Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2624. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 07-Dec-2015 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Tutorial\2 Chair\2b\chair_guess_t s_Ci_optfreq_HF321G SA4213TS.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; ----------------------------------------- chair_guess_ts_Ci_optfreq_HF321G SA4213TS ----------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.96376 0.84106 -0.33433 H -1.2442 1.06147 -1.34911 C -0.02382 1.66373 0.27212 H 0.41197 2.49335 -0.24893 H 0.29423 1.49175 1.28341 C -1.56549 -0.24744 0.28304 H -2.287 -0.8525 -0.2298 H -1.32445 -0.5149 1.29488 C 0.96376 -0.84106 0.33433 H 1.2442 -1.06147 1.34911 C 0.02382 -1.66373 -0.27212 H -0.41197 -2.49335 0.24893 H -0.29423 -1.49175 -1.28341 C 1.56549 0.24744 -0.28304 H 2.287 0.8525 0.2298 H 1.32445 0.5149 -1.29488 Add virtual bond connecting atoms C11 and C6 Dist= 4.16D+00. Add virtual bond connecting atoms H13 and H7 Dist= 4.43D+00. Add virtual bond connecting atoms C14 and C3 Dist= 4.16D+00. Add virtual bond connecting atoms H15 and H5 Dist= 4.43D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0756 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3885 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3885 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0722 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.074 calculate D2E/DX2 analytically ! ! R6 R(3,14) 2.2 calculate D2E/DX2 analytically ! ! R7 R(5,15) 2.343 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0722 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.074 calculate D2E/DX2 analytically ! ! R10 R(6,11) 2.2 calculate D2E/DX2 analytically ! ! R11 R(7,13) 2.343 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.0756 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.3885 calculate D2E/DX2 analytically ! ! R14 R(9,14) 1.3885 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.0722 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.074 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.0722 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.074 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 117.8473 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 117.8473 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 124.3054 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 121.4197 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 121.1212 calculate D2E/DX2 analytically ! ! A6 A(1,3,14) 89.8506 calculate D2E/DX2 analytically ! ! A7 A(4,3,5) 117.4591 calculate D2E/DX2 analytically ! ! A8 A(4,3,14) 94.6958 calculate D2E/DX2 analytically ! ! A9 A(5,3,14) 85.4451 calculate D2E/DX2 analytically ! ! A10 A(3,5,15) 82.654 calculate D2E/DX2 analytically ! ! A11 A(1,6,7) 121.4197 calculate D2E/DX2 analytically ! ! A12 A(1,6,8) 121.1212 calculate D2E/DX2 analytically ! ! A13 A(1,6,11) 94.554 calculate D2E/DX2 analytically ! ! A14 A(7,6,8) 117.4591 calculate D2E/DX2 analytically ! ! A15 A(7,6,11) 90.1229 calculate D2E/DX2 analytically ! ! A16 A(8,6,11) 85.1406 calculate D2E/DX2 analytically ! ! A17 A(6,7,13) 78.2716 calculate D2E/DX2 analytically ! ! A18 A(10,9,11) 117.8473 calculate D2E/DX2 analytically ! ! A19 A(10,9,14) 117.8473 calculate D2E/DX2 analytically ! ! A20 A(11,9,14) 124.3054 calculate D2E/DX2 analytically ! ! A21 A(6,11,9) 89.8506 calculate D2E/DX2 analytically ! ! A22 A(6,11,12) 94.6958 calculate D2E/DX2 analytically ! ! A23 A(6,11,13) 85.4451 calculate D2E/DX2 analytically ! ! A24 A(9,11,12) 121.4197 calculate D2E/DX2 analytically ! ! A25 A(9,11,13) 121.1212 calculate D2E/DX2 analytically ! ! A26 A(12,11,13) 117.4591 calculate D2E/DX2 analytically ! ! A27 A(7,13,11) 82.654 calculate D2E/DX2 analytically ! ! A28 A(3,14,9) 94.554 calculate D2E/DX2 analytically ! ! A29 A(3,14,15) 90.1229 calculate D2E/DX2 analytically ! ! A30 A(3,14,16) 85.1406 calculate D2E/DX2 analytically ! ! A31 A(9,14,15) 121.4197 calculate D2E/DX2 analytically ! ! A32 A(9,14,16) 121.1212 calculate D2E/DX2 analytically ! ! A33 A(15,14,16) 117.4591 calculate D2E/DX2 analytically ! ! A34 A(5,15,14) 78.2716 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 0.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 180.0 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,14) -95.4134 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,4) -180.0 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,5) 0.0 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,14) 84.5866 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) 0.0 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,8) 180.0 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) 92.9336 calculate D2E/DX2 analytically ! ! D10 D(3,1,6,7) 180.0 calculate D2E/DX2 analytically ! ! D11 D(3,1,6,8) 0.0 calculate D2E/DX2 analytically ! ! D12 D(3,1,6,11) -87.0664 calculate D2E/DX2 analytically ! ! D13 D(1,3,5,15) 109.5251 calculate D2E/DX2 analytically ! ! D14 D(4,3,5,15) -70.475 calculate D2E/DX2 analytically ! ! D15 D(14,3,5,15) 22.4572 calculate D2E/DX2 analytically ! ! D16 D(1,3,14,9) -55.585 calculate D2E/DX2 analytically ! ! D17 D(1,3,14,15) -177.1272 calculate D2E/DX2 analytically ! ! D18 D(1,3,14,16) 65.318 calculate D2E/DX2 analytically ! ! D19 D(4,3,14,9) -177.1084 calculate D2E/DX2 analytically ! ! D20 D(4,3,14,15) 61.3495 calculate D2E/DX2 analytically ! ! D21 D(4,3,14,16) -56.2054 calculate D2E/DX2 analytically ! ! D22 D(5,3,14,9) 65.6599 calculate D2E/DX2 analytically ! ! D23 D(5,3,14,15) -55.8823 calculate D2E/DX2 analytically ! ! D24 D(5,3,14,16) -173.4371 calculate D2E/DX2 analytically ! ! D25 D(3,5,15,14) -52.9357 calculate D2E/DX2 analytically ! ! D26 D(1,6,7,13) 72.6866 calculate D2E/DX2 analytically ! ! D27 D(8,6,7,13) -107.3134 calculate D2E/DX2 analytically ! ! D28 D(11,6,7,13) -22.7274 calculate D2E/DX2 analytically ! ! D29 D(1,6,11,9) 55.585 calculate D2E/DX2 analytically ! ! D30 D(1,6,11,12) 177.1084 calculate D2E/DX2 analytically ! ! D31 D(1,6,11,13) -65.6599 calculate D2E/DX2 analytically ! ! D32 D(7,6,11,9) 177.1272 calculate D2E/DX2 analytically ! ! D33 D(7,6,11,12) -61.3495 calculate D2E/DX2 analytically ! ! D34 D(7,6,11,13) 55.8823 calculate D2E/DX2 analytically ! ! D35 D(8,6,11,9) -65.318 calculate D2E/DX2 analytically ! ! D36 D(8,6,11,12) 56.2054 calculate D2E/DX2 analytically ! ! D37 D(8,6,11,13) 173.4371 calculate D2E/DX2 analytically ! ! D38 D(6,7,13,11) 52.9357 calculate D2E/DX2 analytically ! ! D39 D(10,9,11,6) 95.4134 calculate D2E/DX2 analytically ! ! D40 D(10,9,11,12) 0.0 calculate D2E/DX2 analytically ! ! D41 D(10,9,11,13) 180.0 calculate D2E/DX2 analytically ! ! D42 D(14,9,11,6) -84.5866 calculate D2E/DX2 analytically ! ! D43 D(14,9,11,12) 180.0 calculate D2E/DX2 analytically ! ! D44 D(14,9,11,13) 0.0 calculate D2E/DX2 analytically ! ! D45 D(10,9,14,3) -92.9336 calculate D2E/DX2 analytically ! ! D46 D(10,9,14,15) 0.0 calculate D2E/DX2 analytically ! ! D47 D(10,9,14,16) 180.0 calculate D2E/DX2 analytically ! ! D48 D(11,9,14,3) 87.0664 calculate D2E/DX2 analytically ! ! D49 D(11,9,14,15) -180.0 calculate D2E/DX2 analytically ! ! D50 D(11,9,14,16) 0.0 calculate D2E/DX2 analytically ! ! D51 D(6,11,13,7) -22.4572 calculate D2E/DX2 analytically ! ! D52 D(9,11,13,7) -109.5251 calculate D2E/DX2 analytically ! ! D53 D(12,11,13,7) 70.475 calculate D2E/DX2 analytically ! ! D54 D(3,14,15,5) 22.7274 calculate D2E/DX2 analytically ! ! D55 D(9,14,15,5) -72.6866 calculate D2E/DX2 analytically ! ! D56 D(16,14,15,5) 107.3134 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 -0.963762 0.841057 -0.334333 2 1 0 -1.244200 1.061475 -1.349114 3 6 0 -0.023822 1.663733 0.272119 4 1 0 0.411966 2.493353 -0.248925 5 1 0 0.294235 1.491752 1.283406 6 6 0 -1.565493 -0.247444 0.283042 7 1 0 -2.287000 -0.852496 -0.229801 8 1 0 -1.324454 -0.514901 1.294876 9 6 0 0.963762 -0.841057 0.334333 10 1 0 1.244200 -1.061475 1.349114 11 6 0 0.023822 -1.663733 -0.272119 12 1 0 -0.411966 -2.493353 0.248925 13 1 0 -0.294235 -1.491752 -1.283406 14 6 0 1.565493 0.247444 -0.283042 15 1 0 2.287000 0.852496 0.229801 16 1 0 1.324454 0.514901 -1.294876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075644 0.000000 3 C 1.388549 2.116704 0.000000 4 H 2.151745 2.450220 1.072226 0.000000 5 H 2.150126 3.079300 1.073983 1.834422 0.000000 6 C 1.388549 2.116704 2.455497 3.421302 2.735712 7 H 2.151745 2.450220 3.421302 4.298778 3.801062 8 H 2.150126 3.079300 2.735712 3.801062 2.578166 9 C 2.644233 3.365816 2.693170 3.429717 2.605955 10 H 3.365816 4.240223 3.192891 3.985366 2.725017 11 C 2.693170 3.192891 3.372016 4.175231 3.528437 12 H 3.429717 3.985366 4.175231 5.078775 4.177312 13 H 2.605955 2.725017 3.528437 4.177312 3.979463 14 C 2.598488 3.113444 2.200000 2.525054 2.370266 15 H 3.299368 3.873760 2.449447 2.537191 2.343041 16 H 2.502988 2.626722 2.364981 2.416799 2.943319 6 7 8 9 10 6 C 0.000000 7 H 1.072226 0.000000 8 H 1.073983 1.834422 0.000000 9 C 2.598488 3.299368 2.502988 0.000000 10 H 3.113444 3.873760 2.626722 1.075644 0.000000 11 C 2.200000 2.449447 2.364981 1.388549 2.116704 12 H 2.525054 2.537191 2.416799 2.151745 2.450220 13 H 2.370266 2.343041 2.943319 2.150126 3.079300 14 C 3.220007 4.006795 3.379762 1.388549 2.116704 15 H 4.006795 4.903030 4.005840 2.151745 2.450220 16 H 3.379762 4.005840 3.844999 2.150126 3.079300 11 12 13 14 15 11 C 0.000000 12 H 1.072226 0.000000 13 H 1.073983 1.834422 0.000000 14 C 2.455497 3.421302 2.735712 0.000000 15 H 3.421302 4.298778 3.801062 1.072226 0.000000 16 H 2.735712 3.801062 2.578166 1.073983 1.834422 16 16 H 0.000000 Stoichiometry C6H10 Framework group 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 -0.963762 0.841057 -0.334333 2 1 0 -1.244200 1.061475 -1.349114 3 6 0 -0.023822 1.663733 0.272119 4 1 0 0.411966 2.493353 -0.248925 5 1 0 0.294235 1.491752 1.283406 6 6 0 -1.565493 -0.247444 0.283042 7 1 0 -2.287000 -0.852496 -0.229801 8 1 0 -1.324454 -0.514901 1.294876 9 6 0 0.963762 -0.841057 0.334333 10 1 0 1.244200 -1.061475 1.349114 11 6 0 0.023822 -1.663733 -0.272119 12 1 0 -0.411966 -2.493353 0.248925 13 1 0 -0.294235 -1.491752 -1.283406 14 6 0 1.565493 0.247444 -0.283042 15 1 0 2.287000 0.852496 0.229801 16 1 0 1.324454 0.514901 -1.294876 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4789870 4.0079445 2.4647014 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 230.9920162522 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= 6.88D-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) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (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) = -231.575976903 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -V/T= 2.0018 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= 5.41D-02 9.70D-02. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 4.34D-15 3.70D-09 XBig12= 2.73D-03 2.35D-02. 24 vectors produced by pass 2 Test12= 4.34D-15 3.70D-09 XBig12= 5.57D-05 1.93D-03. 24 vectors produced by pass 3 Test12= 4.34D-15 3.70D-09 XBig12= 8.52D-07 1.75D-04. 24 vectors produced by pass 4 Test12= 4.34D-15 3.70D-09 XBig12= 9.99D-09 1.86D-05. 24 vectors produced by pass 5 Test12= 4.34D-15 3.70D-09 XBig12= 6.79D-11 1.68D-06. 24 vectors produced by pass 6 Test12= 4.34D-15 3.70D-09 XBig12= 4.83D-13 1.04D-07. 2 vectors produced by pass 7 Test12= 4.34D-15 3.70D-09 XBig12= 2.61D-15 8.24D-09. InvSVY: IOpt=1 It= 1 EMax= 2.22D-16 Solved reduced A of dimension 170 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) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.17411 -11.17381 -11.16768 -11.16749 -11.15524 Alpha occ. eigenvalues -- -11.15488 -1.09819 -1.02791 -0.95295 -0.87199 Alpha occ. eigenvalues -- -0.76341 -0.75399 -0.65523 -0.63913 -0.61568 Alpha occ. eigenvalues -- -0.58143 -0.54068 -0.51886 -0.50367 -0.49918 Alpha occ. eigenvalues -- -0.47976 -0.29656 -0.27848 Alpha virt. eigenvalues -- 0.13503 0.18789 0.26942 0.27804 0.28335 Alpha virt. eigenvalues -- 0.29427 0.33192 0.34567 0.36915 0.37278 Alpha virt. eigenvalues -- 0.38564 0.39168 0.42257 0.52882 0.55695 Alpha virt. eigenvalues -- 0.57703 0.60613 0.88915 0.89393 0.91812 Alpha virt. eigenvalues -- 0.93992 0.96922 1.00526 1.03491 1.05428 Alpha virt. eigenvalues -- 1.06041 1.08662 1.12380 1.15762 1.18428 Alpha virt. eigenvalues -- 1.22443 1.29220 1.31104 1.32052 1.34636 Alpha virt. eigenvalues -- 1.36008 1.37124 1.41837 1.42349 1.42931 Alpha virt. eigenvalues -- 1.48815 1.55668 1.61647 1.64112 1.72186 Alpha virt. eigenvalues -- 1.77632 1.83340 2.14162 2.16615 2.27105 Alpha virt. eigenvalues -- 2.74805 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.331844 0.404649 0.452545 -0.046629 -0.049899 0.456754 2 H 0.404649 0.454381 -0.039069 -0.001277 0.001828 -0.038308 3 C 0.452545 -0.039069 5.346057 0.391375 0.399004 -0.093530 4 H -0.046629 -0.001277 0.391375 0.454704 -0.020594 0.002349 5 H -0.049899 0.001828 0.399004 -0.020594 0.454476 0.001761 6 C 0.456754 -0.038308 -0.093530 0.002349 0.001761 5.365232 7 H -0.046610 -0.001311 0.002361 -0.000045 0.000004 0.392628 8 H -0.050568 0.001843 0.001704 0.000007 0.001355 0.401248 9 C -0.083708 0.000642 -0.045669 0.000935 -0.004299 -0.059929 10 H 0.000642 0.000003 0.000323 -0.000006 0.000579 0.000343 11 C -0.045669 0.000323 -0.011555 0.000042 0.000344 0.047029 12 H 0.000935 -0.000006 0.000042 0.000000 -0.000001 -0.004849 13 H -0.004299 0.000579 0.000344 -0.000001 0.000015 -0.014775 14 C -0.059929 0.000343 0.047029 -0.004849 -0.014775 -0.018802 15 H 0.000880 -0.000009 -0.006406 -0.000525 -0.000921 0.000142 16 H -0.006454 0.000570 -0.016016 -0.000538 0.001126 0.000595 7 8 9 10 11 12 1 C -0.046610 -0.050568 -0.083708 0.000642 -0.045669 0.000935 2 H -0.001311 0.001843 0.000642 0.000003 0.000323 -0.000006 3 C 0.002361 0.001704 -0.045669 0.000323 -0.011555 0.000042 4 H -0.000045 0.000007 0.000935 -0.000006 0.000042 0.000000 5 H 0.000004 0.001355 -0.004299 0.000579 0.000344 -0.000001 6 C 0.392628 0.401248 -0.059929 0.000343 0.047029 -0.004849 7 H 0.456184 -0.020474 0.000880 -0.000009 -0.006406 -0.000525 8 H -0.020474 0.458653 -0.006454 0.000570 -0.016016 -0.000538 9 C 0.000880 -0.006454 5.331844 0.404649 0.452545 -0.046629 10 H -0.000009 0.000570 0.404649 0.454381 -0.039069 -0.001277 11 C -0.006406 -0.016016 0.452545 -0.039069 5.346057 0.391375 12 H -0.000525 -0.000538 -0.046629 -0.001277 0.391375 0.454704 13 H -0.000921 0.001126 -0.049899 0.001828 0.399004 -0.020594 14 C 0.000142 0.000595 0.456754 -0.038308 -0.093530 0.002349 15 H 0.000000 -0.000004 -0.046610 -0.001311 0.002361 -0.000045 16 H -0.000004 0.000021 -0.050568 0.001843 0.001704 0.000007 13 14 15 16 1 C -0.004299 -0.059929 0.000880 -0.006454 2 H 0.000579 0.000343 -0.000009 0.000570 3 C 0.000344 0.047029 -0.006406 -0.016016 4 H -0.000001 -0.004849 -0.000525 -0.000538 5 H 0.000015 -0.014775 -0.000921 0.001126 6 C -0.014775 -0.018802 0.000142 0.000595 7 H -0.000921 0.000142 0.000000 -0.000004 8 H 0.001126 0.000595 -0.000004 0.000021 9 C -0.049899 0.456754 -0.046610 -0.050568 10 H 0.001828 -0.038308 -0.001311 0.001843 11 C 0.399004 -0.093530 0.002361 0.001704 12 H -0.020594 0.002349 -0.000045 0.000007 13 H 0.454476 0.001761 0.000004 0.001355 14 C 0.001761 5.365232 0.392628 0.401248 15 H 0.000004 0.392628 0.456184 -0.020474 16 H 0.001355 0.401248 -0.020474 0.458653 