 0.33509 0.38526 0.38653 0.40244 Eigenvalues --- 0.40899 0.40936 0.40940 0.40979 0.41359 Eigenvalues --- 0.41809 0.49683 Eigenvectors required to have negative eigenvalues: A25 A15 A9 A16 A32 1 0.21865 0.21687 0.21542 -0.21188 -0.21011 A28 R2 R15 R8 R14 1 0.20770 -0.20114 0.19840 -0.19630 -0.19523 RFO step: Lambda0=1.959236096D-06 Lambda=-1.64454807D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.534 Iteration 1 RMS(Cart)= 0.02585986 RMS(Int)= 0.00080766 Iteration 2 RMS(Cart)= 0.00068840 RMS(Int)= 0.00039508 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00039508 ClnCor: largest displacement from symmetrization is 1.74D-02 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03244 -0.00002 0.00000 -0.00023 -0.00023 2.03221 R2 2.61390 -0.00111 0.00000 0.00277 0.00277 2.61667 R3 2.60929 0.00262 0.00000 0.00509 0.00508 2.61437 R4 1.99672 0.00142 0.00000 0.00946 0.00976 2.00648 R5 2.02782 0.00036 0.00000 0.00163 0.00163 2.02945 R6 4.25930 0.00404 0.00000 0.07101 0.08237 4.34168 R7 4.22746 0.00523 0.00000 0.08266 0.09071 4.31818 R8 5.35797 0.00904 0.00000 0.17167 0.18327 5.54123 R9 2.02798 0.00027 0.00000 0.00152 0.00152 2.02950 R10 2.00229 0.00325 0.00000 0.00795 0.00790 2.01019 R11 4.22746 0.00930 0.00000 0.10232 0.09071 4.31818 R12 4.25930 0.00814 0.00000 0.09017 0.08237 4.34168 R13 2.03244 -0.00002 0.00000 -0.00025 -0.00023 2.03221 R14 2.60929 0.00253 0.00000 0.00585 0.00508 2.61437 R15 2.61390 -0.00102 0.00000 0.00215 0.00277 2.61667 R16 2.00229 0.00000 0.00000 0.00636 0.00790 2.01019 R17 2.02798 0.00027 0.00000 0.00160 0.00152 2.02950 R18 2.02782 0.00036 0.00000 0.00154 0.00163 2.02945 R19 1.99672 0.00463 0.00000 0.01133 0.00976 2.00648 A1 2.07617 0.00018 0.00000 -0.00026 -0.00062 2.07555 A2 2.07976 -0.00008 0.00000 -0.00140 -0.00172 2.07805 A3 2.11355 -0.00047 0.00000 -0.00632 -0.00680 2.10675 A4 2.08759 0.00036 0.00000 -0.00365 -0.00473 2.08286 A5 2.11885 -0.00074 0.00000 -0.01062 -0.01127 2.10758 A6 1.55827 0.00021 0.00000 0.00353 0.00078 1.55904 A7 2.02143 -0.00069 0.00000 -0.01032 -0.01141 2.01002 A8 1.50280 -0.00026 0.00000 -0.00267 -0.00138 1.50142 A9 1.17080 -0.00326 0.00000 -0.06807 -0.06942 1.10138 A10 2.11514 -0.00081 0.00000 -0.01003 -0.01057 2.10457 A11 2.07951 0.00024 0.00000 -0.00277 -0.00407 2.07544 A12 1.54593 0.00005 0.00000 0.00240 0.00487 1.55080 A13 2.02674 -0.00064 0.00000 -0.01132 -0.01191 2.01483 A14 1.51541 -0.00107 0.00000 -0.00541 -0.00666 1.50876 A15 1.98590 0.00413 0.00000 0.06635 0.06496 2.05086 A16 1.15646 -0.00388 0.00000 -0.06649 -0.06547 1.09100 A17 2.07976 -0.00012 0.00000 -0.00240 -0.00172 2.07805 A18 2.07617 0.00023 0.00000 0.00089 -0.00062 2.07555 A19 2.11355 -0.00047 0.00000 -0.00652 -0.00680 2.10675 A20 1.54593 0.00100 0.00000 0.00882 0.00487 1.55080 A21 1.51541 -0.00122 0.00000 -0.00997 -0.00666 1.50876 A22 2.07951 0.00087 0.00000 -0.00125 -0.00407 2.07544 A23 2.11514 -0.00077 0.00000 -0.00960 -0.01057 2.10457 A24 2.02674 -0.00116 0.00000 -0.01242 -0.01191 2.01483 A25 1.15646 -0.00266 0.00000 -0.06248 -0.06547 1.09100 A26 1.55827 -0.00076 0.00000 -0.00267 0.00078 1.55904 A27 1.50280 -0.00010 0.00000 0.00136 -0.00138 1.50142 A28 1.96796 0.00421 0.00000 0.07187 0.06888 2.03684 A29 2.11885 -0.00079 0.00000 -0.01067 -0.01127 2.10758 A30 2.08759 -0.00028 0.00000 -0.00520 -0.00473 2.08286 A31 2.02143 -0.00015 0.00000 -0.00939 -0.01141 2.01002 A32 1.17080 -0.00450 0.00000 -0.07234 -0.06942 1.10138 D1 2.93309 -0.00140 0.00000 -0.02982 -0.02978 2.90331 D2 0.15730 0.00214 0.00000 0.05060 0.05055 0.20785 D3 -1.32613 0.00227 0.00000 0.05087 0.05096 -1.27517 D4 -0.38706 -0.00375 0.00000 -0.08146 -0.08131 -0.46837 D5 3.12034 -0.00020 0.00000 -0.00104 -0.00098 3.11936 D6 1.63691 -0.00008 0.00000 -0.00078 -0.00057 1.63634 D7 -0.16009 -0.00209 0.00000 -0.04918 -0.04912 -0.20921 D8 -2.91699 0.00168 0.00000 0.02523 0.02518 -2.89181 D9 1.33084 -0.00325 0.00000 -0.05332 -0.05321 1.27763 D10 -3.12277 0.00024 0.00000 0.00245 0.00237 -3.12040 D11 0.40351 0.00400 0.00000 0.07687 0.07668 0.48019 D12 -1.63184 -0.00092 0.00000 -0.00169 -0.00172 -1.63356 D13 1.76308 0.00134 0.00000 0.03819 0.03866 1.80174 D14 -1.72455 -0.00204 0.00000 -0.03804 -0.03741 -1.76196 D15 -2.06132 0.00121 0.00000 0.00795 0.00345 -2.05787 D16 2.10056 0.00195 0.00000 0.01877 0.01475 2.11530 D17 -2.04995 0.00030 0.00000 0.00441 0.00196 -2.04799 D18 2.11536 0.00107 0.00000 0.01413 0.01256 2.12792 D19 -1.75442 -0.00253 0.00000 -0.04076 -0.04089 -1.79531 D20 1.75282 0.00110 0.00000 0.02981 0.02953 1.78235 D21 0.03272 0.00043 0.00000 0.00504 0.00771 0.04042 D22 2.04995 0.00039 0.00000 0.00216 -0.00196 2.04799 D23 -2.11536 -0.00036 0.00000 -0.00775 -0.01256 -2.12792 D24 -0.06940 -0.00090 0.00000 -0.01188 -0.01769 -0.08709 D25 2.06132 -0.00052 0.00000 -0.00123 -0.00345 2.05787 D26 -2.10056 -0.00124 0.00000 -0.01178 -0.01475 -2.11530 D27 -0.06878 -0.00089 0.00000 -0.01195 -0.01768 -0.08645 D28 -1.33084 0.00301 0.00000 0.05400 0.05321 -1.27763 D29 2.91699 -0.00117 0.00000 -0.02373 -0.02518 2.89181 D30 0.16009 0.00225 0.00000 0.04841 0.04912 0.20921 D31 1.63184 0.00069 0.00000 0.00213 0.00172 1.63356 D32 -0.40351 -0.00349 0.00000 -0.07560 -0.07668 -0.48019 D33 3.12277 -0.00007 0.00000 -0.00346 -0.00237 3.12040 D34 1.32613 -0.00251 0.00000 -0.05059 -0.05096 1.27517 D35 -0.15730 -0.00198 0.00000 -0.05124 -0.05055 -0.20785 D36 -2.93309 0.00191 0.00000 0.03117 0.02978 -2.90331 D37 -1.63691 -0.00016 0.00000 0.00151 0.00057 -1.63634 D38 -3.12034 0.00037 0.00000 0.00085 0.00098 -3.11936 D39 0.38706 0.00426 0.00000 0.08327 0.08131 0.46837 D40 1.75442 0.00255 0.00000 0.04189 0.04089 1.79531 D41 -1.75282 -0.00065 0.00000 -0.02622 -0.02953 -1.78235 D42 0.03235 0.00041 0.00000 0.00500 0.00764 0.03999 D43 -1.76308 -0.00133 0.00000 -0.03746 -0.03866 -1.80174 D44 1.72455 0.00248 0.00000 0.04083 0.03741 1.76196 Item Value Threshold Converged? Maximum Force 0.009300 0.000450 NO RMS Force 0.002484 0.000300 NO Maximum Displacement 0.082872 0.001800 NO RMS Displacement 0.026051 0.001200 NO Predicted change in Energy=-7.662648D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.053722 -0.602649 -1.306895 2 1 0 -0.765954 -0.899804 -1.936431 3 6 0 0.479051 -1.464439 -0.310021 4 1 0 1.410037 -1.287089 0.168725 5 1 0 0.137190 -2.482105 -0.281088 6 6 0 0.474106 0.715228 -1.328281 7 1 0 0.127670 1.386969 -2.091265 8 1 0 1.412756 0.962785 -0.893305 9 6 0 -0.053722 0.602649 1.306895 10 1 0 0.765954 0.899804 1.936431 11 6 0 -0.474106 -0.715228 1.328281 12 1 0 -1.412756 -0.962785 0.893305 13 1 0 -0.127670 -1.386969 2.091265 14 6 0 -0.479051 1.464439 0.310021 15 1 0 -0.137190 2.482105 0.281088 16 1 0 -1.410037 1.287089 -0.168725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075400 0.000000 3 C 1.384682 2.124632 0.000000 4 H 2.117901 3.052312 1.061785 0.000000 5 H 2.142802 2.461607 1.073941 1.802924 0.000000 6 C 1.383466 2.125070 2.405790 2.669507 3.381281 7 H 2.139926 2.460054 3.380359 3.728620 4.271600 8 H 2.113910 3.050267 2.665229 2.487941 3.724130 9 C 2.880310 3.644695 2.677894 2.647477 3.474744 10 H 3.644695 4.537003 3.273913 2.884810 4.092682 11 C 2.689875 3.282924 2.038102 2.285080 2.466903 12 H 2.668546 2.903400 2.297518 2.932295 2.467766 13 H 3.492213 4.106954 2.477960 2.463875 2.626316 14 C 2.677894 3.273913 3.143365 3.340588 4.037868 15 H 3.474744 4.092682 4.037868 4.075950 5.003470 16 H 2.647477 2.884810 3.340588 3.833156 4.075950 6 7 8 9 10 6 C 0.000000 7 H 1.073964 0.000000 8 H 1.063745 1.807343 0.000000 9 C 2.689875 3.492213 2.668546 0.000000 10 H 3.282924 4.106954 2.903400 1.075400 0.000000 11 C 3.162694 4.058899 3.363246 1.383466 2.125070 12 H 3.363246 4.099014 3.857891 2.113910 3.050267 13 H 4.058899 5.025284 4.099014 2.139926 2.460054 14 C 2.038102 2.477960 2.297518 1.384682 2.124632 15 H 2.466903 2.626316 2.467766 2.142802 2.461607 16 H 2.285080 2.463875 2.932295 2.117901 3.052312 11 12 13 14 15 11 C 0.000000 12 H 1.063745 0.000000 13 H 1.073964 1.807343 0.000000 14 C 2.405790 2.665229 3.380359 0.000000 15 H 3.381281 3.724130 4.271600 1.073941 0.000000 16 H 2.669507 2.487941 3.728620 1.061785 1.802924 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.053722 -0.602649 -1.306895 2 1 0 -0.765954 -0.899804 -1.936431 3 6 0 0.479051 -1.464439 -0.310021 4 1 0 1.410037 -1.287089 0.168725 5 1 0 0.137190 -2.482105 -0.281088 6 6 0 0.474106 0.715228 -1.328281 7 1 0 0.127670 1.386969 -2.091265 8 1 0 1.412756 0.962785 -0.893305 9 6 0 -0.053722 0.602649 1.306895 10 1 0 0.765954 0.899804 1.936431 11 6 0 -0.474106 -0.715228 1.328281 12 1 0 -1.412756 -0.962785 0.893305 13 1 0 -0.127670 -1.386969 2.091265 14 6 0 -0.479051 1.464439 0.310021 15 1 0 -0.137190 2.482105 0.281088 16 1 0 -1.410037 1.287089 -0.168725 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6403447 4.0226107 2.4671250 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 232.3910883658 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: "\\icnas1.cc.ic.ac.uk\jc6613\Desktop\Year 3 Labs\1C\ts_chair_berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.000074 0.004058 -0.000646 Ang= 0.47 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (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) = -231.613375691 A.U. after 10 cycles NFock= 10 Conv=0.21D-08 -V/T= 2.0011 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 0.007039935 -0.005841824 -0.008472638 2 1 -0.001906694 0.001001732 0.002004496 3 6 -0.003479582 0.003654552 0.005170678 4 1 0.012134219 -0.004133297 -0.004309299 5 1 0.000562203 -0.000592823 -0.001940865 6 6 -0.001117713 0.000646813 0.007154462 7 1 0.000469293 -0.000465025 -0.000990182 8 1 0.010195568 0.000152584 -0.006055015 9 6 -0.007039935 0.005841824 0.008472638 10 1 0.001906694 -0.001001732 -0.002004496 11 6 0.001117713 -0.000646813 -0.007154462 12 1 -0.010195568 -0.000152584 0.006055015 13 1 -0.000469293 0.000465025 0.000990182 14 6 0.003479582 -0.003654552 -0.005170678 15 1 -0.000562203 0.000592823 0.001940865 16 1 -0.012134219 0.004133297 0.004309299 ------------------------------------------------------------------- Cartesian Forces: Max 0.012134219 RMS 0.004994014 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006605093 RMS 0.001730738 Search for a saddle point. Step number 12 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05405 0.00765 0.01232 0.01330 0.01431 Eigenvalues --- 0.01552 0.01621 0.01806 0.02181 0.02248 Eigenvalues --- 0.02596 0.02845 0.03087 0.03543 0.03843 Eigenvalues --- 0.04112 0.04295 0.04725 0.06154 0.07407 Eigenvalues --- 0.07591 0.07638 0.08337 0.09234 0.12680 Eigenvalues --- 0.12972 0.15293 0.18777 0.23211 0.26342 Eigenvalues --- 0.29478 0.33215 0.38497 0.38602 0.40213 Eigenvalues --- 0.40896 0.40931 0.40935 0.40975 0.41355 Eigenvalues --- 0.41803 0.49733 Eigenvectors required to have negative eigenvalues: A25 A15 A9 A16 A32 1 0.21735 0.21650 0.21347 -0.21147 -0.20914 A28 R2 R15 R14 R3 1 0.20720 -0.20173 0.19896 -0.19579 0.19246 RFO step: Lambda0=9.993077149D-07 Lambda=-8.94980275D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.699 Iteration 1 RMS(Cart)= 0.02437757 RMS(Int)= 0.00082462 Iteration 2 RMS(Cart)= 0.00065941 RMS(Int)= 0.00046194 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00046194 ClnCor: largest displacement from symmetrization is 1.56D-02 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03221 0.00000 0.00000 -0.00012 -0.00012 2.03209 R2 2.61667 -0.00005 0.00000 0.00467 0.00469 2.62136 R3 2.61437 0.00223 0.00000 0.00620 0.00618 2.62055 R4 2.00648 0.00133 0.00000 0.01201 0.01232 2.01880 R5 2.02945 0.00033 0.00000 0.00208 0.00208 2.03154 R6 4.34168 0.00297 0.00000 0.08021 0.08610 4.42778 R7 4.31818 0.00388 0.00000 0.09419 0.09926 4.41744 R8 5.54123 0.00597 0.00000 0.17164 0.17818 5.71941 R9 2.02950 0.00026 0.00000 0.00194 0.00194 2.03144 R10 2.01019 0.00272 0.00000 0.00965 0.00958 2.01976 R11 4.31818 0.00661 0.00000 0.10488 0.09926 4.41744 R12 4.34168 0.00574 0.00000 0.09105 0.08610 4.42778 R13 2.03221 0.00000 0.00000 -0.00013 -0.00012 2.03209 R14 2.61437 0.00215 0.00000 0.00665 0.00618 2.62055 R15 2.61667 0.00003 0.00000 0.00424 0.00469 2.62136 R16 2.01019 0.00048 0.00000 0.00933 0.00958 2.01976 R17 2.02950 0.00026 0.00000 0.00208 0.00194 2.03144 R18 2.02945 0.00033 0.00000 0.00194 0.00208 2.03154 R19 2.00648 0.00357 0.00000 0.01267 0.01232 2.01880 A1 2.07555 0.00010 0.00000 -0.00263 -0.00325 2.07230 A2 2.07805 -0.00009 0.00000 -0.00384 -0.00440 2.07365 A3 2.10675 -0.00041 0.00000 -0.00650 -0.00718 2.09957 A4 2.08286 0.00024 0.00000 -0.00470 -0.00597 2.07689 A5 2.10758 -0.00064 0.00000 -0.01478 -0.01558 2.09200 A6 1.55904 0.00044 0.00000 0.01112 0.00797 1.56701 A7 2.01002 -0.00053 0.00000 -0.01303 -0.01426 1.99576 A8 1.50142 -0.00002 0.00000 -0.00089 0.00092 1.50235 A9 1.10138 -0.00176 0.00000 -0.06251 -0.06374 1.03764 A10 2.10457 -0.00070 0.00000 -0.01299 -0.01360 2.09097 A11 2.07544 0.00012 0.00000 -0.00405 -0.00552 2.06992 A12 1.55080 0.00035 0.00000 0.00942 0.01233 1.56313 A13 2.01483 -0.00046 0.00000 -0.01338 -0.01403 2.00080 A14 1.50876 -0.00052 0.00000 -0.00152 -0.00307 1.50569 A15 2.05086 0.00232 0.00000 0.05778 0.05628 2.10714 A16 1.09100 -0.00222 0.00000 -0.05884 -0.05790 1.03310 A17 2.07805 -0.00012 0.00000 -0.00480 -0.00440 2.07365 A18 2.07555 0.00013 0.00000 -0.00157 -0.00325 2.07230 A19 2.10675 -0.00041 0.00000 -0.00663 -0.00718 2.09957 A20 1.55080 0.00100 0.00000 0.01534 0.01233 1.56313 A21 1.50876 -0.00061 0.00000 -0.00657 -0.00307 1.50569 A22 2.07544 0.00064 0.00000 -0.00073 -0.00552 2.06992 A23 2.10457 -0.00066 0.00000 -0.01331 -0.01360 2.09097 A24 2.01483 -0.00087 0.00000 -0.01557 -0.01403 2.00080 A25 1.09100 -0.00135 0.00000 -0.05619 -0.05790 1.03310 A26 1.55904 -0.00019 0.00000 0.00546 0.00797 1.56701 A27 1.50142 0.00009 0.00000 0.00374 0.00092 1.50235 A28 2.03684 0.00247 0.00000 0.06505 0.06351 2.10036 A29 2.10758 -0.00069 0.00000 -0.01420 -0.01558 2.09200 A30 2.08286 -0.00028 0.00000 -0.00803 -0.00597 2.07689 A31 2.01002 -0.00010 0.00000 -0.01081 -0.01426 1.99576 A32 1.10138 -0.00262 0.00000 -0.06510 -0.06374 1.03764 D1 2.90331 -0.00078 0.00000 -0.02533 -0.02522 2.87809 D2 0.20785 0.00174 0.00000 0.06081 0.06068 0.26853 D3 -1.27517 0.00146 0.00000 0.05424 0.05403 -1.22114 D4 -0.46837 -0.00276 0.00000 -0.09018 -0.08992 -0.55829 D5 3.11936 -0.00024 0.00000 -0.00404 -0.00402 3.11534 D6 1.63634 -0.00053 0.00000 -0.01060 -0.01067 1.62568 D7 -0.20921 -0.00172 0.00000 -0.06020 -0.06006 -0.26928 D8 -2.89181 0.00095 0.00000 0.01765 0.01756 -2.87425 D9 1.27763 -0.00207 0.00000 -0.05546 -0.05557 1.22206 D10 -3.12040 0.00024 0.00000 0.00458 0.00453 -3.11586 D11 0.48019 0.00291 0.00000 0.08243 0.08216 0.56235 D12 -1.63356 -0.00010 0.00000 0.00932 0.00903 -1.62453 D13 1.80174 0.00100 0.00000 0.04238 0.04315 1.84489 D14 -1.76196 -0.00142 0.00000 -0.03970 -0.03868 -1.80064 D15 -2.05787 0.00093 0.00000 0.01147 0.00533 -2.05254 D16 2.11530 0.00161 0.00000 0.02724 0.02169 2.13700 D17 -2.04799 0.00018 0.00000 0.00671 0.00450 -2.04349 D18 2.12792 0.00089 0.00000 0.02096 0.01900 2.14692 D19 -1.79531 -0.00188 0.00000 -0.04362 -0.04350 -1.83881 D20 1.78235 0.00072 0.00000 0.03039 0.03029 1.81263 D21 0.04042 0.00033 0.00000 0.00739 0.01090 0.05132 D22 2.04799 0.00038 0.00000 0.00119 -0.00450 2.04349 D23 -2.12792 -0.00032 0.00000 -0.01255 -0.01900 -2.14692 D24 -0.08709 -0.00068 0.00000 -0.01744 -0.02535 -0.11244 D25 2.05787 -0.00036 0.00000 -0.00350 -0.00533 2.05254 D26 -2.11530 -0.00104 0.00000 -0.01845 -0.02169 -2.13700 D27 -0.08645 -0.00069 0.00000 -0.01762 -0.02557 -0.11203 D28 -1.27763 0.00189 0.00000 0.05581 0.05557 -1.22206 D29 2.89181 -0.00060 0.00000 -0.01819 -0.01756 2.87425 D30 0.20921 0.00181 0.00000 0.05822 0.06006 0.26928 D31 1.63356 -0.00007 0.00000 -0.00903 -0.00903 1.62453 D32 -0.48019 -0.00256 0.00000 -0.08303 -0.08216 -0.56235 D33 3.12040 -0.00015 0.00000 -0.00661 -0.00453 3.11586 D34 1.27517 -0.00162 0.00000 -0.05403 -0.05403 1.22114 D35 -0.20785 -0.00165 0.00000 -0.06257 -0.06068 -0.26853 D36 -2.90331 0.00111 0.00000 0.02438 0.02522 -2.87809 D37 -1.63634 0.00037 0.00000 0.01113 0.01067 -1.62568 D38 -3.11936 0.00034 0.00000 0.00259 0.00402 -3.11534 D39 0.46837 0.00310 0.00000 0.08954 0.08992 0.55829 D40 1.79531 0.00187 0.00000 0.04474 0.04350 1.83881 D41 -1.78235 -0.00039 0.00000 -0.02752 -0.03029 -1.81263 D42 0.03999 0.00032 0.00000 0.00745 0.01101 0.05100 D43 -1.80174 -0.00102 0.00000 -0.04141 -0.04315 -1.84489 D44 1.76196 0.00173 0.00000 0.04175 0.03868 1.80064 Item Value Threshold Converged? Maximum Force 0.006605 0.000450 NO RMS Force 0.001731 0.000300 NO Maximum Displacement 0.077184 0.001800 NO RMS Displacement 0.024579 0.001200 NO Predicted change in Energy=-4.798221D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.072413 -0.602469 -1.302441 2 1 0 -0.771048 -0.885212 -1.906573 3 6 0 0.487528 -1.459586 -0.293848 4 1 0 1.450881 -1.315079 0.144718 5 1 0 0.142971 -2.477839 -0.281152 6 6 0 0.486385 0.721012 -1.310263 7 1 0 0.140863 1.384366 -2.082388 8 1 0 1.452836 0.957070 -0.919609 9 6 0 -0.072413 0.602469 1.302441 10 1 0 0.771048 0.885212 1.906573 11 6 0 -0.486385 -0.721012 1.310263 12 1 0 -1.452836 -0.957070 0.919609 13 1 0 -0.140863 -1.384366 2.082388 14 6 0 -0.487528 1.459586 0.293848 15 1 0 -0.142971 2.477839 0.281152 16 1 0 -1.450881 1.315079 -0.144718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075335 0.000000 3 C 1.387166 2.124806 0.000000 4 H 2.121852 3.054431 1.068303 0.000000 5 H 2.136591 2.452323 1.075044 1.801112 0.000000 6 C 1.386736 2.125248 2.405848 2.681956 3.377817 7 H 2.135537 2.452239 3.377442 3.736730 4.261583 8 H 2.117615 3.051846 2.676494 2.509075 3.731216 9 C 2.873719 3.605421 2.667161 2.708827 3.470224 10 H 3.605421 4.478007 3.228052 2.899585 4.060879 11 C 2.674421 3.233578 2.016723 2.337608 2.452577 12 H 2.718388 2.908144 2.343078 3.026582 2.510212 13 H 3.480506 4.069165 2.459072 2.508589 2.619650 14 C 2.667161 3.228052 3.133319 3.387985 4.028830 15 H 3.470224 4.060879 4.028830 4.116456 4.995668 16 H 2.708827 2.899585 3.387985 3.927051 4.116456 6 7 8 9 10 6 C 0.000000 7 H 1.074990 0.000000 8 H 1.068813 1.804414 0.000000 9 C 2.674421 3.480506 2.718388 0.000000 10 H 3.233578 4.069165 2.908144 1.075335 0.000000 11 C 3.145293 4.041799 3.398362 1.386736 2.125248 12 H 3.398362 4.127249 3.935681 2.117615 3.051846 13 H 4.041799 5.009053 4.127249 2.135537 2.452239 14 C 2.016723 2.459072 2.343078 1.387166 2.124806 15 H 2.452577 2.619650 2.510212 2.136591 2.452323 16 H 2.337608 2.508589 3.026582 2.121852 3.054431 11 12 13 14 15 11 C 0.000000 12 H 1.068813 0.000000 13 H 1.074990 1.804414 0.000000 14 C 2.405848 2.676494 3.377442 0.000000 15 H 3.377817 3.731216 4.261583 1.075044 0.000000 16 H 2.681956 2.509075 3.736730 1.068303 1.801112 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.072413 -0.602469 -1.302441 2 1 0 -0.771048 -0.885212 -1.906573 3 6 0 0.487528 -1.459586 -0.293848 4 1 0 1.450881 -1.315079 0.144718 5 1 0 0.142971 -2.477839 -0.281152 6 6 0 0.486385 0.721012 -1.310263 7 1 0 0.140863 1.384366 -2.082388 8 1 0 1.452836 0.957070 -0.919609 9 6 0 -0.072413 0.602469 1.302441 10 1 0 0.771048 0.885212 1.906573 11 6 0 -0.486385 -0.721012 1.310263 12 1 0 -1.452836 -0.957070 0.919609 13 1 0 -0.140863 -1.384366 2.082388 14 6 0 -0.487528 1.459586 0.293848 15 1 0 -0.142971 2.477839 0.281152 16 1 0 -1.450881 1.315079 -0.144718 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6229023 4.0554733 2.4835552 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 232.4290953149 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= 7.52D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jc6613\Desktop\Year 3 Labs\1C\ts_chair_berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.000010 0.004173 -0.000885 Ang= -0.49 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (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) = -231.617988655 A.U. after 10 cycles NFock= 10 Conv=0.25D-08 -V/T= 2.0014 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 0.003788504 -0.002929842 -0.004555340 2 1 -0.001085269 0.000531346 0.001109893 3 6 -0.001391638 0.000938851 0.002369817 4 1 0.005540408 -0.002012531 -0.002022273 5 1 0.000139037 -0.000309553 -0.000996926 6 6 -0.000535348 -0.000050554 0.003029163 7 1 0.000175673 -0.000164807 -0.000468605 8 1 0.004942464 0.000579894 -0.002893276 9 6 -0.003788504 0.002929842 