Mulliken charges: 1 1 C -0.254482 2 H 0.214819 3 C -0.428539 4 H 0.225051 5 H 0.229998 6 C -0.437887 7 H 0.224106 8 H 0.226933 9 C -0.254482 10 H 0.214819 11 C -0.428539 12 H 0.225051 13 H 0.229998 14 C -0.437887 15 H 0.224106 16 H 0.226933 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.039663 3 C 0.026511 6 C 0.013152 9 C -0.039663 11 C 0.026511 14 C 0.013152 APT charges: 1 1 C -0.508588 2 H 0.468967 3 C -0.828270 4 H 0.525731 5 H 0.339153 6 C -0.837137 7 H 0.505848 8 H 0.334296 9 C -0.508588 10 H 0.468967 11 C -0.828270 12 H 0.525731 13 H 0.339153 14 C -0.837137 15 H 0.505848 16 H 0.334296 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.039621 3 C 0.036614 6 C 0.003007 9 C -0.039621 11 C 0.036614 14 C 0.003007 Electronic spatial extent (au): = 571.4676 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= -42.3087 YY= -39.1940 ZZ= -36.7420 XY= 5.6112 XZ= 2.4008 YZ= -1.7873 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.8938 YY= 0.2209 ZZ= 2.6729 XY= 5.6112 XZ= 2.4008 YZ= -1.7873 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= -352.0647 YYYY= -354.4899 ZZZZ= -90.8431 XXXY= 23.7445 XXXZ= 12.9661 YYYX= 23.6800 YYYZ= -11.4342 ZZZX= 5.0534 ZZZY= -3.6786 XXYY= -120.0992 XXZZ= -71.4553 YYZZ= -74.2329 XXYZ= -1.8259 YYXZ= 3.3705 ZZXY= 2.7011 N-N= 2.309920162522D+02 E-N=-1.000166193170D+03 KE= 2.311708319634D+02 Symmetry AG KE= 1.141810855511D+02 Symmetry AU KE= 1.169897464124D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 69.167 5.938 76.358 0.255 0.341 47.840 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 -0.048363561 0.035867976 0.024520289 2 1 0.000712108 -0.000398546 -0.000604871 3 6 0.012276733 -0.038984403 -0.016049369 4 1 -0.005314372 0.004052814 0.002557171 5 1 -0.013674339 0.012175859 0.002979376 6 6 0.032747976 -0.006915527 -0.016634505 7 1 -0.007638862 0.006494184 0.003772587 8 1 -0.015625142 0.011154097 0.002817771 9 6 0.048363561 -0.035867976 -0.024520289 10 1 -0.000712108 0.000398546 0.000604871 11 6 -0.012276733 0.038984403 0.016049369 12 1 0.005314372 -0.004052814 -0.002557171 13 1 0.013674339 -0.012175859 -0.002979376 14 6 -0.032747976 0.006915527 0.016634505 15 1 0.007638862 -0.006494184 -0.003772587 16 1 0.015625142 -0.011154097 -0.002817771 ------------------------------------------------------------------- Cartesian Forces: Max 0.048363561 RMS 0.018752164 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.018468671 RMS 0.006331475 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 --- -0.05186 0.00692 0.00761 0.01243 0.01293 Eigenvalues --- 0.01526 0.01597 0.01644 0.02168 0.02612 Eigenvalues --- 0.02942 0.02988 0.03333 0.04699 0.04772 Eigenvalues --- 0.05301 0.05390 0.06018 0.06253 0.06277 Eigenvalues --- 0.06796 0.06857 0.08486 0.08944 0.13659 Eigenvalues --- 0.14756 0.14964 0.15850 0.31704 0.34502 Eigenvalues --- 0.34966 0.35693 0.37361 0.38939 0.38998 Eigenvalues --- 0.39768 0.39809 0.40379 0.40384 0.42802 Eigenvalues --- 0.48749 0.53542 Eigenvectors required to have negative eigenvalues: R10 R6 D13 D52 D10 1 -0.46552 0.46552 -0.17028 -0.17028 -0.16513 D49 D7 D46 R14 R3 1 -0.16513 -0.15001 -0.15001 -0.13628 0.13628 RFO step: Lambda0=0.000000000D+00 Lambda=-3.60085641D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.992 Iteration 1 RMS(Cart)= 0.04503442 RMS(Int)= 0.00447445 Iteration 2 RMS(Cart)= 0.00344039 RMS(Int)= 0.00199433 Iteration 3 RMS(Cart)= 0.00001380 RMS(Int)= 0.00199427 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00199427 ClnCor: largest displacement from symmetrization is 1.78D-08 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03267 0.00030 0.00000 -0.00058 -0.00058 2.03210 R2 2.62398 -0.01511 0.00000 -0.02288 -0.02288 2.60110 R3 2.62398 -0.01827 0.00000 -0.02691 -0.02691 2.59707 R4 2.02621 -0.00027 0.00000 0.00102 0.00102 2.02723 R5 2.02953 -0.00283 0.00000 -0.00895 -0.00869 2.02084 R6 4.15740 0.01416 0.00000 -0.00227 -0.00099 4.15641 R7 4.42771 0.01050 0.00000 0.13996 0.13877 4.56647 R8 2.02621 -0.00308 0.00000 -0.00356 -0.00376 2.02246 R9 2.02953 -0.00363 0.00000 -0.00643 -0.00643 2.02310 R10 4.15740 0.01416 0.00000 -0.00227 -0.00099 4.15641 R11 4.42771 0.01050 0.00000 0.13996 0.13877 4.56647 R12 2.03267 0.00030 0.00000 -0.00058 -0.00058 2.03210 R13 2.62398 -0.01511 0.00000 -0.02288 -0.02288 2.60110 R14 2.62398 -0.01827 0.00000 -0.02691 -0.02691 2.59707 R15 2.02621 -0.00027 0.00000 0.00102 0.00102 2.02723 R16 2.02953 -0.00283 0.00000 -0.00895 -0.00869 2.02084 R17 2.02621 -0.00308 0.00000 -0.00356 -0.00376 2.02246 R18 2.02953 -0.00363 0.00000 -0.00643 -0.00643 2.02310 A1 2.05682 0.00217 0.00000 0.00715 0.00653 2.06336 A2 2.05682 0.00245 0.00000 0.01704 0.01620 2.07302 A3 2.16954 -0.00463 0.00000 -0.02419 -0.03011 2.13943 A4 2.11917 -0.00247 0.00000 -0.00864 -0.01303 2.10614 A5 2.11396 0.00356 0.00000 0.01888 0.01255 2.12652 A6 1.56819 0.00856 0.00000 0.08626 0.08709 1.65528 A7 2.05005 -0.00109 0.00000 -0.01024 -0.01331 2.03674 A8 1.65275 0.00206 0.00000 0.03517 0.03498 1.68774 A9 1.49130 -0.00195 0.00000 0.03219 0.03166 1.52296 A10 1.44258 0.00324 0.00000 -0.02375 -0.02338 1.41921 A11 2.11917 -0.00261 0.00000 -0.00795 -0.01119 2.10798 A12 2.11396 0.00241 0.00000 0.00500 -0.00127 2.11269 A13 1.65028 0.00302 0.00000 0.04300 0.04431 1.69459 A14 2.05005 0.00020 0.00000 0.00295 -0.00220 2.04785 A15 1.57294 0.00188 0.00000 0.04456 0.04447 1.61741 A16 1.48598 0.00392 0.00000 0.07131 0.07120 1.55719 A17 1.36610 -0.00037 0.00000 -0.03547 -0.03509 1.33101 A18 2.05682 0.00217 0.00000 0.00715 0.00653 2.06336 A19 2.05682 0.00245 0.00000 0.01704 0.01620 2.07302 A20 2.16954 -0.00463 0.00000 -0.02419 -0.03011 2.13943 A21 1.56819 0.00856 0.00000 0.08626 0.08709 1.65528 A22 1.65275 0.00206 0.00000 0.03517 0.03498 1.68774 A23 1.49130 -0.00195 0.00000 0.03219 0.03166 1.52296 A24 2.11917 -0.00247 0.00000 -0.00864 -0.01303 2.10614 A25 2.11396 0.00356 0.00000 0.01888 0.01255 2.12652 A26 2.05005 -0.00109 0.00000 -0.01024 -0.01331 2.03674 A27 1.44258 0.00324 0.00000 -0.02375 -0.02338 1.41921 A28 1.65028 0.00302 0.00000 0.04300 0.04431 1.69459 A29 1.57294 0.00188 0.00000 0.04456 0.04447 1.61741 A30 1.48598 0.00392 0.00000 0.07131 0.07120 1.55719 A31 2.11917 -0.00261 0.00000 -0.00795 -0.01119 2.10798 A32 2.11396 0.00241 0.00000 0.00500 -0.00127 2.11269 A33 2.05005 0.00020 0.00000 0.00295 -0.00220 2.04785 A34 1.36610 -0.00037 0.00000 -0.03547 -0.03509 1.33101 D1 0.00000 0.00882 0.00000 0.11722 0.11680 0.11680 D2 3.14159 -0.00140 0.00000 -0.06532 -0.06677 3.07482 D3 -1.66528 0.00129 0.00000 0.02353 0.02381 -1.64147 D4 -3.14159 -0.00171 0.00000 -0.01603 -0.01509 3.12650 D5 0.00000 -0.01194 0.00000 -0.19858 -0.19866 -0.19866 D6 1.47632 -0.00924 0.00000 -0.10972 -0.10808 1.36824 D7 0.00000 -0.00237 0.00000 -0.07962 -0.08028 -0.08028 D8 3.14159 0.00794 0.00000 0.10785 0.10777 -3.03382 D9 1.62200 0.00142 0.00000 -0.00158 -0.00236 1.61964 D10 3.14159 0.00816 0.00000 0.05363 0.05230 -3.08929 D11 0.00000 0.01847 0.00000 0.24110 0.24036 0.24036 D12 -1.51960 0.01195 0.00000 0.13167 0.13022 -1.38937 D13 1.91157 0.00626 0.00000 0.10705 0.10918 2.02076 D14 -1.23002 -0.00357 0.00000 -0.06850 -0.06747 -1.29749 D15 0.39195 -0.00220 0.00000 -0.01166 -0.01177 0.38019 D16 -0.97014 -0.00368 0.00000 -0.01391 -0.01215 -0.98229 D17 -3.09145 -0.00139 0.00000 -0.01236 -0.01087 -3.10232 D18 1.14001 -0.00125 0.00000 -0.00811 -0.00689 1.13312 D19 -3.09112 -0.00211 0.00000 -0.01508 -0.01519 -3.10631 D20 1.07075 0.00018 0.00000 -0.01352 -0.01390 1.05685 D21 -0.98097 0.00032 0.00000 -0.00927 -0.00993 -0.99090 D22 1.14598 -0.00081 0.00000 -0.00478 -0.00359 1.14239 D23 -0.97533 0.00147 0.00000 -0.00322 -0.00231 -0.97764 D24 -3.02705 0.00162 0.00000 0.00103 0.00167 -3.02538 D25 -0.92390 0.00061 0.00000 0.02261 0.02248 -0.90142 D26 1.26862 0.00657 0.00000 0.08734 0.08778 1.35641 D27 -1.87297 -0.00337 0.00000 -0.09352 -0.09350 -1.96647 D28 -0.39667 0.00203 0.00000 0.01001 0.00977 -0.38690 D29 0.97014 0.00368 0.00000 0.01391 0.01215 0.98229 D30 3.09112 0.00211 0.00000 0.01508 0.01519 3.10631 D31 -1.14598 0.00081 0.00000 0.00478 0.00359 -1.14239 D32 3.09145 0.00139 0.00000 0.01236 0.01087 3.10232 D33 -1.07075 -0.00018 0.00000 0.01352 0.01390 -1.05685 D34 0.97533 -0.00147 0.00000 0.00322 0.00231 0.97764 D35 -1.14001 0.00125 0.00000 0.00811 0.00689 -1.13312 D36 0.98097 -0.00032 0.00000 0.00927 0.00993 0.99090 D37 3.02705 -0.00162 0.00000 -0.00103 -0.00167 3.02538 D38 0.92390 -0.00061 0.00000 -0.02261 -0.02248 0.90142 D39 1.66528 -0.00129 0.00000 -0.02353 -0.02381 1.64147 D40 0.00000 -0.00882 0.00000 -0.11722 -0.11680 -0.11680 D41 -3.14159 0.00140 0.00000 0.06532 0.06677 -3.07482 D42 -1.47632 0.00924 0.00000 0.10972 0.10808 -1.36824 D43 3.14159 0.00171 0.00000 0.01603 0.01509 -3.12650 D44 0.00000 0.01194 0.00000 0.19858 0.19866 0.19866 D45 -1.62200 -0.00142 0.00000 0.00158 0.00236 -1.61964 D46 0.00000 0.00237 0.00000 0.07962 0.08028 0.08028 D47 3.14159 -0.00794 0.00000 -0.10785 -0.10777 3.03382 D48 1.51960 -0.01195 0.00000 -0.13167 -0.13022 1.38937 D49 3.14159 -0.00816 0.00000 -0.05363 -0.05230 3.08929 D50 0.00000 -0.01847 0.00000 -0.24110 -0.24036 -0.24036 D51 -0.39195 0.00220 0.00000 0.01166 0.01177 -0.38019 D52 -1.91157 -0.00626 0.00000 -0.10705 -0.10918 -2.02076 D53 1.23002 0.00357 0.00000 0.06850 0.06747 1.29749 D54 0.39667 -0.00203 0.00000 -0.01001 -0.00977 0.38690 D55 -1.26862 -0.00657 0.00000 -0.08734 -0.08778 -1.35641 D56 1.87297 0.00337 0.00000 0.09352 0.09350 1.96647 Item Value Threshold Converged? Maximum Force 0.018469 0.000450 NO RMS Force 0.006331 0.000300 NO Maximum Displacement 0.142101 0.001800 NO RMS Displacement 0.047773 0.001200 NO Predicted change in Energy=-2.675109D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.037403 0.881749 -0.326506 2 1 0 -1.319397 1.112300 -1.338276 3 6 0 -0.040406 1.629524 0.257805 4 1 0 0.366008 2.486572 -0.243311 5 1 0 0.244214 1.490397 1.279184 6 6 0 -1.573968 -0.232881 0.272180 7 1 0 -2.314864 -0.820606 -0.228881 8 1 0 -1.396583 -0.443383 1.306763 9 6 0 1.037403 -0.881749 0.326506 10 1 0 1.319397 -1.112300 1.338276 11 6 0 0.040406 -1.629524 -0.257805 12 1 0 -0.366008 -2.486572 0.243311 13 1 0 -0.244214 -1.490397 -1.279184 14 6 0 1.573968 0.232881 -0.272180 15 1 0 2.314864 0.820606 0.228881 16 1 0 1.396583 0.443383 -1.306763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075339 0.000000 3 C 1.376441 2.109695 0.000000 4 H 2.133528 2.434782 1.072763 0.000000 5 H 2.142717 3.072285 1.069383 1.823510 0.000000 6 C 1.374309 2.113738 2.412585 3.380039 2.699912 7 H 2.130598 2.440868 3.378336 4.257312 3.763492 8 H 2.133672 3.069583 2.690069 3.754210 2.536233 9 C 2.800210 3.507455 2.733658 3.481530 2.676532 10 H 3.507455 4.367609 3.245625 4.045027 2.816654 11 C 2.733658 3.245625 3.300573 4.128979 3.483932 12 H 3.481530 4.045027 4.128979 5.050228 4.154718 13 H 2.676532 2.816654 3.483932 4.154718 3.958401 14 C 2.691327 3.206477 2.199477 2.557171 2.399234 15 H 3.398513 3.968490 2.490478 2.606999 2.416474 16 H 2.660331 2.797319 2.433052 2.523417 3.018496 6 7 8 9 10 6 C 0.000000 7 H 1.070238 0.000000 8 H 1.070579 1.828589 0.000000 9 C 2.691327 3.398513 2.660331 0.000000 10 H 3.206477 3.968490 2.797319 1.075339 0.000000 11 C 2.199477 2.490478 2.433052 1.376441 2.109695 12 H 2.557171 2.606999 2.523417 2.133528 2.434782 13 H 2.399234 2.416474 3.018496 2.142717 3.072285 14 C 3.228430 4.029233 3.431409 1.374309 2.113738 15 H 4.029233 4.933305 4.066244 2.130598 2.440868 16 H 3.431409 4.066244 3.926659 2.133672 3.069583 11 12 13 14 15 11 C 0.000000 12 H 1.072763 0.000000 13 H 1.069383 1.823510 0.000000 14 C 2.412585 3.380039 2.699912 0.000000 15 H 3.378336 4.257312 3.763492 1.070238 0.000000 16 H 2.690069 3.754210 2.536233 1.070579 1.828589 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.037403 0.881749 -0.326506 2 1 0 -1.319397 1.112300 -1.338276 3 6 0 -0.040406 1.629524 0.257805 4 1 0 0.366008 2.486572 -0.243311 5 1 0 0.244214 1.490397 1.279184 6 6 0 -1.573968 -0.232881 0.272180 7 1 0 -2.314864 -0.820606 -0.228881 8 1 0 -1.396583 -0.443383 1.306763 9 6 0 1.037403 -0.881749 0.326506 10 1 0 1.319397 -1.112300 1.338276 11 6 0 0.040406 -1.629524 -0.257805 12 1 0 -0.366008 -2.486572 0.243311 13 1 0 -0.244214 -1.490397 -1.279184 14 6 0 1.573968 0.232881 -0.272180 15 1 0 2.314864 0.820606 0.228881 16 1 0 1.396583 0.443383 -1.306763 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5590262 3.8583915 2.4198550 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 230.3340820571 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= 7.18D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Tutorial\2 Chair\2b\chair_guess_ts_Ci_optfreq_HF321G SA4213TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000267 -0.000531 -0.001070 Ang= -0.14 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602686828 A.U. after 12 cycles NFock= 12 Conv=0.16D-08 -V/T= 2.0015 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 -0.022396842 0.019541246 0.012092689 2 1 0.000246152 -0.000635150 -0.000333681 3 6 0.017177760 -0.018637473 -0.012600775 4 1 -0.002387934 0.002767070 0.002282669 5 1 -0.009559117 0.007421900 0.004447750 6 6 0.018813290 -0.015307862 -0.009891492 7 1 -0.007313530 0.002975853 0.003218033 8 1 -0.008742527 0.005385097 0.002370510 9 6 0.022396842 -0.019541246 -0.012092689 10 1 -0.000246152 0.000635150 0.000333681 11 6 -0.017177760 0.018637473 0.012600775 12 1 0.002387934 -0.002767070 -0.002282669 13 1 0.009559117 -0.007421900 -0.004447750 14 6 -0.018813290 0.015307862 0.009891492 15 1 0.007313530 -0.002975853 -0.003218033 16 1 0.008742527 -0.005385097 -0.002370510 ------------------------------------------------------------------- Cartesian Forces: Max 0.022396842 RMS 0.010966184 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008957197 RMS 0.002485028 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 --- -0.05176 0.00692 0.00981 0.01242 0.01402 Eigenvalues --- 0.01472 0.01596 0.01645 0.02160 0.02597 Eigenvalues --- 0.02934 0.02981 0.03325 0.04671 0.04760 Eigenvalues --- 0.05280 0.05373 0.05984 0.06204 0.06235 Eigenvalues --- 0.06750 0.06817 0.08461 0.08586 0.13613 Eigenvalues --- 0.14610 0.14810 0.15752 0.31664 0.34477 Eigenvalues --- 0.34957 0.35669 0.37338 0.38933 0.38998 Eigenvalues --- 0.39767 0.39808 0.40378 0.40382 0.42744 Eigenvalues --- 0.48744 0.53662 Eigenvectors required to have negative eigenvalues: R10 R6 D52 D13 D49 1 -0.46810 0.46810 -0.16992 -0.16992 -0.16307 D10 D7 D46 R14 R3 1 -0.16307 -0.14666 -0.14666 -0.13579 0.13579 RFO step: Lambda0=0.000000000D+00 Lambda=-1.69105244D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.822 Iteration 1 RMS(Cart)= 0.02491528 RMS(Int)= 0.00186514 Iteration 2 RMS(Cart)= 0.00128965 RMS(Int)= 0.00146543 Iteration 3 RMS(Cart)= 0.00000087 RMS(Int)= 0.00146543 ClnCor: largest displacement from symmetrization is 6.87D-09 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03210 0.00011 0.00000 -0.00028 -0.00028 2.03181 R2 2.60110 0.00055 0.00000 0.00545 0.00545 2.60655 R3 2.59707 0.00100 0.00000 0.00851 0.00851 2.60558 R4 2.02723 0.00024 0.00000 0.00103 0.00103 2.02826 R5 2.02084 0.00002 0.00000 0.00055 0.00072 2.02156 R6 4.15641 0.00165 0.00000 -0.09611 -0.09613 4.06028 R7 4.56647 0.00551 0.00000 0.11994 0.11984 4.68631 R8 2.02246 0.00018 0.00000 0.00219 0.00229 2.02474 R9 2.02310 -0.00022 0.00000 0.00104 0.00104 2.02415 R10 4.15641 0.00165 0.00000 -0.09611 -0.09613 4.06028 R11 4.56647 0.00551 0.00000 0.11994 0.11984 4.68631 R12 2.03210 0.00011 0.00000 -0.00028 -0.00028 2.03181 R13 2.60110 0.00055 0.00000 0.00545 0.00545 2.60655 R14 2.59707 0.00100 0.00000 0.00851 0.00851 2.60558 R15 2.02723 0.00024 0.00000 0.00103 0.00103 2.02826 R16 2.02084 0.00002 0.00000 0.00055 0.00072 2.02156 R17 2.02246 0.00018 0.00000 0.00219 0.00229 2.02474 R18 2.02310 -0.00022 0.00000 0.00104 0.00104 2.02415 A1 2.06336 0.00024 0.00000 0.00292 0.00258 2.06593 A2 2.07302 -0.00009 0.00000 0.00083 0.00062 2.07364 A3 2.13943 -0.00070 0.00000 -0.01426 -0.01752 2.12191 A4 2.10614 -0.00007 0.00000 -0.00255 -0.00571 2.10043 A5 2.12652 -0.00005 0.00000 -0.01309 -0.01843 2.10809 A6 1.65528 0.00349 0.00000 0.05811 0.05876 1.71404 A7 2.03674 -0.00087 0.00000 -0.00959 -0.01276 2.02398 A8 1.68774 0.00123 0.00000 0.02816 0.02784 1.71558 A9 1.52296 0.00072 0.00000 0.05390 0.05460 1.57756 A10 1.41921 -0.00037 0.00000 -0.05145 -0.05169 1.36752 A11 2.10798 -0.00037 0.00000 -0.00597 -0.00896 2.09902 A12 2.11269 -0.00011 0.00000 -0.00914 -0.01349 2.09921 A13 1.69459 0.00158 0.00000 0.03280 0.03327 1.72785 A14 2.04785 -0.00054 0.00000 -0.01119 -0.01575 2.03210 A15 1.61741 0.00152 0.00000 0.05313 0.05315 1.67056 A16 1.55719 0.00246 0.00000 0.05761 0.05801 1.61519 A17 1.33101 -0.00111 0.00000 -0.04783 -0.04752 1.28349 A18 2.06336 0.00024 0.00000 0.00292 0.00258 2.06593 A19 2.07302 -0.00009 0.00000 0.00083 0.00062 2.07364 A20 2.13943 -0.00070 0.00000 -0.01426 -0.01752 2.12191 A21 1.65528 0.00349 0.00000 0.05811 0.05876 1.71404 A22 1.68774 0.00123 0.00000 0.02816 0.02784 1.71558 A23 1.52296 0.00072 0.00000 0.05390 0.05460 1.57756 A24 2.10614 -0.00007 0.00000 -0.00255 -0.00571 2.10043 A25 2.12652 -0.00005 0.00000 -0.01309 -0.01843 2.10809 A26 2.03674 -0.00087 0.00000 -0.00959 -0.01276 2.02398 A27 1.41921 -0.00037 0.00000 -0.05145 -0.05169 1.36752 A28 1.69459 0.00158 0.00000 0.03280 0.03327 1.72785 A29 1.61741 0.00152 0.00000 0.05313 0.05315 1.67056 A30 1.55719 0.00246 0.00000 0.05761 0.05801 1.61519 A31 2.10798 -0.00037 0.00000 -0.00597 -0.00896 2.09902 A32 2.11269 -0.00011 0.00000 -0.00914 -0.01349 2.09921 A33 2.04785 -0.00054 0.00000 -0.01119 -0.01575 2.03210 A34 1.33101 -0.00111 0.00000 -0.04783 -0.04752 1.28349 D1 0.11680 0.00441 0.00000 0.08679 0.08669 0.20349 D2 3.07482 -0.00220 0.00000 -0.08053 -0.07990 2.99492 D3 -1.64147 0.00081 0.00000 0.01806 0.01802 -1.62345 D4 3.12650 -0.00049 0.00000 -0.00667 -0.00646 3.12004 D5 -0.19866 -0.00710 0.00000 -0.17398 -0.17305 -0.37171 D6 1.36824 -0.00409 0.00000 -0.07539 -0.07514 1.29310 D7 -0.08028 -0.00248 0.00000 -0.08662 -0.08618 -0.16646 D8 -3.03382 0.00406 0.00000 0.08161 0.08147 -2.95235 D9 1.61964 0.00022 0.00000 -0.00482 -0.00458 1.61505 D10 -3.08929 0.00242 0.00000 0.00719 0.00724 -3.08205 D11 0.24036 0.00896 0.00000 0.17541 0.17489 0.41524 D12 -1.38937 0.00512 0.00000 0.08898 0.08884 -1.30054 D13 2.02076 0.00405 0.00000 0.09760 0.09699 2.11775 D14 -1.29749 -0.00223 0.00000 -0.06268 -0.06191 -1.35939 D15 0.38019 -0.00050 0.00000 -0.00423 -0.00427 0.37592 D16 -0.98229 0.00029 0.00000 0.00343 0.00406 -0.97824 D17 -3.10232 0.00019 0.00000 -0.00406 -0.00376 -3.10608 D18 1.13312 0.00061 0.00000 0.00405 0.00393 1.13705 D19 -3.10631 -0.00051 0.00000 -0.00988 -0.00945 -3.11576 D20 1.05685 -0.00061 0.00000 -0.01737 -0.01726 1.03958 D21 -0.99090 -0.00020 0.00000 -0.00925 -0.00958 -1.00048 D22 1.14239 0.00028 0.00000 -0.00616 -0.00521 1.13718 D23 -0.97764 0.00018 0.00000 -0.01365 -0.01302 -0.99066 D24 -3.02538 0.00060 0.00000 -0.00554 -0.00534 -3.03072 D25 -0.90142 0.00081 0.00000 0.02594 0.02624 -0.87518 D26 1.35641 0.00314 0.00000 0.07118 0.07147 1.42788 D27 -1.96647 -0.00312 0.00000 -0.09080 -0.08976 -2.05623 D28 -0.38690 0.00041 0.00000 0.00102 0.00120 -0.38570 D29 0.98229 -0.00029 0.00000 -0.00343 -0.00406 0.97824 D30 3.10631 0.00051 0.00000 0.00988 0.00945 3.11576 D31 -1.14239 -0.00028 0.00000 0.00616 0.00521 -1.13718 D32 3.10232 -0.00019 0.00000 0.00406 0.00376 3.10608 D33 -1.05685 0.00061 0.00000 0.01737 0.01726 -1.03958 D34 0.97764 -0.00018 0.00000 0.01365 0.01302 0.99066 D35 -1.13312 -0.00061 0.00000 -0.00405 -0.00393 -1.13705 D36 0.99090 0.00020 0.00000 0.00925 0.00958 1.00048 D37 3.02538 -0.00060 0.00000 0.00554 0.00534 3.03072 D38 0.90142 -0.00081 0.00000 -0.02594 -0.02624 0.87518 D39 1.64147 -0.00081 0.00000 -0.01806 -0.01802 1.62345 D40 -0.11680 -0.00441 0.00000 -0.08679 -0.08669 -0.20349 D41 -3.07482 0.00220 0.00000 0.08053 0.07990 -2.99492 D42 -1.36824 0.00409 0.00000 0.07539 0.07514 -1.29310 D43 -3.12650 0.00049 0.00000 0.00667 0.00646 -3.12004 D44 0.19866 0.00710 0.00000 0.17398 0.17305 0.37171 D45 -1.61964 -0.00022 0.00000 0.00482 0.00458 -1.61505 D46 0.08028 0.00248 0.00000 0.08662 0.08618 0.16646 D47 3.03382 -0.00406 0.00000 -0.08161 -0.08147 2.95235 D48 1.38937 -0.00512 0.00000 -0.08898 -0.08884 1.30054 D49 3.08929 -0.00242 0.00000 -0.00719 -0.00724 3.08205 D50 -0.24036 -0.00896 0.00000 -0.17541 -0.17489 -0.41524 D51 -0.38019 0.00050 0.00000 0.00423 0.00427 -0.37592 D52 -2.02076 -0.00405 0.00000 -0.09760 -0.09699 -2.11775 D53 1.29749 0.00223 0.00000 0.06268 0.06191 1.35939 D54 0.38690 -0.00041 0.00000 -0.00102 -0.00120 0.38570 D55 -1.35641 -0.00314 0.00000 -0.07118 -0.07147 -1.42788 D56 1.96647 0.00312 0.00000 0.09080 0.08976 2.05623 Item Value Threshold Converged? Maximum Force 0.008957 0.000450 NO RMS Force 0.002485 0.000300 NO Maximum Displacement 0.081148 0.001800 NO RMS Displacement 0.025231 0.001200 NO Predicted change in Energy=-1.116413D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.068873 0.897248 -0.320604 2 1 0 -1.356532 1.131077 -1.329864 3 6 0 -0.025151 1.601050 0.243176 4 1 0 0.359217 2.479739 -0.238653 5 1 0 0.207408 1.496932 1.282151 6 6 0 -1.565759 -0.248682 0.263407 7 1 0 -2.340311 -0.809107 -0.220324 8 1 0 -1.439525 -0.418014 1.313509 9 6 0 1.068873 -0.897248 0.320604 10 1 0 1.356532 -1.131077 1.329864 11 6 0 0.025151 -1.601050 -0.243176 12 1 0 -0.359217 -2.479739 0.238653 13 1 0 -0.207408 -1.496932 -1.282151 14 6 0 1.565759 0.248682 -0.263407 15 1 0 2.340311 0.809107 0.220324 16 1 0 1.439525 0.418014 -1.313509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075189 0.000000 3 C 1.379326 2.113743 0.000000 4 H 2.133175 2.439964 1.073309 0.000000 5 H 2.134792 3.066330 1.069762 1.817086 0.000000 6 C 1.378812 2.118024 2.407362 3.376667 2.688704 7 H 2.130318 2.441969 3.373967 4.254914 3.750482 8 H 2.130170 3.064963 2.687505 3.747219 2.525943 9 C 2.863795 3.566614 2.728439 3.495772 2.720073 10 H 3.566614 4.421789 3.248763 4.061143 2.868658 11 C 2.728439 3.248763 3.239215 4.094443 3.457938 12 H 3.495772 4.061143 4.094443 5.033924 4.150165 13 H 2.720073 2.868658 3.457938 4.150165 3.963703 14 C 2.713890 3.233534 2.148609 2.536528 2.406657 15 H 3.452956 4.021616 2.494615 2.631806 2.479890 16 H 2.739998 2.885595 2.442974 2.563804 3.069142 6 7 8 9 10 6 C 0.000000 7 H 1.071448 0.000000 8 H 1.071132 1.821267 0.000000 9 C 2.713890 3.452956 2.739998 0.000000 10 H 3.233534 4.021616 2.885595 1.075189 0.000000 11 C 2.148609 2.494615 2.442974 1.379326 2.113743 12 H 2.536528 2.631806 2.563804 2.133175 2.439964 13 H 2.406657 2.479890 3.069142 2.134792 3.066330 14 C 3.214237 4.046994 3.458740 1.378812 2.118024 15 H 4.046994 4.972022 4.121655 2.130318 2.441969 16 H 3.458740 4.121655 3.986113 2.130170 3.064963 11 12 13 14 15 11 C 0.000000 12 H 1.073309 0.000000 13 H 1.069762 1.817086 0.000000 14 C 2.407362 3.376667 2.688704 0.000000 15 H 3.373967 4.254914 3.750482 1.071448 0.000000 16 H 2.687505 3.747219 2.525943 1.071132 1.821267 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.068873 0.897248 -0.320604 2 1 0 -1.356532 1.131077 -1.329864 3 6 0 -0.025151 1.601050 0.243176 4 1 0 0.359217 2.479739 -0.238653 5 1 0 0.207408 1.496932 1.282151 6 6 0 -1.565759 -0.248682 0.263407 7 1 0 -2.340311 -0.809107 -0.220324 8 1 0 -1.439525 -0.418014 1.313509 9 6 0 1.068873 -0.897248 0.320604 10 1 0 1.356532 -1.131077 1.329864 11 6 0 0.025151 -1.601050 -0.243176 12 1 0 -0.359217 -2.479739 0.238653 13 1 0 -0.207408 -1.496932 -1.282151 14 6 0 1.565759 0.248682 -0.263407 15 1 0 2.340311 0.809107 0.220324 16 1 0 1.439525 0.418014 -1.313509 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5816759 3.8589088 2.4176318 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 230.2901993117 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= 7.30D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Tutorial\2 Chair\2b\chair_guess_ts_Ci_optfreq_HF321G SA4213TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000010 -0.000541 -0.000593 Ang= 0.09 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.613605047 A.U. after 10 cycles NFock= 10 Conv=0.45D-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 -0.010125008 0.009087895 0.007227816 2 1 0.000190491 -0.000577330 -0.000368653 3 6 0.011281641 -0.011078401 -0.007804387 4 1 -0.001104014 0.001720774 0.001321532 5 1 -0.005416198 0.004740413 0.003119475 6 6 0.011957339 -0.009637949 -0.006419398 7 1 -0.004889351 0.001549143 0.002156907 8 1 -0.004549903 0.002210633 0.001243482 9 6 0.010125008 -0.009087895 -0.007227816 10 1 -0.000190491 0.000577330 0.000368653 11 6 -0.011281641 0.011078401 0.007804387 12 1 0.001104014 -0.001720774 -0.001321532 13 1 0.005416198 -0.004740413 -0.003119475 14 6 -0.011957339 0.009637949 0.006419398 15 1 0.004889351 -0.001549143 -0.002156907 16 1 0.004549903 -0.002210633 -0.001243482 ------------------------------------------------------------------- Cartesian Forces: Max 0.011957339 RMS 0.006296166 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004032222 RMS 0.001322397 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 --- -0.05150 0.00691 0.01111 0.01239 0.01368 Eigenvalues --- 0.01460 0.01594 0.01642 0.02141 0.02564 Eigenvalues --- 0.02918 0.02964 0.03304 0.04641 0.04728 Eigenvalues --- 0.05224 0.05327 0.05897 0.06102 0.06146 Eigenvalues --- 0.06615 0.06723 0.08404 0.08603 0.13535 Eigenvalues --- 0.14317 0.14516 0.15554 0.31588 0.34428 Eigenvalues --- 0.34940 0.35595 0.37234 0.38915 0.38996 Eigenvalues --- 0.39765 0.39808 0.40380 0.40380 0.42641 Eigenvalues --- 0.48728 0.53721 Eigenvectors required to have negative eigenvalues: R6 R10 D13 D52 D49 1 0.47201 -0.47201 -0.16631 -0.16631 -0.16041 D10 D46 D7 R14 R3 1 -0.16041 -0.14295 -0.14295 -0.13520 0.13520 RFO step: Lambda0=0.000000000D+00 Lambda=-7.85653008D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.870 Iteration 1 RMS(Cart)= 0.01852591 RMS(Int)= 0.00149421 Iteration 2 RMS(Cart)= 0.00100717 RMS(Int)= 0.00115387 Iteration 3 RMS(Cart)= 0.00000050 RMS(Int)= 0.00115387 ClnCor: largest displacement from symmetrization is 3.97D-10 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03181 0.00017 0.00000 0.00057 0.00057 2.03239 R2 2.60655 0.00129 0.00000 0.00740 0.00740 2.61395 R3 2.60558 0.00130 0.00000 0.00895 0.00895 2.61453 R4 2.02826 0.00042 0.00000 0.00201 0.00201 2.03027 R5 2.02156 0.00064 0.00000 0.00419 0.00443 2.02599 R6 4.06028 -0.00186 0.00000 -0.12610 -0.12635 3.93393 R7 4.68631 0.00271 0.00000 0.09810 0.09820 4.78451 R8 2.02474 0.00078 0.00000 0.00430 0.00431 2.02905 R9 2.02415 0.00033 0.00000 0.00265 0.00265 2.02680 R10 4.06028 -0.00186 0.00000 -0.12610 -0.12635 3.93393 R11 4.68631 0.00271 0.00000 0.09810 0.09820 4.78451 R12 2.03181 0.00017 0.00000 0.00057 0.00057 2.03239 R13 2.60655 0.00129 0.00000 0.00740 0.00740 2.61395 R14 2.60558 0.00130 0.00000 0.00895 0.00895 2.61453 R15 2.02826 0.00042 0.00000 0.00201 0.00201 2.03027 R16 2.02156 0.00064 0.00000 0.00419 0.00443 2.02599 R17 2.02474 0.00078 0.00000 0.00430 0.00431 2.02905 R18 2.02415 0.00033 0.00000 0.00265 0.00265 2.02680 A1 2.06593 -0.00001 0.00000 0.00071 0.00031 2.06624 A2 2.07364 -0.00055 0.00000 -0.00601 -0.00612 2.06752 A3 2.12191 0.00013 0.00000 -0.00946 -0.01155 2.11036 A4 2.10043 0.00023 0.00000 -0.00584 -0.00826 2.09217 A5 2.10809 -0.00058 0.00000 -0.02066 -0.02477 2.08331 A6 1.71404 0.00130 0.00000 0.04283 0.04320 1.75724 A7 2.02398 -0.00074 0.00000 -0.01693 -0.01983 2.00415 A8 1.71558 0.00066 0.00000 0.02362 0.02367 1.73925 A9 1.57756 0.00120 0.00000 0.06111 0.06188 1.63944 A10 1.36752 -0.00107 0.00000 -0.05604 -0.05629 1.31122 A11 2.09902 0.00004 0.00000 -0.00996 -0.01233 2.08668 A12 2.09921 -0.00039 0.00000 -0.00957 -0.01257 2.08663 A13 1.72785 0.00073 0.00000 0.02624 0.02641 1.75426 A14 2.03210 -0.00071 0.00000 -0.02319 -0.02647 2.00563 A15 1.67056 0.00103 0.00000 0.05272 0.05288 1.72344 A16 1.61519 0.00131 0.00000 0.04481 0.04532 1.66051 A17 1.28349 -0.00089 0.00000 -0.04505 -0.04505 1.23844 A18 2.06593 -0.00001 0.00000 0.00071 0.00031 2.06624 A19 2.07364 -0.00055 0.00000 -0.00601 -0.00612 2.06752 A20 2.12191 0.00013 0.00000 -0.00946 -0.01155 2.11036 A21 1.71404 0.00130 0.00000 0.04283 0.04320 1.75724 A22 1.71558 0.00066 0.00000 0.02362 0.02367 1.73925 A23 1.57756 0.00120 0.00000 0.06111 0.06188 1.63944 A24 2.10043 0.00023 0.00000 -0.00584 -0.00826 2.09217 A25 2.10809 -0.00058 0.00000 -0.02066 -0.02477 2.08331 A26 2.02398 -0.00074 0.00000 -0.01693 -0.01983 2.00415 A27 1.36752 -0.00107 0.00000 -0.05604 -0.05629 1.31122 A28 1.72785 0.00073 0.00000 0.02624 0.02641 1.75426 A29 1.67056 0.00103 0.00000 0.05272 0.05288 1.72344 A30 1.61519 0.00131 0.00000 0.04481 0.04532 1.66051 A31 2.09902 0.00004 0.00000 -0.00996 -0.01233 2.08668 A32 2.09921 -0.00039 0.00000 -0.00957 -0.01257 2.08663 A33 2.03210 -0.00071 0.00000 -0.02319 -0.02647 2.00563 A34 1.28349 -0.00089 0.00000 -0.04505 -0.04505 1.23844 D1 0.20349 0.00216 0.00000 0.07221 0.07209 0.27558 D2 2.99492 -0.00164 0.00000 -0.07609 -0.07513 2.91979 D3 -1.62345 0.00046 0.00000 0.01816 0.01818 -1.60527 D4 3.12004 -0.00011 0.00000 -0.00396 -0.00402 3.11602 D5 -0.37171 -0.00391 0.00000 -0.15226 -0.15124 -0.52295 D6 1.29310 -0.00181 0.00000 -0.05801 -0.05793 1.23517 D7 -0.16646 -0.00179 0.00000 -0.08524 -0.08462 -0.25108 D8 -2.95235 0.00182 0.00000 0.05810 0.05816 -2.89419 D9 1.61505 -0.00009 0.00000 -0.00867 -0.00840 1.60665 D10 -3.08205 0.00043 0.00000 -0.00958 -0.00926 -3.09131 D11 0.41524 0.00403 0.00000 0.13376 0.13353 0.54877 D12 -1.30054 0.00213 0.00000 0.06699 0.06696 -1.23357 D13 2.11775 0.00216 0.00000 0.08119 0.08004 2.19779 D14 -1.35939 -0.00130 0.00000 -0.05874 -0.05776 -1.41715 D15 0.37592 -0.00003 0.00000 -0.00364 -0.00355 0.37237 D16 -0.97824 0.00071 0.00000 0.00975 0.00999 -0.96824 D17 -3.10608 0.00026 0.00000 0.00126 0.00114 -3.10494 D18 1.13705 0.00070 0.00000 0.01334 0.01282 1.14987 D19 -3.11576 -0.00005 0.00000 -0.00171 -0.00112 -3.11688 D20 1.03958 -0.00050 0.00000 -0.01021 -0.00997 1.02961 D21 -1.00048 -0.00005 0.00000 0.00188 0.00171 -0.99876 D22 1.13718 0.00046 0.00000 0.00343 0.00424 1.14142 D23 -0.99066 0.00001 0.00000 -0.00507 -0.00461 -0.99527 D24 -3.03072 0.00045 0.00000 0.00702 0.00707 -3.02365 D25 -0.87518 0.00080 0.00000 0.03533 0.03546 -0.83972 D26 1.42788 0.00152 0.00000 0.06267 0.06273 1.49061 D27 -2.05623 -0.00189 0.00000 -0.07279 -0.07113 -2.12736 D28 -0.38570 0.00000 0.00000 0.00107 0.00140 -0.38430 D29 0.97824 -0.00071 0.00000 -0.00975 -0.00999 0.96824 D30 3.11576 0.00005 0.00000 0.00171 0.00112 3.11688 D31 -1.13718 -0.00046 0.00000 -0.00343 -0.00424 -1.14142 D32 3.10608 -0.00026 