0.004555340 10 1 0.001085269 -0.000531346 -0.001109893 11 6 0.000535348 0.000050554 -0.003029163 12 1 -0.004942464 -0.000579894 0.002893276 13 1 -0.000175673 0.000164807 0.000468605 14 6 0.001391638 -0.000938851 -0.002369817 15 1 -0.000139037 0.000309553 0.000996926 16 1 -0.005540408 0.002012531 0.002022273 ------------------------------------------------------------------- Cartesian Forces: Max 0.005540408 RMS 0.002394759 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003335781 RMS 0.000869017 Search for a saddle point. Step number 13 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05362 0.00757 0.01217 0.01313 0.01545 Eigenvalues --- 0.01549 0.01656 0.01895 0.02166 0.02228 Eigenvalues --- 0.02573 0.02849 0.03064 0.03470 0.03825 Eigenvalues --- 0.03956 0.04156 0.04602 0.05976 0.07097 Eigenvalues --- 0.07333 0.07520 0.08353 0.08956 0.12416 Eigenvalues --- 0.12747 0.15116 0.18459 0.23083 0.25462 Eigenvalues --- 0.28700 0.32907 0.38416 0.38562 0.40181 Eigenvalues --- 0.40893 0.40925 0.40931 0.40970 0.41351 Eigenvalues --- 0.41801 0.49797 Eigenvectors required to have negative eigenvalues: A15 A25 A9 A16 A32 1 0.21581 0.21579 0.21108 -0.21084 -0.20786 A28 R2 R15 R14 R3 1 0.20673 -0.20236 0.19959 -0.19644 0.19306 RFO step: Lambda0=3.343052585D-07 Lambda=-2.42377664D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01987269 RMS(Int)= 0.00050731 Iteration 2 RMS(Cart)= 0.00043061 RMS(Int)= 0.00030267 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00030267 ClnCor: largest displacement from symmetrization is 1.60D-02 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03209 0.00009 0.00000 0.00045 0.00045 2.03254 R2 2.62136 0.00046 0.00000 0.00466 0.00469 2.62606 R3 2.62055 0.00164 0.00000 0.00562 0.00560 2.62615 R4 2.01880 0.00068 0.00000 0.01103 0.01125 2.03005 R5 2.03154 0.00024 0.00000 0.00211 0.00211 2.03365 R6 4.42778 0.00167 0.00000 0.07214 0.07146 4.49924 R7 4.41744 0.00209 0.00000 0.08269 0.08416 4.50160 R8 5.71941 0.00271 0.00000 0.13349 0.13425 5.85366 R9 2.03144 0.00018 0.00000 0.00195 0.00195 2.03338 R10 2.01976 0.00165 0.00000 0.00900 0.00896 2.02872 R11 4.41744 0.00334 0.00000 0.08303 0.08416 4.50160 R12 4.42778 0.00297 0.00000 0.07293 0.07146 4.49924 R13 2.03209 0.00009 0.00000 0.00045 0.00045 2.03254 R14 2.62055 0.00158 0.00000 0.00565 0.00560 2.62615 R15 2.62136 0.00051 0.00000 0.00450 0.00469 2.62606 R16 2.01976 0.00061 0.00000 0.00989 0.00896 2.02872 R17 2.03144 0.00018 0.00000 0.00214 0.00195 2.03338 R18 2.03154 0.00024 0.00000 0.00193 0.00211 2.03365 R19 2.01880 0.00177 0.00000 0.01033 0.01125 2.03005 A1 2.07230 -0.00011 0.00000 -0.00651 -0.00711 2.06520 A2 2.07365 -0.00016 0.00000 -0.00773 -0.00827 2.06538 A3 2.09957 -0.00001 0.00000 -0.00126 -0.00172 2.09785 A4 2.07689 0.00003 0.00000 -0.00115 -0.00183 2.07506 A5 2.09200 -0.00023 0.00000 -0.01522 -0.01566 2.07634 A6 1.56701 0.00038 0.00000 0.01505 0.01151 1.57852 A7 1.99576 -0.00026 0.00000 -0.01163 -0.01221 1.98355 A8 1.50235 -0.00001 0.00000 -0.00726 -0.00508 1.49727 A9 1.03764 -0.00047 0.00000 -0.04287 -0.04393 0.99371 A10 2.09097 -0.00037 0.00000 -0.01314 -0.01343 2.07754 A11 2.06992 0.00008 0.00000 0.00058 -0.00031 2.06961 A12 1.56313 0.00037 0.00000 0.01172 0.01502 1.57815 A13 2.00080 -0.00024 0.00000 -0.01276 -0.01297 1.98783 A14 1.50569 -0.00020 0.00000 -0.00427 -0.00612 1.49957 A15 2.10714 0.00072 0.00000 0.03730 0.03554 2.14268 A16 1.03310 -0.00076 0.00000 -0.03932 -0.03842 0.99468 A17 2.07365 -0.00018 0.00000 -0.00844 -0.00827 2.06538 A18 2.07230 -0.00009 0.00000 -0.00569 -0.00711 2.06520 A19 2.09957 -0.00001 0.00000 -0.00137 -0.00172 2.09785 A20 1.56313 0.00070 0.00000 0.01687 0.01502 1.57815 A21 1.50569 -0.00025 0.00000 -0.00947 -0.00612 1.49957 A22 2.06992 0.00043 0.00000 0.00591 -0.00031 2.06961 A23 2.09097 -0.00033 0.00000 -0.01420 -0.01343 2.07754 A24 2.00080 -0.00052 0.00000 -0.01649 -0.01297 1.98783 A25 1.03310 -0.00029 0.00000 -0.03823 -0.03842 0.99468 A26 1.56701 0.00008 0.00000 0.01017 0.01151 1.57852 A27 1.50235 0.00006 0.00000 -0.00240 -0.00508 1.49727 A28 2.10036 0.00092 0.00000 0.04353 0.04327 2.14363 A29 2.09200 -0.00027 0.00000 -0.01408 -0.01566 2.07634 A30 2.07689 -0.00032 0.00000 -0.00655 -0.00183 2.07506 A31 1.99576 0.00003 0.00000 -0.00759 -0.01221 1.98355 A32 1.03764 -0.00092 0.00000 -0.04375 -0.04393 0.99371 D1 2.87809 -0.00016 0.00000 -0.01048 -0.01041 2.86768 D2 0.26853 0.00088 0.00000 0.05090 0.05080 0.31933 D3 -1.22114 0.00066 0.00000 0.04984 0.04945 -1.17169 D4 -0.55829 -0.00127 0.00000 -0.07092 -0.07071 -0.62900 D5 3.11534 -0.00024 0.00000 -0.00954 -0.00951 3.10583 D6 1.62568 -0.00045 0.00000 -0.01060 -0.01086 1.61481 D7 -0.26928 -0.00089 0.00000 -0.05213 -0.05203 -0.32131 D8 -2.87425 0.00025 0.00000 0.00312 0.00313 -2.87112 D9 1.22206 -0.00089 0.00000 -0.04961 -0.04996 1.17210 D10 -3.11586 0.00021 0.00000 0.00815 0.00809 -3.10777 D11 0.56235 0.00136 0.00000 0.06340 0.06325 0.62560 D12 -1.62453 0.00022 0.00000 0.01067 0.01016 -1.61437 D13 1.84489 0.00033 0.00000 0.03253 0.03366 1.87855 D14 -1.80064 -0.00065 0.00000 -0.02689 -0.02568 -1.82632 D15 -2.05254 0.00081 0.00000 0.02066 0.01301 -2.03953 D16 2.13700 0.00107 0.00000 0.03683 0.02945 2.16645 D17 -2.04349 0.00017 0.00000 0.01324 0.01158 -2.03191 D18 2.14692 0.00055 0.00000 0.02840 0.02599 2.17291 D19 -1.83881 -0.00094 0.00000 -0.03383 -0.03352 -1.87232 D20 1.81263 0.00019 0.00000 0.01904 0.01932 1.83195 D21 0.05132 0.00020 0.00000 0.01175 0.01605 0.06737 D22 2.04349 0.00021 0.00000 -0.00402 -0.01158 2.03191 D23 -2.14692 -0.00018 0.00000 -0.01793 -0.02599 -2.17291 D24 -0.11244 -0.00043 0.00000 -0.02738 -0.03741 -0.14985 D25 2.05254 -0.00042 0.00000 -0.01150 -0.01301 2.03953 D26 -2.13700 -0.00070 0.00000 -0.02635 -0.02945 -2.16645 D27 -0.11203 -0.00044 0.00000 -0.02765 -0.03789 -0.14992 D28 -1.22206 0.00079 0.00000 0.04954 0.04996 -1.17210 D29 2.87425 -0.00007 0.00000 -0.00619 -0.00313 2.87112 D30 0.26928 0.00093 0.00000 0.04908 0.05203 0.32131 D31 1.62453 -0.00031 0.00000 -0.01060 -0.01016 1.61437 D32 -0.56235 -0.00117 0.00000 -0.06633 -0.06325 -0.62560 D33 3.11586 -0.00018 0.00000 -0.01106 -0.00809 3.10777 D34 1.22114 -0.00073 0.00000 -0.04992 -0.04945 1.17169 D35 -0.26853 -0.00085 0.00000 -0.05372 -0.05080 -0.31933 D36 -2.87809 0.00031 0.00000 0.00694 0.01041 -2.86768 D37 -1.62568 0.00039 0.00000 0.01063 0.01086 -1.61481 D38 -3.11534 0.00027 0.00000 0.00683 0.00951 -3.10583 D39 0.55829 0.00143 0.00000 0.06749 0.07071 0.62900 D40 1.83881 0.00090 0.00000 0.03526 0.03352 1.87232 D41 -1.81263 0.00000 0.00000 -0.01701 -0.01932 -1.83195 D42 0.05100 0.00021 0.00000 0.01193 0.01641 0.06741 D43 -1.84489 -0.00036 0.00000 -0.03106 -0.03366 -1.87855 D44 1.80064 0.00082 0.00000 0.02833 0.02568 1.82632 Item Value Threshold Converged? Maximum Force 0.003336 0.000450 NO RMS Force 0.000869 0.000300 NO Maximum Displacement 0.057918 0.001800 NO RMS Displacement 0.020002 0.001200 NO Predicted change in Energy=-1.335561D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.092519 -0.603454 -1.302301 2 1 0 -0.772627 -0.872488 -1.881960 3 6 0 0.496280 -1.458941 -0.284340 4 1 0 1.481527 -1.345728 0.128577 5 1 0 0.143780 -2.475728 -0.287561 6 6 0 0.497799 0.725834 -1.300159 7 1 0 0.148607 1.379517 -2.080275 8 1 0 1.482332 0.961998 -0.943177 9 6 0 -0.092519 0.603454 1.302301 10 1 0 0.772627 0.872488 1.881960 11 6 0 -0.497799 -0.725834 1.300159 12 1 0 -1.482332 -0.961998 0.943177 13 1 0 -0.148607 -1.379517 2.080275 14 6 0 -0.496280 1.458941 0.284340 15 1 0 -0.143780 2.475728 0.287561 16 1 0 -1.481527 1.345728 -0.128577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075575 0.000000 3 C 1.389650 2.122838 0.000000 4 H 2.127845 3.057356 1.074257 0.000000 5 H 2.130196 2.439731 1.076160 1.799899 0.000000 6 C 1.389699 2.122995 2.409384 2.701920 3.376489 7 H 2.130860 2.441214 3.376848 3.752687 4.251677 8 H 2.123957 3.054750 2.695796 2.544456 3.746934 9 C 2.876599 3.574979 2.667881 2.766687 3.473451 10 H 3.574979 4.427171 3.194493 2.915026 4.038913 11 C 2.671376 3.197330 2.009049 2.382143 2.448389 12 H 2.766023 2.914291 2.380894 3.097625 2.539751 13 H 3.478827 4.042992 2.452262 2.543148 2.625608 14 C 2.667881 3.194493 3.134104 3.435426 4.027204 15 H 3.473451 4.038913 4.027204 4.155770 4.993032 16 H 2.766687 2.915026 3.435426 4.011203 4.155770 6 7 8 9 10 6 C 0.000000 7 H 1.076020 0.000000 8 H 1.073553 1.801704 0.000000 9 C 2.671376 3.478827 2.766023 0.000000 10 H 3.197330 4.042992 2.914291 1.075575 0.000000 11 C 3.140096 4.034560 3.435441 1.389699 2.122995 12 H 3.435441 4.157393 4.006161 2.123957 3.054750 13 H 4.034560 5.001078 4.157393 2.130860 2.441214 14 C 2.009049 2.452262 2.380894 1.389650 2.122838 15 H 2.448389 2.625608 2.539751 2.130196 2.439731 16 H 2.382143 2.543148 3.097625 2.127845 3.057356 11 12 13 14 15 11 C 0.000000 12 H 1.073553 0.000000 13 H 1.076020 1.801704 0.000000 14 C 2.409384 2.695796 3.376848 0.000000 15 H 3.376489 3.746934 4.251677 1.076160 0.000000 16 H 2.701920 2.544456 3.752687 1.074257 1.799899 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.092519 -0.603454 -1.302301 2 1 0 -0.772627 -0.872488 -1.881960 3 6 0 0.496280 -1.458941 -0.284340 4 1 0 1.481527 -1.345728 0.128577 5 1 0 0.143780 -2.475728 -0.287561 6 6 0 0.497799 0.725834 -1.300159 7 1 0 0.148607 1.379517 -2.080275 8 1 0 1.482332 0.961998 -0.943177 9 6 0 -0.092519 0.603454 1.302301 10 1 0 0.772627 0.872488 1.881960 11 6 0 -0.497799 -0.725834 1.300159 12 1 0 -1.482332 -0.961998 0.943177 13 1 0 -0.148607 -1.379517 2.080275 14 6 0 -0.496280 1.458941 0.284340 15 1 0 -0.143780 2.475728 0.287561 16 1 0 -1.481527 1.345728 -0.128577 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6006669 4.0566419 2.4829754 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 232.0959745489 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= 7.90D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jc6613\Desktop\Year 3 Labs\1C\ts_chair_berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.000163 0.003706 -0.000910 Ang= -0.44 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (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) = -231.619281460 A.U. after 10 cycles NFock= 10 Conv=0.22D-08 -V/T= 2.0016 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 0.000662835 0.000019755 0.000055488 2 1 -0.000122248 -0.000035992 0.000001385 3 6 0.000384731 -0.001246879 -0.000322669 4 1 0.000151780 0.000045094 -0.000341811 5 1 -0.000094460 0.000018786 -0.000031786 6 6 0.000204783 -0.000647065 -0.000469214 7 1 -0.000092469 0.000139252 0.000170335 8 1 0.000615435 0.000410951 -0.000320380 9 6 -0.000662835 -0.000019755 -0.000055488 10 1 0.000122248 0.000035992 -0.000001385 11 6 -0.000204783 0.000647065 0.000469214 12 1 -0.000615435 -0.000410951 0.000320380 13 1 0.000092469 -0.000139252 -0.000170335 14 6 -0.000384731 0.001246879 0.000322669 15 1 0.000094460 -0.000018786 0.000031786 16 1 -0.000151780 -0.000045094 0.000341811 ------------------------------------------------------------------- Cartesian Forces: Max 0.001246879 RMS 0.000398232 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000647239 RMS 0.000211176 Search for a saddle point. Step number 14 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05322 0.00740 0.01204 0.01299 0.01544 Eigenvalues --- 0.01555 0.01651 0.01995 0.02162 0.02214 Eigenvalues --- 0.02554 0.02859 0.03051 0.03415 0.03768 Eigenvalues --- 0.03808 0.04053 0.04526 0.05844 0.06845 Eigenvalues --- 0.07173 0.07441 0.08344 0.08727 0.12139 Eigenvalues --- 0.12511 0.14969 0.18203 0.22972 0.24850 Eigenvalues --- 0.28134 0.32658 0.38317 0.38536 0.40155 Eigenvalues --- 0.40890 0.40921 0.40929 0.40967 0.41348 Eigenvalues --- 0.41801 0.49800 Eigenvectors required to have negative eigenvalues: A15 A25 A16 A9 A32 1 0.21506 0.21319 -0.21003 0.20778 -0.20662 A28 R2 R15 R14 R3 1 0.20655 -0.20274 0.20009 -0.19691 0.19362 RFO step: Lambda0=2.599007264D-08 Lambda=-5.50492634D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00330265 RMS(Int)= 0.00000860 Iteration 2 RMS(Cart)= 0.00000886 RMS(Int)= 0.00000406 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000406 ClnCor: largest displacement from symmetrization is 3.54D-03 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03254 0.00011 0.00000 0.00043 0.00043 2.03297 R2 2.62606 0.00015 0.00000 0.00016 0.00016 2.62622 R3 2.62615 0.00050 0.00000 0.00038 0.00038 2.62653 R4 2.03005 -0.00025 0.00000 0.00028 0.00028 2.03033 R5 2.03365 0.00001 0.00000 0.00007 0.00007 2.03372 R6 4.49924 0.00054 0.00000 0.01282 0.01217 4.51140 R7 4.50160 0.00049 0.00000 0.01100 0.01042 4.51202 R8 5.85366 0.00015 0.00000 0.01051 0.01025 5.86391 R9 2.03338 -0.00001 0.00000 0.00019 0.00019 2.03357 R10 2.02872 0.00028 0.00000 0.00128 0.00128 2.03000 R11 4.50160 0.00054 0.00000 0.00946 0.01042 4.51202 R12 4.49924 0.00065 0.00000 0.01154 0.01217 4.51140 R13 2.03254 0.00011 0.00000 0.00043 0.00043 2.03297 R14 2.62615 0.00048 0.00000 0.00016 0.00038 2.62653 R15 2.62606 0.00017 0.00000 0.00032 0.00016 2.62622 R16 2.02872 0.00024 0.00000 0.00150 0.00128 2.03000 R17 2.03338 -0.00001 0.00000 0.00025 0.00019 2.03357 R18 2.03365 0.00001 0.00000 0.00002 0.00007 2.03372 R19 2.03005 -0.00016 0.00000 0.00006 0.00028 2.03033 A1 2.06520 -0.00022 0.00000 -0.00191 -0.00191 2.06329 A2 2.06538 -0.00014 0.00000 -0.00235 -0.00235 2.06303 A3 2.09785 0.00034 0.00000 0.00315 0.00315 2.10100 A4 2.07506 -0.00022 0.00000 -0.00017 -0.00017 2.07489 A5 2.07634 0.00024 0.00000 -0.00037 -0.00037 2.07597 A6 1.57852 0.00009 0.00000 0.00321 0.00252 1.58104 A7 1.98355 0.00006 0.00000 0.00169 0.00170 1.98525 A8 1.49727 0.00000 0.00000 -0.00421 -0.00375 1.49352 A9 0.99371 0.00024 0.00000 0.00096 0.00074 0.99445 A10 2.07754 0.00002 0.00000 -0.00129 -0.00129 2.07625 A11 2.06961 0.00008 0.00000 0.00376 0.00376 2.07337 A12 1.57815 0.00018 0.00000 0.00151 0.00224 1.58039 A13 1.98783 -0.00004 0.00000 -0.00123 -0.00123 1.98660 A14 1.49957 -0.00005 0.00000 -0.00453 -0.00500 1.49457 A15 2.14268 -0.00025 0.00000 -0.00020 -0.00053 2.14215 A16 0.99468 0.00015 0.00000 -0.00018 0.00002 0.99470 A17 2.06538 -0.00014 0.00000 -0.00241 -0.00235 2.06303 A18 2.06520 -0.00021 0.00000 -0.00181 -0.00191 2.06329 A19 2.09785 0.00033 0.00000 0.00312 0.00315 2.10100 A20 1.57815 0.00024 0.00000 0.00231 0.00224 1.58039 A21 1.49957 -0.00004 0.00000 -0.00531 -0.00500 1.49457 A22 2.06961 0.00015 0.00000 0.00535 0.00376 2.07337 A23 2.07754 0.00004 0.00000 -0.00155 -0.00129 2.07625 A24 1.98783 -0.00009 0.00000 -0.00235 -0.00123 1.98660 A25 0.99468 0.00025 0.00000 0.00022 0.00002 0.99470 A26 1.57852 0.00007 0.00000 0.00255 0.00252 1.58104 A27 1.49727 0.00001 0.00000 -0.00339 -0.00375 1.49352 A28 2.14363 -0.00008 0.00000 -0.00100 -0.00122 2.14240 A29 2.07634 0.00021 0.00000 -0.00018 -0.00037 2.07597 A30 2.07506 -0.00028 0.00000 -0.00176 -0.00017 2.07489 A31 1.98355 0.00012 0.00000 0.00289 0.00170 1.98525 A32 0.99371 0.00017 0.00000 0.00067 0.00074 0.99445 D1 2.86768 0.00014 0.00000 0.00286 0.00287 2.87055 D2 0.31933 -0.00002 0.00000 0.00021 0.00021 0.31955 D3 -1.17169 -0.00006 0.00000 0.00324 0.00309 -1.16860 D4 -0.62900 0.00004 0.00000 -0.00109 -0.00108 -0.63008 D5 3.10583 -0.00012 0.00000 -0.00374 -0.00374 3.10210 D6 1.61481 -0.00016 0.00000 -0.00072 -0.00086 1.61395 D7 -0.32131 0.00002 0.00000 0.00145 0.00145 -0.31986 D8 -2.87112 -0.00008 0.00000 -0.00039 -0.00039 -2.87150 D9 1.17210 0.00006 0.00000 -0.00286 -0.00299 1.16911 D10 -3.10777 0.00013 0.00000 0.00531 0.00531 -3.10246 D11 0.62560 0.00003 0.00000 0.00347 0.00348 0.62908 D12 -1.61437 0.00018 0.00000 0.00101 0.00088 -1.61349 D13 1.87855 -0.00030 0.00000 -0.00140 -0.00119 1.87736 D14 -1.82632 -0.00008 0.00000 0.00048 0.00069 -1.82563 D15 -2.03953 0.00052 0.00000 0.00913 0.00738 -2.03215 D16 2.16645 0.00029 0.00000 0.00963 0.00784 2.17429 D17 -2.03191 0.00003 0.00000 0.00258 0.00233 -2.02959 D18 2.17291 0.00000 0.00000 0.00415 0.00364 2.17655 D19 -1.87232 -0.00011 0.00000 -0.00267 -0.00250 -1.87482 D20 1.83195 -0.00022 0.00000 -0.00428 -0.00411 1.82784 D21 0.06737 0.00002 0.00000 0.00274 0.00372 0.07108 D22 2.03191 0.00006 0.00000 -0.00054 -0.00233 2.02959 D23 -2.17291 0.00007 0.00000 -0.00181 -0.00364 -2.17655 D24 -0.14985 -0.00007 0.00000 -0.00643 -0.00865 -0.15850 D25 2.03953 -0.00043 0.00000 -0.00706 -0.00738 2.03215 D26 -2.16645 -0.00022 0.00000 -0.00734 -0.00784 -2.17429 D27 -0.14992 -0.00008 0.00000 -0.00637 -0.00860 -0.15852 D28 -1.17210 -0.00010 0.00000 0.00267 0.00299 -1.16911 D29 2.87112 0.00014 0.00000 -0.00022 0.00039 2.87150 D30 0.32131 -0.00002 0.00000 -0.00207 -0.00145 0.31986 D31 1.61437 -0.00022 0.00000 -0.00118 -0.00088 1.61349 D32 -0.62560 0.00002 0.00000 -0.00407 -0.00348 -0.62908 D33 3.10777 -0.00014 0.00000 -0.00591 -0.00531 3.10246 D34 1.17169 0.00006 0.00000 -0.00332 -0.00309 1.16860 D35 -0.31933 0.00002 0.00000 -0.00086 -0.00021 -0.31955 D36 -2.86768 -0.00012 0.00000 -0.00353 -0.00287 -2.87055 D37 -1.61481 0.00016 0.00000 0.00065 0.00086 -1.61395 D38 -3.10583 0.00012 0.00000 0.00311 0.00374 -3.10210 D39 0.62900 -0.00001 0.00000 0.00044 0.00108 0.63008 D40 1.87232 0.00007 0.00000 0.00274 0.00250 1.87482 D41 -1.83195 0.00026 0.00000 0.00459 0.00411 -1.82784 D42 0.06741 0.00004 0.00000 0.00271 0.00369 0.07109 D43 -1.87855 0.00026 0.00000 0.00144 0.00119 -1.87736 D44 1.82632 0.00009 0.00000 -0.00020 -0.00069 1.82563 Item Value Threshold Converged? Maximum Force 0.000647 0.000450 NO RMS Force 0.000211 0.000300 YES Maximum Displacement 0.009373 0.001800 NO RMS Displacement 0.003238 0.001200 NO Predicted change in Energy=-2.712139D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.096326 -0.604355 -1.303224 2 1 0 -0.770542 -0.871683 -1.881523 3 6 0 0.497653 -1.461974 -0.285977 4 1 0 1.482759 -1.350688 0.128181 5 1 0 0.141433 -2.477497 -0.290054 6 6 0 0.500390 0.725516 -1.301718 7 1 0 0.146674 1.378454 -2.080559 8 1 0 1.485441 0.966611 -0.947435 9 6 0 -0.096326 0.604355 1.303224 10 1 0 0.770542 0.871683 1.881523 11 6 0 -0.500390 -0.725516 1.301718 12 1 0 -1.485441 -0.966611 0.947435 13 1 0 -0.146674 -1.378454 2.080559 14 6 0 -0.497653 1.461974 0.285977 15 1 0 -0.141433 2.477497 0.290054 16 1 0 -1.482759 1.350688 -0.128181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075804 0.000000 3 C 1.389736 2.121917 0.000000 4 H 2.127940 3.057077 1.074404 0.000000 5 H 2.130073 2.437850 1.076196 1.801048 0.000000 6 C 1.389901 2.121906 2.411814 2.705601 3.378107 7 H 2.130333 2.438035 3.378127 3.756577 4.251388 8 H 2.127008 3.056355 2.703937 2.554766 3.755049 9 C 2.879525 3.574335 2.673590 2.774243 3.477481 10 H 3.574335 4.424340 3.196635 2.918971 4.040858 11 C 2.675158 3.198026 2.014755 2.387658 2.452573 12 H 2.774650 2.919435 2.387332 3.103048 2.541825 13 H 3.479693 4.042786 2.454103 2.543148 2.628822 14 C 2.673590 3.196635 3.141215 3.443544 4.032329 15 H 3.477481 4.040858 4.032329 4.161635 4.996850 16 H 2.774243 2.918971 3.443544 4.019632 4.161635 6 7 8 9 10 6 C 0.000000 7 H 1.076121 0.000000 8 H 1.074229 1.801633 0.000000 9 C 2.675158 3.479693 2.774650 0.000000 10 H 3.198026 4.042786 2.919435 1.075804 0.000000 11 C 3.144031 4.035490 3.444635 1.389901 2.121906 12 H 3.444635 4.163157 4.019207 2.127008 3.056355 13 H 4.035490 5.000149 4.163157 2.130333 2.438035 14 C 2.014755 2.454103 2.387332 1.389736 2.121917 15 H 2.452573 2.628822 2.541825 2.130073 2.437850 16 H 2.387658 2.543148 3.103048 2.127940 3.057077 11 12 13 14 15 11 C 0.000000 12 H 1.074229 0.000000 13 H 1.076121 1.801633 0.000000 14 C 2.411814 2.703937 3.378127 0.000000 15 H 3.378107 3.755049 4.251388 1.076196 0.000000 16 H 2.705601 2.554766 3.756577 1.074404 1.801048 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.096326 -0.604355 -1.303224 2 1 0 -0.770542 -0.871683 -1.881523 3 6 0 0.497653 -1.461974 -0.285977 4 1 0 1.482759 -1.350688 0.128181 5 1 0 0.141433 -2.477497 -0.290054 6 6 0 0.500390 0.725516 -1.301718 7 1 0 0.146674 1.378454 -2.080559 8 1 0 1.485441 0.966611 -0.947435 9 6 0 -0.096326 0.604355 1.303224 10 1 0 0.770542 0.871683 1.881523 11 6 0 -0.500390 -0.725516 1.301718 12 1 0 -1.485441 -0.966611 0.947435 13 1 0 -0.146674 -1.378454 2.080559 14 6 0 -0.497653 1.461974 0.285977 15 1 0 -0.141433 2.477497 0.290054 16 1 0 -1.482759 1.350688 -0.128181 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5929474 4.0432206 2.4755113 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 231.8677522067 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= 7.95D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jc6613\Desktop\Year 3 Labs\1C\ts_chair_berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000037 0.000488 0.000007 Ang= -0.06 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (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) = -231.619314877 A.U. after 8 cycles NFock= 8 Conv=0.93D-08 -V/T= 2.0017 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 0.000111792 0.000368976 0.000520533 2 1 0.000042534 -0.000055927 -0.000058665 3 6 0.000257912 -0.000512718 -0.000314332 4 1 -0.000039652 0.000027599 -0.000174736 5 1 0.000031080 0.000070388 0.000014372 6 6 0.000184359 -0.000449196 -0.000292491 7 1 0.000016776 0.000043473 0.000114924 8 1 0.000072607 0.000044396 -0.000141105 9 6 -0.000111792 -0.000368976 -0.000520533 10 1 -0.000042534 0.000055927 0.000058665 11 6 -0.000184359 0.000449196 0.000292491 12 1 -0.000072607 -0.000044396 0.000141105 13 1 -0.000016776 -0.000043473 -0.000114924 14 6 -0.000257912 0.000512718 0.000314332 15 1 -0.000031080 -0.000070388 -0.000014372 16 1 0.000039652 -0.000027599 0.000174736 ------------------------------------------------------------------- Cartesian Forces: Max 0.000520533 RMS 0.000229040 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000221941 RMS 0.000087282 Search for a saddle point. Step number 15 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05310 0.00707 0.01202 0.01301 0.01397 Eigenvalues --- 0.01544 0.01660 0.02060 0.02175 0.02265 Eigenvalues --- 0.02552 0.02892 0.03015 0.03436 0.03537 Eigenvalues --- 0.03774 0.04046 0.04522 0.05802 0.06855 Eigenvalues --- 0.07174 0.07440 0.07735 0.08701 0.12127 Eigenvalues --- 0.12492 0.14966 0.18012 0.22966 0.24822 Eigenvalues --- 0.28129 0.32639 0.38234 0.38532 0.40152 Eigenvalues --- 0.40890 0.40917 0.40928 0.40963 0.41348 Eigenvalues --- 0.41800 0.49811 Eigenvectors required to have negative eigenvalues: A15 A25 A16 A32 A28 1 -0.21589 -0.21111 0.21102 0.20717 -0.20658 A9 R2 R15 R14 R3 1 -0.20656 0.20304 -0.20019 0.19769 -0.19374 RFO step: Lambda0=1.151298459D-08 Lambda=-1.30903544D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00185865 RMS(Int)= 0.00000366 Iteration 2 RMS(Cart)= 0.00000319 RMS(Int)= 0.00000189 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000189 ClnCor: largest displacement from symmetrization is 2.37D-03 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03297 0.00001 0.00000 0.00017 0.00017 2.03315 R2 2.62622 -0.00014 0.00000 -0.00060 -0.00060 2.62562 R3 2.62653 -0.00014 0.00000 -0.00092 -0.00092 2.62562 R4 2.03033 -0.00022 0.00000 -0.00039 -0.00039 2.02994 R5 2.03372 -0.00008 0.00000 -0.00027 -0.00027 2.03344 R6 4.51140 0.00020 0.00000 0.00695 0.00744 4.51884 R7 4.51202 0.00019 0.00000 0.00670 0.00664 4.51866 R8 5.86391 0.00003 0.00000 0.00622 0.00647 5.87038 R9 2.03357 -0.00006 0.00000 -0.00011 -0.00011 2.03346 R10 2.03000 -0.00008 0.00000 -0.00008 -0.00008 2.02992 R11 4.51202 0.00020 0.00000 0.00708 0.00664 4.51866 R12 4.51140 0.00022 0.00000 0.00732 0.00744 4.51884 R13 2.03297 0.00001 0.00000 0.00017 0.00017 2.03315 R14 2.62653 -0.00015 0.00000 -0.00110 -0.00092 2.62562 R15 2.62622 -0.00014 0.00000 -0.00037 -0.00060 2.62562 R16 2.03000 -0.00009 0.00000 -0.00022 -0.00008 2.02992 R17 2.03357 -0.00006 0.00000 -0.00014 -0.00011 2.03346 R18 2.03372 -0.00008 0.00000 -0.00024 -0.00027 2.03344 R19 2.03033 -0.00020 0.00000 -0.00020 -0.00039 2.02994 A1 2.06329 -0.00010 0.00000 -0.00091 -0.00092 2.06237 A2 2.06303 -0.00006 0.00000 -0.00076 -0.00076 2.06226 A3 2.10100 0.00019 0.00000 0.00283 0.00282 2.10383 A4 2.07489 -0.00010 0.00000 0.00016 0.00016 2.07505 A5 2.07597 0.00013 0.00000 0.00051 0.00051 2.07648 A6 1.58104 -0.00004 0.00000 -0.00141 -0.00099 1.58005 A7 1.98525 0.00001 0.00000 0.00076 0.00076 1.98601 A8 1.49352 0.00002 0.00000 -0.00086 -0.00115 1.49238 A9 0.99445 0.00002 0.00000 -0.00006 -0.00001 0.99443 A10 2.07625 0.00007 0.00000 -0.00013 -0.00013 2.07612 A11 2.07337 -0.00001 0.00000 0.00211 0.00211 2.07548 A12 1.58039 0.00003 0.00000 0.00089 0.00040 1.58079 A13 1.98660 -0.00002 0.00000 -0.00090 -0.00091 1.98569 A14 1.49457 -0.00003 0.00000 -0.00323 -0.00287 1.49170 A15 2.14215 -0.00004 0.00000 -0.00003 0.00013 2.14228 A16 0.99470 0.00001 0.00000 -0.00031 -0.00035 0.99435 A17 2.06303 -0.00006 0.00000 -0.00061 -0.00076 2.06226 A18 2.06329 -0.00010 0.00000 -0.00111 -0.00092 2.06237 A19 2.10100 0.00019 0.00000 0.00287 0.00282 2.10383 A20 1.58039 0.00004 0.00000 0.00026 0.00040 1.58079 A21 1.49457 -0.00002 0.00000 -0.00244 -0.00287 1.49170 A22 2.07337 -0.00001 0.00000 0.00123 0.00211 2.07548 A23 2.07625 0.00007 0.00000 0.00021 -0.00013 2.07612 A24 1.98660 -0.00003 0.00000 -0.00032 -0.00091 1.98569 A25 0.99470 0.00003 0.00000 -0.00016 -0.00035 0.99435 A26 1.58104 -0.00004 0.00000 -0.00084 -0.00099 1.58005 A27 1.49352 0.00002 0.00000 -0.00148 -0.00115 1.49238 A28 2.14240 0.00001 0.00000 -0.00013 -0.00027 2.14214 A29 2.07597 0.00012 0.00000 0.00013 0.00051 2.07648 A30 2.07489 -0.00011 0.00000 0.00115 0.00016 2.07505 A31 1.98525 0.00002 0.00000 0.00004 0.00076 1.98601 A32 0.99445 0.00001 0.00000 -0.00021 -0.00001 0.99443 D1 2.87055 0.00001 0.00000 -0.00076 -0.00076 2.86979 D2 0.31955 -0.00006 0.00000 -0.00360 -0.00360 0.31594 D3 -1.16860 -0.00006 0.00000 -0.00182 -0.00172 -1.17032 D4 -0.63008 0.00007 0.00000 0.00262 0.00262 -0.62746 D5 3.10210 0.00000 0.00000 -0.00022 -0.00022 3.10188 D6 1.61395 0.00001 0.00000 0.00156 0.00166 1.61561 D7 -0.31986 0.00004 0.00000 0.00378 0.00378 -0.31608 D8 -2.87150 0.00000 0.00000 0.00212 0.00213 -2.86938 D9 1.16911 0.00003 0.00000 0.00058 0.00073 1.16984 D10 -3.10246 -0.00001 0.00000 0.00043 0.00043 -3.10203 D11 0.62908 -0.00005 0.00000 -0.00123 -0.00122 0.62785 D12 -1.61349 -0.00002 0.00000 -0.00277 -0.00262 -1.61611 D13 1.87736 -0.00015 0.00000 -0.00319 -0.00331 1.87405 D14 -1.82563 -0.00005 0.00000 -0.00056 -0.00068 -1.82630 D15 -2.03215 0.00019 0.00000 0.00390 0.00499 -2.02716 D16 2.17429 0.00006 0.00000 0.00325 0.00436 2.17865 D17 -2.02959 0.00003 0.00000 0.00117 0.00123 -2.02835 D18 2.17655 -0.00004 0.00000 0.00091 0.00131 2.17786 D19 -1.87482 -0.00001 0.00000 -0.00071 -0.00081 -1.87563 D20 1.82784 -0.00008 0.00000 -0.00247 -0.00257 1.82527 D21 0.07108 -0.00001 0.00000 0.00248 0.00180 0.07288 D22 2.02959 -0.00002 0.00000 -0.00245 -0.00123 2.02835 D23 -2.17655 0.00005 0.00000 -0.00255 -0.00131 -2.17786 D24 -0.15850 -0.00001 0.00000 -0.00584 -0.00431 -0.16281 D25 2.03215 -0.00018 0.00000 -0.00510 -0.00499 2.02716 D26 -2.17429 -0.00005 0.00000 -0.00486 -0.00436 -2.17865 D27 -0.15852 -0.00001 0.00000 -0.00584 -0.00428 -0.16280 D28 -1.16911 -0.00004 0.00000 -0.00074 -0.00073 -1.16984 D29 2.87150 0.00001 0.00000 -0.00145 -0.00213 2.86938 D30 0.31986 -0.00004 0.00000 -0.00339 -0.00378 0.31608 D31 1.61349 0.00002 0.00000 0.00258 0.00262 1.61611 D32 -0.62908 0.00006 0.00000 0.00186 0.00122 -0.62785 D33 3.10246 0.00001 0.00000 -0.00008 -0.00043 3.10203 D34 1.16860 0.00006 0.00000 0.00176 0.00172 1.17032 D35 -0.31955 0.00006 0.00000 0.00392 0.00360 -0.31594 D36 -2.87055 -0.00001 0.00000 0.00152 0.00076 -2.86979 D37 -1.61395 0.00000 0.00000 -0.00165 -0.00166 -1.61561 D38 -3.10210 0.00000 0.00000 0.00051 0.00022 -3.10188 D39 0.63008 -0.00007 0.00000 -0.00190 -0.00262 0.62746 D40 1.87482 0.00000 0.00000 0.00029 0.00081 1.87563 D41 -1.82784 0.00008 0.00000 0.00227 0.00257 -1.82527 D42 0.07109 0.00000 0.00000 0.00248 0.00178 0.07287 D43 -1.87736 0.00015 0.00000 0.00278 0.00331 -1.87405 D44 1.82563 0.00005 0.00000 0.00049 0.00068 1.82630 Item Value Threshold Converged? Maximum Force 0.000222 0.000450 YES RMS Force 0.000087 0.000300 YES Maximum Displacement 0.005728 0.001800 NO RMS Displacement 0.001853 0.001200 NO Predicted change in Energy=-6.315075D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.097470 -0.604497 -1.301565 2 1 0 -0.769198 -0.871945 -1.880280 3 6 0 0.499243 -1.464206 -0.286692 4 1 0 1.484186 -1.353719 0.127526 5 1 0 0.141582 -2.479070 -0.291189 6 6 0 0.501497 0.724879 -1.301976 7 1 0 0.145470 1.377278 -2.080133 8 1 0 1.486624 0.968447 -0.949723 9 6 0 -0.097470 0.604497 1.301565 10 1 0 0.769198 0.871945 1.880280 11 6 0 -0.501497 -0.724879 1.301976 12 1 0 -1.486624 -0.968447 0.949723 13 1 0 -0.145470 -1.377278 2.080133 14 6 0 -0.499243 1.464206 0.286692 15 1 0 -0.141582 2.479070 0.291189 16 1 0 -1.484186 1.353719 -0.127526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075896 0.000000 3 C 1.389420 2.121141 0.000000 4 H 2.127585 3.056326 1.074196 0.000000 5 H 2.129983 2.436714 1.076053 1.801200 0.000000 6 C 1.389417 2.121073 2.413069 2.707347 3.378834 7 H 2.129767 2.436301 3.378701 3.758227 4.251088 8 H 2.127839 3.056422 2.707829 2.559869 3.758747 9 C 2.876797 3.571448 2.675474 2.777520 3.478850 10 H 3.571448 4.421496 3.197850 2.921803 4.042089 11 C 2.674263 3.196880 2.017907 2.391173 2.455384 12 H 2.776709 2.921118 2.391269 3.106470 2.544189 13 H 3.477369 4.040949 2.454602 2.543424 2.630497 14 C 2.675474 3.197850 3.146640 3.449642 4.036586 15 H 3.478850 4.042089 4.036586 4.166555 5.000249 16 H 2.777520 2.921803 3.449642 4.025731 4.166555 6 7 8 9 10 6 C 0.000000 7 H 1.076062 0.000000 8 H 1.074190 1.801018 0.000000 9 C 2.674263 3.477369 2.776709 0.000000 10 H 3.196880 4.040949 2.921118 1.075896 0.000000 11 C 3.144576 4.034389 3.448207 1.389417 2.121073 12 H 3.448207 4.164875 4.024881 2.127839 3.056422 13 H 4.034389 4.998004 4.164875 2.129767 2.436301 14 C 2.017907 2.454602 2.391269 1.389420 2.121141 15 H 2.455384 2.630497 2.544189 2.129983 2.436714 16 H 2.391173 2.543424 3.106470 2.127585 3.056326 11 12 13 14 15 11 C 0.000000 12 H 1.074190 0.000000 13 H 1.076062 1.801018 0.000000 14 C 2.413069 2.707829 3.378701 0.000000 15 H 3.378834 3.758747 4.251088 1.076053 0.000000 16 H 2.707347 2.559869 3.758227 1.074196 1.801200 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.097470 -0.604497 -1.301565 2 1 0 -0.769198 -0.871945 -1.880280 3 6 0 0.499243 -1.464206 -0.286692 4 1 0 1.484186 -1.353719 0.127526 5 1 0 0.141582 -2.479070 -0.291189 6 6 0 0.501497 0.724879 -1.301976 7 1 0 0.145470 1.377278 -2.080133 8 1 0 1.486624 0.968447 -0.949723 9 6 0 -0.097470 0.604497 1.301565 10 1 0 0.769198 0.871945 1.880280 11 6 0 -0.501497 -0.724879 1.301976 12 1 0 -1.486624 -0.968447 0.949723 13 1 0 -0.145470 -1.377278 2.080133 14 6 0 -0.499243 1.464206 0.286692 15 1 0 -0.141582 2.479070 0.291189 16 1 0 -1.484186 1.353719 -0.127526 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5887463 4.0407695 2.4734738 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 231.8106699498 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= 7.95D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jc6613\Desktop\Year 3 Labs\1C\ts_chair_berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000095 0.000178 -0.000102 Ang= 0.03 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (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) = -231.619320274 A.U. after 8 cycles NFock= 8 Conv=0.84D-08 -V/T= 2.0017 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 -0.000000075 -0.000060678 -0.000168117 2 1 0.000019336 0.000000369 0.000012106 3 6 -0.000033367 0.000046955 -0.000206081 4 1 0.000034021 0.000071871 0.000039783 5 1 0.000002437 0.000021680 0.000002063 6 6 -0.000041394 -0.000039196 -0.000293175 7 1 0.000025423 -0.000018000 -0.000011850 8 1 0.000036775 -0.000056605 0.000108304 9 6 0.000000075 0.000060678 0.000168117 10 1 -0.000019336 -0.000000369 -0.000012106 11 6 0.000041394 0.000039196 0.000293175 12 1 -0.000036775 0.000056605 -0.000108304 13 1 -0.000025423 0.000018000 0.000011850 14 6 0.000033367 -0.000046955 0.000206081 15 1 -0.000002437 -0.000021680 -0.000002063 16 1 -0.000034021 -0.000071871 -0.000039783 ------------------------------------------------------------------- Cartesian Forces: Max 0.000293175 RMS 0.000089730 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000163010 RMS 0.000067651 Search for a saddle point. Step number 16 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05308 0.00676 0.01204 0.01250 0.01425 Eigenvalues --- 0.01544 0.01670 0.01941 0.02184 0.02256 Eigenvalues --- 0.02516 0.02702 0.02947 0.03383 0.03749 Eigenvalues --- 0.03790 0.04053 0.04519 0.05771 0.06877 Eigenvalues --- 0.07170 0.07363 0.07465 0.08752 0.12148 Eigenvalues --- 0.12501 0.14966 0.18196 0.22969 0.24792 Eigenvalues --- 0.28117 0.32650 0.38285 0.38526 0.40143 Eigenvalues --- 0.40890 0.40912 0.40928 0.40960 0.41348 Eigenvalues --- 0.41799 0.49791 Eigenvectors required to have negative eigenvalues: A15 A25 A16 A9 A32 1 -0.21454 -0.21211 0.20946 -0.20804 0.20534 A28 R2 R15 R14 R3 1 -0.20470 0.20312 -0.19996 0.19806 -0.19359 RFO step: Lambda0=1.930833965D-12 Lambda=-5.53058318D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00188778 RMS(Int)= 0.00000179 Iteration 2 RMS(Cart)= 0.00000126 RMS(Int)= 0.00000093 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000093 ClnCor: largest displacement from symmetrization is 5.28D-03 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03315 -0.00002 0.00000 -0.00006 -0.00006 2.03309 R2 2.62562 -0.00004 0.00000 -0.00056 -0.00056 2.62506 R3 2.62562 -0.00009 0.00000 0.00013 0.00013 2.62575 R4 2.02994 0.00011 0.00000 -0.00022 -0.00022 2.02971 R5 2.03344 -0.00002 0.00000 -0.00012 -0.00012 2.03333 R6 4.51884 0.00010 0.00000 0.00517 0.00512 4.52397 R7 4.51866 0.00008 0.00000 0.00400 0.00238 4.52104 R8 5.87038 -0.00004 0.00000 0.00219 0.00152 5.87189 R9 2.03346 -0.00001 0.00000 -0.00003 -0.00003 2.03343 R10 2.02992 0.00009 0.00000 0.00049 0.00049 2.03041 R11 4.51866 0.00007 0.00000 0.00189 0.00238 4.52104 R12 4.51884 0.00008 0.00000 0.00341 0.00512 4.52397 R13 2.03315 -0.00002 0.00000 -0.00005 -0.00006 2.03309 R14 2.62562 -0.00010 0.00000 -0.00055 0.00013 2.62575 R15 2.62562 -0.00003 0.00000 0.00015 -0.00056 2.62506 R16 2.02992 0.00010 0.00000 0.00012 0.00049 2.03041 R17 2.03346 -0.00001 0.00000 -0.00007 -0.00003 2.03343 R18 2.03344 -0.00002 0.00000 -0.00009 -0.00012 2.03333 R19 2.02994 0.00010 0.00000 0.00009 -0.00022 2.02971 A1 2.06237 0.00004 0.00000 0.00042 0.00042 2.06279 A2 2.06226 0.00006 0.00000 0.00020 0.00020 2.06246 A3 2.10383 -0.00011 0.00000 -0.00056 -0.00056 2.10326 A4 2.07505 0.00005 0.00000 -0.00159 -0.00158 2.07347 A5 2.07648 -0.00006 0.00000 0.00029 0.00029 2.07677 A6 1.58005 0.00008 0.00000 0.00061 0.00158 1.58163 A7 1.98601 0.00003 0.00000 0.00186 0.00186 1.98787 A8 1.49238 0.00003 0.00000 0.00062 0.00005 1.49243 A9 0.99443 0.00016 0.00000 0.00218 0.00237 0.99680 A10 2.07612 -0.00002 0.00000 0.00015 0.00015 2.07627 A11 2.07548 0.00004 0.00000 0.00082 0.00082 2.07630 A12 1.58079 0.00002 0.00000 -0.00007 -0.00110 1.57969 A13 1.98569 0.00000 0.00000 -0.00029 -0.00029 1.98541 A14 1.49170 0.00007 0.00000 0.00015 0.00082 1.49252 A15 2.14228 -0.00013 0.00000 -0.00131 -0.00086 2.14142 A16 0.99435 0.00013 0.00000 0.00138 0.00119 0.99554 A17 2.06226 0.00006 0.00000 0.00053 0.00020 2.06246 A18 2.06237 0.00004 0.00000 0.00002 0.00042 2.06279 A19 2.10383 -0.00011 0.00000 -0.00045 -0.00056 2.10326 A20 1.58079 0.00001 0.00000 -0.00198 -0.00110 1.57969 A21 1.49170 0.00008 0.00000 0.00222 0.00082 1.49252 A22 2.07548 0.00002 0.00000 -0.00033 0.00082 2.07630 A23 2.07612 -0.00001 0.00000 0.00056 0.00015 2.07627 A24 1.98569 0.00002 0.00000 0.00062 -0.00029 1.98541 A25 0.99435 0.00016 0.00000 0.00168 0.00119 0.99554 A26 1.58005 0.00009 0.00000 0.00241 0.00158 1.58163 A27 1.49238 0.00002 0.00000 -0.00105 0.00005 1.49243 A28 2.14214 -0.00014 0.00000 -0.00219 -0.00244 2.13969 A29 2.07648 -0.00007 0.00000 -0.00017 0.00029 2.07677 A30 2.07505 0.00006 0.00000 -0.00035 -0.00158 2.07347 A31 1.98601 0.00001 0.00000 0.00089 0.00186 1.98787 A32 0.99443 0.00014 0.00000 0.00203 0.00237 0.99680 D1 2.86979 0.00006 0.00000 0.00177 0.00177 2.87157 D2 0.31594 0.00003 0.00000 0.00012 0.00012 0.31606 D3 -1.17032 -0.00006 0.00000 -0.00092 -0.00081 -1.17113 D4 -0.62746 0.00003 0.00000 0.00198 0.00198 -0.62548 D5 3.10188 0.00000 0.00000 0.00033 0.00033 3.10220 D6 1.61561 -0.00009 0.00000 -0.00071 -0.00060 1.61501 D7 -0.31608 -0.00001 0.00000 0.00178 0.00178 -0.31430 D8 -2.86938 -0.00005 0.00000 0.00063 0.00063 -2.86875 D9 1.16984 0.00008 0.00000 0.00191 0.00210 1.17194 D10 -3.10203 0.00002 0.00000 0.00152 0.00152 -3.10051 D11 0.62785 -0.00001 0.00000 0.00037 0.00037 0.62823 D12 -1.61611 0.00011 0.00000 0.00166 0.00185 -1.61427 D13 1.87405 0.00005 0.00000 0.00003 -0.00014 1.87390 D14 -1.82630 0.00006 0.00000 0.00117 0.00100 -1.82531 D15 -2.02716 -0.00011 0.00000 -0.00240 -0.00027 -2.02743 D16 2.17865 -0.00005 0.00000 -0.00262 -0.00043 2.17822 D17 -2.02835 -0.00003 0.00000 -0.00218 -0.00181 -2.03016 D18 2.17786 -0.00002 0.00000 -0.00284 -0.00202 2.17583 D19 -1.87563 0.00004 0.00000 0.00079 0.00065 -1.87498 D20 1.82527 0.00001 0.00000 -0.00043 -0.00056 1.82471 D21 0.07288 -0.00001 0.00000 0.00032 -0.00094 0.07194 D22 2.02835 0.00003 0.00000 -0.00039 0.00181 2.03016 D23 -2.17786 0.00001 0.00000 -0.00024 0.00202 -2.17583 D24 -0.16281 0.00003 0.00000 -0.00077 0.00204 -0.16077 D25 2.02716 0.00011 0.00000 -0.00024 0.00027 2.02743 D26 -2.17865 0.00004 0.00000 -0.00058 0.00043 -2.17822 D27 -0.16280 0.00003 0.00000 -0.00069 0.00218 -0.16061 D28 -1.16984 -0.00009 0.00000 -0.00241 -0.00210 -1.17194 D29 2.86938 0.00007 0.00000 0.00076 -0.00063 2.86875 D30 0.31608 0.00001 0.00000 -0.00099 -0.00178 0.31430 D31 1.61611 -0.00013 0.00000 -0.00209 -0.00185 1.61427 D32 -0.62785 0.00004 0.00000 0.00109 -0.00037 -0.62823 D33 3.10203 -0.00003 0.00000 -0.00067 -0.00152 3.10051 D34 1.17032 0.00004 0.00000 0.00078 0.00081 1.17113 D35 -0.31594 -0.00003 0.00000 0.00063 -0.00012 -0.31606 D36 -2.86979 -0.00004 0.00000 -0.00035 -0.00177 -2.87157 D37 -1.61561 0.00007 0.00000 0.00035 0.00060 -1.61501 D38 -3.10188 0.00000 0.00000 0.00020 -0.00033 -3.10220 D39 0.62746 -0.00001 0.00000 -0.00078 -0.00198 0.62548 D40 1.87563 -0.00006 0.00000 -0.00210 -0.00065 1.87498 D41 -1.82527 -0.00001 0.00000 -0.00044 0.00056 -1.82471 D42 0.07287 -0.00001 0.00000 0.00026 -0.00105 0.07183 D43 -1.87405 -0.00008 0.00000 -0.00109 0.00014 -1.87390 D44 1.82630 -0.00006 0.00000 -0.00170 -0.00100 1.82531 Item Value Threshold Converged? Maximum Force 0.000163 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.006299 0.001800 NO RMS Displacement 0.001889 0.001200 NO Predicted change in Energy=-1.931228D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.097788 -0.605346 -1.303657 2 1 0 -0.768526 -0.873227 -1.882647 3 6 0 0.499630 -1.463987 -0.288313 4 1 0 1.483999 -1.350386 0.126121 5 1 0 0.142741 -2.479059 -0.292014 6 6 0 0.501784 0.724113 -1.304330 7 1 0 0.144896 1.376737 -2.081882 8 1 0 1.487013 0.968689 -0.952277 9 6 0 -0.097788 0.605346 1.303657 10 1 0 0.768526 0.873227 1.882647 11 6 0 -0.501784 -0.724113 1.304330 12 1 0 -1.487013 -0.968689 0.952277 13 1 0 -0.144896 -1.376737 2.081882 14 6 0 -0.499630 1.463987 0.288313 15 1 0 -0.142741 2.479059 0.292014 16 1 0 -1.483999 1.350386 -0.126121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075866 0.000000 3 C 1.389124 2.121112 0.000000 4 H 2.126249 3.055601 1.074078 0.000000 5 H 2.129846 2.437051 1.075990 1.802142 0.000000 6 C 1.389487 2.121233 2.412484 2.704530 3.378462 7 H 2.129908 2.436467 3.378231 3.755753 4.250976 8 H 2.128615 3.057073 2.708078 2.557550 3.758987 9 C 2.881339 3.576115 2.678324 2.777324 3.481031 10 H 3.576115 4.426066 3.201240 2.922625 4.044574 11 C 2.678654 3.201594 2.021572 2.392431 2.458366 12 H 2.780801 2.926112 2.393979 3.107273 2.546680 13 H 3.480778 4.044740 2.457814 2.545387 2.633103 14 C 2.678324 3.201240 3.147071 3.446997 4.036959 15 H 3.481031 4.044574 4.036959 4.163947 5.000553 16 H 2.777324 2.922625 3.446997 4.020798 4.163947 6 7 8 9 10 6 C 0.000000 7 H 1.076046 0.000000 8 H 1.074447 1.801053 0.000000 9 C 2.678654 3.480778 2.780801 0.000000 10 H 3.201594 4.044740 2.926112 1.075866 0.000000 11 C 3.147953 4.037103 3.451545 1.389487 2.121233 12 H 3.451545 4.167766 4.028100 2.128615 3.057073 13 H 4.037103 5.000253 4.167766 2.129908 2.436467 14 C 2.021572 2.457814 2.393979 1.389124 2.121112 15 H 2.458366 2.633103 2.546680 2.129846 2.437051 16 H 2.392431 2.545387 3.107273 2.126249 3.055601 11 12 13 14 15 11 C 0.000000 12 H 1.074447 0.000000 13 