0.00000 -0.00126 -0.00114 3.10494 D33 -1.03958 0.00050 0.00000 0.01021 0.00997 -1.02961 D34 0.99066 -0.00001 0.00000 0.00507 0.00461 0.99527 D35 -1.13705 -0.00070 0.00000 -0.01334 -0.01282 -1.14987 D36 1.00048 0.00005 0.00000 -0.00188 -0.00171 0.99876 D37 3.03072 -0.00045 0.00000 -0.00702 -0.00707 3.02365 D38 0.87518 -0.00080 0.00000 -0.03533 -0.03546 0.83972 D39 1.62345 -0.00046 0.00000 -0.01816 -0.01818 1.60527 D40 -0.20349 -0.00216 0.00000 -0.07221 -0.07209 -0.27558 D41 -2.99492 0.00164 0.00000 0.07609 0.07513 -2.91979 D42 -1.29310 0.00181 0.00000 0.05801 0.05793 -1.23517 D43 -3.12004 0.00011 0.00000 0.00396 0.00402 -3.11602 D44 0.37171 0.00391 0.00000 0.15226 0.15124 0.52295 D45 -1.61505 0.00009 0.00000 0.00867 0.00840 -1.60665 D46 0.16646 0.00179 0.00000 0.08524 0.08462 0.25108 D47 2.95235 -0.00182 0.00000 -0.05810 -0.05816 2.89419 D48 1.30054 -0.00213 0.00000 -0.06699 -0.06696 1.23357 D49 3.08205 -0.00043 0.00000 0.00958 0.00926 3.09131 D50 -0.41524 -0.00403 0.00000 -0.13376 -0.13353 -0.54877 D51 -0.37592 0.00003 0.00000 0.00364 0.00355 -0.37237 D52 -2.11775 -0.00216 0.00000 -0.08119 -0.08004 -2.19779 D53 1.35939 0.00130 0.00000 0.05874 0.05776 1.41715 D54 0.38570 0.00000 0.00000 -0.00107 -0.00140 0.38430 D55 -1.42788 -0.00152 0.00000 -0.06267 -0.06273 -1.49061 D56 2.05623 0.00189 0.00000 0.07279 0.07113 2.12736 Item Value Threshold Converged? Maximum Force 0.004032 0.000450 NO RMS Force 0.001322 0.000300 NO Maximum Displacement 0.053121 0.001800 NO RMS Displacement 0.018676 0.001200 NO Predicted change in Energy=-4.939167D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.081030 0.901216 -0.312249 2 1 0 -1.372832 1.134024 -1.320879 3 6 0 -0.001024 1.572940 0.231563 4 1 0 0.362809 2.468899 -0.236585 5 1 0 0.179688 1.510935 1.286511 6 6 0 -1.548390 -0.270727 0.255497 7 1 0 -2.358411 -0.799026 -0.211036 8 1 0 -1.465661 -0.414978 1.315064 9 6 0 1.081030 -0.901216 0.312249 10 1 0 1.372832 -1.134024 1.320879 11 6 0 0.001024 -1.572940 -0.231563 12 1 0 -0.362809 -2.468899 0.236585 13 1 0 -0.179688 -1.510935 -1.286511 14 6 0 1.548390 0.270727 -0.255497 15 1 0 2.358411 0.799026 0.211036 16 1 0 1.465661 0.414978 -1.315064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075492 0.000000 3 C 1.383242 2.117683 0.000000 4 H 2.132610 2.443365 1.074374 0.000000 5 H 2.125371 3.057918 1.072108 1.808604 0.000000 6 C 1.383550 2.118751 2.407077 3.376444 2.687669 7 H 2.129031 2.437170 3.373336 4.252650 3.744398 8 H 2.128016 3.058793 2.696470 3.750688 2.533206 9 C 2.883272 3.582003 2.701628 3.489231 2.753194 10 H 3.582003 4.434140 3.225173 4.053010 2.901824 11 C 2.701628 3.225173 3.179788 4.058001 3.441912 12 H 3.489231 4.053010 4.058001 5.013209 4.151594 13 H 2.753194 2.901824 3.441912 4.151594 3.985135 14 C 2.704549 3.227050 2.081746 2.497583 2.406086 15 H 3.480521 4.047365 2.483203 2.640316 2.531856 16 H 2.779874 2.928157 2.425715 2.568656 3.102103 6 7 8 9 10 6 C 0.000000 7 H 1.073727 0.000000 8 H 1.072536 1.809275 0.000000 9 C 2.704549 3.480521 2.779874 0.000000 10 H 3.227050 4.047365 2.928157 1.075492 0.000000 11 C 2.081746 2.483203 2.425715 1.383242 2.117683 12 H 2.497583 2.640316 2.568656 2.132610 2.443365 13 H 2.406086 2.531856 3.102103 2.125371 3.057918 14 C 3.185016 4.050857 3.467183 1.383550 2.118751 15 H 4.050857 4.998033 4.161275 2.129031 2.437170 16 H 3.467183 4.161275 4.024804 2.128016 3.058793 11 12 13 14 15 11 C 0.000000 12 H 1.074374 0.000000 13 H 1.072108 1.808604 0.000000 14 C 2.407077 3.376444 2.687669 0.000000 15 H 3.373336 4.252650 3.744398 1.073727 0.000000 16 H 2.696470 3.750688 2.533206 1.072536 1.809275 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.081030 0.901216 -0.312249 2 1 0 -1.372832 1.134024 -1.320879 3 6 0 -0.001024 1.572940 0.231563 4 1 0 0.362809 2.468899 -0.236585 5 1 0 0.179688 1.510935 1.286511 6 6 0 -1.548390 -0.270727 0.255497 7 1 0 -2.358411 -0.799026 -0.211036 8 1 0 -1.465661 -0.414978 1.315064 9 6 0 1.081030 -0.901216 0.312249 10 1 0 1.372832 -1.134024 1.320879 11 6 0 0.001024 -1.572940 -0.231563 12 1 0 -0.362809 -2.468899 0.236585 13 1 0 -0.179688 -1.510935 -1.286511 14 6 0 1.548390 0.270727 -0.255497 15 1 0 2.358411 0.799026 0.211036 16 1 0 1.465661 0.414978 -1.315064 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5965498 3.9323817 2.4413213 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 230.9619603556 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= 7.60D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Tutorial\2 Chair\2b\chair_guess_ts_Ci_optfreq_HF321G SA4213TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000296 -0.000689 -0.000303 Ang= -0.09 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.618379769 A.U. after 10 cycles NFock= 10 Conv=0.40D-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 -0.003483174 0.003202461 0.001623774 2 1 0.000228526 -0.000284938 -0.000280104 3 6 0.005506934 -0.004100123 -0.002000155 4 1 -0.000370964 0.000753732 0.000247674 5 1 -0.001530602 0.002127035 0.001240616 6 6 0.004906797 -0.004771563 -0.002614471 7 1 -0.002014122 0.000394201 0.000770242 8 1 -0.001192565 0.000490003 0.000604282 9 6 0.003483174 -0.003202461 -0.001623774 10 1 -0.000228526 0.000284938 0.000280104 11 6 -0.005506934 0.004100123 0.002000155 12 1 0.000370964 -0.000753732 -0.000247674 13 1 0.001530602 -0.002127035 -0.001240616 14 6 -0.004906797 0.004771563 0.002614471 15 1 0.002014122 -0.000394201 -0.000770242 16 1 0.001192565 -0.000490003 -0.000604282 ------------------------------------------------------------------- Cartesian Forces: Max 0.005506934 RMS 0.002466954 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001916893 RMS 0.000629705 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 --- -0.05113 0.00691 0.01139 0.01235 0.01409 Eigenvalues --- 0.01457 0.01591 0.01646 0.02112 0.02520 Eigenvalues --- 0.02895 0.02941 0.03274 0.04614 0.04685 Eigenvalues --- 0.05150 0.05265 0.05778 0.05959 0.06045 Eigenvalues --- 0.06453 0.06606 0.08326 0.08627 0.13380 Eigenvalues --- 0.13970 0.14174 0.15328 0.31496 0.34369 Eigenvalues --- 0.34913 0.35460 0.37018 0.38883 0.38994 Eigenvalues --- 0.39763 0.39807 0.40378 0.40380 0.42522 Eigenvalues --- 0.48711 0.53808 Eigenvectors required to have negative eigenvalues: R6 R10 D52 D13 D49 1 0.47528 -0.47528 -0.16221 -0.16221 -0.15779 D10 D46 D7 R2 R13 1 -0.15779 -0.13948 -0.13948 -0.13517 0.13517 RFO step: Lambda0=0.000000000D+00 Lambda=-1.73538263D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01172902 RMS(Int)= 0.00056741 Iteration 2 RMS(Cart)= 0.00039144 RMS(Int)= 0.00041930 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00041930 ClnCor: largest displacement from symmetrization is 2.76D-10 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03239 0.00014 0.00000 0.00049 0.00049 2.03287 R2 2.61395 0.00183 0.00000 0.00892 0.00892 2.62287 R3 2.61453 0.00171 0.00000 0.00883 0.00883 2.62336 R4 2.03027 0.00040 0.00000 0.00246 0.00246 2.03273 R5 2.02599 0.00058 0.00000 0.00388 0.00400 2.03000 R6 3.93393 -0.00192 0.00000 -0.10275 -0.10277 3.83116 R7 4.78451 0.00055 0.00000 0.03524 0.03522 4.81974 R8 2.02905 0.00077 0.00000 0.00363 0.00359 2.03264 R9 2.02680 0.00044 0.00000 0.00245 0.00245 2.02925 R10 3.93393 -0.00192 0.00000 -0.10275 -0.10277 3.83116 R11 4.78451 0.00055 0.00000 0.03524 0.03522 4.81974 R12 2.03239 0.00014 0.00000 0.00049 0.00049 2.03287 R13 2.61395 0.00183 0.00000 0.00892 0.00892 2.62287 R14 2.61453 0.00171 0.00000 0.00883 0.00883 2.62336 R15 2.03027 0.00040 0.00000 0.00246 0.00246 2.03273 R16 2.02599 0.00058 0.00000 0.00388 0.00400 2.03000 R17 2.02905 0.00077 0.00000 0.00363 0.00359 2.03264 R18 2.02680 0.00044 0.00000 0.00245 0.00245 2.02925 A1 2.06624 -0.00002 0.00000 -0.00131 -0.00153 2.06471 A2 2.06752 -0.00031 0.00000 -0.00448 -0.00463 2.06290 A3 2.11036 0.00016 0.00000 -0.00704 -0.00777 2.10259 A4 2.09217 0.00000 0.00000 -0.01130 -0.01209 2.08008 A5 2.08331 -0.00013 0.00000 -0.00915 -0.01057 2.07275 A6 1.75724 0.00007 0.00000 0.02097 0.02104 1.77828 A7 2.00415 -0.00042 0.00000 -0.01633 -0.01745 1.98669 A8 1.73925 0.00035 0.00000 0.01639 0.01660 1.75585 A9 1.63944 0.00072 0.00000 0.03995 0.04011 1.67955 A10 1.31122 -0.00066 0.00000 -0.03417 -0.03421 1.27702 A11 2.08668 0.00014 0.00000 -0.00981 -0.01087 2.07581 A12 2.08663 -0.00032 0.00000 -0.00960 -0.01072 2.07591 A13 1.75426 0.00037 0.00000 0.02038 0.02045 1.77472 A14 2.00563 -0.00035 0.00000 -0.01730 -0.01842 1.98721 A15 1.72344 0.00035 0.00000 0.03291 0.03302 1.75646 A16 1.66051 0.00037 0.00000 0.02326 0.02354 1.68406 A17 1.23844 -0.00037 0.00000 -0.02603 -0.02613 1.21231 A18 2.06624 -0.00002 0.00000 -0.00131 -0.00153 2.06471 A19 2.06752 -0.00031 0.00000 -0.00448 -0.00463 2.06290 A20 2.11036 0.00016 0.00000 -0.00704 -0.00777 2.10259 A21 1.75724 0.00007 0.00000 0.02097 0.02104 1.77828 A22 1.73925 0.00035 0.00000 0.01639 0.01660 1.75585 A23 1.63944 0.00072 0.00000 0.03995 0.04011 1.67955 A24 2.09217 0.00000 0.00000 -0.01130 -0.01209 2.08008 A25 2.08331 -0.00013 0.00000 -0.00915 -0.01057 2.07275 A26 2.00415 -0.00042 0.00000 -0.01633 -0.01745 1.98669 A27 1.31122 -0.00066 0.00000 -0.03417 -0.03421 1.27702 A28 1.75426 0.00037 0.00000 0.02038 0.02045 1.77472 A29 1.72344 0.00035 0.00000 0.03291 0.03302 1.75646 A30 1.66051 0.00037 0.00000 0.02326 0.02354 1.68406 A31 2.08668 0.00014 0.00000 -0.00981 -0.01087 2.07581 A32 2.08663 -0.00032 0.00000 -0.00960 -0.01072 2.07591 A33 2.00563 -0.00035 0.00000 -0.01730 -0.01842 1.98721 A34 1.23844 -0.00037 0.00000 -0.02603 -0.02613 1.21231 D1 0.27558 0.00058 0.00000 0.04144 0.04131 0.31689 D2 2.91979 -0.00075 0.00000 -0.04546 -0.04520 2.87459 D3 -1.60527 0.00011 0.00000 0.01193 0.01197 -1.59330 D4 3.11602 -0.00010 0.00000 -0.00747 -0.00755 3.10847 D5 -0.52295 -0.00143 0.00000 -0.09437 -0.09406 -0.61701 D6 1.23517 -0.00058 0.00000 -0.03697 -0.03689 1.19828 D7 -0.25108 -0.00093 0.00000 -0.06041 -0.06015 -0.31124 D8 -2.89419 0.00035 0.00000 0.02621 0.02615 -2.86805 D9 1.60665 -0.00022 0.00000 -0.01113 -0.01109 1.59556 D10 -3.09131 -0.00029 0.00000 -0.01200 -0.01187 -3.10318 D11 0.54877 0.00098 0.00000 0.07462 0.07443 0.62320 D12 -1.23357 0.00042 0.00000 0.03728 0.03719 -1.19638 D13 2.19779 0.00063 0.00000 0.04432 0.04408 2.24187 D14 -1.41715 -0.00053 0.00000 -0.03712 -0.03666 -1.45381 D15 0.37237 0.00014 0.00000 -0.00212 -0.00212 0.37025 D16 -0.96824 0.00034 0.00000 0.00712 0.00723 -0.96101 D17 -3.10494 -0.00003 0.00000 0.00096 0.00087 -3.10407 D18 1.14987 0.00018 0.00000 0.00791 0.00777 1.15764 D19 -3.11688 0.00019 0.00000 0.00686 0.00714 -3.10974 D20 1.02961 -0.00018 0.00000 0.00070 0.00077 1.03038 D21 -0.99876 0.00004 0.00000 0.00765 0.00767 -0.99109 D22 1.14142 0.00040 0.00000 0.01211 0.01239 1.15382 D23 -0.99527 0.00003 0.00000 0.00595 0.00603 -0.98924 D24 -3.02365 0.00025 0.00000 0.01290 0.01293 -3.01072 D25 -0.83972 0.00047 0.00000 0.03021 0.03011 -0.80961 D26 1.49061 0.00062 0.00000 0.04349 0.04343 1.53404 D27 -2.12736 -0.00060 0.00000 -0.03728 -0.03670 -2.16406 D28 -0.38430 -0.00009 0.00000 0.00124 0.00140 -0.38291 D29 0.96824 -0.00034 0.00000 -0.00712 -0.00723 0.96101 D30 3.11688 -0.00019 0.00000 -0.00686 -0.00714 3.10974 D31 -1.14142 -0.00040 0.00000 -0.01211 -0.01239 -1.15382 D32 3.10494 0.00003 0.00000 -0.00096 -0.00087 3.10407 D33 -1.02961 0.00018 0.00000 -0.00070 -0.00077 -1.03038 D34 0.99527 -0.00003 0.00000 -0.00595 -0.00603 0.98924 D35 -1.14987 -0.00018 0.00000 -0.00791 -0.00777 -1.15764 D36 0.99876 -0.00004 0.00000 -0.00765 -0.00767 0.99109 D37 3.02365 -0.00025 0.00000 -0.01290 -0.01293 3.01072 D38 0.83972 -0.00047 0.00000 -0.03021 -0.03011 0.80961 D39 1.60527 -0.00011 0.00000 -0.01193 -0.01197 1.59330 D40 -0.27558 -0.00058 0.00000 -0.04144 -0.04131 -0.31689 D41 -2.91979 0.00075 0.00000 0.04546 0.04520 -2.87459 D42 -1.23517 0.00058 0.00000 0.03697 0.03689 -1.19828 D43 -3.11602 0.00010 0.00000 0.00747 0.00755 -3.10847 D44 0.52295 0.00143 0.00000 0.09437 0.09406 0.61701 D45 -1.60665 0.00022 0.00000 0.01113 0.01109 -1.59556 D46 0.25108 0.00093 0.00000 0.06041 0.06015 0.31124 D47 2.89419 -0.00035 0.00000 -0.02621 -0.02615 2.86805 D48 1.23357 -0.00042 0.00000 -0.03728 -0.03719 1.19638 D49 3.09131 0.00029 0.00000 0.01200 0.01187 3.10318 D50 -0.54877 -0.00098 0.00000 -0.07462 -0.07443 -0.62320 D51 -0.37237 -0.00014 0.00000 0.00212 0.00212 -0.37025 D52 -2.19779 -0.00063 0.00000 -0.04432 -0.04408 -2.24187 D53 1.41715 0.00053 0.00000 0.03712 0.03666 1.45381 D54 0.38430 0.00009 0.00000 -0.00124 -0.00140 0.38291 D55 -1.49061 -0.00062 0.00000 -0.04349 -0.04343 -1.53404 D56 2.12736 0.00060 0.00000 0.03728 0.03670 2.16406 Item Value Threshold Converged? Maximum Force 0.001917 0.000450 NO RMS Force 0.000630 0.000300 NO Maximum Displacement 0.038583 0.001800 NO RMS Displacement 0.011734 0.001200 NO Predicted change in Energy=-9.608213D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.081739 0.901569 -0.306989 2 1 0 -1.373314 1.133550 -1.316149 3 6 0 0.019394 1.556530 0.226843 4 1 0 0.367241 2.462035 -0.238067 5 1 0 0.172721 1.527760 1.289683 6 6 0 -1.529398 -0.289687 0.247697 7 1 0 -2.362839 -0.794867 -0.207429 8 1 0 -1.469354 -0.422423 1.311602 9 6 0 1.081739 -0.901569 0.306989 10 1 0 1.373314 -1.133550 1.316149 11 6 0 -0.019394 -1.556530 -0.226843 12 1 0 -0.367241 -2.462035 0.238067 13 1 0 -0.172721 -1.527760 -1.289683 14 6 0 1.529398 0.289687 -0.247697 15 1 0 2.362839 0.794867 0.207429 16 1 0 1.469354 0.422423 -1.311602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075749 0.000000 3 C 1.387964 2.121172 0.000000 4 H 2.130574 2.440628 1.075675 0.000000 5 H 2.124887 3.055484 1.074228 1.801312 0.000000 6 C 1.388224 2.120279 2.409919 3.377156 2.699270 7 H 2.128150 2.434587 3.375306 4.249904 3.750333 8 H 2.126744 3.055381 2.703577 3.754285 2.549531 9 C 2.882519 3.578208 2.679040 3.481584 2.773741 10 H 3.578208 4.428623 3.202534 4.044256 2.919708 11 C 2.679040 3.202534 3.146185 4.037138 3.442325 12 H 3.481584 4.044256 4.037138 5.001263 4.161240 13 H 2.773741 2.919708 3.442325 4.161240 4.013559 14 C 2.682527 3.206155 2.027360 2.463695 2.395189 15 H 3.484412 4.049053 2.464192 2.638243 2.550494 16 H 2.783326 2.930270 2.399041 2.554828 3.109615 6 7 8 9 10 6 C 0.000000 7 H 1.075625 0.000000 8 H 1.073834 1.801245 0.000000 9 C 2.682527 3.484412 2.783326 0.000000 10 H 3.206155 4.049053 2.930270 1.075749 0.000000 11 C 2.027360 2.464192 2.399041 1.387964 2.121172 12 H 2.463695 2.638243 2.554828 2.130574 2.440628 13 H 2.395189 2.550494 3.109615 2.124887 3.055484 14 C 3.152351 4.040716 3.454131 1.388224 2.120279 15 H 4.040716 5.003138 4.169736 2.128150 2.434587 16 H 3.454131 4.169736 4.028768 2.126744 3.055381 11 12 13 14 15 11 C 0.000000 12 H 1.075675 0.000000 13 H 1.074228 1.801312 0.000000 14 C 2.409919 3.377156 2.699270 0.000000 15 H 3.375306 4.249904 3.750333 1.075625 0.000000 16 H 2.703577 3.754285 2.549531 1.073834 1.801245 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.081739 0.901569 -0.306989 2 1 0 -1.373314 1.133550 -1.316149 3 6 0 0.019394 1.556530 0.226843 4 1 0 0.367241 2.462035 -0.238067 5 1 0 0.172721 1.527760 1.289683 6 6 0 -1.529398 -0.289687 0.247697 7 1 0 -2.362839 -0.794867 -0.207429 8 1 0 -1.469354 -0.422423 1.311602 9 6 0 1.081739 -0.901569 0.306989 10 1 0 1.373314 -1.133550 1.316149 11 6 0 -0.019394 -1.556530 -0.226843 12 1 0 -0.367241 -2.462035 0.238067 