H 1.076046 1.801053 0.000000 14 C 2.412484 2.708078 3.378231 0.000000 15 H 3.378462 3.758987 4.250976 1.075990 0.000000 16 H 2.704530 2.557550 3.755753 1.074078 1.802142 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.097788 -0.605346 -1.303657 2 1 0 -0.768526 -0.873227 -1.882647 3 6 0 0.499630 -1.463987 -0.288313 4 1 0 1.483999 -1.350386 0.126121 5 1 0 0.142741 -2.479059 -0.292014 6 6 0 0.501784 0.724113 -1.304330 7 1 0 0.144896 1.376737 -2.081882 8 1 0 1.487013 0.968689 -0.952277 9 6 0 -0.097788 0.605346 1.303657 10 1 0 0.768526 0.873227 1.882647 11 6 0 -0.501784 -0.724113 1.304330 12 1 0 -1.487013 -0.968689 0.952277 13 1 0 -0.144896 -1.376737 2.081882 14 6 0 -0.499630 1.463987 0.288313 15 1 0 -0.142741 2.479059 0.292014 16 1 0 -1.483999 1.350386 -0.126121 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907592 4.0287342 2.4695014 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 231.7032636756 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= 7.95D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jc6613\Desktop\Year 3 Labs\1C\ts_chair_berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000049 -0.000154 -0.000152 Ang= 0.03 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (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) = -231.619319424 A.U. after 8 cycles NFock= 8 Conv=0.59D-08 -V/T= 2.0017 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 -0.000181333 0.000384022 0.000224598 2 1 -0.000002541 0.000015721 0.000003943 3 6 0.000015141 0.000058640 0.000010670 4 1 0.000089470 -0.000145278 0.000130573 5 1 0.000079677 -0.000005551 0.000080612 6 6 0.000019670 0.000065449 -0.000094739 7 1 -0.000003043 -0.000005345 0.000002608 8 1 -0.000170557 -0.000170898 0.000124782 9 6 0.000181333 -0.000384022 -0.000224598 10 1 0.000002541 -0.000015721 -0.000003943 11 6 -0.000019670 -0.000065449 0.000094739 12 1 0.000170557 0.000170898 -0.000124782 13 1 0.000003043 0.000005345 -0.000002608 14 6 -0.000015141 -0.000058640 -0.000010670 15 1 -0.000079677 0.000005551 -0.000080612 16 1 -0.000089470 0.000145278 -0.000130573 ------------------------------------------------------------------- Cartesian Forces: Max 0.000384022 RMS 0.000126069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000227564 RMS 0.000085500 Search for a saddle point. Step number 17 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05304 0.00495 0.00810 0.01212 0.01360 Eigenvalues --- 0.01544 0.01677 0.01982 0.02022 0.02249 Eigenvalues --- 0.02459 0.02636 0.02943 0.03360 0.03768 Eigenvalues --- 0.04025 0.04355 0.04521 0.05824 0.06929 Eigenvalues --- 0.07188 0.07452 0.08607 0.10093 0.12150 Eigenvalues --- 0.12535 0.14972 0.19214 0.22982 0.24859 Eigenvalues --- 0.28141 0.32694 0.38470 0.38570 0.40234 Eigenvalues --- 0.40890 0.40921 0.40929 0.40960 0.41351 Eigenvalues --- 0.41800 0.49763 Eigenvectors required to have negative eigenvalues: A25 A9 A15 A16 R2 1 -0.21488 -0.21172 -0.21165 0.20663 0.20361 A32 A28 R15 R14 R3 1 0.20190 -0.20111 -0.19988 0.19823 -0.19397 RFO step: Lambda0=5.432890089D-09 Lambda=-5.67338686D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00116234 RMS(Int)= 0.00000110 Iteration 2 RMS(Cart)= 0.00000075 RMS(Int)= 0.00000045 ClnCor: largest displacement from symmetrization is 1.69D-03 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03309 0.00000 0.00000 -0.00002 -0.00002 2.03307 R2 2.62506 0.00018 0.00000 0.00037 0.00037 2.62543 R3 2.62575 -0.00023 0.00000 -0.00025 -0.00025 2.62550 R4 2.02971 0.00005 0.00000 0.00014 0.00014 2.02986 R5 2.03333 -0.00002 0.00000 0.00003 0.00003 2.03336 R6 4.52397 -0.00015 0.00000 -0.00487 -0.00459 4.51938 R7 4.52104 -0.00008 0.00000 -0.00149 -0.00188 4.51916 R8 5.87189 0.00003 0.00000 -0.00303 -0.00300 5.86890 R9 2.03343 0.00000 0.00000 -0.00004 -0.00004 2.03339 R10 2.03041 -0.00013 0.00000 -0.00042 -0.00042 2.02999 R11 4.52104 -0.00006 0.00000 -0.00179 -0.00188 4.51916 R12 4.52397 -0.00015 0.00000 -0.00499 -0.00459 4.51938 R13 2.03309 0.00000 0.00000 -0.00002 -0.00002 2.03307 R14 2.62575 -0.00022 0.00000 -0.00042 -0.00025 2.62550 R15 2.62506 0.00017 0.00000 0.00055 0.00037 2.62543 R16 2.03041 -0.00014 0.00000 -0.00056 -0.00042 2.02999 R17 2.03343 0.00000 0.00000 -0.00005 -0.00004 2.03339 R18 2.03333 -0.00002 0.00000 0.00005 0.00003 2.03336 R19 2.02971 0.00005 0.00000 0.00033 0.00014 2.02986 A1 2.06279 0.00000 0.00000 -0.00006 -0.00006 2.06273 A2 2.06246 -0.00006 0.00000 0.00027 0.00027 2.06273 A3 2.10326 0.00008 0.00000 -0.00006 -0.00005 2.10321 A4 2.07347 0.00007 0.00000 0.00116 0.00116 2.07463 A5 2.07677 0.00004 0.00000 0.00004 0.00004 2.07681 A6 1.58163 -0.00013 0.00000 -0.00186 -0.00151 1.58011 A7 1.98787 -0.00009 0.00000 -0.00129 -0.00129 1.98658 A8 1.49243 0.00002 0.00000 0.00086 0.00068 1.49311 A9 0.99680 -0.00014 0.00000 -0.00077 -0.00071 0.99609 A10 2.07627 0.00009 0.00000 0.00041 0.00041 2.07668 A11 2.07630 -0.00013 0.00000 -0.00111 -0.00112 2.07518 A12 1.57969 -0.00002 0.00000 0.00088 0.00052 1.58021 A13 1.98541 0.00005 0.00000 0.00082 0.00082 1.98623 A14 1.49252 -0.00007 0.00000 -0.00006 0.00018 1.49270 A15 2.14142 0.00013 0.00000 -0.00082 -0.00067 2.14075 A16 0.99554 -0.00009 0.00000 0.00053 0.00046 0.99600 A17 2.06246 -0.00006 0.00000 0.00036 0.00027 2.06273 A18 2.06279 0.00000 0.00000 -0.00017 -0.00006 2.06273 A19 2.10326 0.00008 0.00000 -0.00001 -0.00005 2.10321 A20 1.57969 -0.00003 0.00000 0.00029 0.00052 1.58021 A21 1.49252 -0.00008 0.00000 0.00060 0.00018 1.49270 A22 2.07630 -0.00014 0.00000 -0.00156 -0.00112 2.07518 A23 2.07627 0.00008 0.00000 0.00058 0.00041 2.07668 A24 1.98541 0.00005 0.00000 0.00119 0.00082 1.98623 A25 0.99554 -0.00012 0.00000 0.00069 0.00046 0.99600 A26 1.58163 -0.00013 0.00000 -0.00128 -0.00151 1.58011 A27 1.49243 0.00002 0.00000 0.00034 0.00068 1.49311 A28 2.13969 0.00009 0.00000 0.00107 0.00098 2.14067 A29 2.07677 0.00005 0.00000 -0.00013 0.00004 2.07681 A30 2.07347 0.00007 0.00000 0.00167 0.00116 2.07463 A31 1.98787 -0.00010 0.00000 -0.00169 -0.00129 1.98658 A32 0.99680 -0.00012 0.00000 -0.00084 -0.00071 0.99609 D1 2.87157 -0.00005 0.00000 -0.00090 -0.00090 2.87067 D2 0.31606 -0.00004 0.00000 -0.00032 -0.00032 0.31574 D3 -1.17113 0.00001 0.00000 -0.00028 -0.00025 -1.17139 D4 -0.62548 0.00002 0.00000 -0.00034 -0.00034 -0.62582 D5 3.10220 0.00003 0.00000 0.00023 0.00023 3.10244 D6 1.61501 0.00008 0.00000 0.00028 0.00030 1.61531 D7 -0.31430 0.00001 0.00000 -0.00111 -0.00111 -0.31541 D8 -2.86875 -0.00001 0.00000 -0.00158 -0.00158 -2.87034 D9 1.17194 -0.00009 0.00000 -0.00070 -0.00063 1.17131 D10 -3.10051 -0.00007 0.00000 -0.00160 -0.00160 -3.10211 D11 0.62823 -0.00009 0.00000 -0.00207 -0.00207 0.62615 D12 -1.61427 -0.00017 0.00000 -0.00119 -0.00112 -1.61539 D13 1.87390 -0.00003 0.00000 -0.00014 -0.00020 1.87370 D14 -1.82531 0.00000 0.00000 -0.00031 -0.00037 -1.82568 D15 -2.02743 -0.00005 0.00000 -0.00194 -0.00118 -2.02861 D16 2.17822 -0.00010 0.00000 -0.00211 -0.00133 2.17689 D17 -2.03016 0.00011 0.00000 0.00062 0.00074 -2.02942 D18 2.17583 0.00003 0.00000 0.00009 0.00038 2.17621 D19 -1.87498 0.00005 0.00000 0.00064 0.00059 -1.87440 D20 1.82471 0.00002 0.00000 0.00028 0.00022 1.82494 D21 0.07194 0.00000 0.00000 0.00022 -0.00024 0.07170 D22 2.03016 -0.00013 0.00000 -0.00154 -0.00074 2.02942 D23 -2.17583 -0.00004 0.00000 -0.00120 -0.00038 -2.17621 D24 -0.16077 0.00000 0.00000 -0.00044 0.00058 -0.16018 D25 2.02743 0.00004 0.00000 0.00101 0.00118 2.02861 D26 -2.17822 0.00009 0.00000 0.00098 0.00133 -2.17689 D27 -0.16061 0.00000 0.00000 -0.00060 0.00044 -0.16018 D28 -1.17194 0.00010 0.00000 0.00055 0.00063 -1.17131 D29 2.86875 -0.00001 0.00000 0.00215 0.00158 2.87034 D30 0.31430 -0.00001 0.00000 0.00138 0.00111 0.31541 D31 1.61427 0.00019 0.00000 0.00106 0.00112 1.61539 D32 -0.62823 0.00007 0.00000 0.00266 0.00207 -0.62615 D33 3.10051 0.00008 0.00000 0.00189 0.00160 3.10211 D34 1.17113 -0.00001 0.00000 0.00028 0.00025 1.17139 D35 -0.31606 0.00005 0.00000 0.00060 0.00032 -0.31574 D36 -2.87157 0.00004 0.00000 0.00143 0.00090 -2.87067 D37 -1.61501 -0.00008 0.00000 -0.00034 -0.00030 -1.61531 D38 -3.10220 -0.00002 0.00000 -0.00002 -0.00023 -3.10244 D39 0.62548 -0.00003 0.00000 0.00081 0.00034 0.62582 D40 1.87498 -0.00003 0.00000 -0.00108 -0.00059 1.87440 D41 -1.82471 -0.00002 0.00000 -0.00048 -0.00022 -1.82494 D42 0.07183 0.00000 0.00000 0.00034 -0.00013 0.07170 D43 -1.87390 0.00005 0.00000 -0.00019 0.00020 -1.87370 D44 1.82531 0.00000 0.00000 0.00016 0.00037 1.82568 Item Value Threshold Converged? Maximum Force 0.000228 0.000450 YES RMS Force 0.000085 0.000300 YES Maximum Displacement 0.004070 0.001800 NO RMS Displacement 0.001091 0.001200 YES Predicted change in Energy=-2.744805D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.097081 -0.605108 -1.302783 2 1 0 -0.769248 -0.873467 -1.881510 3 6 0 0.499917 -1.463881 -0.287680 4 1 0 1.484508 -1.351209 0.126679 5 1 0 0.143501 -2.479138 -0.291342 6 6 0 0.500705 0.724324 -1.303504 7 1 0 0.144555 1.376951 -2.081364 8 1 0 1.485417 0.968090 -0.950123 9 6 0 -0.097081 0.605108 1.302783 10 1 0 0.769248 0.873467 1.881510 11 6 0 -0.500705 -0.724324 1.303504 12 1 0 -1.485417 -0.968090 0.950123 13 1 0 -0.144555 -1.376951 2.081364 14 6 0 -0.499917 1.463881 0.287680 15 1 0 -0.143501 2.479138 0.291342 16 1 0 -1.484508 1.351209 -0.126679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075857 0.000000 3 C 1.389317 2.121241 0.000000 4 H 2.127200 3.056219 1.074154 0.000000 5 H 2.130060 2.437196 1.076008 1.801462 0.000000 6 C 1.389353 2.121275 2.412497 2.705758 3.378496 7 H 2.130023 2.437079 3.378448 3.756831 4.251306 8 H 2.127626 3.056522 2.706386 2.557078 3.757407 9 C 2.879460 3.574592 2.677068 2.777016 3.480185 10 H 3.574592 4.424824 3.200175 2.922364 4.043860 11 C 2.676620 3.199792 2.019915 2.391437 2.457216 12 H 2.776984 2.922327 2.391551 3.105687 2.545168 13 H 3.479451 4.043279 2.456678 2.544661 2.632020 14 C 2.677068 3.200175 3.146824 3.447984 4.036912 15 H 3.480185 4.043860 4.036912 4.165223 5.000640 16 H 2.777016 2.922364 3.447984 4.022723 4.165223 6 7 8 9 10 6 C 0.000000 7 H 1.076026 0.000000 8 H 1.074224 1.801329 0.000000 9 C 2.676620 3.479451 2.776984 0.000000 10 H 3.199792 4.043279 2.922327 1.075857 0.000000 11 C 3.146092 4.035969 3.447866 1.389353 2.121275 12 H 3.447866 4.164845 4.023131 2.127626 3.056522 13 H 4.035969 4.999586 4.164845 2.130023 2.437079 14 C 2.019915 2.456678 2.391551 1.389317 2.121241 15 H 2.457216 2.632020 2.545168 2.130060 2.437196 16 H 2.391437 2.544661 3.105687 2.127200 3.056219 11 12 13 14 15 11 C 0.000000 12 H 1.074224 0.000000 13 H 1.076026 1.801329 0.000000 14 C 2.412497 2.706386 3.378448 0.000000 15 H 3.378496 3.757407 4.251306 1.076008 0.000000 16 H 2.705758 2.557078 3.756831 1.074154 1.801462 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.097081 -0.605108 -1.302783 2 1 0 -0.769248 -0.873467 -1.881510 3 6 0 0.499917 -1.463881 -0.287680 4 1 0 1.484508 -1.351209 0.126679 5 1 0 0.143501 -2.479138 -0.291342 6 6 0 0.500705 0.724324 -1.303504 7 1 0 0.144555 1.376951 -2.081364 8 1 0 1.485417 0.968090 -0.950123 9 6 0 -0.097081 0.605108 1.302783 10 1 0 0.769248 0.873467 1.881510 11 6 0 -0.500705 -0.724324 1.303504 12 1 0 -1.485417 -0.968090 0.950123 13 1 0 -0.144555 -1.376951 2.081364 14 6 0 -0.499917 1.463881 0.287680 15 1 0 -0.143501 2.479138 0.291342 16 1 0 -1.484508 1.351209 -0.126679 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906778 4.0340892 2.4715087 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 231.7606644037 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= 7.94D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jc6613\Desktop\Year 3 Labs\1C\ts_chair_berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000037 -0.000117 -0.000108 Ang= 0.02 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (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) = -231.619322138 A.U. after 8 cycles NFock= 8 Conv=0.35D-08 -V/T= 2.0017 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 -0.000031745 0.000075742 0.000086265 2 1 -0.000000735 0.000008454 0.000003060 3 6 0.000029667 0.000038239 -0.000060993 4 1 0.000068553 -0.000013749 0.000012594 5 1 -0.000000112 0.000008144 0.000035080 6 6 0.000020767 0.000029402 -0.000084089 7 1 0.000013465 -0.000001381 0.000006046 8 1 0.000022403 -0.000051102 0.000005733 9 6 0.000031745 -0.000075742 -0.000086265 10 1 0.000000735 -0.000008454 -0.000003060 11 6 -0.000020767 -0.000029402 0.000084089 12 1 -0.000022403 0.000051102 -0.000005733 13 1 -0.000013465 0.000001381 -0.000006046 14 6 -0.000029667 -0.000038239 0.000060993 15 1 0.000000112 -0.000008144 -0.000035080 16 1 -0.000068553 0.000013749 -0.000012594 ------------------------------------------------------------------- Cartesian Forces: Max 0.000086265 RMS 0.000040004 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000069004 RMS 0.000021837 Search for a saddle point. Step number 18 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05302 0.00330 0.01061 0.01212 0.01351 Eigenvalues --- 0.01544 0.01618 0.01976 0.01997 0.02181 Eigenvalues --- 0.02399 0.02637 0.02979 0.03568 0.03771 Eigenvalues --- 0.04039 0.04522 0.05160 0.05775 0.06933 Eigenvalues --- 0.07191 0.07452 0.08630 0.10217 0.12152 Eigenvalues --- 0.12532 0.14972 0.19560 0.22988 0.24854 Eigenvalues --- 0.28142 0.32712 0.38502 0.38652 0.40291 Eigenvalues --- 0.40890 0.40924 0.40929 0.40959 0.41352 Eigenvalues --- 0.41800 0.49802 Eigenvectors required to have negative eigenvalues: A25 A9 A15 A16 R2 1 0.21662 0.21281 0.21030 -0.20522 -0.20354 A32 A28 R15 R14 R3 1 -0.20083 0.20031 0.19992 -0.19833 0.19367 RFO step: Lambda0=9.456581351D-12 Lambda=-1.03683452D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00104871 RMS(Int)= 0.00000121 Iteration 2 RMS(Cart)= 0.00000128 RMS(Int)= 0.00000068 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000068 ClnCor: largest displacement from symmetrization is 3.33D-03 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03307 0.00000 0.00000 -0.00002 -0.00002 2.03305 R2 2.62543 0.00001 0.00000 0.00011 0.00011 2.62554 R3 2.62550 -0.00007 0.00000 -0.00018 -0.00018 2.62532 R4 2.02986 0.00002 0.00000 0.00009 0.00009 2.02995 R5 2.03336 -0.00001 0.00000 -0.00005 -0.00005 2.03331 R6 4.51938 0.00000 0.00000 0.00157 0.00129 4.52067 R7 4.51916 0.00000 0.00000 0.00003 0.00089 4.52006 R8 5.86890 0.00004 0.00000 0.00118 0.00144 5.87033 R9 2.03339 -0.00001 0.00000 -0.00010 -0.00010 2.03329 R10 2.02999 -0.00002 0.00000 -0.00001 -0.00001 2.02998 R11 4.51916 0.00002 0.00000 0.00095 0.00089 4.52006 R12 4.51938 0.00001 0.00000 0.00224 0.00129 4.52067 R13 2.03307 0.00000 0.00000 -0.00003 -0.00002 2.03305 R14 2.62550 -0.00007 0.00000 0.00006 -0.00018 2.62532 R15 2.62543 0.00001 0.00000 -0.00014 0.00011 2.62554 R16 2.02999 -0.00004 0.00000 0.00005 -0.00001 2.02998 R17 2.03339 -0.00001 0.00000 -0.00008 -0.00010 2.03329 R18 2.03336 -0.00001 0.00000 -0.00007 -0.00005 2.03331 R19 2.02986 0.00003 0.00000 -0.00007 0.00009 2.02995 A1 2.06273 0.00000 0.00000 0.00041 0.00041 2.06314 A2 2.06273 -0.00001 0.00000 0.00044 0.00044 2.06318 A3 2.10321 0.00002 0.00000 -0.00034 -0.00034 2.10287 A4 2.07463 0.00000 0.00000 -0.00027 -0.00027 2.07436 A5 2.07681 0.00001 0.00000 0.00061 0.00061 2.07742 A6 1.58011 -0.00001 0.00000 -0.00047 -0.00107 1.57905 A7 1.98658 0.00000 0.00000 0.00063 0.00063 1.98721 A8 1.49311 -0.00002 0.00000 -0.00078 -0.00054 1.49257 A9 0.99609 -0.00003 0.00000 0.00016 0.00000 0.99608 A10 2.07668 0.00003 0.00000 0.00089 0.00089 2.07757 A11 2.07518 -0.00003 0.00000 -0.00087 -0.00087 2.07431 A12 1.58021 -0.00003 0.00000 -0.00238 -0.00176 1.57845 A13 1.98623 0.00000 0.00000 0.00053 0.00053 1.98676 A14 1.49270 0.00000 0.00000 0.00111 0.00080 1.49350 A15 2.14075 0.00004 0.00000 0.00080 0.00045 2.14120 A16 0.99600 -0.00003 0.00000 -0.00036 -0.00018 0.99581 A17 2.06273 -0.00001 0.00000 0.00028 0.00044 2.06318 A18 2.06273 0.00000 0.00000 0.00060 0.00041 2.06314 A19 2.10321 0.00002 0.00000 -0.00038 -0.00034 2.10287 A20 1.58021 -0.00003 0.00000 -0.00130 -0.00176 1.57845 A21 1.49270 0.00000 0.00000 -0.00002 0.00080 1.49350 A22 2.07518 -0.00003 0.00000 -0.00042 -0.00087 2.07431 A23 2.07668 0.00003 0.00000 0.00062 0.00089 2.07757 A24 1.98623 0.00001 0.00000 0.00022 0.00053 1.98676 A25 0.99600 -0.00003 0.00000 -0.00052 -0.00018 0.99581 A26 1.58011 -0.00001 0.00000 -0.00157 -0.00107 1.57905 A27 1.49311 -0.00002 0.00000 0.00010 -0.00054 1.49257 A28 2.14067 0.00002 0.00000 -0.00010 0.00010 2.14077 A29 2.07681 0.00001 0.00000 0.00091 0.00061 2.07742 A30 2.07463 0.00001 0.00000 -0.00079 -0.00027 2.07436 A31 1.98658 -0.00001 0.00000 0.00100 0.00063 1.98721 A32 0.99609 -0.00003 0.00000 0.00021 0.00000 0.99608 D1 2.87067 0.00000 0.00000 0.00052 0.00052 2.87119 D2 0.31574 -0.00001 0.00000 -0.00148 -0.00148 0.31427 D3 -1.17139 0.00002 0.00000 -0.00030 -0.00024 -1.17162 D4 -0.62582 0.00002 0.00000 0.00223 0.00223 -0.62359 D5 3.10244 0.00001 0.00000 0.00024 0.00024 3.10268 D6 1.61531 0.00003 0.00000 0.00141 0.00148 1.61679 D7 -0.31541 0.00001 0.00000 0.00067 0.00067 -0.31474 D8 -2.87034 0.00000 0.00000 -0.00052 -0.00052 -2.87086 D9 1.17131 -0.00001 0.00000 0.00058 0.00057 1.17188 D10 -3.10211 -0.00001 0.00000 -0.00104 -0.00104 -3.10315 D11 0.62615 -0.00002 0.00000 -0.00223 -0.00223 0.62393 D12 -1.61539 -0.00003 0.00000 -0.00113 -0.00114 -1.61652 D13 1.87370 0.00001 0.00000 -0.00043 -0.00036 1.87334 D14 -1.82568 0.00003 0.00000 0.00147 0.00155 -1.82414 D15 -2.02861 -0.00003 0.00000 -0.00075 -0.00185 -2.03046 D16 2.17689 -0.00003 0.00000 -0.00143 -0.00257 2.17432 D17 -2.02942 0.00003 0.00000 -0.00033 -0.00067 -2.03008 D18 2.17621 0.00000 0.00000 -0.00106 -0.00168 2.17453 D19 -1.87440 0.00003 0.00000 0.00159 0.00165 -1.87275 D20 1.82494 0.00002 0.00000 0.00031 0.00037 1.82531 D21 0.07170 0.00000 0.00000 -0.00199 -0.00133 0.07038 D22 2.02942 -0.00004 0.00000 0.00183 0.00067 2.03008 D23 -2.17621 0.00000 0.00000 0.00288 0.00168 -2.17453 D24 -0.16018 0.00001 0.00000 0.00445 0.00296 -0.15722 D25 2.02861 0.00002 0.00000 0.00223 0.00185 2.03046 D26 -2.17689 0.00003 0.00000 0.00327 0.00257 -2.17432 D27 -0.16018 0.00001 0.00000 0.00453 0.00299 -0.15719 D28 -1.17131 0.00002 0.00000 -0.00046 -0.00057 -1.17188 D29 2.87034 0.00000 0.00000 -0.00038 0.00052 2.87086 D30 0.31541 -0.00001 0.00000 -0.00122 -0.00067 0.31474 D31 1.61539 0.00003 0.00000 0.00125 0.00114 1.61652 D32 -0.62615 0.00002 0.00000 0.00132 0.00223 -0.62393 D33 3.10211 0.00001 0.00000 0.00048 0.00104 3.10315 D34 1.17139 -0.00002 0.00000 0.00018 0.00024 1.17162 D35 -0.31574 0.00001 0.00000 0.00096 0.00148 -0.31427 D36 -2.87067 0.00000 0.00000 -0.00142 -0.00052 -2.87119 D37 -1.61531 -0.00003 0.00000 -0.00147 -0.00148 -1.61679 D38 -3.10244 -0.00001 0.00000 -0.00068 -0.00024 -3.10268 D39 0.62582 -0.00001 0.00000 -0.00306 -0.00223 0.62359 D40 1.87440 -0.00003 0.00000 -0.00090 -0.00165 1.87275 D41 -1.82494 -0.00002 0.00000 0.00004 -0.00037 -1.82531 D42 0.07170 0.00000 0.00000 -0.00206 -0.00135 0.07035 D43 -1.87370 -0.00001 0.00000 0.00103 0.00036 -1.87334 D44 1.82568 -0.00002 0.00000 -0.00124 -0.00155 1.82414 Item Value Threshold Converged? Maximum Force 0.000069 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.003156 0.001800 NO RMS Displacement 0.001029 0.001200 YES Predicted change in Energy=-3.654829D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.096398 -0.604401 -1.302600 2 1 0 -0.769972 -0.872527 -1.881350 3 6 0 0.499905 -1.463368 -0.287850 4 1 0 1.484513 -1.349925 0.126381 5 1 0 0.143109 -2.478468 -0.290388 6 6 0 0.501413 0.724509 -1.303746 7 1 0 0.146225 1.378035 -2.081216 8 1 0 1.486252 0.966519 -0.949527 9 6 0 -0.096398 0.604401 1.302600 10 1 0 0.769972 0.872527 1.881350 11 6 0 -0.501413 -0.724509 1.303746 12 1 0 -1.486252 -0.966519 0.949527 13 1 0 -0.146225 -1.378035 2.081216 14 6 0 -0.499905 1.463368 0.287850 15 1 0 -0.143109 2.478468 0.290388 16 1 0 -1.484513 1.349925 -0.126381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075844 0.000000 3 C 1.389374 2.121538 0.000000 4 H 2.127124 3.056403 1.074202 0.000000 5 H 2.130465 2.438016 1.075982 1.801852 0.000000 6 C 1.389259 2.121455 2.412229 2.704630 3.378511 7 H 2.130440 2.438112 3.378582 3.755831 4.252022 8 H 2.127004 3.056294 2.704635 2.554114 3.755853 9 C 2.878443 3.573871 2.675963 2.775276 3.478370 10 H 3.573871 4.424314 3.199183 2.920578 