13 1 0 -0.172721 -1.527760 -1.289683 14 6 0 1.529398 0.289687 -0.247697 15 1 0 2.362839 0.794867 0.207429 16 1 0 1.469354 0.422423 -1.311602 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5978216 4.0166495 2.4677562 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 231.6771666030 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= 7.89D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Tutorial\2 Chair\2b\chair_guess_ts_Ci_optfreq_HF321G SA4213TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000547 -0.000210 -0.000108 Ang= -0.07 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AU) (AG) (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) = -231.619302744 A.U. after 10 cycles NFock= 10 Conv=0.19D-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 -0.000099021 0.000114044 -0.000405505 2 1 0.000101033 0.000048707 -0.000086432 3 6 0.000992857 0.000295896 0.000585755 4 1 0.000090918 0.000037782 -0.000250065 5 1 0.000104682 0.000141999 0.000004063 6 6 0.000009974 -0.000638628 -0.000212342 7 1 -0.000108625 -0.000364242 -0.000047415 8 1 0.000245670 -0.000165287 0.000225361 9 6 0.000099021 -0.000114044 0.000405505 10 1 -0.000101033 -0.000048707 0.000086432 11 6 -0.000992857 -0.000295896 -0.000585755 12 1 -0.000090918 -0.000037782 0.000250065 13 1 -0.000104682 -0.000141999 -0.000004063 14 6 -0.000009974 0.000638628 0.000212342 15 1 0.000108625 0.000364242 0.000047415 16 1 -0.000245670 0.000165287 -0.000225361 ------------------------------------------------------------------- Cartesian Forces: Max 0.000992857 RMS 0.000320501 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000966901 RMS 0.000228899 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 --- -0.05083 0.00691 0.01126 0.01232 0.01439 Eigenvalues --- 0.01528 0.01588 0.01658 0.02089 0.02484 Eigenvalues --- 0.02879 0.02930 0.03250 0.04581 0.04651 Eigenvalues --- 0.05095 0.05219 0.05692 0.05853 0.05979 Eigenvalues --- 0.06335 0.06524 0.08263 0.08607 0.13266 Eigenvalues --- 0.13701 0.13911 0.15161 0.31424 0.34324 Eigenvalues --- 0.34891 0.35348 0.36834 0.38857 0.38992 Eigenvalues --- 0.39760 0.39806 0.40377 0.40378 0.42441 Eigenvalues --- 0.48698 0.53846 Eigenvectors required to have negative eigenvalues: R6 R10 D52 D13 D49 1 -0.47708 0.47708 0.15976 0.15976 0.15598 D10 D46 D7 R2 R13 1 0.15598 0.13706 0.13706 0.13510 -0.13510 RFO step: Lambda0=0.000000000D+00 Lambda=-3.35114890D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00274933 RMS(Int)= 0.00000359 Iteration 2 RMS(Cart)= 0.00000313 RMS(Int)= 0.00000173 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000173 ClnCor: largest displacement from symmetrization is 4.04D-11 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03287 0.00006 0.00000 0.00017 0.00017 2.03304 R2 2.62287 0.00093 0.00000 0.00222 0.00222 2.62509 R3 2.62336 0.00097 0.00000 0.00190 0.00190 2.62526 R4 2.03273 0.00017 0.00000 0.00055 0.00055 2.03328 R5 2.03000 0.00006 0.00000 0.00032 0.00032 2.03032 R6 3.83116 -0.00048 0.00000 -0.01167 -0.01166 3.81949 R7 4.81974 -0.00021 0.00000 -0.00723 -0.00723 4.81250 R8 2.03264 0.00035 0.00000 0.00072 0.00072 2.03336 R9 2.02925 0.00026 0.00000 0.00070 0.00070 2.02996 R10 3.83116 -0.00048 0.00000 -0.01167 -0.01166 3.81949 R11 4.81974 -0.00021 0.00000 -0.00723 -0.00723 4.81250 R12 2.03287 0.00006 0.00000 0.00017 0.00017 2.03304 R13 2.62287 0.00093 0.00000 0.00222 0.00222 2.62509 R14 2.62336 0.00097 0.00000 0.00190 0.00190 2.62526 R15 2.03273 0.00017 0.00000 0.00055 0.00055 2.03328 R16 2.03000 0.00006 0.00000 0.00032 0.00032 2.03032 R17 2.03264 0.00035 0.00000 0.00072 0.00072 2.03336 R18 2.02925 0.00026 0.00000 0.00070 0.00070 2.02996 A1 2.06471 -0.00013 0.00000 -0.00152 -0.00152 2.06319 A2 2.06290 -0.00004 0.00000 -0.00034 -0.00034 2.06255 A3 2.10259 0.00019 0.00000 0.00055 0.00055 2.10314 A4 2.08008 0.00001 0.00000 -0.00244 -0.00244 2.07764 A5 2.07275 0.00003 0.00000 0.00132 0.00131 2.07406 A6 1.77828 -0.00022 0.00000 -0.00018 -0.00019 1.77809 A7 1.98669 -0.00001 0.00000 -0.00050 -0.00050 1.98619 A8 1.75585 0.00002 0.00000 -0.00021 -0.00021 1.75564 A9 1.67955 0.00016 0.00000 0.00352 0.00352 1.68307 A10 1.27702 -0.00013 0.00000 -0.00254 -0.00254 1.27448 A11 2.07581 0.00022 0.00000 0.00103 0.00103 2.07684 A12 2.07591 -0.00012 0.00000 -0.00082 -0.00082 2.07510 A13 1.77472 0.00004 0.00000 0.00222 0.00222 1.77694 A14 1.98721 -0.00003 0.00000 -0.00080 -0.00080 1.98641 A15 1.75646 -0.00013 0.00000 -0.00093 -0.00093 1.75553 A16 1.68406 -0.00004 0.00000 -0.00044 -0.00044 1.68362 A17 1.21231 0.00002 0.00000 0.00111 0.00111 1.21342 A18 2.06471 -0.00013 0.00000 -0.00152 -0.00152 2.06319 A19 2.06290 -0.00004 0.00000 -0.00034 -0.00034 2.06255 A20 2.10259 0.00019 0.00000 0.00055 0.00055 2.10314 A21 1.77828 -0.00022 0.00000 -0.00018 -0.00019 1.77809 A22 1.75585 0.00002 0.00000 -0.00021 -0.00021 1.75564 A23 1.67955 0.00016 0.00000 0.00352 0.00352 1.68307 A24 2.08008 0.00001 0.00000 -0.00244 -0.00244 2.07764 A25 2.07275 0.00003 0.00000 0.00132 0.00131 2.07406 A26 1.98669 -0.00001 0.00000 -0.00050 -0.00050 1.98619 A27 1.27702 -0.00013 0.00000 -0.00254 -0.00254 1.27448 A28 1.77472 0.00004 0.00000 0.00222 0.00222 1.77694 A29 1.75646 -0.00013 0.00000 -0.00093 -0.00093 1.75553 A30 1.68406 -0.00004 0.00000 -0.00044 -0.00044 1.68362 A31 2.07581 0.00022 0.00000 0.00103 0.00103 2.07684 A32 2.07591 -0.00012 0.00000 -0.00082 -0.00082 2.07510 A33 1.98721 -0.00003 0.00000 -0.00080 -0.00080 1.98641 A34 1.21231 0.00002 0.00000 0.00111 0.00111 1.21342 D1 0.31689 -0.00015 0.00000 -0.00006 -0.00006 0.31682 D2 2.87459 -0.00010 0.00000 -0.00322 -0.00322 2.87137 D3 -1.59330 -0.00003 0.00000 0.00134 0.00134 -1.59196 D4 3.10847 -0.00010 0.00000 -0.00430 -0.00430 3.10418 D5 -0.61701 -0.00005 0.00000 -0.00745 -0.00745 -0.62446 D6 1.19828 0.00002 0.00000 -0.00289 -0.00289 1.19539 D7 -0.31124 -0.00008 0.00000 -0.00362 -0.00362 -0.31486 D8 -2.86805 -0.00019 0.00000 -0.00228 -0.00229 -2.87033 D9 1.59556 -0.00012 0.00000 -0.00285 -0.00285 1.59270 D10 -3.10318 -0.00011 0.00000 0.00084 0.00084 -3.10234 D11 0.62320 -0.00022 0.00000 0.00218 0.00218 0.62537 D12 -1.19638 -0.00015 0.00000 0.00161 0.00161 -1.19478 D13 2.24187 -0.00003 0.00000 0.00280 0.00281 2.24468 D14 -1.45381 0.00003 0.00000 -0.00085 -0.00085 -1.45466 D15 0.37025 0.00012 0.00000 0.00050 0.00050 0.37075 D16 -0.96101 0.00014 0.00000 0.00142 0.00142 -0.95959 D17 -3.10407 -0.00006 0.00000 -0.00015 -0.00015 -3.10422 D18 1.15764 0.00001 0.00000 0.00100 0.00100 1.15864 D19 -3.10974 0.00019 0.00000 0.00421 0.00421 -3.10553 D20 1.03038 -0.00001 0.00000 0.00264 0.00264 1.03302 D21 -0.99109 0.00006 0.00000 0.00379 0.00379 -0.98730 D22 1.15382 0.00016 0.00000 0.00386 0.00386 1.15768 D23 -0.98924 -0.00004 0.00000 0.00229 0.00229 -0.98695 D24 -3.01072 0.00003 0.00000 0.00344 0.00344 -3.00728 D25 -0.80961 0.00002 0.00000 0.00305 0.00305 -0.80656 D26 1.53404 0.00002 0.00000 0.00276 0.00276 1.53680 D27 -2.16406 0.00009 0.00000 0.00144 0.00144 -2.16261 D28 -0.38291 -0.00003 0.00000 0.00026 0.00026 -0.38264 D29 0.96101 -0.00014 0.00000 -0.00142 -0.00142 0.95959 D30 3.10974 -0.00019 0.00000 -0.00421 -0.00421 3.10553 D31 -1.15382 -0.00016 0.00000 -0.00386 -0.00386 -1.15768 D32 3.10407 0.00006 0.00000 0.00015 0.00015 3.10422 D33 -1.03038 0.00001 0.00000 -0.00264 -0.00264 -1.03302 D34 0.98924 0.00004 0.00000 -0.00229 -0.00229 0.98695 D35 -1.15764 -0.00001 0.00000 -0.00100 -0.00100 -1.15864 D36 0.99109 -0.00006 0.00000 -0.00379 -0.00379 0.98730 D37 3.01072 -0.00003 0.00000 -0.00344 -0.00344 3.00728 D38 0.80961 -0.00002 0.00000 -0.00305 -0.00305 0.80656 D39 1.59330 0.00003 0.00000 -0.00134 -0.00134 1.59196 D40 -0.31689 0.00015 0.00000 0.00006 0.00006 -0.31682 D41 -2.87459 0.00010 0.00000 0.00322 0.00322 -2.87137 D42 -1.19828 -0.00002 0.00000 0.00289 0.00289 -1.19539 D43 -3.10847 0.00010 0.00000 0.00430 0.00430 -3.10418 D44 0.61701 0.00005 0.00000 0.00745 0.00745 0.62446 D45 -1.59556 0.00012 0.00000 0.00285 0.00285 -1.59270 D46 0.31124 0.00008 0.00000 0.00362 0.00362 0.31486 D47 2.86805 0.00019 0.00000 0.00228 0.00229 2.87033 D48 1.19638 0.00015 0.00000 -0.00161 -0.00161 1.19478 D49 3.10318 0.00011 0.00000 -0.00084 -0.00084 3.10234 D50 -0.62320 0.00022 0.00000 -0.00218 -0.00218 -0.62537 D51 -0.37025 -0.00012 0.00000 -0.00050 -0.00050 -0.37075 D52 -2.24187 0.00003 0.00000 -0.00280 -0.00281 -2.24468 D53 1.45381 -0.00003 0.00000 0.00085 0.00085 1.45466 D54 0.38291 0.00003 0.00000 -0.00026 -0.00026 0.38264 D55 -1.53404 -0.00002 0.00000 -0.00276 -0.00276 -1.53680 D56 2.16406 -0.00009 0.00000 -0.00144 -0.00144 2.16261 Item Value Threshold Converged? Maximum Force 0.000967 0.000450 NO RMS Force 0.000229 0.000300 YES Maximum Displacement 0.007618 0.001800 NO RMS Displacement 0.002749 0.001200 NO Predicted change in Energy=-1.677187D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.080068 0.901406 -0.306084 2 1 0 -1.370140 1.133723 -1.315696 3 6 0 0.022667 1.556310 0.227563 4 1 0 0.369716 2.460981 -0.240229 5 1 0 0.175462 1.531791 1.290756 6 6 0 -1.526856 -0.292275 0.246601 7 1 0 -2.360674 -0.797826 -0.208327 8 1 0 -1.466506 -0.426252 1.310710 9 6 0 1.080068 -0.901406 0.306084 10 1 0 1.370140 -1.133723 1.315696 11 6 0 -0.022667 -1.556310 -0.227563 12 1 0 -0.369716 -2.460981 0.240229 13 1 0 -0.175462 -1.531791 -1.290756 14 6 0 1.526856 0.292275 -0.246601 15 1 0 2.360674 0.797826 0.208327 16 1 0 1.466506 0.426252 -1.310710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075839 0.000000 3 C 1.389137 2.121353 0.000000 4 H 2.130372 2.438307 1.075966 0.000000 5 H 2.126885 3.056295 1.074397 1.801401 0.000000 6 C 1.389229 2.121038 2.412188 3.378522 2.704693 7 H 2.130000 2.436864 3.378205 4.251573 3.755843 8 H 2.127447 3.056275 2.705808 3.756759 2.555463 9 C 2.879422 3.574274 2.676683 3.479757 2.776390 10 H 3.574274 4.424327 3.199374 4.042728 2.921102 11 C 2.676683 3.199374 3.146045 4.036428 3.446871 12 H 3.479757 4.042728 4.036428 5.000332 4.164500 13 H 2.776390 2.921102 3.446871 4.164500 4.021553 14 C 2.677804 3.200560 2.021188 2.458109 2.392934 15 H 3.480525 4.044063 2.458037 2.632717 2.546666 16 H 2.778504 2.923542 2.393320 2.547351 3.107513 6 7 8 9 10 6 C 0.000000 7 H 1.076008 0.000000 8 H 1.074206 1.801409 0.000000 9 C 2.677804 3.480525 2.778504 0.000000 10 H 3.200560 4.044063 2.923542 1.075839 0.000000 11 C 2.021188 2.458037 2.393320 1.389137 2.121353 12 H 2.458109 2.632717 2.547351 2.130372 2.438307 13 H 2.392934 2.546666 3.107513 2.126885 3.056295 14 C 3.148032 4.037657 3.449886 1.389229 2.121038 15 H 4.037657 5.001083 4.166644 2.130000 2.436864 16 H 3.449886 4.166644 4.025066 2.127447 3.056275 11 12 13 14 15 11 C 0.000000 12 H 1.075966 0.000000 13 H 1.074397 1.801401 0.000000 14 C 2.412188 3.378522 2.704693 0.000000 15 H 3.378205 4.251573 3.755843 1.076008 0.000000 16 H 2.705808 3.756759 2.555463 1.074206 1.801409 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.080068 0.901406 -0.306084 2 1 0 -1.370140 1.133723 -1.315696 3 6 0 0.022667 1.556310 0.227563 4 1 0 0.369716 2.460981 -0.240229 5 1 0 0.175462 1.531791 1.290756 6 6 0 -1.526856 -0.292275 0.246601 7 1 0 -2.360674 -0.797826 -0.208327 8 1 0 -1.466506 -0.426252 1.310710 9 6 0 1.080068 -0.901406 0.306084 10 1 0 1.370140 -1.133723 1.315696 11 6 0 -0.022667 -1.556310 -0.227563 12 1 0 -0.369716 -2.460981 0.240229 13 1 0 -0.175462 -1.531791 -1.290756 14 6 0 1.526856 0.292275 -0.246601 15 1 0 2.360674 0.797826 0.208327 16 1 0 1.466506 0.426252 -1.310710 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5910713 4.0317250 2.4710882 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 231.7429394825 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Tutorial\2 Chair\2b\chair_guess_ts_Ci_optfreq_HF321G SA4213TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000196 -0.000006 0.000070 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) = -231.619321789 A.U. after 9 cycles NFock= 9 Conv=0.21D-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 -0.000023689 -0.000041065 -0.000068614 2 1 0.000023109 0.000027453 -0.000010607 3 6 0.000072742 0.000089353 0.000237916 4 1 0.000013418 -0.000025631 -0.000070140 5 1 0.000037622 -0.000001847 -0.000106668 6 6 0.000032703 -0.000055963 -0.000072422 7 1 0.000022014 -0.000020366 0.000001866 8 1 0.000067044 -0.000013986 0.000017365 9 6 0.000023689 0.000041065 0.000068614 10 1 -0.000023109 -0.000027453 0.000010607 11 6 -0.000072742 -0.000089353 -0.000237916 12 1 -0.000013418 0.000025631 0.000070140 13 1 -0.000037622 0.000001847 0.000106668 14 6 -0.000032703 0.000055963 0.000072422 15 1 -0.000022014 0.000020366 -0.000001866 16 1 -0.000067044 0.000013986 -0.000017365 ------------------------------------------------------------------- Cartesian Forces: Max 0.000237916 RMS 0.000068353 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000077286 RMS 0.000028857 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 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.05082 0.00691 0.01128 0.01231 0.01437 Eigenvalues --- 0.01588 0.01614 0.01672 0.02089 0.02506 Eigenvalues --- 0.02834 0.02878 0.03249 0.04485 0.04650 Eigenvalues --- 0.05095 0.05181 0.05689 0.05835 0.05979 Eigenvalues --- 0.06205 0.06520 0.08172 0.08459 0.13235 Eigenvalues --- 0.13678 0.13887 0.15150 0.31420 0.34325 Eigenvalues --- 0.34833 0.35342 0.36833 0.38857 0.38992 Eigenvalues --- 0.39760 0.39801 0.40376 0.40377 0.42442 Eigenvalues --- 0.48697 0.53711 Eigenvectors required to have negative eigenvalues: R6 R10 D52 D13 D49 1 -0.47706 0.47706 0.15984 0.15984 0.15599 D10 D46 D7 R2 R13 1 0.15599 0.13700 0.13700 0.13508 -0.13508 RFO step: Lambda0=0.000000000D+00 Lambda=-1.45797303D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00064701 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000010 ClnCor: largest displacement from symmetrization is 1.42D-11 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03304 0.00001 0.00000 0.00002 0.00002 2.03306 R2 2.62509 0.00008 0.00000 0.00030 0.00030 2.62539 R3 2.62526 0.00005 0.00000 0.00010 0.00010 2.62536 R4 2.03328 0.00001 0.00000 0.00007 0.00007 2.03336 R5 2.03032 -0.00007 0.00000 -0.00031 -0.00031 2.03001 R6 3.81949 -0.00006 0.00000 -0.00181 -0.00181 3.81768 R7 4.81250 -0.00007 0.00000 -0.00262 -0.00262 4.80988 R8 2.03336 0.00002 0.00000 -0.00002 -0.00002 2.03334 R9 2.02996 0.00002 0.00000 0.00004 0.00004 2.03000 R10 3.81949 -0.00006 0.00000 -0.00181 -0.00181 3.81768 R11 4.81250 -0.00007 0.00000 -0.00262 -0.00262 4.80988 R12 2.03304 0.00001 0.00000 0.00002 0.00002 2.03306 R13 2.62509 0.00008 0.00000 0.00030 0.00030 2.62539 R14 2.62526 0.00005 0.00000 0.00010 0.00010 2.62536 R15 2.03328 0.00001 0.00000 0.00007 0.00007 2.03336 R16 2.03032 -0.00007 0.00000 -0.00031 -0.00031 2.03001 R17 2.03336 0.00002 0.00000 -0.00002 -0.00002 2.03334 R18 2.02996 0.00002 0.00000 0.00004 0.00004 2.03000 A1 2.06319 -0.00002 0.00000 -0.00033 -0.00033 2.06286 A2 2.06255 0.00002 0.00000 0.00026 0.00026 2.06282 A3 2.10314 0.00000 0.00000 -0.00012 -0.00012 2.10302 A4 2.07764 -0.00002 0.00000 -0.00059 -0.00059 2.07705 A5 2.07406 0.00002 0.00000 0.00086 0.00086 2.07492 A6 1.77809 -0.00004 0.00000 -0.00035 -0.00035 1.77774 A7 1.98619 0.00001 0.00000 0.00024 0.00024 1.98643 A8 1.75564 0.00000 0.00000 -0.00037 -0.00037 1.75527 A9 1.68307 0.00002 0.00000 -0.00014 -0.00014 1.68293 A10 1.27448 