4.042100 11 C 2.676722 3.199823 2.020329 2.391910 2.456226 12 H 2.776326 2.921601 2.392234 3.106447 2.545230 13 H 3.479595 4.043084 2.457080 2.545874 2.630432 14 C 2.675963 3.199183 3.145924 3.446535 4.035579 15 H 3.478370 4.042100 4.035579 4.163250 4.999044 16 H 2.775276 2.920578 3.446535 4.020969 4.163250 6 7 8 9 10 6 C 0.000000 7 H 1.075971 0.000000 8 H 1.074220 1.801593 0.000000 9 C 2.676722 3.479595 2.776326 0.000000 10 H 3.199823 4.043084 2.921601 1.075844 0.000000 11 C 3.147114 4.037089 3.447844 1.389259 2.121455 12 H 3.447844 4.165011 4.022291 2.127004 3.056294 13 H 4.037089 5.000728 4.165011 2.130440 2.438112 14 C 2.020329 2.457080 2.392234 1.389374 2.121538 15 H 2.456226 2.630432 2.545230 2.130465 2.438016 16 H 2.391910 2.545874 3.106447 2.127124 3.056403 11 12 13 14 15 11 C 0.000000 12 H 1.074220 0.000000 13 H 1.075971 1.801593 0.000000 14 C 2.412229 2.704635 3.378582 0.000000 15 H 3.378511 3.755853 4.252022 1.075982 0.000000 16 H 2.704630 2.554114 3.755831 1.074202 1.801852 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.096398 -0.604401 -1.302600 2 1 0 -0.769972 -0.872527 -1.881350 3 6 0 0.499905 -1.463368 -0.287850 4 1 0 1.484513 -1.349925 0.126381 5 1 0 0.143109 -2.478468 -0.290388 6 6 0 0.501413 0.724509 -1.303746 7 1 0 0.146225 1.378035 -2.081216 8 1 0 1.486252 0.966519 -0.949527 9 6 0 -0.096398 0.604401 1.302600 10 1 0 0.769972 0.872527 1.881350 11 6 0 -0.501413 -0.724509 1.303746 12 1 0 -1.486252 -0.966519 0.949527 13 1 0 -0.146225 -1.378035 2.081216 14 6 0 -0.499905 1.463368 0.287850 15 1 0 -0.143109 2.478468 0.290388 16 1 0 -1.484513 1.349925 -0.126381 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5908297 4.0347633 2.4723144 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 231.7732791187 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= 7.93D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jc6613\Desktop\Year 3 Labs\1C\ts_chair_berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000088 0.000037 0.000129 Ang= -0.02 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (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) = -231.619321802 A.U. after 8 cycles NFock= 8 Conv=0.35D-08 -V/T= 2.0017 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 0.000144995 -0.000157974 -0.000077679 2 1 -0.000021146 0.000014927 0.000037944 3 6 -0.000149202 0.000102898 -0.000057903 4 1 0.000026530 -0.000081739 -0.000004101 5 1 0.000069025 -0.000012391 -0.000057302 6 6 -0.000037287 -0.000099772 0.000080667 7 1 -0.000007386 -0.000018329 -0.000014266 8 1 0.000011581 0.000045327 -0.000019023 9 6 -0.000144995 0.000157974 0.000077679 10 1 0.000021146 -0.000014927 -0.000037944 11 6 0.000037287 0.000099772 -0.000080667 12 1 -0.000011581 -0.000045327 0.000019023 13 1 0.000007386 0.000018329 0.000014266 14 6 0.000149202 -0.000102898 0.000057903 15 1 -0.000069025 0.000012391 0.000057302 16 1 -0.000026530 0.000081739 0.000004101 ------------------------------------------------------------------- Cartesian Forces: Max 0.000157974 RMS 0.000072722 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000138339 RMS 0.000036774 Search for a saddle point. Step number 19 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05300 0.00491 0.00987 0.01189 0.01353 Eigenvalues --- 0.01545 0.01701 0.01773 0.01855 0.02128 Eigenvalues --- 0.02281 0.02697 0.02953 0.03420 0.03786 Eigenvalues --- 0.04038 0.04524 0.05339 0.05810 0.06952 Eigenvalues --- 0.07201 0.07453 0.08727 0.10235 0.12160 Eigenvalues --- 0.12533 0.14975 0.19668 0.22992 0.24842 Eigenvalues --- 0.28142 0.32729 0.38506 0.38704 0.40330 Eigenvalues --- 0.40890 0.40927 0.40943 0.40958 0.41352 Eigenvalues --- 0.41799 0.49814 Eigenvectors required to have negative eigenvalues: A25 A9 A15 A16 R2 1 -0.21678 -0.21271 -0.21040 0.20533 0.20342 A32 A28 R15 R14 R3 1 0.20110 -0.20053 -0.20025 0.19835 -0.19366 RFO step: Lambda0=4.705371336D-10 Lambda=-1.36725254D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00062157 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000017 ClnCor: largest displacement from symmetrization is 6.17D-04 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03305 -0.00001 0.00000 0.00001 0.00001 2.03306 R2 2.62554 -0.00014 0.00000 -0.00026 -0.00026 2.62528 R3 2.62532 0.00002 0.00000 0.00000 0.00000 2.62532 R4 2.02995 0.00002 0.00000 0.00007 0.00007 2.03002 R5 2.03331 -0.00001 0.00000 0.00001 0.00001 2.03332 R6 4.52067 0.00003 0.00000 0.00008 -0.00006 4.52061 R7 4.52006 0.00005 0.00000 0.00090 0.00094 4.52100 R8 5.87033 -0.00001 0.00000 0.00014 0.00010 5.87043 R9 2.03329 0.00000 0.00000 0.00003 0.00003 2.03332 R10 2.02998 0.00003 0.00000 0.00001 0.00001 2.02999 R11 4.52006 0.00004 0.00000 0.00081 0.00094 4.52100 R12 4.52067 0.00003 0.00000 0.00000 -0.00006 4.52061 R13 2.03305 -0.00001 0.00000 0.00001 0.00001 2.03306 R14 2.62532 0.00001 0.00000 0.00001 0.00000 2.62532 R15 2.62554 -0.00014 0.00000 -0.00027 -0.00026 2.62528 R16 2.02998 0.00004 0.00000 0.00005 0.00001 2.02999 R17 2.03329 0.00000 0.00000 0.00004 0.00003 2.03332 R18 2.03331 -0.00001 0.00000 0.00000 0.00001 2.03332 R19 2.02995 0.00002 0.00000 0.00004 0.00007 2.03002 A1 2.06314 0.00001 0.00000 -0.00027 -0.00027 2.06287 A2 2.06318 0.00001 0.00000 -0.00027 -0.00027 2.06291 A3 2.10287 -0.00003 0.00000 0.00027 0.00027 2.10314 A4 2.07436 0.00004 0.00000 0.00055 0.00055 2.07491 A5 2.07742 0.00000 0.00000 -0.00030 -0.00030 2.07713 A6 1.57905 0.00001 0.00000 0.00044 0.00031 1.57936 A7 1.98721 -0.00005 0.00000 -0.00087 -0.00087 1.98634 A8 1.49257 0.00005 0.00000 0.00052 0.00059 1.49315 A9 0.99608 0.00005 0.00000 -0.00002 -0.00006 0.99602 A10 2.07757 -0.00004 0.00000 -0.00038 -0.00038 2.07719 A11 2.07431 0.00002 0.00000 0.00038 0.00038 2.07469 A12 1.57845 0.00006 0.00000 0.00093 0.00107 1.57952 A13 1.98676 0.00001 0.00000 -0.00012 -0.00012 1.98664 A14 1.49350 0.00000 0.00000 -0.00039 -0.00046 1.49304 A15 2.14120 -0.00005 0.00000 -0.00054 -0.00061 2.14058 A16 0.99581 0.00005 0.00000 0.00035 0.00038 0.99619 A17 2.06318 0.00001 0.00000 -0.00029 -0.00027 2.06291 A18 2.06314 0.00001 0.00000 -0.00024 -0.00027 2.06287 A19 2.10287 -0.00003 0.00000 0.00027 0.00027 2.10314 A20 1.57845 0.00007 0.00000 0.00112 0.00107 1.57952 A21 1.49350 -0.00001 0.00000 -0.00059 -0.00046 1.49304 A22 2.07431 0.00004 0.00000 0.00055 0.00038 2.07469 A23 2.07757 -0.00003 0.00000 -0.00043 -0.00038 2.07719 A24 1.98676 -0.00001 0.00000 -0.00023 -0.00012 1.98664 A25 0.99581 0.00006 0.00000 0.00034 0.00038 0.99619 A26 1.57905 0.00000 0.00000 0.00026 0.00031 1.57936 A27 1.49257 0.00006 0.00000 0.00072 0.00059 1.49315 A28 2.14077 -0.00003 0.00000 0.00003 0.00007 2.14085 A29 2.07742 -0.00001 0.00000 -0.00023 -0.00030 2.07713 A30 2.07436 0.00002 0.00000 0.00036 0.00055 2.07491 A31 1.98721 -0.00003 0.00000 -0.00074 -0.00087 1.98634 A32 0.99608 0.00004 0.00000 -0.00001 -0.00006 0.99602 D1 2.87119 0.00000 0.00000 -0.00032 -0.00032 2.87086 D2 0.31427 0.00004 0.00000 0.00109 0.00109 0.31536 D3 -1.17162 -0.00002 0.00000 0.00024 0.00023 -1.17139 D4 -0.62359 -0.00003 0.00000 -0.00120 -0.00120 -0.62479 D5 3.10268 0.00001 0.00000 0.00021 0.00021 3.10289 D6 1.61679 -0.00006 0.00000 -0.00064 -0.00065 1.61614 D7 -0.31474 -0.00004 0.00000 -0.00061 -0.00061 -0.31535 D8 -2.87086 -0.00002 0.00000 -0.00035 -0.00035 -2.87121 D9 1.17188 0.00000 0.00000 -0.00052 -0.00052 1.17136 D10 -3.10315 0.00000 0.00000 0.00027 0.00027 -3.10288 D11 0.62393 0.00002 0.00000 0.00053 0.00053 0.62445 D12 -1.61652 0.00003 0.00000 0.00036 0.00036 -1.61617 D13 1.87334 -0.00002 0.00000 0.00016 0.00018 1.87352 D14 -1.82414 -0.00004 0.00000 -0.00104 -0.00101 -1.82515 D15 -2.03046 0.00003 0.00000 0.00115 0.00088 -2.02958 D16 2.17432 0.00004 0.00000 0.00150 0.00123 2.17554 D17 -2.03008 0.00000 0.00000 0.00082 0.00076 -2.02932 D18 2.17453 0.00004 0.00000 0.00133 0.00121 2.17574 D19 -1.87275 -0.00005 0.00000 -0.00062 -0.00059 -1.87334 D20 1.82531 -0.00002 0.00000 -0.00028 -0.00025 1.82505 D21 0.07038 0.00001 0.00000 0.00063 0.00078 0.07116 D22 2.03008 0.00002 0.00000 -0.00048 -0.00076 2.02932 D23 -2.17453 -0.00002 0.00000 -0.00092 -0.00121 -2.17574 D24 -0.15722 -0.00002 0.00000 -0.00145 -0.00180 -0.15902 D25 2.03046 -0.00001 0.00000 -0.00082 -0.00088 2.02958 D26 -2.17432 -0.00002 0.00000 -0.00110 -0.00123 -2.17554 D27 -0.15719 -0.00003 0.00000 -0.00150 -0.00186 -0.15905 D28 -1.17188 0.00000 0.00000 0.00050 0.00052 -1.17136 D29 2.87086 0.00002 0.00000 0.00018 0.00035 2.87121 D30 0.31474 0.00004 0.00000 0.00047 0.00061 0.31535 D31 1.61652 -0.00004 0.00000 -0.00036 -0.00036 1.61617 D32 -0.62393 -0.00001 0.00000 -0.00069 -0.00053 -0.62445 D33 3.10315 0.00000 0.00000 -0.00040 -0.00027 3.10288 D34 1.17162 0.00002 0.00000 -0.00025 -0.00023 1.17139 D35 -0.31427 -0.00005 0.00000 -0.00123 -0.00109 -0.31536 D36 -2.87119 0.00000 0.00000 0.00013 0.00032 -2.87086 D37 -1.61679 0.00006 0.00000 0.00062 0.00065 -1.61614 D38 -3.10268 -0.00001 0.00000 -0.00035 -0.00021 -3.10289 D39 0.62359 0.00003 0.00000 0.00100 0.00120 0.62479 D40 1.87275 0.00005 0.00000 0.00070 0.00059 1.87334 D41 -1.82531 0.00003 0.00000 0.00034 0.00025 -1.82505 D42 0.07035 0.00001 0.00000 0.00067 0.00083 0.07118 D43 -1.87334 0.00001 0.00000 -0.00006 -0.00018 -1.87352 D44 1.82414 0.00005 0.00000 0.00109 0.00101 1.82515 Item Value Threshold Converged? Maximum Force 0.000138 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.002951 0.001800 NO RMS Displacement 0.000628 0.001200 YES Predicted change in Energy=-6.745023D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.096837 -0.604785 -1.302759 2 1 0 -0.769669 -0.872756 -1.881383 3 6 0 0.499855 -1.463834 -0.288071 4 1 0 1.484543 -1.351487 0.126368 5 1 0 0.143220 -2.478995 -0.291429 6 6 0 0.501438 0.724254 -1.303686 7 1 0 0.146032 1.377440 -2.081365 8 1 0 1.486131 0.966906 -0.949489 9 6 0 -0.096837 0.604785 1.302759 10 1 0 0.769669 0.872756 1.881383 11 6 0 -0.501438 -0.724254 1.303686 12 1 0 -1.486131 -0.966906 0.949489 13 1 0 -0.146032 -1.377440 2.081365 14 6 0 -0.499855 1.463834 0.288071 15 1 0 -0.143220 2.478995 0.291429 16 1 0 -1.484543 1.351487 -0.126368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075847 0.000000 3 C 1.389237 2.121251 0.000000 4 H 2.127368 3.056422 1.074240 0.000000 5 H 2.130165 2.437484 1.075989 1.801381 0.000000 6 C 1.389261 2.121293 2.412302 2.705595 3.378429 7 H 2.130226 2.437598 3.378451 3.756692 4.251584 8 H 2.127239 3.056372 2.705311 2.555859 3.756419 9 C 2.879114 3.574156 2.676932 2.776987 3.479765 10 H 3.574156 4.424340 3.199841 2.922050 4.043239 11 C 2.676894 3.199791 2.020707 2.392409 2.457456 12 H 2.776606 2.921647 2.392203 3.106499 2.545796 13 H 3.479695 4.043143 2.457410 2.545872 2.631965 14 C 2.676932 3.199841 3.146839 3.448189 4.036739 15 H 3.479765 4.043239 4.036739 4.165267 5.000343 16 H 2.776987 2.922050 3.448189 4.023110 4.165267 6 7 8 9 10 6 C 0.000000 7 H 1.075988 0.000000 8 H 1.074223 1.801539 0.000000 9 C 2.676894 3.479695 2.776606 0.000000 10 H 3.199791 4.043143 2.921647 1.075847 0.000000 11 C 3.146795 4.036695 3.447789 1.389261 2.121293 12 H 3.447789 4.164852 4.022447 2.127239 3.056372 13 H 4.036695 5.000299 4.164852 2.130226 2.437598 14 C 2.020707 2.457410 2.392203 1.389237 2.121251 15 H 2.457456 2.631965 2.545796 2.130165 2.437484 16 H 2.392409 2.545872 3.106499 2.127368 3.056422 11 12 13 14 15 11 C 0.000000 12 H 1.074223 0.000000 13 H 1.075988 1.801539 0.000000 14 C 2.412302 2.705311 3.378451 0.000000 15 H 3.378429 3.756419 4.251584 1.075989 0.000000 16 H 2.705595 2.555859 3.756692 1.074240 1.801381 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.096837 -0.604785 -1.302759 2 1 0 -0.769669 -0.872756 -1.881383 3 6 0 0.499855 -1.463834 -0.288071 4 1 0 1.484543 -1.351487 0.126368 5 1 0 0.143220 -2.478995 -0.291429 6 6 0 0.501438 0.724254 -1.303686 7 1 0 0.146032 1.377440 -2.081365 8 1 0 1.486131 0.966906 -0.949489 9 6 0 -0.096837 0.604785 1.302759 10 1 0 0.769669 0.872756 1.881383 11 6 0 -0.501438 -0.724254 1.303686 12 1 0 -1.486131 -0.966906 0.949489 13 1 0 -0.146032 -1.377440 2.081365 14 6 0 -0.499855 1.463834 0.288071 15 1 0 -0.143220 2.478995 0.291429 16 1 0 -1.484543 1.351487 -0.126368 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907915 4.0331548 2.4714911 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 231.7550809569 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= 7.94D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jc6613\Desktop\Year 3 Labs\1C\ts_chair_berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000011 0.000038 0.000026 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) (AU) (AG) (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) = -231.619322435 A.U. after 7 cycles NFock= 7 Conv=0.52D-08 -V/T= 2.0017 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 0.000026047 0.000016665 -0.000019712 2 1 -0.000004486 0.000004574 0.000005734 3 6 0.000007606 -0.000022559 0.000033645 4 1 0.000000232 0.000019941 -0.000009257 5 1 -0.000018636 0.000002048 0.000000894 6 6 -0.000017836 -0.000001400 0.000035066 7 1 0.000000207 -0.000001754 0.000002126 8 1 0.000014412 0.000005695 -0.000018741 9 6 -0.000026047 -0.000016665 0.000019712 10 1 0.000004486 -0.000004574 -0.000005734 11 6 0.000017836 0.000001400 -0.000035066 12 1 -0.000014412 -0.000005695 0.000018741 13 1 -0.000000207 0.000001754 -0.000002126 14 6 -0.000007606 0.000022559 -0.000033645 15 1 0.000018636 -0.000002048 -0.000000894 16 1 -0.000000232 -0.000019941 0.000009257 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035066 RMS 0.000015945 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000017601 RMS 0.000007398 Search for a saddle point. Step number 20 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05297 0.00360 0.01159 0.01268 0.01404 Eigenvalues --- 0.01545 0.01632 0.01778 0.01867 0.02102 Eigenvalues --- 0.02271 0.02791 0.02954 0.03415 0.03786 Eigenvalues --- 0.04040 0.04524 0.05459 0.06079 0.07142 Eigenvalues --- 0.07289 0.07461 0.08893 0.10640 0.12157 Eigenvalues --- 0.12516 0.14974 0.19924 0.22999 0.24831 Eigenvalues --- 0.28144 0.32750 0.38511 0.38780 0.40401 Eigenvalues --- 0.40890 0.40928 0.40955 0.41003 0.41352 Eigenvalues --- 0.41799 0.49845 Eigenvectors required to have negative eigenvalues: A25 A9 A15 R2 A16 1 -0.21840 -0.21247 -0.20815 0.20401 0.20362 A32 A28 R15 R14 R3 1 0.20110 -0.20109 -0.19973 0.19833 -0.19383 RFO step: Lambda0=2.085133802D-11 Lambda=-1.30166151D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00028579 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000005 ClnCor: largest displacement from symmetrization is 9.41D-04 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03306 0.00000 0.00000 0.00001 0.00001 2.03307 R2 2.62528 0.00001 0.00000 0.00007 0.00007 2.62535 R3 2.62532 -0.00001 0.00000 0.00002 0.00002 2.62535 R4 2.03002 -0.00001 0.00000 -0.00003 -0.00003 2.02999 R5 2.03332 0.00000 0.00000 0.00001 0.00001 2.03334 R6 4.52061 0.00000 0.00000 0.00000 0.00015 4.52075 R7 4.52100 -0.00001 0.00000 -0.00030 -0.00039 4.52061 R8 5.87043 0.00001 0.00000 0.00021 0.00024 5.87067 R9 2.03332 0.00000 0.00000 0.00002 0.00002 2.03335 R10 2.02999 0.00000 0.00000 0.00006 0.00006 2.03005 R11 4.52100 -0.00001 0.00000 -0.00020 -0.00039 4.52061 R12 4.52061 0.00000 0.00000 0.00001 0.00015 4.52075 R13 2.03306 0.00000 0.00000 0.00001 0.00001 2.03307 R14 2.62532 -0.00001 0.00000 -0.00004 0.00002 2.62535 R15 2.62528 0.00001 0.00000 0.00015 0.00007 2.62535 R16 2.02999 0.00000 0.00000 -0.00001 0.00006 2.03005 R17 2.03332 0.00000 0.00000 0.00001 0.00002 2.03335 R18 2.03332 0.00000 0.00000 0.00002 0.00001 2.03334 R19 2.03002 0.00000 0.00000 0.00004 -0.00003 2.02999 A1 2.06287 0.00000 0.00000 -0.00011 -0.00011 2.06276 A2 2.06291 -0.00001 0.00000 -0.00019 -0.00019 2.06272 A3 2.10314 0.00001 0.00000 0.00012 0.00012 2.10326 A4 2.07491 -0.00002 0.00000 -0.00034 -0.00034 2.07457 A5 2.07713 0.00000 0.00000 -0.00014 -0.00014 2.07699 A6 1.57936 0.00000 0.00000 0.00020 0.00039 1.57975 A7 1.98634 0.00002 0.00000 0.00041 0.00041 1.98675 A8 1.49315 -0.00001 0.00000 -0.00028 -0.00040 1.49275 A9 0.99602 -0.00001 0.00000 -0.00021 -0.00018 0.99585 A10 2.07719 0.00000 0.00000 -0.00028 -0.00028 2.07691 A11 2.07469 0.00000 0.00000 0.00036 0.00036 2.07505 A12 1.57952 -0.00001 0.00000 0.00024 0.00004 1.57956 A13 1.98664 0.00000 0.00000 -0.00028 -0.00028 1.98635 A14 1.49304 0.00000 0.00000 -0.00037 -0.00024 1.49280 A15 2.14058 0.00001 0.00000 0.00033 0.00043 2.14101 A16 0.99619 -0.00001 0.00000 -0.00038 -0.00041 0.99579 A17 2.06291 -0.00001 0.00000 -0.00014 -0.00019 2.06272 A18 2.06287 0.00000 0.00000 -0.00017 -0.00011 2.06276 A19 2.10314 0.00001 0.00000 0.00012 0.00012 2.10326 A20 1.57952 -0.00001 0.00000 -0.00005 0.00004 1.57956 A21 1.49304 0.00000 0.00000 -0.00002 -0.00024 1.49280 A22 2.07469 0.00000 0.00000 0.00004 0.00036 2.07505 A23 2.07719 0.00000 0.00000 -0.00017 -0.00028 2.07691 A24 1.98664 0.00000 0.00000 -0.00008 -0.00028 1.98635 A25 0.99619 -0.00002 0.00000 -0.00035 -0.00041 0.99579 A26 1.57936 0.00000 0.00000 0.00048 0.00039 1.57975 A27 1.49315 -0.00001 0.00000 -0.00058 -0.00040 1.49275 A28 2.14085 0.00001 0.00000 0.00020 0.00009 2.14094 A29 2.07713 0.00000 0.00000 -0.00026 -0.00014 2.07699 A30 2.07491 -0.00002 0.00000 -0.00003 -0.00034 2.07457 A31 1.98634 0.00001 0.00000 0.00016 0.00041 1.98675 A32 0.99602 -0.00001 0.00000 -0.00029 -0.00018 0.99585 D1 2.87086 0.00000 0.00000 0.00028 0.00028 2.87114 D2 0.31536 0.00000 0.00000 0.00028 0.00028 0.31564 D3 -1.17139 0.00001 0.00000 0.00049 0.00052 -1.17087 D4 -0.62479 0.00000 0.00000 -0.00035 -0.00035 -0.62514 D5 3.10289 -0.00001 0.00000 -0.00034 -0.00034 3.10255 D6 1.61614 0.00001 0.00000 -0.00014 -0.00011 1.61603 D7 -0.31535 0.00000 0.00000 -0.00014 -0.00014 -0.31550 D8 -2.87121 0.00001 0.00000 0.00032 0.00032 -2.87088 D9 1.17136 -0.00001 0.00000 -0.00042 -0.00039 1.17097 D10 -3.10288 0.00001 0.00000 0.00047 0.00047 -3.10241 D11 0.62445 0.00001 0.00000 0.00093 0.00093 0.62539 D12 -1.61617 0.00000 0.00000 0.00019 0.00022 -1.61595 D13 1.87352 0.00000 0.00000 0.00014 0.00010 1.87362 D14 -1.82515 0.00000 0.00000 -0.00002 -0.00006 -1.82521 D15 -2.02958 0.00001 0.00000 0.00019 0.00063 -2.02895 D16 2.17554 0.00001 0.00000 0.00034 0.00079 2.17633 D17 -2.02932 -0.00001 0.00000 -0.00018 -0.00011 -2.02944 D18 2.17574 0.00000 0.00000 -0.00001 0.00016 2.17591 D19 -1.87334 0.00000 0.00000 -0.00044 -0.00048 -1.87382 D20 1.82505 0.00000 0.00000 0.00001 -0.00002 1.82503 D21 0.07116 0.00000 0.00000 0.00051 0.00026 0.07142 D22 2.02932 0.00000 0.00000 -0.00034 0.00011 2.02944 D23 -2.17574 0.00000 0.00000 -0.00063 -0.00016 -2.17591 D24 -0.15902 0.00000 0.00000 -0.00114 -0.00057 -0.15960 D25 2.02958 -0.00001 0.00000 -0.00070 -0.00063 2.02895 D26 -2.17554 -0.00001 0.00000 -0.00097 -0.00079 -2.17633 D27 -0.15905 0.00000 0.00000 -0.00113 -0.00054 -0.15959 D28 -1.17136 0.00001 0.00000 0.00040 0.00039 -1.17097 D29 2.87121 -0.00001 0.00000 -0.00006 -0.00032 2.87088 D30 0.31535 0.00000 0.00000 0.00035 0.00014 0.31550 D31 1.61617 0.00000 0.00000 -0.00023 -0.00022 1.61595 D32 -0.62445 -0.00001 0.00000 -0.00069 -0.00093 -0.62539 D33 3.10288 -0.00001 0.00000 -0.00028 -0.00047 3.10241 D34 1.17139 -0.00001 0.00000 -0.00052 -0.00052 1.17087 D35 -0.31536 0.00000 0.00000 -0.00013 -0.00028 -0.31564 D36 -2.87086 0.00000 0.00000 0.00005 -0.00028 -2.87114 D37 -1.61614 -0.00001 0.00000 0.00011 0.00011 -1.61603 D38 -3.10289 0.00001 0.00000 0.00050 0.00034 -3.10255 D39 0.62479 0.00000 0.00000 0.00067 0.00035 0.62514 D40 1.87334 0.00000 0.00000 0.00028 0.00048 1.87382 D41 -1.82505 -0.00001 0.00000 -0.00015 0.00002 -1.82503 D42 0.07118 0.00000 0.00000 0.00050 0.00024 0.07142 D43 -1.87352 0.00000 0.00000 -0.00033 -0.00010 -1.87362 D44 1.82515 0.00000 0.00000 -0.00003 0.00006 1.82521 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001147 0.001800 YES RMS Displacement 0.000300 0.001200 YES Predicted change in Energy=-3.907622D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0758 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3892 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3893 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0742 -DE/DX = 0.0 ! ! R5 R(3,5) 1.076 -DE/DX = 0.0 ! ! R6 R(3,12) 2.3922 -DE/DX = 0.0 ! ! R7 R(4,11) 2.3924 -DE/DX = 0.0 ! ! R8 R(4,12) 3.1065 -DE/DX = 0.0 ! ! R9 R(6,7) 1.076 -DE/DX = 0.0 ! ! R10 R(6,8) 1.0742 -DE/DX = 0.0 ! ! R11 R(6,16) 2.3924 -DE/DX = 0.0 ! ! R12 R(8,14) 2.3922 -DE/DX = 0.0 ! ! R13 R(9,10) 1.0758 -DE/DX = 0.0 ! ! R14 R(9,11) 1.3893 -DE/DX = 0.0 ! ! R15 R(9,14) 1.3892 -DE/DX = 0.0 ! ! R16 R(11,12) 1.0742 -DE/DX = 0.0 ! ! R17 R(11,13) 1.076 -DE/DX = 0.0 ! ! R18 R(14,15) 1.076 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0742 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.194 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.1959 -DE/DX = 0.0 ! ! A3 A(3,1,6) 120.5011 -DE/DX = 0.0 ! ! A4 A(1,3,4) 118.8835 -DE/DX = 0.0 ! ! A5 A(1,3,5) 119.0106 -DE/DX = 0.0 ! ! A6 A(1,3,12) 90.4908 -DE/DX = 0.0 ! ! A7 A(4,3,5) 113.8092 -DE/DX = 0.0 ! ! A8 A(5,3,12) 85.5513 -DE/DX = 0.0 ! ! A9 A(3,4,11) 57.0679 -DE/DX = 0.0 ! ! A10 A(1,6,7) 119.0143 -DE/DX = 0.0 ! ! A11 A(1,6,8) 118.8708 -DE/DX = 0.0 ! ! A12 A(1,6,16) 90.4999 -DE/DX = 0.0 ! ! A13 A(7,6,8) 113.8261 -DE/DX = 0.0 ! ! A14 A(7,6,16) 85.545 -DE/DX = 0.0 ! ! A15 A(8,6,16) 122.6463 -DE/DX = 0.0 ! ! A16 A(6,8,14) 57.0777 -DE/DX = 0.0 ! ! A17 A(10,9,11) 118.1959 -DE/DX = 0.0 ! ! A18 A(10,9,14) 118.194 -DE/DX = 0.0 ! ! A19 A(11,9,14) 120.5011 -DE/DX = 0.0 ! ! A20 A(4,11,9) 90.4999 -DE/DX = 0.0 ! ! A21 A(4,11,13) 85.545 -DE/DX = 0.0 ! ! A22 A(9,11,12) 118.8708 -DE/DX = 0.0 ! ! A23 A(9,11,13) 119.0143 -DE/DX = 0.0 ! ! A24 A(12,11,13) 113.8261 -DE/DX = 0.0 ! ! A25 A(3,12,11) 57.0777 -DE/DX = 0.0 ! ! A26 A(8,14,9) 90.4908 -DE/DX = 0.0 ! ! A27 A(8,14,15) 85.5513 -DE/DX = 0.0 ! ! A28 A(8,14,16) 122.6615 -DE/DX = 0.0 ! ! A29 A(9,14,15) 119.0106 -DE/DX = 0.0 ! ! A30 A(9,14,16) 118.8835 -DE/DX = 0.0 ! ! A31 A(15,14,16) 113.8092 -DE/DX = 0.0 ! ! A32 A(6,16,14) 57.0679 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 164.4883 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 18.0687 -DE/DX = 0.0 ! ! D3 D(2,1,3,12) -67.1157 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) -35.798 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) 177.7825 -DE/DX = 0.0 ! ! D6 D(6,1,3,12) 92.598 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) -18.0684 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) -164.508 -DE/DX = 0.0 ! ! D9 D(2,1,6,16) 67.1138 -DE/DX = 0.0 ! ! D10 D(3,1,6,7) -177.7818 -DE/DX = 0.0 ! ! D11 D(3,1,6,8) 35.7786 -DE/DX = 0.0 ! ! D12 D(3,1,6,16) -92.5996 -DE/DX = 0.0 ! ! D13 D(1,3,4,11) 107.3447 -DE/DX = 0.0 ! ! D14 D(5,3,4,11) -104.5733 -DE/DX = 0.0 ! ! D15 D(1,3,12,11) -116.2864 -DE/DX = 0.0 ! ! D16 D(5,3,12,11) 124.6495 -DE/DX = 0.0 ! ! D17 D(3,4,11,9) -116.2717 -DE/DX = 0.0 ! ! D18 D(3,4,11,13) 124.661 -DE/DX = 0.0 ! ! D19 D(1,6,8,14) -107.3348 -DE/DX = 0.0 ! ! D20 D(7,6,8,14) 104.5677 -DE/DX = 0.0 ! ! D21 D(16,6,8,14) 4.0773 -DE/DX = 0.0 ! ! D22 D(1,6,16,14) 116.2717 -DE/DX = 0.0 ! ! D23 D(7,6,16,14) -124.661 -DE/DX = 0.0 ! ! D24 D(8,6,16,14) -9.1113 -DE/DX = 0.0 ! ! D25 D(6,8,14,9) 116.2864 -DE/DX = 0.0 ! ! D26 D(6,8,14,15) -124.6495 -DE/DX = 0.0 ! ! D27 D(6,8,14,16) -9.1126 -DE/DX = 0.0 ! ! D28 D(10,9,11,4) -67.1138 -DE/DX = 0.0 ! ! D29 D(10,9,11,12) 164.508 -DE/DX = 0.0 ! ! D30 D(10,9,11,13) 18.0684 -DE/DX = 0.0 ! ! D31 D(14,9,11,4) 92.5996 -DE/DX = 0.0 ! ! D32 D(14,9,11,12) -35.7786 -DE/DX = 0.0 ! ! D33 D(14,9,11,13) 177.7818 -DE/DX = 0.0 ! ! D34 D(10,9,14,8) 67.1157 -DE/DX = 0.0 ! ! D35 D(10,9,14,15) -18.0687 -DE/DX = 0.0 ! ! D36 D(10,9,14,16) -164.4883 -DE/DX = 0.0 ! ! D37 D(11,9,14,8) -92.598 -DE/DX = 0.0 ! ! D38 D(11,9,14,15) -177.7825 -DE/DX = 0.0 ! ! D39 D(11,9,14,16) 35.798 -DE/DX = 0.0 ! ! D40 D(9,11,12,3) 107.3348 -DE/DX = 0.0 ! ! D41 D(13,11,12,3) -104.5677 -DE/DX = 0.0 ! ! D42 D(8,14,16,6) 4.0784 -DE/DX = 0.0 ! ! D43 D(9,14,16,6) -107.3447 -DE/DX = 0.0 ! ! D44 D(15,14,16,6) 104.5733 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.096837 -0.604785 -1.302759 2 1 0 -0.769669 -0.872756 -1.881383 3 6 0 0.499855 -1.463834 -0.288071 4 1 0 1.484543 -1.351487 0.126368 5 1 0 0.143220 -2.478995 -0.291429 6 6 0 0.501438 0.724254 -1.303686 7 1 0 0.146032 1.377440 -2.081365 8 1 0 1.486131 0.966906 -0.949489 9 6 0 -0.096837 0.604785 1.302759 10 1 0 0.769669 0.872756 1.881383 11 6 0 -0.501438 -0.724254 1.303686 12 1 0 -1.486131 -0.966906 0.949489 13 1 0 -0.146032 -1.377440 2.081365 14 6 0 -0.499855 1.463834 0.288071 15 1 0 -0.143220 2.478995 0.291429 16 1 0 -1.484543 1.351487 -0.126368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075847 0.000000 3 C 1.389237 2.121251 0.000000 4 H 2.127368 3.056422 1.074240 0.000000 5 H 2.130165 2.437484 1.075989 1.801381 0.000000 6 C 1.389261 2.121293 2.412302 2.705595 3.378429 7 H 2.130226 2.437598 3.378451 3.756692 4.251584 8 H 2.127239 3.056372 2.705311 2.555859 3.756419 9 C 2.879114 3.574156 2.676932 2.776987 3.479765 10 H 3.574156 4.424340 3.199841 2.922050 4.043239 11 C 2.676894 3.199791 2.020707 2.392409 2.457456 12 H 2.776606 2.921647 2.392203 3.106499 2.545796 13 H 3.479695 4.043143 2.457410 2.545872 2.631965 14 C 2.676932 3.199841 3.146839 3.448189 4.036739 15 H 3.479765 4.043239 4.036739 4.165267 5.000343 16 H 2.776987 2.922050 3.448189 4.023110 4.165267 6 7 8 9 10 6 C 0.000000 7 H 1.075988 0.000000 8 H 1.074223 1.801539 0.000000 9 C 2.676894 3.479695 2.776606 0.000000 10 H 3.199791 4.043143 2.921647 1.075847 0.000000 11 C 3.146795 4.036695 3.447789 1.389261 2.121293 12 H 3.447789 4.164852 4.022447 2.127239 3.056372 13 H 4.036695 5.000299 4.164852 2.130226 2.437598 14 C 2.020707 2.457410 2.392203 1.389237 2.121251 15 H 2.457456 2.631965 2.545796 2.130165 2.437484 16 H 2.392409 2.545872 3.106499 2.127368 3.056422 11 12 13 14 15 11 C 0.000000 12 H 1.074223 0.000000 13 H 1.075988 1.801539 0.000000 14 C 2.412302 2.705311 3.378451 0.000000 15 H 3.378429 3.756419 4.251584 1.075989 0.000000 16 H 2.705595 2.555859 3.756692 1.074240 1.801381 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.096837 -0.604785 -1.302759 2 1 0 -0.769669 -0.872756 -1.881383 3 6 0 0.499855 -1.463834 -0.288071 4 1 0 1.484543 -1.351487 0.126368 5 1 0 0.143220 -2.478995 -0.291429 6 6 0 0.501438 0.724254 -1.303686 7 1 0 0.146032 1.377440 -2.081365 8 1 0 1.486131 0.966906 -0.949489 9 6 0 -0.096837 0.604785 1.302759 10 1 0 0.769669 0.872756 1.881383 11 6 0 -0.501438 -0.724254 1.303686 12 1 0 -1.486131 -0.966906 0.949489 13 1 0 -0.146032 -1.377440 2.081365 14 6 0 -0.499855 1.463834 0.288071 15 1 0 -0.143220 2.478995 0.291429 16 1 0 -1.484543 1.351487 -0.126368 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907915 4.0331548 2.4714911 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AU) (AG) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.17062 -11.16999 -11.16991 -11.16970 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10052 -1.03226 -0.95519 -0.87203 Alpha occ. eigenvalues -- -0.76459 -0.74765 -0.65471 -0.63083 -0.60682 Alpha occ. eigenvalues -- -0.57223 -0.52886 -0.50793 -0.50750 -0.50299 Alpha occ. eigenvalues -- -0.47903 -0.33704 -0.28109 Alpha virt. eigenvalues -- 0.14418 0.20669 0.28003 0.28801 0.30972 Alpha virt. eigenvalues -- 0.32784 0.33095 0.34108 0.37757 0.38023 Alpha virt. eigenvalues -- 0.38456 0.38825 0.41865 0.53031 0.53983 Alpha virt. eigenvalues -- 0.57313 0.57358 0.88003 0.88840 0.89367 Alpha virt. eigenvalues -- 0.93599 0.97945 0.98267 1.06956 1.07132 Alpha virt. eigenvalues -- 1.07492 1.09163 1.12138 1.14690 1.20023 Alpha virt. eigenvalues -- 1.26119 1.28954 1.29579 1.31546 1.33180 Alpha virt. eigenvalues -- 1.34294 1.38374 1.40630 1.41955 1.43381 Alpha virt. eigenvalues -- 1.45976 1.48866 1.61265 1.62742 1.67677 Alpha virt. eigenvalues -- 1.77718 1.95825 2.00052 2.28233 2.30803 Alpha virt. eigenvalues -- 2.75408 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303719 0.407686 0.438470 -0.049720 -0.044485 0.438450 2 H 0.407686 0.468689 -0.042366 0.002273 -0.002378 -0.042361 3 C 0.438470 -0.042366 5.373007 0.397087 0.387646 -0.112854 4 H -0.049720 0.002273 0.397087 0.474387 -0.024090 0.000553 5 H -0.044485 -0.002378 0.387646 -0.024090 0.471780 0.003385 6 C 0.438450 -0.042361 -0.112854 0.000553 0.003385 5.373017 7 H -0.044476 -0.002376 0.003384 -0.000042 -0.000062 0.387650 8 H -0.049746 0.002274 0.000557 0.001855 -0.000042 0.397094 9 C -0.052627 0.000010 -0.055769 -0.006386 0.001082 -0.055784 10 H 0.000010 0.000004 0.000216 0.000397 -0.000016 0.000217 11 C -0.055784 0.000217 0.093316 -0.020988 -0.010535 -0.018444 12 H -0.006389 0.000397 -0.021000 0.000959 -0.000563 0.000461 13 H 0.001082 -0.000016 -0.010539 -0.000562 -0.000291 0.000187 14 C -0.055769 0.000216 -0.018443 0.000460 0.000187 0.093316 15 H 0.001082 -0.000016 0.000187 -0.000011 0.000000 -0.010535 16 H -0.006386 0.000397 0.000460 -0.000005 -0.000011 -0.020988 7 8 9 10 11 12 1 C -0.044476 -0.049746 -0.052627 0.000010 -0.055784 -0.006389 2 H -0.002376 0.002274 0.000010 0.000004 0.000217 0.000397 3 C 0.003384 0.000557 -0.055769 0.000216 0.093316 -0.021000 4 H -0.000042 0.001855 -0.006386 0.000397 -0.020988 0.000959 5 H -0.000062 -0.000042 0.001082 -0.000016 -0.010535 -0.000563 6 C 0.387650 0.397094 -0.055784 0.000217 -0.018444 0.000461 7 H 0.471732 -0.024068 0.001082 -0.000016 0.000187 -0.000011 8 H -0.024068 0.474372 -0.006389 0.000397 0.000461 -0.000005 9 C 0.001082 -0.006389 5.303719 0.407686 0.438450 -0.049746 10 H -0.000016 0.000397 0.407686 0.468689 -0.042361 0.002274 11 C 0.000187 0.000461 0.438450 -0.042361 5.373017 0.397094 12 H -0.000011 -0.000005 -0.049746 0.002274 0.397094 0.474372 13 H 0.000000 -0.000011 -0.044476 -0.002376 0.387650 -0.024068 14 C -0.010539 -0.021000 0.438470 -0.042366 -0.112854 0.000557 15 H -0.000291 -0.000563 -0.044485 -0.002378 0.003385 -0.000042 16 H -0.000562 0.000959 -0.049720 0.002273 0.000553 0.001855 13 14 15 16 1 C 0.001082 -0.055769 0.001082 -0.006386 2 H -0.000016 0.000216 -0.000016 0.000397 3 C -0.010539 -0.018443 0.000187 0.000460 4 H -0.000562 0.000460 -0.000011 -0.000005 5 H -0.000291 0.000187 0.000000 -0.000011 6 C 0.000187 0.093316 -0.010535 -0.020988 7 H 0.000000 -0.010539 -0.000291 -0.000562 8 H -0.000011 -0.021000 -0.000563 0.000959 9 C -0.044476 0.438470 -0.044485 -0.049720 10 H -0.002376 -0.042366 -0.002378 0.002273 11 C 0.387650 -0.112854 0.003385 0.000553 12 H -0.024068 0.000557 -0.000042 0.001855 13 H 0.471732 0.003384 -0.000062 -0.000042 14 C 0.003384 5.373007 0.387646 0.397087 15 H -0.000062 0.387646 0.471780 -0.024090 16 H -0.000042 0.397087 -0.024090 0.474387 Mulliken charges: 1 1 C -0.225117 2 H 0.207351 3 C -0.433359 4 H 0.223833 5 H 0.218394 6 C -0.433365 7 H 0.218408 8 H 0.223855 9 C -0.225117 10 H 0.207351 11 C -0.433365 12 H 0.223855 13 H 0.218408 14 C -0.433359 15 H 0.218394 16 H 0.223833 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017766 3 C 0.008868 6 C 0.008898 9 C -0.017766 11 C 0.008898 14 C 0.008868 Electronic spatial extent (au): = 569.9137 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= -38.3896 YY= -36.9231 ZZ= -41.5786 XY= 1.5280 XZ= 3.2899 YZ= -2.7579 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5741 YY= 2.0407 ZZ= -2.6148 XY= 1.5280 XZ= 3.2899 YZ= -2.7579 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= -107.9793 YYYY= -313.5326 ZZZZ= -351.8567 XXXY= 16.1471 XXXZ= 34.9662 YYYX= 18.7234 YYYZ= -6.9318 ZZZX= 47.6733 ZZZY= -15.8604 XXYY= -75.0212 XXZZ= -79.8563 YYZZ= -111.9089 XXYZ= -2.8703 YYXZ= 14.8124 ZZXY= 10.1963 N-N= 2.317550809569D+02 E-N=-1.001851016908D+03 KE= 2.312266415932D+02 Symmetry AG KE= 1.142144540928D+02 Symmetry AU KE= 1.170121875003D+02 1|1| IMPERIAL COLLEGE-CHWS-285|FTS|RHF|3-21G|C6H10|JC6613|12-Oct-2015| 0||# opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity integral= grid=ultrafine||Title Card Required||0,1|C,0.0968371282,-0.6047849303, -1.302759172|H,-0.7696691699,-0.8727556795,-1.8813831796|C,0.499854948 3,-1.463833545,-0.2880714682|H,1.4845428865,-1.3514866596,0.1263675316 |H,0.1432203545,-2.4789948834,-0.2914289439|C,0.5014378133,0.724253562 7,-1.3036858319|H,0.1460324966,1.3774401789,-2.0813648738|H,1.48613066 64,0.9669055678,-0.9494893271|C,-0.0968371282,0.6047849303,1.302759172 |H,0.7696691699,0.8727556795,1.8813831796|C,-0.5014378133,-0.724253562 7,1.3036858319|H,-1.4861306664,-0.9669055678,0.9494893271|H,-0.1460324 966,-1.3774401789,2.0813648738|C,-0.4998549483,1.463833545,0.288071468 2|H,-0.1432203545,2.4789948834,0.2914289439|H,-1.4845428865,1.35148665 96,-0.1263675316||Version=EM64W-G09RevD.01|State=1-AG|HF=-231.6193224| RMSD=5.157e-009|RMSF=1.594e-005|Dipole=0.,0.,0.|Quadrupole=0.4268536,1 .5171962,-1.9440497,1.136044,2.4459415,-2.0504583|PG=CI [X(C6H10)]||@ THERE ARE PEOPLE SO ADDICTED TO EXAGERATING THEY CAN'T TELL THE TRUTH WITHOUT LYING. -- FORTUNE COOKIE Job cpu time: 0 days 0 hours 0 minutes 44.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 12 15:53:48 2015. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jc6613\Desktop\Year 3 Labs\1C\ts_chair_berny.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0968371282,-0.6047849303,-1.302759172 H,0,-0.7696691699,-0.8727556795,-1.8813831796 C,0,0.4998549483,-1.463833545,-0.2880714682 H,0,1.4845428865,-1.3514866596,0.1263675316 H,0,0.1432203545,-2.4789948834,-0.2914289439 C,0,0.5014378133,0.7242535627,-1.3036858319 H,0,0.1460324966,1.3774401789,-2.0813648738 H,0,1.4861306664,0.9669055678,-0.9494893271 C,0,-0.0968371282,0.6047849303,1.302759172 H,0,0.7696691699,0.8727556795,1.8813831796 C,0,-0.5014378133,-0.7242535627,1.3036858319 H,0,-1.4861306664,-0.9669055678,0.9494893271 H,0,-0.1460324966,-1.3774401789,2.0813648738 C,0,-0.4998549483,1.463833545,0.2880714682 H,0,-0.1432203545,2.4789948834,0.2914289439 H,0,-1.4845428865,1.3514866596,-0.1263675316 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0758 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3892 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3893 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0742 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.076 calculate D2E/DX2 analytically ! ! R6 R(3,12) 2.3922 calculate D2E/DX2 analytically ! ! R7 R(4,11) 2.3924 calculate D2E/DX2 analytically ! ! R8 R(4,12) 3.1065 calculate D2E/DX2 analytically ! ! R9 R(6,7) 1.076 calculate D2E/DX2 analytically ! ! R10 R(6,8) 1.0742 calculate D2E/DX2 analytically ! ! R11 R(6,16) 2.3924 calculate D2E/DX2 analytically ! ! R12 R(8,14) 2.3922 calculate D2E/DX2 analytically ! ! R13 R(9,10) 1.0758 calculate D2E/DX2 analytically ! ! R14 R(9,11) 1.3893 calculate D2E/DX2 analytically ! ! R15 R(9,14) 1.3892 calculate D2E/DX2 analytically ! ! R16 R(11,12) 1.0742 calculate D2E/DX2 analytically ! ! R17 R(11,13) 1.076 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.076 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.0742 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.194 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 118.1959 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 120.5011 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 118.8835 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 119.0106 calculate D2E/DX2 analytically ! ! A6 A(1,3,12) 90.4908 calculate D2E/DX2 analytically ! ! A7 A(4,3,5) 113.8092 calculate D2E/DX2 analytically ! ! A8 A(5,3,12) 85.5513 calculate D2E/DX2 analytically ! ! A9 A(3,4,11) 57.0679 calculate D2E/DX2 analytically ! ! A10 A(1,6,7) 119.0143 calculate D2E/DX2 analytically ! ! A11 A(1,6,8) 118.8708 calculate D2E/DX2 analytically ! ! A12 A(1,6,16) 90.4999 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 113.8261 calculate D2E/DX2 analytically ! ! A14 A(7,6,16) 85.545 calculate D2E/DX2 analytically ! ! A15 A(8,6,16) 122.6463 calculate D2E/DX2 analytically ! ! A16 A(6,8,14) 57.0777 calculate D2E/DX2 analytically ! ! A17 A(10,9,11) 118.1959 calculate D2E/DX2 analytically ! ! A18 A(10,9,14) 118.194 calculate D2E/DX2 analytically ! ! A19 A(11,9,14) 120.5011 calculate D2E/DX2 analytically ! ! A20 A(4,11,9) 90.4999 calculate D2E/DX2 analytically ! ! A21 A(4,11,13) 85.545 calculate D2E/DX2 analytically ! ! A22 A(9,11,12) 118.8708 calculate D2E/DX2 analytically ! ! A23 A(9,11,13) 119.0143 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 113.8261 calculate D2E/DX2 analytically ! ! A25 A(3,12,11) 57.0777 calculate D2E/DX2 analytically ! ! A26 A(8,14,9) 90.4908 calculate D2E/DX2 analytically ! ! A27 A(8,14,15) 85.5513 calculate D2E/DX2 analytically ! ! A28 A(8,14,16) 122.6615 calculate D2E/DX2 analytically ! ! A29 A(9,14,15) 119.0106 calculate D2E/DX2 analytically ! ! A30 A(9,14,16) 118.8835 calculate D2E/DX2 analytically ! ! A31 A(15,14,16) 113.8092 calculate D2E/DX2 analytically ! ! A32 A(6,16,14) 57.0679 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 164.4883 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 18.0687 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,12) -67.1157 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,4) -35.798 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,5) 177.7825 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,12) 92.598 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) -18.0684 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,8) -164.508 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,16) 67.1138 calculate D2E/DX2 analytically ! ! D10 D(3,1,6,7) -177.7818 calculate D2E/DX2 analytically ! ! D11 D(3,1,6,8) 35.7786 calculate D2E/DX2 analytically ! ! D12 D(3,1,6,16) -92.5996 calculate D2E/DX2 analytically ! ! D13 D(1,3,4,11) 107.3447 calculate D2E/DX2 analytically ! ! D14 D(5,3,4,11) -104.5733 calculate D2E/DX2 analytically ! ! D15 D(1,3,12,11) -116.2864 calculate D2E/DX2 analytically ! ! D16 D(5,3,12,11) 124.6495 calculate D2E/DX2 analytically ! ! D17 D(3,4,11,9) -116.2717 calculate D2E/DX2 analytically ! ! D18 D(3,4,11,13) 124.661 calculate D2E/DX2 analytically ! ! D19 D(1,6,8,14) -107.3348 calculate D2E/DX2 analytically ! ! D20 D(7,6,8,14) 104.5677 calculate D2E/DX2 analytically ! ! D21 D(16,6,8,14) 4.0773 calculate D2E/DX2 analytically ! ! D22 D(1,6,16,14) 116.2717 calculate D2E/DX2 analytically ! ! D23 D(7,6,16,14) -124.661 calculate D2E/DX2 analytically ! ! D24 D(8,6,16,14) -9.1113 calculate D2E/DX2 analytically ! ! D25 D(6,8,14,9) 116.2864 calculate D2E/DX2 analytically ! ! D26 D(6,8,14,15) -124.6495 calculate D2E/DX2 analytically ! ! D27 D(6,8,14,16) -9.1126 calculate D2E/DX2 analytically ! ! D28 D(10,9,11,4) -67.1138 calculate D2E/DX2 analytically ! ! D29 D(10,9,11,12) 164.508 calculate D2E/DX2 analytically ! ! D30 D(10,9,11,13) 18.0684 calculate D2E/DX2 analytically ! ! D31 D(14,9,11,4) 92.5996 calculate D2E/DX2 analytically ! ! D32 D(14,9,11,12) -35.7786 calculate D2E/DX2 analytically ! ! D33 D(14,9,11,13) 177.7818 calculate D2E/DX2 analytically ! ! D34 D(10,9,14,8) 67.1157 calculate D2E/DX2 analytically ! ! D35 D(10,9,14,15) -18.0687 calculate D2E/DX2 analytically ! ! D36 D(10,9,14,16) -164.4883 calculate D2E/DX2 analytically ! ! D37 D(11,9,14,8) -92.598 calculate D2E/DX2 analytically ! ! D38 D(11,9,14,15) -177.7825 calculate D2E/DX2 analytically ! ! D39 D(11,9,14,16) 35.798 calculate D2E/DX2 analytically ! ! D40 D(9,11,12,3) 107.3348 calculate D2E/DX2 analytically ! ! D41 D(13,11,12,3) -104.5677 calculate D2E/DX2 analytically ! ! D42 D(8,14,16,6) 4.0784 calculate D2E/DX2 analytically ! ! D43 D(9,14,16,6) -107.3447 calculate D2E/DX2 analytically ! ! D44 D(15,14,16,6) 104.5733 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.096837 -0.604785 -1.302759 2 1 0 -0.769669 -0.872756 -1.881383 3 6 0 0.499855 -1.463834 -0.288071 4 1 0 1.484543 -1.351487 0.126368 5 1 0 0.143220 -2.478995 -0.291429 6 6 0 0.501438 0.724254 -1.303686 7 1 0 0.146032 1.377440 -2.081365 8 1 0 1.486131 0.966906 -0.949489 9 6 0 -0.096837 0.604785 1.302759 10 1 0 0.769669 0.872756 1.881383 11 6 0 -0.501438 -0.724254 1.303686 12 1 0 -1.486131 -0.966906 0.949489 13 1 0 -0.146032 -1.377440 2.081365 14 6 0 -0.499855 1.463834 0.288071 15 1 0 -0.143220 2.478995 0.291429 16 1 0 -1.484543 1.351487 -0.126368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075847 0.000000 3 C 1.389237 2.121251 0.000000 4 H 2.127368 3.056422 1.074240 0.000000 5 H 2.130165 2.437484 1.075989 1.801381 0.000000 6 C 1.389261 2.121293 2.412302 2.705595 3.378429 7 H 2.130226 2.437598 3.378451 3.756692 4.251584 8 H 2.127239 3.056372 2.705311 2.555859 3.756419 9 C 2.879114 3.574156 2.676932 2.776987 3.479765 10 H 3.574156 4.424340 3.199841 2.922050 4.043239 11 C 2.676894 3.199791 2.020707 2.392409 2.457456 12 H 2.776606 2.921647 2.392203 3.106499 2.545796 13 H 3.479695 4.043143 2.457410 2.545872 2.631965 14 C 2.676932 3.199841 3.146839 3.448189 4.036739 15 H 3.479765 4.043239 4.036739 4.165267 5.000343 16 H 2.776987 2.922050 3.448189 4.023110 4.165267 6 7 8 9 10 6 C 0.000000 7 H 1.075988 0.000000 8 H 1.074223 1.801539 0.000000 9 C 2.676894 3.479695 2.776606 0.000000 10 H 3.199791 4.043143 2.921647 1.075847 0.000000 11 C 3.146795 4.036695 3.447789 1.389261 2.121293 12 H 3.447789 4.164852 4.022447 2.127239 3.056372 13 H 4.036695 5.000299 4.164852 2.130226 2.437598 14 C 2.020707 2.457410 2.392203 1.389237 2.121251 15 H 2.457456 2.631965 2.545796 2.130165 2.437484 16 H 2.392409 2.545872 3.106499 2.127368 3.056422 11 12 13 14 15 11 C 0.000000 12 H 1.074223 0.000000 13 H 1.075988 1.801539 0.000000 14 C 2.412302 2.705311 3.378451 0.000000 15 H 3.378429 3.756419 4.251584 1.075989 0.000000 16 H 2.705595 2.555859 3.756692 1.074240 1.801381 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.096837 -0.604785 -1.302759 2 1 0 -0.769669 -0.872756 -1.881383 3 6 0 0.499855 -1.463834 -0.288071 4 1 0 1.484543 -1.351487 0.126368 5 1 0 0.143220 -2.478995 -0.291429 6 6 0 0.501438 0.724254 -1.303686 7 1 0 0.146032 1.377440 -2.081365 8 1 0 1.486131 0.966906 -0.949489 9 6 0 -0.096837 0.604785 1.302759 10 1 0 0.769669 0.872756 1.881383 11 6 0 -0.501438 -0.724254 1.303686 12 1 0 -1.486131 -0.966906 0.949489 13 1 0 -0.146032 -1.377440 2.081365 14 6 0 -0.499855 1.463834 0.288071 15 1 0 -0.143220 2.478995 0.291429 16 1 0 -1.484543 1.351487 -0.126368 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907915 4.0331548 2.4714911 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 231.7550809569 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= 7.94D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jc6613\Desktop\Year 3 Labs\1C\ts_chair_berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AU) (AG) (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) = -231.619322435 A.U. after 1 cycles NFock= 1 Conv=0.11D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in symmetry-blocked form, NReq=5785819. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.77D+01 3.10D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 2.55D+00 4.96D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.78D-01 1.60D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 5.86D-03 2.35D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 8.87D-05 2.95D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.65D-06 7.80D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 3.85D-08 6.05D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 3.34D-10 4.96D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 3.91D-12 6.15D-07. 1 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 6.66D-14 9.89D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 28 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2775 ScalPx= 1.56D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=5786187. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. Will reuse 3 saved solutions. 24 vectors produced by pass 0 Test12= 4.34D-15 3.70D-09 XBig12= 6.44D-02 1.13D-01. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 4.34D-15 3.70D-09 XBig12= 3.97D-03 2.72D-02. 24 vectors produced by pass 2 Test12= 4.34D-15 3.70D-09 XBig12= 6.77D-05 2.08D-03. 24 vectors produced by pass 3 Test12= 4.34D-15 3.70D-09 XBig12= 5.72D-07 1.44D-04. 24 vectors produced by pass 4 Test12= 4.34D-15 3.70D-09 XBig12= 4.85D-09 1.68D-05. 24 vectors produced by pass 5 Test12= 4.34D-15 3.70D-09 XBig12= 4.05D-11 1.27D-06. 23 vectors produced by pass 6 Test12= 4.34D-15 3.70D-09 XBig12= 3.24D-13 1.39D-07. 3 vectors produced by pass 7 Test12= 4.34D-15 3.70D-09 XBig12= 2.40D-15 9.27D-09. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 170 with 27 vectors. Isotropic polarizability for W= 0.000000 61.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AU) (AG) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.17062 -11.16999 -11.16991 -11.16970 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10052 -1.03226 -0.95519 -0.87203 Alpha occ. eigenvalues -- -0.76459 -0.74765 -0.65471 -0.63083 -0.60682 Alpha occ. eigenvalues -- -0.57223 -0.52886 -0.50793 -0.50750 -0.50299 Alpha occ. eigenvalues -- -0.47903 -0.33704 -0.28109 Alpha virt. eigenvalues -- 0.14418 0.20669 0.28003 0.28801 0.30972 Alpha virt. eigenvalues -- 0.32784 0.33095 0.34108 0.37757 0.38023 Alpha virt. eigenvalues -- 0.38456 0.38825 0.41865 0.53031 0.53983 Alpha virt. eigenvalues -- 0.57313 0.57358 0.88003 0.88840 0.89367 Alpha virt. eigenvalues -- 0.93599 0.97945 0.98267 1.06956 1.07132 Alpha virt. eigenvalues -- 1.07492 1.09163 1.12138 1.14690 1.20023 Alpha virt. eigenvalues -- 1.26119 1.28954 1.29579 1.31546 1.33180 Alpha virt. eigenvalues -- 1.34294 1.38374 1.40630 1.41955 1.43381 Alpha virt. eigenvalues -- 1.45976 1.48866 1.61265 1.62742 1.67677 Alpha virt. eigenvalues -- 1.77718 1.95825 2.00052 2.28233 2.30803 Alpha virt. eigenvalues -- 2.75408 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303719 0.407686 0.438470 -0.049720 -0.044485 0.438450 2 H 0.407686 0.468689 -0.042366 0.002273 -0.002378 -0.042361 3 C 0.438470 -0.042366 5.373007 0.397087 0.387646 -0.112854 4 H -0.049720 0.002273 0.397087 0.474387 -0.024090 0.000553 5 H -0.044485 -0.002378 0.387646 -0.024090 0.471780 0.003385 6 C 0.438450 -0.042361 -0.112854 0.000553 0.003385 5.373017 7 H -0.044476 -0.002376 0.003384 -0.000042 -0.000062 0.387650 8 H -0.049746 0.002274 0.000557 0.001855 -0.000042 0.397094 9 C -0.052627 0.000010 -0.055769 -0.006386 0.001082 -0.055784 10 H 0.000010 0.000004 0.000216 0.000397 -0.000016 0.000217 11 C -0.055784 0.000217 0.093316 -0.020988 -0.010535 -0.018444 12 H -0.006389 0.000397 -0.021000 0.000959 -0.000563 0.000461 13 H 0.001082 -0.000016 -0.010539 -0.000562 -0.000291 0.000187 14 C -0.055769 0.000216 -0.018443 0.000460 0.000187 0.093316 15 H 0.001082 -0.000016 0.000187 -0.000011 0.000000 -0.010535 16 H -0.006386 0.000397 0.000460 -0.000005 -0.000011 -0.020988 7 8 9 10 11 12 1 C -0.044476 -0.049746 -0.052627 0.000010 -0.055784 -0.006389 2 H -0.002376 0.002274 0.000010 0.000004 0.000217 0.000397 3 C 0.003384 0.000557 -0.055769 0.000216 0.093316 -0.021000 4 H -0.000042 0.001855 -0.006386 0.000397 -0.020988 0.000959 5 H -0.000062 -0.000042 0.001082 -0.000016 -0.010535 -0.000563 6 C 0.387650 0.397094 -0.055784 0.000217 -0.018444 0.000461 7 H 0.471732 -0.024068 0.001082 -0.000016 0.000187 -0.000011 8 H -0.024068 0.474372 -0.006389 0.000397 0.000461 -0.000005 9 C 0.001082 -0.006389 5.303719 0.407686 0.438450 -0.049746 10 H -0.000016 0.000397 0.407686 0.468689 -0.042361 0.002274 11 C 0.000187 0.000461 0.438450 -0.042361 5.373017 0.397094 12 H -0.000011 -0.000005 -0.049746 0.002274 0.397094 0.474372 13 H 0.000000 -0.000011 -0.044476 -0.002376 0.387650 -0.024068 14 C -0.010539 -0.021000 0.438470 -0.042366 -0.112854 0.000557 15 H -0.000291 -0.000563 -0.044485 -0.002378 0.003385 -0.000042 16 H -0.000562 0.000959 -0.049720 0.002273 0.000553 0.001855 13 14 15 16 1 C 0.001082 -0.055769 0.001082 -0.006386 2 H -0.000016 0.000216 -0.000016 0.000397 3 C -0.010539 -0.018443 0.000187 0.000460 4 H -0.000562 0.000460 -0.000011 -0.000005 5 H -0.000291 0.000187 0.000000 -0.000011 6 C 0.000187 0.093316 -0.010535 -0.020988 7 H 0.000000 -0.010539 -0.000291 -0.000562 8 H -0.000011 -0.021000 -0.000563 0.000959 9 C -0.044476 0.438470 -0.044485 -0.049720 10 H -0.002376 -0.042366 -0.002378 0.002273 11 C 0.387650 -0.112854 0.003385 0.000553 12 H -0.024068 0.000557 -0.000042 0.001855 13 H 0.471732 0.003384 -0.000062 -0.000042 14 C 0.003384 5.373007 0.387646 0.397087 15 H -0.000062 0.387646 0.471780 -0.024090 16 H -0.000042 0.397087 -0.024090 0.474387 Mulliken charges: 1 1 C -0.225117 2 H 0.207351 3 C -0.433359 4 H 0.223833 5 H 0.218394 6 C -0.433365 7 H 0.218408 8 H 0.223855 9 C -0.225117 10 H 0.207351 11 C -0.433365 12 H 0.223855 13 H 0.218408 14 C -0.433359 15 H 0.218394 16 H 0.223833 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017766 3 C 0.008868 6 C 0.008898 9 C -0.017766 11 C 0.008898 14 C 0.008868 APT charges: 1 1 C -0.212330 2 H 0.027449 3 C 0.084175 4 H -0.009727 5 H 0.017988 6 C 0.084119 7 H 0.018029 8 H -0.009703 9 C -0.212330 10 H 0.027449 11 C 0.084119 12 H -0.009703 13 H 0.018029 14 C 0.084175 15 H 0.017988 16 H -0.009727 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.184881 3 C 0.092436 6 C 0.092445 9 C -0.184881 11 C 0.092445 14 C 0.092436 Electronic spatial extent (au): = 569.9137 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= -38.3896 YY= -36.9231 ZZ= -41.5786 XY= 1.5280 XZ= 3.2899 YZ= -2.7579 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5741 YY= 2.0407 ZZ= -2.6148 XY= 1.5280 XZ= 3.2899 YZ= -2.7579 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= -107.9793 YYYY= -313.5326 ZZZZ= -351.8567 XXXY= 16.1471 XXXZ= 34.9662 YYYX= 18.7234 YYYZ= -6.9318 ZZZX= 47.6733 ZZZY= -15.8604 XXYY= -75.0212 XXZZ= -79.8563 YYZZ= -111.9089 XXYZ= -2.8703 YYXZ= 14.8124 ZZXY= 10.1963 N-N= 2.317550809569D+02 E-N=-1.001851016472D+03 KE= 2.312266414506D+02 Symmetry AG KE= 1.142144540224D+02 Symmetry AU KE= 1.170121874281D+02 Exact polarizability: 47.828 0.614 70.086 1.291 -1.852 66.954 Approx polarizability: 43.381 0.821 68.693 1.733 -1.086 66.859 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -818.0010 -2.4226 -0.0012 -0.0012 -0.0008 0.7249 Low frequencies --- 3.2567 209.5342 395.8521 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 0.8832532 3.4523477 6.7098274 Diagonal vibrational hyperpolarizability: 0.0000000 0.0000000 0.0000000 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 AU AU AG Frequencies -- -818.0010 209.5342 395.8521 Red. masses -- 9.8840 2.2191 6.7637 Frc consts -- 3.8966 0.0574 0.6245 IR Inten -- 5.8441 1.5744 0.0000 Raman Activ -- 0.0000 0.0000 16.9432 Depolar (P) -- 0.0000 0.0000 0.3827 Depolar (U) -- 0.0000 0.0000 0.5536 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.12 -0.06 0.00 -0.05 0.03 -0.06 0.08 0.17 2 1 0.00 0.05 -0.02 0.00 -0.19 0.09 -0.10 0.10 0.22 3 6 -0.17 0.11 0.39 0.14 0.06 0.06 -0.13 0.13 0.28 4 1 0.10 -0.12 -0.14 0.10 0.26 0.09 -0.05 0.05 0.14 5 1 0.04 0.02 0.00 0.32 0.00 0.11 -0.08 0.11 0.21 6 6 0.17 -0.23 -0.34 -0.14 -0.01 -0.08 -0.13 0.13 0.28 7 1 -0.04 0.02 -0.02 -0.32 -0.09 -0.07 -0.08 0.09 0.22 8 1 -0.10 0.03 0.18 -0.10 0.10 -0.26 -0.05 0.08 0.13 9 6 0.00 0.12 -0.06 0.00 -0.05 0.03 0.06 -0.08 -0.17 10 1 0.00 0.05 -0.02 0.00 -0.19 0.09 0.10 -0.10 -0.22 11 6 0.17 -0.23 -0.34 -0.14 -0.01 -0.08 0.13 -0.13 -0.28 12 1 -0.10 0.03 0.18 -0.10 0.10 -0.26 0.05 -0.08 -0.13 13 1 -0.04 0.02 -0.02 -0.32 -0.09 -0.07 0.08 -0.09 -0.22 14 6 -0.17 0.11 0.39 0.14 0.06 0.06 0.13 -0.13 -0.28 15 1 0.04 0.02 0.00 0.32 0.00 0.11 0.08 -0.11 -0.21 16 1 0.10 -0.12 -0.14 0.10 0.26 0.09 0.05 -0.05 -0.14 4 5 6 AG AU AG Frequencies -- 419.1392 422.0332 497.0887 Red. masses -- 4.3763 1.9979 1.8038 Frc consts -- 0.4530 0.2097 0.2626 IR Inten -- 0.0000 6.3505 0.0000 Raman Activ -- 17.2312 0.0000 3.8825 Depolar (P) -- 0.7500 0.0000 0.5429 Depolar (U) -- 0.8571 0.0000 0.7038 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.11 -0.05 0.16 -0.02 -0.04 0.11 0.01 0.03 2 1 0.00 0.10 -0.04 0.34 -0.12 -0.27 0.17 -0.02 -0.05 3 6 -0.09 0.23 0.09 -0.07 -0.04 0.05 -0.06 -0.09 0.02 4 1 -0.11 0.31 0.12 -0.14 -0.16 0.24 -0.07 -0.34 0.11 5 1 0.00 0.20 0.09 -0.15 -0.01 -0.06 -0.26 -0.02 -0.13 6 6 0.09 0.08 -0.23 -0.07 0.06 0.00 -0.06 0.07 -0.05 7 1 0.00 0.06 -0.21 -0.15 -0.04 -0.05 -0.26 -0.08 -0.10 8 1 0.11 0.11 -0.31 -0.14 0.28 0.03 -0.07 0.30 -0.19 9 6 0.00 -0.11 0.05 0.16 -0.02 -0.04 -0.11 -0.01 -0.03 10 1 0.00 -0.10 0.04 0.34 -0.12 -0.27 -0.17 0.02 0.05 11 6 -0.09 -0.08 0.23 -0.07 0.06 0.00 0.06 -0.07 0.05 12 1 -0.11 -0.11 0.31 -0.14 0.28 0.03 0.07 -0.30 0.19 13 1 0.00 -0.06 0.21 -0.15 -0.04 -0.05 0.26 0.08 0.10 14 6 0.09 -0.23 -0.09 -0.07 -0.04 0.05 0.06 0.09 -0.02 15 1 0.00 -0.20 -0.09 -0.15 -0.01 -0.06 0.26 0.02 0.13 16 1 0.11 -0.31 -0.12 -0.14 -0.16 0.24 0.07 0.34 -0.11 7 8 9 AU AG AU Frequencies -- 528.0746 574.7745 876.1490 Red. masses -- 1.5775 2.6374 1.6028 Frc consts -- 0.2592 0.5134 0.7249 IR Inten -- 1.2911 0.0000 171.5010 Raman Activ -- 0.0000 36.1832 0.0000 Depolar (P) -- 0.0000 0.7495 0.0000 Depolar (U) -- 0.0000 0.8568 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.05 -0.10 -0.04 0.09 0.19 -0.05 0.06 0.13 2 1 0.15 -0.14 -0.30 -0.27 0.22 0.48 0.26 -0.11 -0.25 3 6 -0.01 0.08 0.01 0.10 -0.06 -0.02 0.00 -0.04 -0.03 4 1 -0.05 0.32 0.05 0.12 -0.13 -0.03 -0.07 0.08 0.10 5 1 0.23 0.00 0.07 0.00 -0.02 -0.06 0.20 -0.11 -0.30 6 6 -0.01 -0.04 0.07 0.10 0.02 -0.06 0.00 0.00 -0.05 7 1 0.23 0.06 0.04 0.00 -0.03 -0.05 0.20 -0.16 -0.28 8 1 -0.05 -0.17 0.28 0.12 0.06 -0.12 -0.07 0.03 0.13 9 6 -0.02 -0.05 -0.10 0.04 -0.09 -0.19 -0.05 0.06 0.13 10 1 0.15 -0.14 -0.30 0.27 -0.22 -0.48 0.26 -0.11 -0.25 11 6 -0.01 -0.04 0.07 -0.10 -0.02 0.06 0.00 0.00 -0.05 12 1 -0.05 -0.17 0.28 -0.12 -0.06 0.12 -0.07 0.03 0.13 13 1 0.23 0.06 0.04 0.00 0.03 0.05 0.20 -0.16 -0.28 14 6 -0.01 0.08 0.01 -0.10 0.06 0.02 0.00 -0.04 -0.03 15 1 0.23 0.00 0.07 0.00 0.02 0.06 0.20 -0.11 -0.30 16 1 -0.05 0.32 0.05 -0.12 0.13 0.03 -0.07 0.08 0.10 10 11 12 AG AU AG Frequencies -- 876.5991 905.1265 909.5951 Red. masses -- 1.3911 1.1815 1.1446 Frc consts -- 0.6298 0.5703 0.5580 IR Inten -- 0.0000 30.2134 0.0000 Raman Activ -- 9.7557 0.0000 0.7409 Depolar (P) -- 0.7225 0.0000 0.7500 Depolar (U) -- 0.8389 0.0000 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.04 -0.08 0.00 -0.05 0.03 0.00 -0.01 0.01 2 1 -0.26 0.15 0.33 0.00 -0.10 0.05 0.00 0.06 -0.03 3 6 0.02 0.04 0.00 -0.02 0.04 0.00 -0.04 -0.04 -0.02 4 1 0.07 -0.10 -0.09 -0.09 0.04 0.16 -0.15 0.29 0.15 5 1 -0.23 0.12 0.22 -0.27 0.14 0.34 0.30 -0.15 -0.08 6 6 0.02 -0.03 0.02 0.02 0.03 -0.03 0.04 -0.01 0.04 7 1 -0.23 0.09 0.24 0.27 -0.17 -0.32 -0.30 -0.04 0.17 8 1 0.07 0.00 -0.13 0.09 -0.09 -0.13 0.15 0.07 -0.32 9 6 -0.08 0.04 0.08 0.00 -0.05 0.03 0.00 0.01 -0.01 10 1 0.26 -0.15 -0.33 0.00 -0.10 0.05 0.00 -0.06 0.03 11 6 -0.02 0.03 -0.02 0.02 0.03 -0.03 -0.04 0.01 -0.04 12 1 -0.07 0.00 0.13 0.09 -0.09 -0.13 -0.15 -0.07 0.32 13 1 0.23 -0.09 -0.24 0.27 -0.17 -0.32 0.30 0.04 -0.17 14 6 -0.02 -0.04 0.00 -0.02 0.04 0.00 0.04 0.04 0.02 15 1 0.23 -0.12 -0.22 -0.27 0.14 0.34 -0.30 0.15 0.08 16 1 -0.07 0.10 0.09 -0.09 0.04 0.16 0.15 -0.29 -0.15 13 14 15 AU AG AU Frequencies -- 1019.1111 1087.1860 1097.1196 Red. masses -- 1.2972 1.9462 1.2731 Frc consts -- 0.7938 1.3553 0.9029 IR Inten -- 3.4830 0.0000 38.4500 Raman Activ -- 0.0000 36.3141 0.0000 Depolar (P) -- 0.0000 0.1282 0.0000 Depolar (U) -- 0.0000 0.2273 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 -0.02 0.04 0.09 0.04 -0.01 -0.03 2 1 0.00 0.18 -0.08 0.26 -0.11 -0.24 -0.26 0.15 0.33 3 6 -0.08 -0.02 -0.01 0.03 0.10 -0.07 -0.02 -0.06 0.01 4 1 -0.15 0.35 0.06 -0.02 -0.07 0.06 -0.11 0.17 0.17 5 1 0.22 -0.12 0.10 -0.31 0.23 -0.03 0.23 -0.15 0.00 6 6 0.08 0.00 0.02 0.02 -0.12 0.03 -0.02 0.05 -0.04 7 1 -0.22 -0.16 0.02 -0.31 -0.17 0.15 0.23 0.10 -0.11 8 1 0.15 0.18 -0.31 -0.02 0.09 -0.02 -0.11 0.02 0.24 9 6 0.00 -0.01 0.01 0.02 -0.04 -0.09 0.04 -0.01 -0.03 10 1 0.00 0.18 -0.08 -0.26 0.11 0.24 -0.26 0.15 0.33 11 6 0.08 0.00 0.02 -0.02 0.12 -0.03 -0.02 0.05 -0.04 12 1 0.15 0.18 -0.31 0.02 -0.09 0.02 -0.11 0.02 0.24 13 1 -0.22 -0.16 0.02 0.31 0.17 -0.15 0.23 0.10 -0.11 14 6 -0.08 -0.02 -0.01 -0.03 -0.10 0.07 -0.02 -0.06 0.01 15 1 0.22 -0.12 0.10 0.31 -0.23 0.03 0.23 -0.15 0.00 16 1 -0.15 0.35 0.06 0.02 0.07 -0.06 -0.11 0.17 0.17 16 17 18 AG AU AU Frequencies -- 1107.3548 1135.3584 1137.1870 Red. masses -- 1.0525 1.7030 1.0261 Frc consts -- 0.7604 1.2934 0.7818 IR Inten -- 0.0000 4.2813 2.7755 Raman Activ -- 3.5579 0.0000 0.0000 Depolar (P) -- 0.7500 0.0000 0.0000 Depolar (U) -- 0.8571 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.07 0.00 0.00 0.00 0.00 0.00 2 1 0.00 -0.24 0.11 0.14 -0.12 -0.27 0.00 0.15 -0.07 3 6 0.02 0.02 0.01 0.03 -0.11 0.04 0.01 -0.02 -0.01 4 1 -0.08 -0.14 0.30 0.05 0.01 -0.04 0.16 0.03 -0.37 5 1 -0.03 0.03 -0.31 0.01 -0.10 0.41 -0.01 -0.01 0.27 6 6 -0.02 0.00 -0.02 0.03 0.10 -0.06 -0.01 -0.01 0.02 7 1 0.03 0.26 0.18 0.01 0.38 0.18 0.01 -0.21 -0.17 8 1 0.08 -0.32 -0.09 0.05 -0.03 -0.02 -0.16 0.30 0.22 9 6 0.00 0.00 0.00 -0.07 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.24 -0.11 0.14 -0.12 -0.27 0.00 0.15 -0.07 11 6 0.02 0.00 0.02 0.03 0.10 -0.06 -0.01 -0.01 0.02 12 1 -0.08 0.32 0.09 0.05 -0.03 -0.02 -0.16 0.30 0.22 13 1 -0.03 -0.26 -0.18 0.01 0.38 0.18 0.01 -0.21 -0.17 14 6 -0.02 -0.02 -0.01 0.03 -0.11 0.04 0.01 -0.02 -0.01 15 1 0.03 -0.03 0.31 0.01 -0.10 0.41 -0.01 -0.01 0.27 16 1 0.08 0.14 -0.30 0.05 0.01 -0.04 0.16 0.03 -0.37 19 20 21 AG AG AG Frequencies -- 1164.8616 1221.8993 1247.2459 Red. masses -- 1.2575 1.1708 1.2331 Frc consts -- 1.0053 1.0299 1.1302 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 20.9638 12.5607 7.7152 Depolar (P) -- 0.6637 0.0860 0.7500 Depolar (U) -- 0.7978 0.1584 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.01 -0.01 -0.04 0.00 -0.01 0.00 -0.02 0.01 2 1 -0.09 0.07 0.16 0.14 -0.11 -0.23 0.00 0.01 0.00 3 6 -0.02 0.06 0.00 0.03 -0.01 0.05 -0.04 0.01 0.06 4 1 0.05 -0.06 -0.14 0.23 -0.19 -0.34 0.13 -0.09 -0.30 5 1 0.10 0.02 -0.43 0.00 0.00 0.04 0.18 -0.07 -0.31 6 6 -0.02 -0.04 0.05 0.03 0.04 0.02 0.04 -0.04 -0.05 7 1 0.10 -0.34 -0.27 0.00 0.03 0.02 -0.18 0.19 0.25 8 1 0.05 -0.07 -0.14 0.23 -0.14 -0.36 -0.13 0.17 0.26 9 6 -0.05 0.01 0.01 0.04 0.00 0.01 0.00 0.02 -0.01 10 1 0.09 -0.07 -0.16 -0.14 0.11 0.23 0.00 -0.01 0.00 11 6 0.02 0.04 -0.05 -0.03 -0.04 -0.02 -0.04 0.04 0.05 12 1 -0.05 0.07 0.14 -0.23 0.14 0.36 0.13 -0.17 -0.26 13 1 -0.10 0.34 0.27 0.00 -0.03 -0.02 0.18 -0.19 -0.25 14 6 0.02 -0.06 0.00 -0.03 0.01 -0.05 0.04 -0.01 -0.06 15 1 -0.10 -0.02 0.43 0.00 0.00 -0.04 -0.18 0.07 0.31 16 1 -0.05 0.06 0.14 -0.23 0.19 0.34 -0.13 0.09 0.30 22 23 24 AU AU AG Frequencies -- 1267.0452 1367.8081 1391.5492 Red. masses -- 1.3423 1.4595 1.8726 Frc consts -- 1.2696 1.6088 2.1364 IR Inten -- 6.2033 2.9349 0.0000 Raman Activ -- 0.0000 0.0000 23.8820 Depolar (P) -- 0.0000 0.0000 0.2105 Depolar (U) -- 0.0000 0.0000 0.3478 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.02 0.00 0.09 -0.04 -0.12 -0.04 -0.09 2 1 -0.01 0.01 0.02 0.00 0.47 -0.22 -0.16 -0.03 -0.06 3 6 0.04 0.01 -0.07 0.06 -0.04 0.02 0.07 0.01 0.04 4 1 -0.17 0.09 0.37 -0.03 -0.09 0.26 -0.02 -0.27 0.34 5 1 -0.19 0.10 0.16 -0.02 -0.02 0.17 -0.03 0.03 -0.16 6 6 0.04 -0.06 -0.04 -0.06 -0.04 0.02 0.07 0.03 0.04 7 1 -0.19 0.05 0.18 0.02 -0.14 -0.09 -0.03 -0.15 -0.08 8 1 -0.17 0.23 0.30 0.03 -0.26 -0.09 -0.02 0.43 0.01 9 6 -0.02 0.01 0.02 0.00 0.09 -0.04 0.12 0.04 0.09 10 1 -0.01 0.01 0.02 0.00 0.47 -0.22 0.16 0.03 0.06 11 6 0.04 -0.06 -0.04 -0.06 -0.04 0.02 -0.07 -0.03 -0.04 12 1 -0.17 0.23 0.30 0.03 -0.26 -0.09 0.02 -0.43 -0.01 13 1 -0.19 0.05 0.18 0.02 -0.14 -0.09 0.03 0.15 0.08 14 6 0.04 0.01 -0.07 0.06 -0.04 0.02 -0.07 -0.01 -0.04 15 1 -0.19 0.10 0.16 -0.02 -0.02 0.17 0.03 -0.03 0.16 16 1 -0.17 0.09 0.37 -0.03 -0.09 0.26 0.02 0.27 -0.34 25 26 27 AG AU AU Frequencies -- 1411.8506 1414.4031 1575.2192 Red. masses -- 1.3653 1.9624 1.4008 Frc consts -- 1.6035 2.3130 2.0479 IR Inten -- 0.0000 1.1721 4.9149 Raman Activ -- 26.1203 0.0000 0.0000 Depolar (P) -- 0.7500 0.0000 0.0000 Depolar (U) -- 0.8571 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.03 0.12 0.04 0.10 0.00 0.11 -0.05 2 1 0.00 -0.56 0.26 0.16 0.03 0.07 0.00 -0.45 0.21 3 6 -0.04 0.02 -0.06 -0.06 0.00 -0.07 -0.02 -0.02 -0.02 4 1 -0.02 0.14 -0.16 -0.01 0.29 -0.27 -0.03 -0.13 0.05 5 1 -0.07 0.04 0.01 -0.05 0.01 0.22 0.17 -0.10 0.23 6 6 0.04 0.06 0.02 -0.06 -0.05 -0.05 0.02 0.00 0.03 7 1 0.07 0.02 -0.04 -0.05 0.17 0.15 -0.17 -0.24 -0.07 8 1 0.02 0.21 -0.01 -0.01 -0.40 0.04 0.03 -0.13 0.07 9 6 0.00 0.07 -0.03 0.12 0.04 0.10 0.00 0.11 -0.05 10 1 0.00 0.56 -0.26 0.16 0.03 0.07 0.00 -0.45 0.21 11 6 -0.04 -0.06 -0.02 -0.06 -0.05 -0.05 0.02 0.00 0.03 12 1 -0.02 -0.21 0.01 -0.01 -0.40 0.04 0.03 -0.13 0.07 13 1 -0.07 -0.02 0.04 -0.05 0.17 0.15 -0.17 -0.24 -0.07 14 6 0.04 -0.02 0.06 -0.06 0.00 -0.07 -0.02 -0.02 -0.02 15 1 0.07 -0.04 -0.01 -0.05 0.01 0.22 0.17 -0.10 0.23 16 1 0.02 -0.14 0.16 -0.01 0.29 -0.27 -0.03 -0.13 0.05 28 29 30 AG AU AU Frequencies -- 1605.9599 1677.7239 1679.4819 Red. masses -- 1.2441 1.4320 1.2233 Frc consts -- 1.8905 2.3748 2.0330 IR Inten -- 0.0000 0.2085 11.5205 Raman Activ -- 18.3369 0.0000 0.0000 Depolar (P) -- 0.7500 0.0000 0.0000 Depolar (U) -- 0.8571 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.09 0.04 0.00 0.08 -0.04 -0.01 -0.01 -0.03 2 1 0.00 0.27 -0.13 0.00 -0.19 0.09 -0.03 -0.01 -0.01 3 6 0.02 0.00 0.00 0.03 -0.06 0.02 0.03 -0.04 0.04 4 1 -0.01 0.27 -0.03 0.00 0.34 -0.04 0.03 0.34 -0.06 5 1 -0.26 0.11 -0.21 -0.27 0.04 -0.09 -0.30 0.07 -0.20 6 6 -0.02 0.00 0.00 -0.03 -0.06 0.03 0.03 0.06 0.00 7 1 0.27 0.23 0.05 0.29 0.11 0.03 -0.28 -0.20 -0.07 8 1 0.01 0.20 -0.18 0.00 0.27 -0.25 0.02 -0.25 0.21 9 6 0.00 0.09 -0.04 0.00 0.08 -0.04 -0.01 -0.01 -0.03 10 1 0.00 -0.27 0.13 0.00 -0.19 0.09 -0.03 -0.01 -0.01 11 6 0.02 0.00 0.00 -0.03 -0.06 0.03 0.03 0.06 0.00 12 1 -0.01 -0.20 0.18 0.00 0.27 -0.25 0.02 -0.25 0.21 13 1 -0.27 -0.23 -0.05 0.29 0.11 0.03 -0.28 -0.20 -0.07 14 6 -0.02 0.00 0.00 0.03 -0.06 0.02 0.03 -0.04 0.04 15 1 0.26 -0.11 0.21 -0.27 0.04 -0.09 -0.30 0.07 -0.20 16 1 0.01 -0.27 0.03 0.00 0.34 -0.04 0.03 0.34 -0.06 31 32 33 AG AG AU Frequencies -- 1680.7189 1732.0356 3299.2560 Red. masses -- 1.2186 2.5169 1.0605 Frc consts -- 2.0281 4.4487 6.8010 IR Inten -- 0.0000 0.0000 18.9847 Raman Activ -- 18.7453 3.3481 0.0000 Depolar (P) -- 0.7470 0.7500 0.0000 Depolar (U) -- 0.8552 0.8571 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.02 0.00 -0.18 0.08 0.02 0.01 0.01 2 1 -0.02 -0.01 -0.02 0.00 0.31 -0.14 -0.22 -0.07 -0.15 3 6 0.03 -0.04 0.04 -0.02 0.09 -0.08 0.01 -0.03 0.01 4 1 0.03 0.33 -0.06 -0.05 -0.31 0.09 -0.24 -0.04 -0.10 5 1 -0.30 0.08 -0.19 0.21 0.02 0.08 0.13 0.35 0.00 6 6 0.03 0.06 -0.01 0.02 0.12 -0.02 0.01 0.03 -0.01 7 1 -0.30 -0.19 -0.06 -0.21 -0.05 -0.07 0.13 -0.23 0.27 8 1 0.03 -0.26 0.21 0.05 -0.27 0.18 -0.23 -0.06 -0.09 9 6 0.01 0.01 0.02 0.00 0.18 -0.08 0.02 0.01 0.01 10 1 0.02 0.01 0.02 0.00 -0.31 0.14 -0.22 -0.07 -0.15 11 6 -0.03 -0.06 0.01 -0.02 -0.12 0.02 0.01 0.03 -0.01 12 1 -0.03 0.26 -0.21 -0.05 0.27 -0.18 -0.23 -0.06 -0.09 13 1 0.30 0.19 0.06 0.21 0.05 0.07 0.13 -0.23 0.27 14 6 -0.03 0.04 -0.04 0.02 -0.09 0.08 0.01 -0.03 0.01 15 1 0.30 -0.08 0.19 -0.21 -0.02 -0.08 0.13 0.35 0.00 16 1 -0.03 -0.33 0.06 0.05 0.31 -0.09 -0.24 -0.04 -0.10 34 35 36 AG AG AU Frequencies -- 3299.7540 3304.0478 3306.1149 Red. masses -- 1.0589 1.0634 1.0571 Frc consts -- 6.7929 6.8399 6.8076 IR Inten -- 0.0000 0.0000 42.1510 Raman Activ -- 48.7043 148.8308 0.0000 Depolar (P) -- 0.7500 0.2698 0.0000 Depolar (U) -- 0.8571 0.4249 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.03 -0.01 -0.02 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.31 0.10 0.21 0.00 0.00 0.00 3 6 -0.01 0.03 -0.01 -0.01 0.02 -0.01 0.02 -0.03 0.01 4 1 0.30 0.04 0.13 0.21 0.03 0.09 -0.31 -0.04 -0.13 5 1 -0.13 -0.35 0.00 -0.12 -0.32 0.00 0.13 0.34 0.00 6 6 0.01 0.03 -0.01 -0.01 -0.02 0.01 -0.02 -0.03 0.01 7 1 0.13 -0.23 0.27 -0.12 0.21 -0.25 -0.13 0.22 -0.26 8 1 -0.30 -0.07 -0.12 0.21 0.05 0.09 0.31 0.07 0.12 9 6 0.00 0.00 0.00 0.03 0.01 0.02 0.00 0.00 0.00 10 1 0.00 0.00 0.00 -0.31 -0.10 -0.21 0.00 0.00 0.00 11 6 -0.01 -0.03 0.01 0.01 0.02 -0.01 -0.02 -0.03 0.01 12 1 0.30 0.07 0.12 -0.21 -0.05 -0.09 0.31 0.07 0.12 13 1 -0.13 0.23 -0.27 0.12 -0.21 0.25 -0.13 0.22 -0.26 14 6 0.01 -0.03 0.01 0.01 -0.02 0.01 0.02 -0.03 0.01 15 1 0.13 0.35 0.00 0.12 0.32 0.00 0.13 0.34 0.00 16 1 -0.30 -0.04 -0.13 -0.21 -0.03 -0.09 -0.31 -0.04 -0.13 37 38 39 AU AG AU Frequencies -- 3316.9352 3319.5203 3372.5618 Red. masses -- 1.0877 1.0836 1.1146 Frc consts -- 7.0508 7.0350 7.4696 IR Inten -- 26.5830 0.0000 6.2369 Raman Activ -- 0.0000 320.3362 0.0000 Depolar (P) -- 0.0000 0.1411 0.0000 Depolar (U) -- 0.0000 0.2473 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 -0.03 0.04 0.01 0.03 0.00 0.00 0.00 2 1 0.50 0.16 0.34 -0.45 -0.14 -0.31 0.00 0.00 0.00 3 6 0.01 -0.01 0.01 -0.02 0.01 -0.01 0.04 0.03 0.01 4 1 -0.20 -0.03 -0.09 0.24 0.03 0.11 -0.34 -0.04 -0.15 5 1 0.03 0.08 0.00 -0.05 -0.13 0.00 -0.11 -0.32 0.00 6 6 0.01 0.01 0.00 -0.02 -0.02 0.00 -0.04 0.01 -0.03 7 1 0.03 -0.05 0.06 -0.05 0.09 -0.10 0.11 -0.21 0.24 8 1 -0.20 -0.05 -0.08 0.24 0.06 0.09 0.33 0.09 0.12 9 6 -0.04 -0.01 -0.03 -0.04 -0.01 -0.03 0.00 0.00 0.00 10 1 0.50 0.16 0.34 0.45 0.14 0.31 0.00 0.00 0.00 11 6 0.01 0.01 0.00 0.02 0.02 0.00 -0.04 0.01 -0.03 12 1 -0.20 -0.05 -0.08 -0.24 -0.06 -0.09 0.33 0.09 0.12 13 1 0.03 -0.05 0.06 0.05 -0.09 0.10 0.11 -0.21 0.24 14 6 0.01 -0.01 0.01 0.02 -0.01 0.01 0.04 0.03 0.01 15 1 0.03 0.08 0.00 0.05 0.13 0.00 -0.11 -0.32 0.00 16 1 -0.20 -0.03 -0.09 -0.24 -0.03 -0.11 -0.34 -0.04 -0.15 40 41 42 AG AG AU Frequencies -- 3378.1751 3378.5644 3383.0653 Red. masses -- 1.1145 1.1136 1.1122 Frc consts -- 7.4938 7.4895 7.4997 IR Inten -- 0.0000 0.0000 43.2870 Raman Activ -- 123.4690 94.4957 0.0000 Depolar (P) -- 0.6470 0.7439 0.0000 Depolar (U) -- 0.7857 0.8531 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 2 1 0.13 0.04 0.09 0.03 0.01 0.02 -0.14 -0.04 -0.09 3 6 -0.04 -0.03 -0.01 0.03 0.02 0.01 0.04 0.03 0.01 4 1 0.39 0.04 0.17 -0.27 -0.03 -0.11 -0.33 -0.04 -0.15 5 1 0.13 0.37 0.00 -0.08 -0.23 0.00 -0.10 -0.29 0.00 6 6 -0.03 0.01 -0.02 -0.04 0.01 -0.04 0.04 -0.01 0.03 7 1 0.08 -0.16 0.18 0.12 -0.24 0.27 -0.10 0.19 -0.22 8 1 0.24 0.07 0.09 0.41 0.10 0.15 -0.34 -0.09 -0.12 9 6 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 10 1 -0.13 -0.04 -0.09 -0.03 -0.01 -0.02 -0.14 -0.04 -0.09 11 6 0.03 -0.01 0.02 0.04 -0.01 0.04 0.04 -0.01 0.03 12 1 -0.24 -0.07 -0.09 -0.41 -0.10 -0.15 -0.34 -0.09 -0.12 13 1 -0.08 0.16 -0.18 -0.12 0.24 -0.27 -0.10 0.19 -0.22 14 6 0.04 0.03 0.01 -0.03 -0.02 -0.01 0.04 0.03 0.01 15 1 -0.13 -0.37 0.00 0.08 0.23 0.00 -0.10 -0.29 0.00 16 1 -0.39 -0.04 -0.17 0.27 0.03 0.11 -0.33 -0.04 -0.15 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 393.12201 447.47630 730.22364 X -0.27181 0.00070 0.96235 Y 0.40551 0.90697 0.11387 Z 0.87274 -0.42120 0.24681 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22032 0.19356 0.11861 Rotational constants (GHZ): 4.59079 4.03315 2.47149 1 imaginary frequencies ignored. Zero-point vibrational energy 400707.6 (Joules/Mol) 95.77142 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.47 569.54 603.05 607.21 715.20 (Kelvin) 759.78 826.97 1260.58 1261.23 1302.27 1308.70 1466.27 1564.22 1578.51 1593.23 1633.53 1636.16 1675.97 1758.04 1794.51 1822.99 1967.97 2002.13 2031.34 2035.01 2266.39 2310.62 2413.87 2416.40 2418.18 2492.01 4746.89 4747.60 4753.78 4756.76 4772.32 4776.04 4852.36 4860.43 4860.99 4867.47 Zero-point correction= 0.152621 (Hartree/Particle) Thermal correction to Energy= 0.157981 Thermal correction to Enthalpy= 0.158925 Thermal correction to Gibbs Free Energy= 0.124115 Sum of electronic and zero-point Energies= -231.466701 Sum of electronic and thermal Energies= -231.461341 Sum of electronic and thermal Enthalpies= -231.460397 Sum of electronic and thermal Free Energies= -231.495207 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.135 20.850 73.264 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.355 Vibrational 97.357 14.888 7.780 Vibration 1 0.642 1.826 2.048 Vibration 2 0.763 1.479 0.978 Vibration 3 0.782 1.429 0.895 Vibration 4 0.784 1.422 0.885 Vibration 5 0.853 1.256 0.665 Vibration 6 0.883 1.188 0.592 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.814817D-57 -57.088940 -131.452142 Total V=0 0.129393D+14 13.111912 30.191293 Vib (Bot) 0.217290D-69 -69.662960 -160.404894 Vib (Bot) 1 0.948071D+00 -0.023159 -0.053326 Vib (Bot) 2 0.451623D+00 -0.345224 -0.794908 Vib (Bot) 3 0.419204D+00 -0.377575 -0.869398 Vib (Bot) 4 0.415409D+00 -0.381525 -0.878493 Vib (Bot) 5 0.331485D+00 -0.479536 -1.104174 Vib (Bot) 6 0.303396D+00 -0.517990 -1.192717 Vib (Bot) 7 0.266503D+00 -0.574299 -1.322372 Vib (V=0) 0.345057D+01 0.537891 1.238541 Vib (V=0) 1 0.157184D+01 0.196408 0.452246 Vib (V=0) 2 0.117377D+01 0.069582 0.160219 Vib (V=0) 3 0.115248D+01 0.061634 0.141917 Vib (V=0) 4 0.115005D+01 0.060717 0.139805 Vib (V=0) 5 0.109990D+01 0.041354 0.095221 Vib (V=0) 6 0.108485D+01 0.035370 0.081441 Vib (V=0) 7 0.106659D+01 0.027997 0.064466 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128299D+06 5.108223 11.762118 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000026050 0.000016669 -0.000019716 2 1 -0.000004486 0.000004574 0.000005736 3 6 0.000007605 -0.000022559 0.000033641 4 1 0.000000233 0.000019940 -0.000009259 5 1 -0.000018636 0.000002047 0.000000895 6 6 -0.000017836 -0.000001405 0.000035061 7 1 0.000000208 -0.000001753 0.000002128 8 1 0.000014412 0.000005695 -0.000018741 9 6 -0.000026050 -0.000016669 0.000019716 10 1 0.000004486 -0.000004574 -0.000005736 11 6 0.000017836 0.000001405 -0.000035061 12 1 -0.000014412 -0.000005695 0.000018741 13 1 -0.000000208 0.000001753 -0.000002128 14 6 -0.000007605 0.000022559 -0.000033641 15 1 0.000018636 -0.000002047 -0.000000895 16 1 -0.000000233 -0.000019940 0.000009259 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035061 RMS 0.000015945 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000017601 RMS 0.000007397 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.08531 0.00695 0.01375 0.01395 0.01616 Eigenvalues --- 0.01764 0.02007 0.02311 0.02388 0.02790 Eigenvalues --- 0.03001 0.03400 0.03816 0.04079 0.04353 Eigenvalues --- 0.05528 0.06537 0.07962 0.08466 0.09535 Eigenvalues --- 0.10212 0.10533 0.11112 0.11283 0.13925 Eigenvalues --- 0.14623 0.14835 0.21608 0.29846 0.31271 Eigenvalues --- 0.32979 0.37396 0.38589 0.39004 0.39254 Eigenvalues --- 0.39322 0.39453 0.39506 0.41481 0.44323 Eigenvalues --- 0.51365 0.54497 Eigenvectors required to have negative eigenvalues: R7 R6 R11 R12 A25 1 -0.23375 -0.23369 0.22325 0.22320 -0.19471 A9 D13 D40 A15 A28 1 -0.19468 0.17789 0.17785 -0.16950 -0.16949 Angle between quadratic step and forces= 47.20 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00013898 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 7.63D-08 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03306 0.00000 0.00000 0.00001 0.00001 2.03306 R2 2.62528 0.00001 0.00000 0.00006 0.00006 2.62534 R3 2.62532 -0.00001 0.00000 0.00001 0.00001 2.62534 R4 2.03002 -0.00001 0.00000 0.00000 0.00000 2.03002 R5 2.03332 0.00000 0.00000 0.00001 0.00001 2.03333 R6 4.52061 0.00000 0.00000 0.00009 0.00009 4.52070 R7 4.52100 -0.00001 0.00000 -0.00030 -0.00030 4.52070 R8 5.87043 0.00001 0.00000 0.00018 0.00018 5.87061 R9 2.03332 0.00000 0.00000 0.00001 0.00001 2.03333 R10 2.02999 0.00000 0.00000 0.00003 0.00003 2.03002 R11 4.52100 -0.00001 0.00000 -0.00030 -0.00030 4.52070 R12 4.52061 0.00000 0.00000 0.00009 0.00009 4.52070 R13 2.03306 0.00000 0.00000 0.00001 0.00001 2.03306 R14 2.62532 -0.00001 0.00000 0.00001 0.00001 2.62534 R15 2.62528 0.00001 0.00000 0.00006 0.00006 2.62534 R16 2.02999 0.00000 0.00000 0.00003 0.00003 2.03002 R17 2.03332 0.00000 0.00000 0.00001 0.00001 2.03333 R18 2.03332 0.00000 0.00000 0.00001 0.00001 2.03333 R19 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 A1 2.06287 0.00000 0.00000 -0.00005 -0.00005 2.06283 A2 2.06291 -0.00001 0.00000 -0.00008 -0.00008 2.06283 A3 2.10314 0.00001 0.00000 0.00000 0.00000 2.10314 A4 2.07491 -0.00002 0.00000 -0.00016 -0.00016 2.07474 A5 2.07713 0.00000 0.00000 -0.00005 -0.00005 2.07707 A6 1.57936 0.00000 0.00000 0.00017 0.00017 1.57954 A7 1.98634 0.00002 0.00000 0.00017 0.00017 1.98651 A8 1.49315 -0.00001 0.00000 -0.00018 -0.00018 1.49297 A9 0.99602 -0.00001 0.00000 -0.00013 -0.00013 0.99590 A10 2.07719 0.00000 0.00000 -0.00012 -0.00012 2.07707 A11 2.07469 0.00000 0.00000 0.00006 0.00006 2.07474 A12 1.57952 -0.00001 0.00000 0.00002 0.00002 1.57954 A13 1.98664 0.00000 0.00000 -0.00013 -0.00013 1.98651 A14 1.49304 0.00000 0.00000 -0.00007 -0.00007 1.49297 A15 2.14058 0.00001 0.00000 0.00034 0.00034 2.14092 A16 0.99619 -0.00001 0.00000 -0.00030 -0.00030 0.99590 A17 2.06291 -0.00001 0.00000 -0.00008 -0.00008 2.06283 A18 2.06287 0.00000 0.00000 -0.00005 -0.00005 2.06283 A19 2.10314 0.00001 0.00000 0.00000 0.00000 2.10314 A20 1.57952 -0.00001 0.00000 0.00002 0.00002 1.57954 A21 1.49304 0.00000 0.00000 -0.00007 -0.00007 1.49297 A22 2.07469 0.00000 0.00000 0.00006 0.00006 2.07474 A23 2.07719 0.00000 0.00000 -0.00012 -0.00012 2.07707 A24 1.98664 0.00000 0.00000 -0.00013 -0.00013 1.98651 A25 0.99619 -0.00002 0.00000 -0.00030 -0.00030 0.99590 A26 1.57936 0.00000 0.00000 0.00017 0.00017 1.57954 A27 1.49315 -0.00001 0.00000 -0.00018 -0.00018 1.49297 A28 2.14085 0.00001 0.00000 0.00007 0.00007 2.14092 A29 2.07713 0.00000 0.00000 -0.00005 -0.00005 2.07707 A30 2.07491 -0.00002 0.00000 -0.00016 -0.00016 2.07474 A31 1.98634 0.00001 0.00000 0.00017 0.00017 1.98651 A32 0.99602 -0.00001 0.00000 -0.00013 -0.00013 0.99590 D1 2.87086 0.00000 0.00000 0.00017 0.00017 2.87103 D2 0.31536 0.00000 0.00000 0.00021 0.00021 0.31556 D3 -1.17139 0.00001 0.00000 0.00031 0.00031 -1.17108 D4 -0.62479 0.00000 0.00000 -0.00024 -0.00024 -0.62503 D5 3.10289 -0.00001 0.00000 -0.00021 -0.00021 3.10268 D6 1.61614 0.00001 0.00000 -0.00010 -0.00010 1.61604 D7 -0.31535 0.00000 0.00000 -0.00021 -0.00021 -0.31556 D8 -2.87121 0.00001 0.00000 0.00017 0.00017 -2.87103 D9 1.17136 -0.00001 0.00000 -0.00028 -0.00028 1.17108 D10 -3.10288 0.00001 0.00000 0.00019 0.00019 -3.10268 D11 0.62445 0.00001 0.00000 0.00058 0.00058 0.62503 D12 -1.61617 0.00000 0.00000 0.00013 0.00013 -1.61604 D13 1.87352 0.00000 0.00000 0.00011 0.00011 1.87362 D14 -1.82515 0.00000 0.00000 0.00001 0.00001 -1.82514 D15 -2.02958 0.00001 0.00000 0.00017 0.00017 -2.02941 D16 2.17554 0.00001 0.00000 0.00024 0.00024 2.17578 D17 -2.02932 -0.00001 0.00000 -0.00008 -0.00008 -2.02941 D18 2.17574 0.00000 0.00000 0.00003 0.00003 2.17578 D19 -1.87334 0.00000 0.00000 -0.00028 -0.00028 -1.87362 D20 1.82505 0.00000 0.00000 0.00009 0.00009 1.82514 D21 0.07116 0.00000 0.00000 0.00008 0.00008 0.07124 D22 2.02932 0.00000 0.00000 0.00008 0.00008 2.02941 D23 -2.17574 0.00000 0.00000 -0.00003 -0.00003 -2.17578 D24 -0.15902 0.00000 0.00000 -0.00016 -0.00016 -0.15918 D25 2.02958 -0.00001 0.00000 -0.00017 -0.00017 2.02941 D26 -2.17554 -0.00001 0.00000 -0.00024 -0.00024 -2.17578 D27 -0.15905 0.00000 0.00000 -0.00014 -0.00014 -0.15918 D28 -1.17136 0.00001 0.00000 0.00028 0.00028 -1.17108 D29 2.87121 -0.00001 0.00000 -0.00017 -0.00017 2.87103 D30 0.31535 0.00000 0.00000 0.00021 0.00021 0.31556 D31 1.61617 0.00000 0.00000 -0.00013 -0.00013 1.61604 D32 -0.62445 -0.00001 0.00000 -0.00058 -0.00058 -0.62503 D33 3.10288 -0.00001 0.00000 -0.00019 -0.00019 3.10268 D34 1.17139 -0.00001 0.00000 -0.00031 -0.00031 1.17108 D35 -0.31536 0.00000 0.00000 -0.00021 -0.00021 -0.31556 D36 -2.87086 0.00000 0.00000 -0.00017 -0.00017 -2.87103 D37 -1.61614 -0.00001 0.00000 0.00010 0.00010 -1.61604 D38 -3.10289 0.00001 0.00000 0.00021 0.00021 -3.10268 D39 0.62479 0.00000 0.00000 0.00024 0.00024 0.62503 D40 1.87334 0.00000 0.00000 0.00028 0.00028 1.87362 D41 -1.82505 -0.00001 0.00000 -0.00009 -0.00009 -1.82514 D42 0.07118 0.00000 0.00000 0.00006 0.00006 0.07124 D43 -1.87352 0.00000 0.00000 -0.00011 -0.00011 -1.87362 D44 1.82515 0.00000 0.00000 -0.00001 -0.00001 1.82514 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000327 0.001800 YES RMS Displacement 0.000139 0.001200 YES Predicted change in Energy=-4.216161D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0758 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3892 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3893 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0742 -DE/DX = 0.0 ! ! R5 R(3,5) 1.076 -DE/DX = 0.0 ! ! R6 R(3,12) 2.3922 -DE/DX = 0.0 ! ! R7 R(4,11) 2.3924 -DE/DX = 0.0 ! ! R8 R(4,12) 3.1065 -DE/DX = 0.0 ! ! R9 R(6,7) 1.076 -DE/DX = 0.0 ! ! R10 R(6,8) 1.0742 -DE/DX = 0.0 ! ! R11 R(6,16) 2.3924 -DE/DX = 0.0 ! ! R12 R(8,14) 2.3922 -DE/DX = 0.0 ! ! R13 R(9,10) 1.0758 -DE/DX = 0.0 ! ! R14 R(9,11) 1.3893 -DE/DX = 0.0 ! ! R15 R(9,14) 1.3892 -DE/DX = 0.0 ! ! R16 R(11,12) 1.0742 -DE/DX = 0.0 ! ! R17 R(11,13) 1.076 -DE/DX = 0.0 ! ! R18 R(14,15) 1.076 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0742 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.194 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.1959 -DE/DX = 0.0 ! ! A3 A(3,1,6) 120.5011 -DE/DX = 0.0 ! ! A4 A(1,3,4) 118.8835 -DE/DX = 0.0 ! ! A5 A(1,3,5) 119.0106 -DE/DX = 0.0 ! ! A6 A(1,3,12) 90.4908 -DE/DX = 0.0 ! ! A7 A(4,3,5) 113.8092 -DE/DX = 0.0 ! ! A8 A(5,3,12) 85.5513 -DE/DX = 0.0 ! ! A9 A(3,4,11) 57.0679 -DE/DX = 0.0 ! ! A10 A(1,6,7) 119.0143 -DE/DX = 0.0 ! ! A11 A(1,6,8) 118.8708 -DE/DX = 0.0 ! ! A12 A(1,6,16) 90.4999 -DE/DX = 0.0 ! ! A13 A(7,6,8) 113.8261 -DE/DX = 0.0 ! ! A14 A(7,6,16) 85.545 -DE/DX = 0.0 ! ! A15 A(8,6,16) 122.6463 -DE/DX = 0.0 ! ! A16 A(6,8,14) 57.0777 -DE/DX = 0.0 ! ! A17 A(10,9,11) 118.1959 -DE/DX = 0.0 ! ! A18 A(10,9,14) 118.194 -DE/DX = 0.0 ! ! A19 A(11,9,14) 120.5011 -DE/DX = 0.0 ! ! A20 A(4,11,9) 90.4999 -DE/DX = 0.0 ! ! A21 A(4,11,13) 85.545 -DE/DX = 0.0 ! ! A22 A(9,11,12) 118.8708 -DE/DX = 0.0 ! ! A23 A(9,11,13) 119.0143 -DE/DX = 0.0 ! ! A24 A(12,11,13) 113.8261 -DE/DX = 0.0 ! ! A25 A(3,12,11) 57.0777 -DE/DX = 0.0 ! ! A26 A(8,14,9) 90.4908 -DE/DX = 0.0 ! ! A27 A(8,14,15) 85.5513 -DE/DX = 0.0 ! ! A28 A(8,14,16) 122.6615 -DE/DX = 0.0 ! ! A29 A(9,14,15) 119.0106 -DE/DX = 0.0 ! ! A30 A(9,14,16) 118.8835 -DE/DX = 0.0 ! ! A31 A(15,14,16) 113.8092 -DE/DX = 0.0 ! ! A32 A(6,16,14) 57.0679 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 164.4883 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 18.0687 -DE/DX = 0.0 ! ! D3 D(2,1,3,12) -67.1157 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) -35.798 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) 177.7825 -DE/DX = 0.0 ! ! D6 D(6,1,3,12) 92.598 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) -18.0684 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) -164.508 -DE/DX = 0.0 ! ! D9 D(2,1,6,16) 67.1138 -DE/DX = 0.0 ! ! D10 D(3,1,6,7) -177.7818 -DE/DX = 0.0 ! ! D11 D(3,1,6,8) 35.7786 -DE/DX = 0.0 ! ! D12 D(3,1,6,16) -92.5996 -DE/DX = 0.0 ! ! D13 D(1,3,4,11) 107.3447 -DE/DX = 0.0 ! ! D14 D(5,3,4,11) -104.5733 -DE/DX = 0.0 ! ! D15 D(1,3,12,11) -116.2864 -DE/DX = 0.0 ! ! D16 D(5,3,12,11) 124.6495 -DE/DX = 0.0 ! ! D17 D(3,4,11,9) -116.2717 -DE/DX = 0.0 ! ! D18 D(3,4,11,13) 124.661 -DE/DX = 0.0 ! ! D19 D(1,6,8,14) -107.3348 -DE/DX = 0.0 ! ! D20 D(7,6,8,14) 104.5677 -DE/DX = 0.0 ! ! D21 D(16,6,8,14) 4.0773 -DE/DX = 0.0 ! ! D22 D(1,6,16,14) 116.2717 -DE/DX = 0.0 ! ! D23 D(7,6,16,14) -124.661 -DE/DX = 0.0 ! ! D24 D(8,6,16,14) -9.1113 -DE/DX = 0.0 ! ! D25 D(6,8,14,9) 116.2864 -DE/DX = 0.0 ! ! D26 D(6,8,14,15) -124.6495 -DE/DX = 0.0 ! ! D27 D(6,8,14,16) -9.1126 -DE/DX = 0.0 ! ! D28 D(10,9,11,4) -67.1138 -DE/DX = 0.0 ! ! D29 D(10,9,11,12) 164.508 -DE/DX = 0.0 ! ! D30 D(10,9,11,13) 18.0684 -DE/DX = 0.0 ! ! D31 D(14,9,11,4) 92.5996 -DE/DX = 0.0 ! ! D32 D(14,9,11,12) -35.7786 -DE/DX = 0.0 ! ! D33 D(14,9,11,13) 177.7818 -DE/DX = 0.0 ! ! D34 D(10,9,14,8) 67.1157 -DE/DX = 0.0 ! ! D35 D(10,9,14,15) -18.0687 -DE/DX = 0.0 ! ! D36 D(10,9,14,16) -164.4883 -DE/DX = 0.0 ! ! D37 D(11,9,14,8) -92.598 -DE/DX = 0.0 ! ! D38 D(11,9,14,15) -177.7825 -DE/DX = 0.0 ! ! D39 D(11,9,14,16) 35.798 -DE/DX = 0.0 ! ! D40 D(9,11,12,3) 107.3348 -DE/DX = 0.0 ! ! D41 D(13,11,12,3) -104.5677 -DE/DX = 0.0 ! ! D42 D(8,14,16,6) 4.0784 -DE/DX = 0.0 ! ! D43 D(9,14,16,6) -107.3447 -DE/DX = 0.0 ! ! D44 D(15,14,16,6) 104.5733 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-285|Freq|RHF|3-21G|C6H10|JC6613|12-Oct-2015 |0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Ti tle Card Required||0,1|C,0.0968371282,-0.6047849303,-1.302759172|H,-0. 7696691699,-0.8727556795,-1.8813831796|C,0.4998549483,-1.463833545,-0. 2880714682|H,1.4845428865,-1.3514866596,0.1263675316|H,0.1432203545,-2 .4789948834,-0.2914289439|C,0.5014378133,0.7242535627,-1.3036858319|H, 0.1460324966,1.3774401789,-2.0813648738|H,1.4861306664,0.9669055678,-0 .9494893271|C,-0.0968371282,0.6047849303,1.302759172|H,0.7696691699,0. 8727556795,1.8813831796|C,-0.5014378133,-0.7242535627,1.3036858319|H,- 1.4861306664,-0.9669055678,0.9494893271|H,-0.1460324966,-1.3774401789, 2.0813648738|C,-0.4998549483,1.463833545,0.2880714682|H,-0.1432203545, 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File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 12 15:53:53 2015.