0.00000 0.00000 0.00030 0.00030 1.27478 A11 2.07684 0.00002 0.00000 -0.00001 -0.00001 2.07684 A12 2.07510 -0.00002 0.00000 -0.00047 -0.00047 2.07463 A13 1.77694 0.00003 0.00000 0.00088 0.00088 1.77782 A14 1.98641 0.00001 0.00000 0.00020 0.00020 1.98661 A15 1.75553 -0.00002 0.00000 -0.00011 -0.00011 1.75542 A16 1.68362 -0.00001 0.00000 -0.00031 -0.00031 1.68330 A17 1.21342 0.00000 0.00000 0.00017 0.00017 1.21359 A18 2.06319 -0.00002 0.00000 -0.00033 -0.00033 2.06286 A19 2.06255 0.00002 0.00000 0.00026 0.00026 2.06282 A20 2.10314 0.00000 0.00000 -0.00012 -0.00012 2.10302 A21 1.77809 -0.00004 0.00000 -0.00035 -0.00035 1.77774 A22 1.75564 0.00000 0.00000 -0.00037 -0.00037 1.75527 A23 1.68307 0.00002 0.00000 -0.00014 -0.00014 1.68293 A24 2.07764 -0.00002 0.00000 -0.00059 -0.00059 2.07705 A25 2.07406 0.00002 0.00000 0.00086 0.00086 2.07492 A26 1.98619 0.00001 0.00000 0.00024 0.00024 1.98643 A27 1.27448 0.00000 0.00000 0.00030 0.00030 1.27478 A28 1.77694 0.00003 0.00000 0.00088 0.00088 1.77782 A29 1.75553 -0.00002 0.00000 -0.00011 -0.00011 1.75542 A30 1.68362 -0.00001 0.00000 -0.00031 -0.00031 1.68330 A31 2.07684 0.00002 0.00000 -0.00001 -0.00001 2.07684 A32 2.07510 -0.00002 0.00000 -0.00047 -0.00047 2.07463 A33 1.98641 0.00001 0.00000 0.00020 0.00020 1.98661 A34 1.21342 0.00000 0.00000 0.00017 0.00017 1.21359 D1 0.31682 -0.00005 0.00000 -0.00116 -0.00116 0.31566 D2 2.87137 -0.00002 0.00000 -0.00016 -0.00016 2.87121 D3 -1.59196 -0.00002 0.00000 -0.00024 -0.00024 -1.59220 D4 3.10418 -0.00004 0.00000 -0.00171 -0.00171 3.10247 D5 -0.62446 0.00000 0.00000 -0.00071 -0.00071 -0.62517 D6 1.19539 0.00000 0.00000 -0.00079 -0.00079 1.19460 D7 -0.31486 -0.00003 0.00000 -0.00097 -0.00097 -0.31583 D8 -2.87033 -0.00003 0.00000 -0.00052 -0.00052 -2.87085 D9 1.59270 -0.00003 0.00000 -0.00053 -0.00053 1.59217 D10 -3.10234 -0.00004 0.00000 -0.00031 -0.00031 -3.10264 D11 0.62537 -0.00004 0.00000 0.00014 0.00014 0.62552 D12 -1.19478 -0.00003 0.00000 0.00014 0.00014 -1.19464 D13 2.24468 -0.00002 0.00000 -0.00022 -0.00022 2.24446 D14 -1.45466 0.00000 0.00000 0.00045 0.00045 -1.45421 D15 0.37075 0.00001 0.00000 0.00003 0.00003 0.37078 D16 -0.95959 0.00000 0.00000 0.00008 0.00008 -0.95951 D17 -3.10422 -0.00002 0.00000 -0.00019 -0.00019 -3.10440 D18 1.15864 -0.00002 0.00000 -0.00028 -0.00028 1.15836 D19 -3.10553 0.00003 0.00000 0.00098 0.00098 -3.10455 D20 1.03302 0.00001 0.00000 0.00072 0.00072 1.03374 D21 -0.98730 0.00001 0.00000 0.00062 0.00062 -0.98669 D22 1.15768 0.00001 0.00000 0.00085 0.00085 1.15853 D23 -0.98695 -0.00001 0.00000 0.00058 0.00058 -0.98637 D24 -3.00728 -0.00001 0.00000 0.00049 0.00049 -3.00679 D25 -0.80656 -0.00001 0.00000 0.00045 0.00045 -0.80611 D26 1.53680 0.00003 0.00000 0.00101 0.00101 1.53780 D27 -2.16261 0.00003 0.00000 0.00037 0.00037 -2.16225 D28 -0.38264 0.00001 0.00000 0.00002 0.00002 -0.38263 D29 0.95959 0.00000 0.00000 -0.00008 -0.00008 0.95951 D30 3.10553 -0.00003 0.00000 -0.00098 -0.00098 3.10455 D31 -1.15768 -0.00001 0.00000 -0.00085 -0.00085 -1.15853 D32 3.10422 0.00002 0.00000 0.00019 0.00019 3.10440 D33 -1.03302 -0.00001 0.00000 -0.00072 -0.00072 -1.03374 D34 0.98695 0.00001 0.00000 -0.00058 -0.00058 0.98637 D35 -1.15864 0.00002 0.00000 0.00028 0.00028 -1.15836 D36 0.98730 -0.00001 0.00000 -0.00062 -0.00062 0.98669 D37 3.00728 0.00001 0.00000 -0.00049 -0.00049 3.00679 D38 0.80656 0.00001 0.00000 -0.00045 -0.00045 0.80611 D39 1.59196 0.00002 0.00000 0.00024 0.00024 1.59220 D40 -0.31682 0.00005 0.00000 0.00116 0.00116 -0.31566 D41 -2.87137 0.00002 0.00000 0.00016 0.00016 -2.87121 D42 -1.19539 0.00000 0.00000 0.00079 0.00079 -1.19460 D43 -3.10418 0.00004 0.00000 0.00171 0.00171 -3.10247 D44 0.62446 0.00000 0.00000 0.00071 0.00071 0.62517 D45 -1.59270 0.00003 0.00000 0.00053 0.00053 -1.59217 D46 0.31486 0.00003 0.00000 0.00097 0.00097 0.31583 D47 2.87033 0.00003 0.00000 0.00052 0.00052 2.87085 D48 1.19478 0.00003 0.00000 -0.00014 -0.00014 1.19464 D49 3.10234 0.00004 0.00000 0.00031 0.00031 3.10264 D50 -0.62537 0.00004 0.00000 -0.00014 -0.00014 -0.62552 D51 -0.37075 -0.00001 0.00000 -0.00003 -0.00003 -0.37078 D52 -2.24468 0.00002 0.00000 0.00022 0.00022 -2.24446 D53 1.45466 0.00000 0.00000 -0.00045 -0.00045 1.45421 D54 0.38264 -0.00001 0.00000 -0.00002 -0.00002 0.38263 D55 -1.53680 -0.00003 0.00000 -0.00101 -0.00101 -1.53780 D56 2.16261 -0.00003 0.00000 -0.00037 -0.00037 2.16225 Item Value Threshold Converged? Maximum Force 0.000077 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.002351 0.001800 NO RMS Displacement 0.000647 0.001200 YES Predicted change in Energy=-7.289749D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.079872 0.901492 -0.306044 2 1 0 -1.369649 1.134186 -1.315666 3 6 0 0.022867 1.556527 0.227848 4 1 0 0.370029 2.460731 -0.240854 5 1 0 0.176262 1.532473 1.290802 6 6 0 -1.526025 -0.292726 0.246128 7 1 0 -2.359920 -0.798226 -0.208688 8 1 0 -1.465262 -0.426749 1.310232 9 6 0 1.079872 -0.901492 0.306044 10 1 0 1.369649 -1.134186 1.315666 11 6 0 -0.022867 -1.556527 -0.227848 12 1 0 -0.370029 -2.460731 0.240854 13 1 0 -0.176262 -1.532473 -1.290802 14 6 0 1.526025 0.292726 -0.246128 15 1 0 2.359920 0.798226 0.208688 16 1 0 1.465262 0.426749 -1.310232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075850 0.000000 3 C 1.389297 2.121298 0.000000 4 H 2.130185 2.437503 1.076005 0.000000 5 H 2.127423 3.056493 1.074235 1.801438 0.000000 6 C 1.389282 2.121257 2.412289 3.378416 2.705638 7 H 2.130034 2.437263 3.378328 4.251406 3.756707 8 H 2.127228 3.056304 2.705451 3.756554 2.556077 9 C 2.879219 3.574085 2.676796 3.479586 2.776769 10 H 3.574085 4.424158 3.199548 4.042947 2.921620 11 C 2.676796 3.199548 3.146563 4.036446 3.447880 12 H 3.479586 4.042947 4.036446 5.000052 4.164913 13 H 2.776769 2.921620 3.447880 4.164913 4.022792 14 C 2.676731 3.199515 2.020231 2.456950 2.391859 15 H 3.479624 4.043045 2.457072 2.631668 2.545280 16 H 2.776955 2.921852 2.392194 2.545621 3.106368 6 7 8 9 10 6 C 0.000000 7 H 1.075997 0.000000 8 H 1.074230 1.801534 0.000000 9 C 2.676731 3.479624 2.776955 0.000000 10 H 3.199515 4.043045 2.921852 1.075850 0.000000 11 C 2.020231 2.457072 2.392194 1.389297 2.121298 12 H 2.456950 2.631668 2.545621 2.130185 2.437503 13 H 2.391859 2.545280 3.106368 2.127423 3.056493 14 C 3.146439 4.036353 3.447854 1.389282 2.121257 15 H 4.036353 4.999975 4.164850 2.130034 2.437263 16 H 3.447854 4.164850 4.022842 2.127228 3.056304 11 12 13 14 15 11 C 0.000000 12 H 1.076005 0.000000 13 H 1.074235 1.801438 0.000000 14 C 2.412289 3.378416 2.705638 0.000000 15 H 3.378328 4.251406 3.756707 1.075997 0.000000 16 H 2.705451 3.756554 2.556077 1.074230 1.801534 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.079872 0.901492 -0.306044 2 1 0 -1.369649 1.134186 -1.315666 3 6 0 0.022867 1.556527 0.227848 4 1 0 0.370029 2.460731 -0.240854 5 1 0 0.176262 1.532473 1.290802 6 6 0 -1.526025 -0.292726 0.246128 7 1 0 -2.359920 -0.798226 -0.208688 8 1 0 -1.465262 -0.426749 1.310232 9 6 0 1.079872 -0.901492 0.306044 10 1 0 1.369649 -1.134186 1.315666 11 6 0 -0.022867 -1.556527 -0.227848 12 1 0 -0.370029 -2.460731 0.240854 13 1 0 -0.176262 -1.532473 -1.290802 14 6 0 1.526025 0.292726 -0.246128 15 1 0 2.359920 0.798226 0.208688 16 1 0 1.465262 0.426749 -1.310232 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5909304 4.0338842 2.4717525 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 231.7630777226 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Tutorial\2 Chair\2b\chair_guess_ts_Ci_optfreq_HF321G SA4213TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000049 0.000035 -0.000015 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) = -231.619322421 A.U. after 8 cycles NFock= 8 Conv=0.25D-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 0.000062298 -0.000022089 0.000016444 2 1 0.000000814 0.000008942 0.000003134 3 6 0.000018504 0.000019200 -0.000017901 4 1 -0.000006140 -0.000003191 0.000003190 5 1 -0.000030765 0.000001929 0.000006735 6 6 -0.000043956 0.000034256 0.000001503 7 1 0.000003579 -0.000021399 0.000015725 8 1 -0.000001786 -0.000017040 0.000005848 9 6 -0.000062298 0.000022089 -0.000016444 10 1 -0.000000814 -0.000008942 -0.000003134 11 6 -0.000018504 -0.000019200 0.000017901 12 1 0.000006140 0.000003191 -0.000003190 13 1 0.000030765 -0.000001929 -0.000006735 14 6 0.000043956 -0.000034256 -0.000001503 15 1 -0.000003579 0.000021399 -0.000015725 16 1 0.000001786 0.000017040 -0.000005848 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062298 RMS 0.000021378 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000020486 RMS 0.000009251 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 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.05082 0.00691 0.01106 0.01231 0.01467 Eigenvalues --- 0.01538 0.01588 0.01658 0.02089 0.02650 Eigenvalues --- 0.02837 0.02879 0.03249 0.04650 0.04723 Eigenvalues --- 0.05095 0.05114 0.05690 0.05893 0.05979 Eigenvalues --- 0.06118 0.06520 0.08085 0.08412 0.13204 Eigenvalues --- 0.13675 0.13877 0.15148 0.31419 0.34325 Eigenvalues --- 0.34796 0.35343 0.36830 0.38857 0.38992 Eigenvalues --- 0.39760 0.39798 0.40377 0.40377 0.42442 Eigenvalues --- 0.48699 0.53660 Eigenvectors required to have negative eigenvalues: R6 R10 D52 D13 D49 1 -0.47705 0.47705 0.15990 0.15990 0.15598 D10 D46 D7 R2 R13 1 0.15598 0.13697 0.13697 0.13507 -0.13507 RFO step: Lambda0=0.000000000D+00 Lambda=-1.27000271D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00012098 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 8.49D-13 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 2.62539 -0.00002 0.00000 -0.00005 -0.00005 2.62534 R3 2.62536 0.00002 0.00000 -0.00001 -0.00001 2.62536 R4 2.03336 -0.00001 0.00000 -0.00002 -0.00002 2.03333 R5 2.03001 -0.00001 0.00000 0.00002 0.00002 2.03003 R6 3.81768 -0.00001 0.00000 0.00022 0.00022 3.81790 R7 4.80988 0.00001 0.00000 0.00047 0.00047 4.81035 R8 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 R9 2.03000 0.00001 0.00000 0.00003 0.00003 2.03003 R10 3.81768 -0.00001 0.00000 0.00022 0.00022 3.81790 R11 4.80988 0.00001 0.00000 0.00047 0.00047 4.81035 R12 2.03306 0.00000 0.00000 0.00001 0.00001 2.03307 R13 2.62539 -0.00002 0.00000 -0.00005 -0.00005 2.62534 R14 2.62536 0.00002 0.00000 -0.00001 -0.00001 2.62536 R15 2.03336 -0.00001 0.00000 -0.00002 -0.00002 2.03333 R16 2.03001 -0.00001 0.00000 0.00002 0.00002 2.03003 R17 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 R18 2.03000 0.00001 0.00000 0.00003 0.00003 2.03003 A1 2.06286 -0.00002 0.00000 -0.00008 -0.00008 2.06278 A2 2.06282 0.00000 0.00000 -0.00004 -0.00004 2.06278 A3 2.10302 0.00002 0.00000 0.00020 0.00020 2.10322 A4 2.07705 0.00001 0.00000 -0.00002 -0.00002 2.07703 A5 2.07492 -0.00001 0.00000 -0.00018 -0.00018 2.07474 A6 1.77774 -0.00001 0.00000 -0.00008 -0.00008 1.77766 A7 1.98643 0.00000 0.00000 0.00007 0.00007 1.98649 A8 1.75527 0.00000 0.00000 0.00001 0.00001 1.75529 A9 1.68293 0.00001 0.00000 0.00031 0.00031 1.68324 A10 1.27478 -0.00001 0.00000 -0.00029 -0.00029 1.27449 A11 2.07684 0.00002 0.00000 0.00023 0.00023 2.07707 A12 2.07463 0.00000 0.00000 0.00018 0.00018 2.07481 A13 1.77782 -0.00001 0.00000 -0.00021 -0.00021 1.77760 A14 1.98661 -0.00001 0.00000 -0.00011 -0.00011 1.98650 A15 1.75542 -0.00001 0.00000 -0.00021 -0.00021 1.75521 A16 1.68330 0.00000 0.00000 -0.00013 -0.00013 1.68317 A17 1.21359 0.00000 0.00000 0.00015 0.00015 1.21374 A18 2.06286 -0.00002 0.00000 -0.00008 -0.00008 2.06278 A19 2.06282 0.00000 0.00000 -0.00004 -0.00004 2.06278 A20 2.10302 0.00002 0.00000 0.00020 0.00020 2.10322 A21 1.77774 -0.00001 0.00000 -0.00008 -0.00008 1.77766 A22 1.75527 0.00000 0.00000 0.00001 0.00001 1.75529 A23 1.68293 0.00001 0.00000 0.00031 0.00031 1.68324 A24 2.07705 0.00001 0.00000 -0.00002 -0.00002 2.07703 A25 2.07492 -0.00001 0.00000 -0.00018 -0.00018 2.07474 A26 1.98643 0.00000 0.00000 0.00007 0.00007 1.98649 A27 1.27478 -0.00001 0.00000 -0.00029 -0.00029 1.27449 A28 1.77782 -0.00001 0.00000 -0.00021 -0.00021 1.77760 A29 1.75542 -0.00001 0.00000 -0.00021 -0.00021 1.75521 A30 1.68330 0.00000 0.00000 -0.00013 -0.00013 1.68317 A31 2.07684 0.00002 0.00000 0.00023 0.00023 2.07707 A32 2.07463 0.00000 0.00000 0.00018 0.00018 2.07481 A33 1.98661 -0.00001 0.00000 -0.00011 -0.00011 1.98650 A34 1.21359 0.00000 0.00000 0.00015 0.00015 1.21374 D1 0.31566 0.00000 0.00000 -0.00004 -0.00004 0.31562 D2 2.87121 -0.00001 0.00000 -0.00025 -0.00025 2.87096 D3 -1.59220 0.00000 0.00000 0.00001 0.00001 -1.59220 D4 3.10247 0.00001 0.00000 0.00019 0.00019 3.10265 D5 -0.62517 0.00000 0.00000 -0.00002 -0.00002 -0.62519 D6 1.19460 0.00001 0.00000 0.00024 0.00024 1.19483 D7 -0.31583 0.00001 0.00000 0.00035 0.00035 -0.31548 D8 -2.87085 0.00000 0.00000 -0.00017 -0.00017 -2.87103 D9 1.59217 0.00000 0.00000 0.00005 0.00005 1.59223 D10 -3.10264 0.00000 0.00000 0.00013 0.00013 -3.10251 D11 0.62552 -0.00001 0.00000 -0.00039 -0.00039 0.62513 D12 -1.19464 -0.00001 0.00000 -0.00017 -0.00017 -1.19480 D13 2.24446 0.00000 0.00000 0.00008 0.00008 2.24454 D14 -1.45421 0.00000 0.00000 -0.00014 -0.00014 -1.45435 D15 0.37078 0.00000 0.00000 0.00004 0.00004 0.37082 D16 -0.95951 0.00001 0.00000 0.00010 0.00010 -0.95941 D17 -3.10440 0.00000 0.00000 0.00000 0.00000 -3.10440 D18 1.15836 0.00001 0.00000 0.00019 0.00019 1.15855 D19 -3.10455 0.00001 0.00000 0.00014 0.00014 -3.10441 D20 1.03374 0.00000 0.00000 0.00004 0.00004 1.03378 D21 -0.98669 0.00001 0.00000 0.00024 0.00024 -0.98645 D22 1.15853 0.00000 0.00000 -0.00001 -0.00001 1.15852 D23 -0.98637 -0.00001 0.00000 -0.00011 -0.00011 -0.98647 D24 -3.00679 0.00000 0.00000 0.00008 0.00008 -3.00671 D25 -0.80611 -0.00001 0.00000 -0.00007 -0.00007 -0.80618 D26 1.53780 -0.00001 0.00000 -0.00026 -0.00026 1.53754 D27 -2.16225 0.00000 0.00000 0.00032 0.00032 -2.16192 D28 -0.38263 0.00000 0.00000 0.00004 0.00004 -0.38258 D29 0.95951 -0.00001 0.00000 -0.00010 -0.00010 0.95941 D30 3.10455 -0.00001 0.00000 -0.00014 -0.00014 3.10441 D31 -1.15853 0.00000 0.00000 0.00001 0.00001 -1.15852 D32 3.10440 0.00000 0.00000 0.00000 0.00000 3.10440 D33 -1.03374 0.00000 0.00000 -0.00004 -0.00004 -1.03378 D34 0.98637 0.00001 0.00000 0.00011 0.00011 0.98647 D35 -1.15836 -0.00001 0.00000 -0.00019 -0.00019 -1.15855 D36 0.98669 -0.00001 0.00000 -0.00024 -0.00024 0.98645 D37 3.00679 0.00000 0.00000 -0.00008 -0.00008 3.00671 D38 0.80611 0.00001 0.00000 0.00007 0.00007 0.80618 D39 1.59220 0.00000 0.00000 -0.00001 -0.00001 1.59220 D40 -0.31566 0.00000 0.00000 0.00004 0.00004 -0.31562 D41 -2.87121 0.00001 0.00000 0.00025 0.00025 -2.87096 D42 -1.19460 -0.00001 0.00000 -0.00024 -0.00024 -1.19483 D43 -3.10247 -0.00001 0.00000 -0.00019 -0.00019 -3.10265 D44 0.62517 0.00000 0.00000 0.00002 0.00002 0.62519 D45 -1.59217 0.00000 0.00000 -0.00005 -0.00005 -1.59223 D46 0.31583 -0.00001 0.00000 -0.00035 -0.00035 0.31548 D47 2.87085 0.00000 0.00000 0.00017 0.00017 2.87103 D48 1.19464 0.00001 0.00000 0.00017 0.00017 1.19480 D49 3.10264 0.00000 0.00000 -0.00013 -0.00013 3.10251 D50 -0.62552 0.00001 0.00000 0.00039 0.00039 -0.62513 D51 -0.37078 0.00000 0.00000 -0.00004 -0.00004 -0.37082 D52 -2.24446 0.00000 0.00000 -0.00008 -0.00008 -2.24454 D53 1.45421 0.00000 0.00000 0.00014 0.00014 1.45435 D54 0.38263 0.00000 0.00000 -0.00004 -0.00004 0.38258 D55 -1.53780 0.00001 0.00000 0.00026 0.00026 -1.53754 D56 2.16225 0.00000 0.00000 -0.00032 -0.00032 2.16192 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000334 0.001800 YES RMS Displacement 0.000121 0.001200 YES Predicted change in Energy=-6.349896D-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) 1.3893 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3893 -DE/DX = 0.0 ! ! R4 R(3,4) 1.076 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0742 -DE/DX = 0.0 ! ! R6 R(3,14) 2.0202 -DE/DX = 0.0 ! ! R7 R(5,15) 2.5453 -DE/DX = 0.0 ! ! R8 R(6,7) 1.076 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0742 -DE/DX = 0.0 ! ! R10 R(6,11) 2.0202 -DE/DX = 0.0 ! ! R11 R(7,13) 2.5453 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0758 -DE/DX = 0.0 ! ! R13 R(9,11) 1.3893 -DE/DX = 0.0 ! ! R14 R(9,14) 1.3893 -DE/DX = 0.0 ! ! R15 R(11,12) 1.076 -DE/DX = 0.0 ! ! R16 R(11,13) 1.0742 -DE/DX = 0.0 ! ! R17 R(14,15) 1.076 -DE/DX = 0.0 ! ! R18 R(14,16) 1.0742 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1933 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.1907 -DE/DX = 0.0 ! ! A3 A(3,1,6) 120.4942 -DE/DX = 0.0 ! ! A4 A(1,3,4) 119.0062 -DE/DX = 0.0 ! ! A5 A(1,3,5) 118.884 -DE/DX = 0.0 ! ! A6 A(1,3,14) 101.8573 -DE/DX = 0.0 ! ! A7 A(4,3,5) 113.8138 -DE/DX = 0.0 ! ! A8 A(4,3,14) 100.5697 -DE/DX = 0.0 ! ! A9 A(5,3,14) 96.4247 -DE/DX = 0.0 ! ! A10 A(3,5,15) 73.0394 -DE/DX = 0.0 ! ! A11 A(1,6,7) 118.9939 -DE/DX = 0.0 ! ! A12 A(1,6,8) 118.8674 -DE/DX = 0.0 ! ! A13 A(1,6,11) 101.8615 -DE/DX = 0.0 ! ! A14 A(7,6,8) 113.8243 -DE/DX = 0.0 ! ! A15 A(7,6,11) 100.5781 -DE/DX = 0.0 ! ! A16 A(8,6,11) 96.4461 -DE/DX = 0.0 ! ! A17 A(6,7,13) 69.5336 -DE/DX = 0.0 ! ! A18 A(10,9,11) 118.1933 -DE/DX = 0.0 ! ! A19 A(10,9,14) 118.1907 -DE/DX = 0.0 ! ! A20 A(11,9,14) 120.4942 -DE/DX = 0.0 ! ! A21 A(6,11,9) 101.8573 -DE/DX = 0.0 ! ! A22 A(6,11,12) 100.5697 -DE/DX = 0.0 ! ! A23 A(6,11,13) 96.4247 -DE/DX = 0.0 ! ! A24 A(9,11,12) 119.0062 -DE/DX = 0.0 ! ! A25 A(9,11,13) 118.884 -DE/DX = 0.0 ! ! A26 A(12,11,13) 113.8138 -DE/DX = 0.0 ! ! A27 A(7,13,11) 73.0394 -DE/DX = 0.0 ! ! A28 A(3,14,9) 101.8615 -DE/DX = 0.0 ! ! A29 A(3,14,15) 100.5781 -DE/DX = 0.0 ! ! A30 A(3,14,16) 96.4461 -DE/DX = 0.0 ! ! A31 A(9,14,15) 118.9939 -DE/DX = 0.0 ! ! A32 A(9,14,16) 118.8674 -DE/DX = 0.0 ! ! A33 A(15,14,16) 113.8243 -DE/DX = 0.0 ! ! A34 A(5,15,14) 69.5336 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 18.086 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 164.5085 -DE/DX = 0.0 ! ! D3 D(2,1,3,14) -91.2266 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) 177.7582 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) -35.8194 -DE/DX = 0.0 ! ! D6 D(6,1,3,14) 68.4455 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) -18.0956 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) -164.4879 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 91.2249 -DE/DX = 0.0 ! ! D10 D(3,1,6,7) -177.7682 -DE/DX = 0.0 ! ! D11 D(3,1,6,8) 35.8395 -DE/DX = 0.0 ! ! D12 D(3,1,6,11) -68.4477 -DE/DX = 0.0 ! ! D13 D(1,3,5,15) 128.5981 -DE/DX = 0.0 ! ! D14 D(4,3,5,15) -83.3199 -DE/DX = 0.0 ! ! D15 D(14,3,5,15) 21.2444 -DE/DX = 0.0 ! ! D16 D(1,3,14,9) -54.9756 -DE/DX = 0.0 ! ! D17 D(1,3,14,15) -177.869 -DE/DX = 0.0 ! ! D18 D(1,3,14,16) 66.3692 -DE/DX = 0.0 ! ! D19 D(4,3,14,9) -177.8777 -DE/DX = 0.0 ! ! D20 D(4,3,14,15) 59.2289 -DE/DX = 0.0 ! ! D21 D(4,3,14,16) -56.5329 -DE/DX = 0.0 ! ! D22 D(5,3,14,9) 66.3788 -DE/DX = 0.0 ! ! D23 D(5,3,14,15) -56.5146 -DE/DX = 0.0 ! ! D24 D(5,3,14,16) -172.2764 -DE/DX = 0.0 ! ! D25 D(3,5,15,14) -46.1865 -DE/DX = 0.0 ! ! D26 D(1,6,7,13) 88.1096 -DE/DX = 0.0 ! ! D27 D(8,6,7,13) -123.8875 -DE/DX = 0.0 ! ! D28 D(11,6,7,13) -21.9228 -DE/DX = 0.0 ! ! D29 D(1,6,11,9) 54.9756 -DE/DX = 0.0 ! ! D30 D(1,6,11,12) 177.8777 -DE/DX = 0.0 ! ! D31 D(1,6,11,13) -66.3788 -DE/DX = 0.0 ! ! D32 D(7,6,11,9) 177.869 -DE/DX = 0.0 ! ! D33 D(7,6,11,12) -59.2289 -DE/DX = 0.0 ! ! D34 D(7,6,11,13) 56.5146 -DE/DX = 0.0 ! ! D35 D(8,6,11,9) -66.3692 -DE/DX = 0.0 ! ! D36 D(8,6,11,12) 56.5329 -DE/DX = 0.0 ! ! D37 D(8,6,11,13) 172.2764 -DE/DX = 0.0 ! ! D38 D(6,7,13,11) 46.1865 -DE/DX = 0.0 ! ! D39 D(10,9,11,6) 91.2266 -DE/DX = 0.0 ! ! D40 D(10,9,11,12) -18.086 -DE/DX = 0.0 ! ! D41 D(10,9,11,13) -164.5085 -DE/DX = 0.0 ! ! D42 D(14,9,11,6) -68.4455 -DE/DX = 0.0 ! ! D43 D(14,9,11,12) -177.7582 -DE/DX = 0.0 ! ! D44 D(14,9,11,13) 35.8194 -DE/DX = 0.0 ! ! D45 D(10,9,14,3) -91.2249 -DE/DX = 0.0 ! ! D46 D(10,9,14,15) 18.0956 -DE/DX = 0.0 ! ! D47 D(10,9,14,16) 164.4879 -DE/DX = 0.0 ! ! D48 D(11,9,14,3) 68.4477 -DE/DX = 0.0 ! ! D49 D(11,9,14,15) 177.7682 -DE/DX = 0.0 ! ! D50 D(11,9,14,16) -35.8395 -DE/DX = 0.0 ! ! D51 D(6,11,13,7) -21.2444 -DE/DX = 0.0 ! ! D52 D(9,11,13,7) -128.5981 -DE/DX = 0.0 ! ! D53 D(12,11,13,7) 83.3199 -DE/DX = 0.0 ! ! D54 D(3,14,15,5) 21.9228 -DE/DX = 0.0 ! ! D55 D(9,14,15,5) -88.1096 -DE/DX = 0.0 ! ! D56 D(16,14,15,5) 123.8875 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.079872 0.901492 -0.306044 2 1 0 -1.369649 1.134186 -1.315666 3 6 0 0.022867 1.556527 0.227848 4 1 0 0.370029 2.460731 -0.240854 5 1 0 0.176262 1.532473 1.290802 6 6 0 -1.526025 -0.292726 0.246128 7 1 0 -2.359920 -0.798226 -0.208688 8 1 0 -1.465262 -0.426749 1.310232 9 6 0 1.079872 -0.901492 0.306044 10 1 0 1.369649 -1.134186 1.315666 11 6 0 -0.022867 -1.556527 -0.227848 12 1 0 -0.370029 -2.460731 0.240854 13 1 0 -0.176262 -1.532473 -1.290802 14 6 0 1.526025 0.292726 -0.246128 15 1 0 2.359920 0.798226 0.208688 16 1 0 1.465262 0.426749 -1.310232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075850 0.000000 3 C 1.389297 2.121298 0.000000 4 H 2.130185 2.437503 1.076005 0.000000 5 H 2.127423 3.056493 1.074235 1.801438 0.000000 6 C 1.389282 2.121257 2.412289 3.378416 2.705638 7 H 2.130034 2.437263 3.378328 4.251406 3.756707 8 H 2.127228 3.056304 2.705451 3.756554 2.556077 9 C 2.879219 3.574085 2.676796 3.479586 2.776769 10 H 3.574085 4.424158 3.199548 4.042947 2.921620 11 C 2.676796 3.199548 3.146563 4.036446 3.447880 12 H 3.479586 4.042947 4.036446 5.000052 4.164913 13 H 2.776769 2.921620 3.447880 4.164913 4.022792 14 C 2.676731 3.199515 2.020231 2.456950 2.391859 15 H 3.479624 4.043045 2.457072 2.631668 2.545280 16 H 2.776955 2.921852 2.392194 2.545621 3.106368 6 7 8 9 10 6 C 0.000000 7 H 1.075997 0.000000 8 H 1.074230 1.801534 0.000000 9 C 2.676731 3.479624 2.776955 0.000000 10 H 3.199515 4.043045 2.921852 1.075850 0.000000 11 C 2.020231 2.457072 2.392194 1.389297 2.121298 12 H 2.456950 2.631668 2.545621 2.130185 2.437503 13 H 2.391859 2.545280 3.106368 2.127423 3.056493 14 C 3.146439 4.036353 3.447854 1.389282 2.121257 15 H 4.036353 4.999975 4.164850 2.130034 2.437263 16 H 3.447854 4.164850 4.022842 2.127228 3.056304 11 12 13 14 15 11 C 0.000000 12 H 1.076005 0.000000 13 H 1.074235 1.801438 0.000000 14 C 2.412289 3.378416 2.705638 0.000000 15 H 3.378328 4.251406 3.756707 1.075997 0.000000 16 H 2.705451 3.756554 2.556077 1.074230 1.801534 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.079872 0.901492 -0.306044 2 1 0 -1.369649 1.134186 -1.315666 3 6 0 0.022867 1.556527 0.227848 4 1 0 0.370029 2.460731 -0.240854 5 1 0 0.176262 1.532473 1.290802 6 6 0 -1.526025 -0.292726 0.246128 7 1 0 -2.359920 -0.798226 -0.208688 8 1 0 -1.465262 -0.426749 1.310232 9 6 0 1.079872 -0.901492 0.306044 10 1 0 1.369649 -1.134186 1.315666 11 6 0 -0.022867 -1.556527 -0.227848 12 1 0 -0.370029 -2.460731 0.240854 13 1 0 -0.176262 -1.532473 -1.290802 14 6 0 1.526025 0.292726 -0.246128 15 1 0 2.359920 0.798226 0.208688 16 1 0 1.465262 0.426749 -1.310232 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5909304 4.0338842 2.4717525 ********************************************************************** 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 -11.17000 -11.16992 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10055 -1.03225 -0.95524 -0.87202 Alpha occ. eigenvalues -- -0.76461 -0.74765 -0.65470 -0.63081 -0.60684 Alpha occ. eigenvalues -- -0.57221 -0.52886 -0.50795 -0.50754 -0.50295 Alpha occ. eigenvalues -- -0.47902 -0.33716 -0.28104 Alpha virt. eigenvalues -- 0.14409 0.20684 0.28002 0.28799 0.30970 Alpha virt. eigenvalues -- 0.32785 0.33096 0.34113 0.37755 0.38023 Alpha virt. eigenvalues -- 0.38456 0.38824 0.41868 0.53023 0.53983 Alpha virt. eigenvalues -- 0.57306 0.57353 0.88001 0.88845 0.89373 Alpha virt. eigenvalues -- 0.93600 0.97947 0.98263 1.06954 1.07131 Alpha virt. eigenvalues -- 1.07494 1.09164 1.12129 1.14699 1.20026 Alpha virt. eigenvalues -- 1.26122 1.28948 1.29575 1.31544 1.33175 Alpha virt. eigenvalues -- 1.34293 1.38374 1.40631 1.41956 1.43378 Alpha virt. eigenvalues -- 1.45968 1.48850 1.61266 1.62726 1.67697 Alpha virt. eigenvalues -- 1.77725 1.95857 2.00055 2.28248 2.30811 Alpha virt. eigenvalues -- 2.75422 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303755 0.407696 0.438453 -0.044478 -0.049702 0.438408 2 H 0.407696 0.468735 -0.042376 -0.002378 0.002273 -0.042383 3 C 0.438453 -0.042376 5.373205 0.387633 0.397079 -0.112879 4 H -0.044478 -0.002378 0.387633 0.471774 -0.024081 0.003387 5 H -0.049702 0.002273 0.397079 -0.024081 0.474382 0.000555 6 C 0.438408 -0.042383 -0.112879 0.003387 0.000555 5.373304 7 H -0.044499 -0.002380 0.003388 -0.000062 -0.000042 0.387643 8 H -0.049733 0.002275 0.000553 -0.000042 0.001854 0.397086 9 C -0.052639 0.000010 -0.055813 0.001084 -0.006392 -0.055825 10 H 0.000010 0.000004 0.000217 -0.000016 0.000398 0.000216 11 C -0.055813 0.000217 -0.018451 0.000187 0.000461 0.093317 12 H 0.001084 -0.000016 0.000187 0.000000 -0.000011 -0.010556 13 H -0.006392 0.000398 0.000461 -0.000011 -0.000005 -0.021030 14 C -0.055825 0.000216 0.093317 -0.010556 -0.021030 -0.018457 15 H 0.001084 -0.000016 -0.010556 -0.000292 -0.000564 0.000187 16 H -0.006390 0.000398 -0.021012 -0.000564 0.000960 0.000461 7 8 9 10 11 12 1 C -0.044499 -0.049733 -0.052639 0.000010 -0.055813 0.001084 2 H -0.002380 0.002275 0.000010 0.000004 0.000217 -0.000016 3 C 0.003388 0.000553 -0.055813 0.000217 -0.018451 0.000187 4 H -0.000062 -0.000042 0.001084 -0.000016 0.000187 0.000000 5 H -0.000042 0.001854 -0.006392 0.000398 0.000461 -0.000011 6 C 0.387643 0.397086 -0.055825 0.000216 0.093317 -0.010556 7 H 0.471786 -0.024069 0.001084 -0.000016 -0.010556 -0.000292 8 H -0.024069 0.474386 -0.006390 0.000398 -0.021012 -0.000564 9 C 0.001084 -0.006390 5.303755 0.407696 0.438453 -0.044478 10 H -0.000016 0.000398 0.407696 0.468735 -0.042376 -0.002378 11 C -0.010556 -0.021012 0.438453 -0.042376 5.373205 0.387633 12 H -0.000292 -0.000564 -0.044478 -0.002378 0.387633 0.471774 13 H -0.000564 0.000960 -0.049702 0.002273 0.397079 -0.024081 14 C 0.000187 0.000461 0.438408 -0.042383 -0.112879 0.003387 15 H 0.000000 -0.000011 -0.044499 -0.002380 0.003388 -0.000062 16 H -0.000011 -0.000005 -0.049733 0.002275 0.000553 -0.000042 13 14 15 16 1 C -0.006392 -0.055825 0.001084 -0.006390 2 H 0.000398 0.000216 -0.000016 0.000398 3 C 0.000461 0.093317 -0.010556 -0.021012 4 H -0.000011 -0.010556 -0.000292 -0.000564 5 H -0.000005 -0.021030 -0.000564 0.000960 6 C -0.021030 -0.018457 0.000187 0.000461 7 H -0.000564 0.000187 0.000000 -0.000011 8 H 0.000960 0.000461 -0.000011 -0.000005 9 C -0.049702 0.438408 -0.044499 -0.049733 10 H 0.002273 -0.042383 -0.002380 0.002275 11 C 0.397079 -0.112879 0.003388 0.000553 12 H -0.024081 0.003387 -0.000062 -0.000042 13 H 0.474382 0.000555 -0.000042 0.001854 14 C 0.000555 5.373304 0.387643 0.397086 15 H -0.000042 0.387643 0.471786 -0.024069 16 H 0.001854 0.397086 -0.024069 0.474386 Mulliken charges: 1 1 C -0.225021 2 H 0.207327 3 C -0.433407 4 H 0.218414 5 H 0.223863 6 C -0.433432 7 H 0.218403 8 H 0.223852 9 C -0.225021 10 H 0.207327 11 C -0.433407 12 H 0.218414 13 H 0.223863 14 C -0.433432 15 H 0.218403 16 H 0.223852 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017693 3 C 0.008870 6 C 0.008823 9 C -0.017693 11 C 0.008870 14 C 0.008823 Electronic spatial extent (au): = 569.8678 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= -40.8067 YY= -39.2907 ZZ= -36.7978 XY= 4.3397 XZ= 1.4314 YZ= -1.2091 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.8416 YY= -0.3257 ZZ= 2.1672 XY= 4.3397 XZ= 1.4314 YZ= -1.2091 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= -354.5996 YYYY= -337.8246 ZZZZ= -86.4006 XXXY= 25.8679 XXXZ= 7.8122 YYYX= 22.0738 YYYZ= -5.4678 ZZZX= 0.5534 ZZZY= 0.7184 XXYY= -122.2908 XXZZ= -71.2958 YYZZ= -70.4376 XXYZ= -1.8427 YYXZ= 2.5781 ZZXY= 2.1487 N-N= 2.317630777226D+02 E-N=-1.001866966324D+03 KE= 2.312268443153D+02 Symmetry AG KE= 1.142144685610D+02 Symmetry AU KE= 1.170123757543D+02 1|1| IMPERIAL COLLEGE-CHWS-270|FTS|RHF|3-21G|C6H10|SA4213|07-Dec-2015| 0||# opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity integral= grid=ultrafine||chair_guess_ts_Ci_optfreq_HF321G SA4213TS||0,1|C,-1.07 98722132,0.9014924885,-0.3060442862|H,-1.3696490805,1.1341860079,-1.31 56658514|C,0.0228670187,1.5565271742,0.2278477193|H,0.3700290022,2.460 7309386,-0.2408543673|H,0.1762620495,1.5324732852,1.2908021914|C,-1.52 60251109,-0.2927257803,0.2461284771|H,-2.3599198848,-0.7982261912,-0.2 086884683|H,-1.4652619602,-0.4267486577,1.310231576|C,1.0798722132,-0. 9014924885,0.3060442862|H,1.3696490805,-1.1341860079,1.3156658514|C,-0 .0228670187,-1.5565271742,-0.2278477193|H,-0.3700290022,-2.4607309386, 0.2408543673|H,-0.1762620495,-1.5324732852,-1.2908021914|C,1.526025110 9,0.2927257803,-0.2461284771|H,2.3599198848,0.7982261912,0.2086884683| H,1.4652619602,0.4267486577,-1.310231576||Version=EM64W-G09RevD.01|Sta te=1-AG|HF=-231.6193224|RMSD=2.535e-009|RMSF=2.138e-005|Dipole=0.,0.,0 .|Quadrupole=-1.3691677,-0.242125,1.6112926,3.2264654,1.0642367,-0.898 9513|PG=CI [X(C6H10)]||@ The best way to pay for a lovely moment is to enjoy it. -- Richard Bach Job cpu time: 0 days 0 hours 0 minutes 24.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 07 16:23:30 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Tutorial\2 Chair\2b\chair_guess_ts_Ci_optfreq_HF321G SA4213TS.chk" ----------------------------------------- chair_guess_ts_Ci_optfreq_HF321G SA4213TS ----------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.0798722132,0.9014924885,-0.3060442862 H,0,-1.3696490805,1.1341860079,-1.3156658514 C,0,0.0228670187,1.5565271742,0.2278477193 H,0,0.3700290022,2.4607309386,-0.2408543673 H,0,0.1762620495,1.5324732852,1.2908021914 C,0,-1.5260251109,-0.2927257803,0.2461284771 H,0,-2.3599198848,-0.7982261912,-0.2086884683 H,0,-1.4652619602,-0.4267486577,1.310231576 C,0,1.0798722132,-0.9014924885,0.3060442862 H,0,1.3696490805,-1.1341860079,1.3156658514 C,0,-0.0228670187,-1.5565271742,-0.2278477193 H,0,-0.3700290022,-2.4607309386,0.2408543673 H,0,-0.1762620495,-1.5324732852,-1.2908021914 C,0,1.5260251109,0.2927257803,-0.2461284771 H,0,2.3599198848,0.7982261912,0.2086884683 H,0,1.4652619602,0.4267486577,-1.310231576 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) 1.3893 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3893 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.076 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.0742 calculate D2E/DX2 analytically ! ! R6 R(3,14) 2.0202 calculate D2E/DX2 analytically ! ! R7 R(5,15) 2.5453 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.076 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0742 calculate D2E/DX2 analytically ! ! R10 R(6,11) 2.0202 calculate D2E/DX2 analytically ! ! R11 R(7,13) 2.5453 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.0758 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.3893 calculate D2E/DX2 analytically ! ! R14 R(9,14) 1.3893 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.076 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.0742 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.076 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.0742 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.1933 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 118.1907 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 120.4942 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 119.0062 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 118.884 calculate D2E/DX2 analytically ! ! A6 A(1,3,14) 101.8573 calculate D2E/DX2 analytically ! ! A7 A(4,3,5) 113.8138 calculate D2E/DX2 analytically ! ! A8 A(4,3,14) 100.5697 calculate D2E/DX2 analytically ! ! A9 A(5,3,14) 96.4247 calculate D2E/DX2 analytically ! ! A10 A(3,5,15) 73.0394 calculate D2E/DX2 analytically ! ! A11 A(1,6,7) 118.9939 calculate D2E/DX2 analytically ! ! A12 A(1,6,8) 118.8674 calculate D2E/DX2 analytically ! ! A13 A(1,6,11) 101.8615 calculate D2E/DX2 analytically ! ! A14 A(7,6,8) 113.8243 calculate D2E/DX2 analytically ! ! A15 A(7,6,11) 100.5781 calculate D2E/DX2 analytically ! ! A16 A(8,6,11) 96.4461 calculate D2E/DX2 analytically ! ! A17 A(6,7,13) 69.5336 calculate D2E/DX2 analytically ! ! A18 A(10,9,11) 118.1933 calculate D2E/DX2 analytically ! ! A19 A(10,9,14) 118.1907 calculate D2E/DX2 analytically ! ! A20 A(11,9,14) 120.4942 calculate D2E/DX2 analytically ! ! A21 A(6,11,9) 101.8573 calculate D2E/DX2 analytically ! ! A22 A(6,11,12) 100.5697 calculate D2E/DX2 analytically ! ! A23 A(6,11,13) 96.4247 calculate D2E/DX2 analytically ! ! A24 A(9,11,12) 119.0062 calculate D2E/DX2 analytically ! ! A25 A(9,11,13) 118.884 calculate D2E/DX2 analytically ! ! A26 A(12,11,13) 113.8138 calculate D2E/DX2 analytically ! ! A27 A(7,13,11) 73.0394 calculate D2E/DX2 analytically ! ! A28 A(3,14,9) 101.8615 calculate D2E/DX2 analytically ! ! A29 A(3,14,15) 100.5781 calculate D2E/DX2 analytically ! ! A30 A(3,14,16) 96.4461 calculate D2E/DX2 analytically ! ! A31 A(9,14,15) 118.9939 calculate D2E/DX2 analytically ! ! A32 A(9,14,16) 118.8674 calculate D2E/DX2 analytically ! ! A33 A(15,14,16) 113.8243 calculate D2E/DX2 analytically ! ! A34 A(5,15,14) 69.5336 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 18.086 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 164.5085 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,14) -91.2266 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,4) 177.7582 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,5) -35.8194 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,14) 68.4455 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) -18.0956 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,8) -164.4879 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) 91.2249 calculate D2E/DX2 analytically ! ! D10 D(3,1,6,7) -177.7682 calculate D2E/DX2 analytically ! ! D11 D(3,1,6,8) 35.8395 calculate D2E/DX2 analytically ! ! D12 D(3,1,6,11) -68.4477 calculate D2E/DX2 analytically ! ! D13 D(1,3,5,15) 128.5981 calculate D2E/DX2 analytically ! ! D14 D(4,3,5,15) -83.3199 calculate D2E/DX2 analytically ! ! D15 D(14,3,5,15) 21.2444 calculate D2E/DX2 analytically ! ! D16 D(1,3,14,9) -54.9756 calculate D2E/DX2 analytically ! ! D17 D(1,3,14,15) -177.869 calculate D2E/DX2 analytically ! ! D18 D(1,3,14,16) 66.3692 calculate D2E/DX2 analytically ! ! D19 D(4,3,14,9) -177.8777 calculate D2E/DX2 analytically ! ! D20 D(4,3,14,15) 59.2289 calculate D2E/DX2 analytically ! ! D21 D(4,3,14,16) -56.5329 calculate D2E/DX2 analytically ! ! D22 D(5,3,14,9) 66.3788 calculate D2E/DX2 analytically ! ! D23 D(5,3,14,15) -56.5146 calculate D2E/DX2 analytically ! ! D24 D(5,3,14,16) -172.2764 calculate D2E/DX2 analytically ! ! D25 D(3,5,15,14) -46.1865 calculate D2E/DX2 analytically ! ! D26 D(1,6,7,13) 88.1096 calculate D2E/DX2 analytically ! ! D27 D(8,6,7,13) -123.8875 calculate D2E/DX2 analytically ! ! D28 D(11,6,7,13) -21.9228 calculate D2E/DX2 analytically ! ! D29 D(1,6,11,9) 54.9756 calculate D2E/DX2 analytically ! ! D30 D(1,6,11,12) 177.8777 calculate D2E/DX2 analytically ! ! D31 D(1,6,11,13) -66.3788 calculate D2E/DX2 analytically ! ! D32 D(7,6,11,9) 177.869 calculate D2E/DX2 analytically ! ! D33 D(7,6,11,12) -59.2289 calculate D2E/DX2 analytically ! ! D34 D(7,6,11,13) 56.5146 calculate D2E/DX2 analytically ! ! D35 D(8,6,11,9) -66.3692 calculate D2E/DX2 analytically ! ! D36 D(8,6,11,12) 56.5329 calculate D2E/DX2 analytically ! ! D37 D(8,6,11,13) 172.2764 calculate D2E/DX2 analytically ! ! D38 D(6,7,13,11) 46.1865 calculate D2E/DX2 analytically ! ! D39 D(10,9,11,6) 91.2266 calculate D2E/DX2 analytically ! ! D40 D(10,9,11,12) -18.086 calculate D2E/DX2 analytically ! ! D41 D(10,9,11,13) -164.5085 calculate D2E/DX2 analytically ! ! D42 D(14,9,11,6) -68.4455 calculate D2E/DX2 analytically ! ! D43 D(14,9,11,12) -177.7582 calculate D2E/DX2 analytically ! ! D44 D(14,9,11,13) 35.8194 calculate D2E/DX2 analytically ! ! D45 D(10,9,14,3) -91.2249 calculate D2E/DX2 analytically ! ! D46 D(10,9,14,15) 18.0956 calculate D2E/DX2 analytically ! ! D47 D(10,9,14,16) 164.4879 calculate D2E/DX2 analytically ! ! D48 D(11,9,14,3) 68.4477 calculate D2E/DX2 analytically ! ! D49 D(11,9,14,15) 177.7682 calculate D2E/DX2 analytically ! ! D50 D(11,9,14,16) -35.8395 calculate D2E/DX2 analytically ! ! D51 D(6,11,13,7) -21.2444 calculate D2E/DX2 analytically ! ! D52 D(9,11,13,7) -128.5981 calculate D2E/DX2 analytically ! ! D53 D(12,11,13,7) 83.3199 calculate D2E/DX2 analytically ! ! D54 D(3,14,15,5) 21.9228 calculate D2E/DX2 analytically ! ! D55 D(9,14,15,5) -88.1096 calculate D2E/DX2 analytically ! ! D56 D(16,14,15,5) 123.8875 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 -1.079872 0.901492 -0.306044 2 1 0 -1.369649 1.134186 -1.315666 3 6 0 0.022867 1.556527 0.227848 4 1 0 0.370029 2.460731 -0.240854 5 1 0 0.176262 1.532473 1.290802 6 6 0 -1.526025 -0.292726 0.246128 7 1 0 -2.359920 -0.798226 -0.208688 8 1 0 -1.465262 -0.426749 1.310232 9 6 0 1.079872 -0.901492 0.306044 10 1 0 1.369649 -1.134186 1.315666 11 6 0 -0.022867 -1.556527 -0.227848 12 1 0 -0.370029 -2.460731 0.240854 13 1 0 -0.176262 -1.532473 -1.290802 14 6 0 1.526025 0.292726 -0.246128 15 1 0 2.359920 0.798226 0.208688 16 1 0 1.465262 0.426749 -1.310232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075850 0.000000 3 C 1.389297 2.121298 0.000000 4 H 2.130185 2.437503 1.076005 0.000000 5 H 2.127423 3.056493 1.074235 1.801438 0.000000 6 C 1.389282 2.121257 2.412289 3.378416 2.705638 7 H 2.130034 2.437263 3.378328 4.251406 3.756707 8 H 2.127228 3.056304 2.705451 3.756554 2.556077 9 C 2.879219 3.574085 2.676796 3.479586 2.776769 10 H 3.574085 4.424158 3.199548 4.042947 2.921620 11 C 2.676796 3.199548 3.146563 4.036446 3.447880 12 H 3.479586 4.042947 4.036446 5.000052 4.164913 13 H 2.776769 2.921620 3.447880 4.164913 4.022792 14 C 2.676731 3.199515 2.020231 2.456950 2.391859 15 H 3.479624 4.043045 2.457072 2.631668 2.545280 16 H 2.776955 2.921852 2.392194 2.545621 3.106368 6 7 8 9 10 6 C 0.000000 7 H 1.075997 0.000000 8 H 1.074230 1.801534 0.000000 9 C 2.676731 3.479624 2.776955 0.000000 10 H 3.199515 4.043045 2.921852 1.075850 0.000000 11 C 2.020231 2.457072 2.392194 1.389297 2.121298 12 H 2.456950 2.631668 2.545621 2.130185 2.437503 13 H 2.391859 2.545280 3.106368 2.127423 3.056493 14 C 3.146439 4.036353 3.447854 1.389282 2.121257 15 H 4.036353 4.999975 4.164850 2.130034 2.437263 16 H 3.447854 4.164850 4.022842 2.127228 3.056304 11 12 13 14 15 11 C 0.000000 12 H 1.076005 0.000000 13 H 1.074235 1.801438 0.000000 14 C 2.412289 3.378416 2.705638 0.000000 15 H 3.378328 4.251406 3.756707 1.075997 0.000000 16 H 2.705451 3.756554 2.556077 1.074230 1.801534 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.079872 0.901492 -0.306044 2 1 0 -1.369649 1.134186 -1.315666 3 6 0 0.022867 1.556527 0.227848 4 1 0 0.370029 2.460731 -0.240854 5 1 0 0.176262 1.532473 1.290802 6 6 0 -1.526025 -0.292726 0.246128 7 1 0 -2.359920 -0.798226 -0.208688 8 1 0 -1.465262 -0.426749 1.310232 9 6 0 1.079872 -0.901492 0.306044 10 1 0 1.369649 -1.134186 1.315666 11 6 0 -0.022867 -1.556527 -0.227848 12 1 0 -0.370029 -2.460731 0.240854 13 1 0 -0.176262 -1.532473 -1.290802 14 6 0 1.526025 0.292726 -0.246128 15 1 0 2.359920 0.798226 0.208688 16 1 0 1.465262 0.426749 -1.310232 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5909304 4.0338842 2.4717525 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 231.7630777226 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Tutorial\2 Chair\2b\chair_guess_ts_Ci_optfreq_HF321G SA4213TS.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) = -231.619322421 A.U. after 1 cycles NFock= 1 Conv=0.40D-09 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in 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= 2.70D+01 2.57D+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= 2.45D+00 3.93D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.68D-01 1.63D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 5.36D-03 1.68D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 7.18D-05 2.09D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 8.95D-07 5.53D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 2.01D-08 4.27D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 1.75D-10 3.52D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 2.04D-12 4.37D-07. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 3.40D-14 7.02D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 29 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= 1.47D+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= 5.11D-02 8.03D-02. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 4.34D-15 3.70D-09 XBig12= 2.31D-03 1.93D-02. 24 vectors produced by pass 2 Test12= 4.34D-15 3.70D-09 XBig12= 4.40D-05 1.47D-03. 24 vectors produced by pass 3 Test12= 4.34D-15 3.70D-09 XBig12= 5.36D-07 1.27D-04. 24 vectors produced by pass 4 Test12= 4.34D-15 3.70D-09 XBig12= 4.74D-09 1.57D-05. 24 vectors produced by pass 5 Test12= 4.34D-15 3.70D-09 XBig12= 3.86D-11 1.11D-06. 24 vectors produced by pass 6 Test12= 4.34D-15 3.70D-09 XBig12= 2.77D-13 1.12D-07. 3 vectors produced by pass 7 Test12= 4.34D-15 3.70D-09 XBig12= 1.81D-15 6.59D-09. InvSVY: IOpt=1 It= 1 EMax= 2.08D-16 Solved reduced A of dimension 171 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 -11.17000 -11.16992 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10055 -1.03225 -0.95524 -0.87202 Alpha occ. eigenvalues -- -0.76461 -0.74765 -0.65470 -0.63081 -0.60684 Alpha occ. eigenvalues -- -0.57221 -0.52886 -0.50795 -0.50754 -0.50295 Alpha occ. eigenvalues -- -0.47902 -0.33716 -0.28104 Alpha virt. eigenvalues -- 0.14409 0.20684 0.28002 0.28799 0.30970 Alpha virt. eigenvalues -- 0.32785 0.33096 0.34113 0.37755 0.38023 Alpha virt. eigenvalues -- 0.38456 0.38824 0.41868 0.53023 0.53983 Alpha virt. eigenvalues -- 0.57306 0.57353 0.88001 0.88845 0.89373 Alpha virt. eigenvalues -- 0.93600 0.97947 0.98263 1.06954 1.07131 Alpha virt. eigenvalues -- 1.07494 1.09164 1.12129 1.14699 1.20026 Alpha virt. eigenvalues -- 1.26122 1.28948 1.29575 1.31544 1.33175 Alpha virt. eigenvalues -- 1.34293 1.38374 1.40631 1.41956 1.43378 Alpha virt. eigenvalues -- 1.45968 1.48850 1.61266 1.62726 1.67697 Alpha virt. eigenvalues -- 1.77725 1.95857 2.00055 2.28248 2.30811 Alpha virt. eigenvalues -- 2.75422 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303755 0.407696 0.438453 -0.044478 -0.049702 0.438408 2 H 0.407696 0.468735 -0.042376 -0.002378 0.002273 -0.042383 3 C 0.438453 -0.042376 5.373205 0.387633 0.397079 -0.112879 4 H -0.044478 -0.002378 0.387633 0.471774 -0.024081 0.003387 5 H -0.049702 0.002273 0.397079 -0.024081 0.474382 0.000555 6 C 0.438408 -0.042383 -0.112879 0.003387 0.000555 5.373304 7 H -0.044499 -0.002380 0.003388 -0.000062 -0.000042 0.387643 8 H -0.049733 0.002275 0.000553 -0.000042 0.001854 0.397086 9 C -0.052639 0.000010 -0.055813 0.001084 -0.006392 -0.055825 10 H 0.000010 0.000004 0.000217 -0.000016 0.000398 0.000216 11 C -0.055813 0.000217 -0.018451 0.000187 0.000461 0.093317 12 H 0.001084 -0.000016 0.000187 0.000000 -0.000011 -0.010556 13 H -0.006392 0.000398 0.000461 -0.000011 -0.000005 -0.021030 14 C -0.055825 0.000216 0.093317 -0.010556 -0.021030 -0.018457 15 H 0.001084 -0.000016 -0.010556 -0.000292 -0.000564 0.000187 16 H -0.006390 0.000398 -0.021012 -0.000564 0.000960 0.000461 7 8 9 10 11 12 1 C -0.044499 -0.049733 -0.052639 0.000010 -0.055813 0.001084 2 H -0.002380 0.002275 0.000010 0.000004 0.000217 -0.000016 3 C 0.003388 0.000553 -0.055813 0.000217 -0.018451 0.000187 4 H -0.000062 -0.000042 0.001084 -0.000016 0.000187 0.000000 5 H -0.000042 0.001854 -0.006392 0.000398 0.000461 -0.000011 6 C 0.387643 0.397086 -0.055825 0.000216 0.093317 -0.010556 7 H 0.471786 -0.024069 0.001084 -0.000016 -0.010556 -0.000292 8 H -0.024069 0.474386 -0.006390 0.000398 -0.021012 -0.000564 9 C 0.001084 -0.006390 5.303755 0.407696 0.438453 -0.044478 10 H -0.000016 0.000398 0.407696 0.468735 -0.042376 -0.002378 11 C -0.010556 -0.021012 0.438453 -0.042376 5.373205 0.387633 12 H -0.000292 -0.000564 -0.044478 -0.002378 0.387633 0.471774 13 H -0.000564 0.000960 -0.049702 0.002273 0.397079 -0.024081 14 C 0.000187 0.000461 0.438408 -0.042383 -0.112879 0.003387 15 H 0.000000 -0.000011 -0.044499 -0.002380 0.003388 -0.000062 16 H -0.000011 -0.000005 -0.049733 0.002275 0.000553 -0.000042 13 14 15 16 1 C -0.006392 -0.055825 0.001084 -0.006390 2 H 0.000398 0.000216 -0.000016 0.000398 3 C 0.000461 0.093317 -0.010556 -0.021012 4 H -0.000011 -0.010556 -0.000292 -0.000564 5 H -0.000005 -0.021030 -0.000564 0.000960 6 C -0.021030 -0.018457 0.000187 0.000461 7 H -0.000564 0.000187 0.000000 -0.000011 8 H 0.000960 0.000461 -0.000011 -0.000005 9 C -0.049702 0.438408 -0.044499 -0.049733 10 H 0.002273 -0.042383 -0.002380 0.002275 11 C 0.397079 -0.112879 0.003388 0.000553 12 H -0.024081 0.003387 -0.000062 -0.000042 13 H 0.474382 0.000555 -0.000042 0.001854 14 C 0.000555 5.373304 0.387643 0.397086 15 H -0.000042 0.387643 0.471786 -0.024069 16 H 0.001854 0.397086 -0.024069 0.474386 Mulliken charges: 1 1 C -0.225021 2 H 0.207327 3 C -0.433407 4 H 0.218414 5 H 0.223863 6 C -0.433432 7 H 0.218403 8 H 0.223852 9 C -0.225021 10 H 0.207327 11 C -0.433407 12 H 0.218414 13 H 0.223863 14 C -0.433432 15 H 0.218403 16 H 0.223852 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017693 3 C 0.008870 6 C 0.008823 9 C -0.017693 11 C 0.008870 14 C 0.008823 APT charges: 1 1 C -0.212506 2 H 0.027473 3 C 0.084203 4 H 0.018023 5 H -0.009705 6 C 0.084237 7 H 0.018003 8 H -0.009727 9 C -0.212506 10 H 0.027473 11 C 0.084203 12 H 0.018023 13 H -0.009705 14 C 0.084237 15 H 0.018003 16 H -0.009727 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.185034 3 C 0.092521 6 C 0.092513 9 C -0.185034 11 C 0.092521 14 C 0.092513 Electronic spatial extent (au): = 569.8678 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= -40.8067 YY= -39.2907 ZZ= -36.7978 XY= 4.3397 XZ= 1.4314 YZ= -1.2091 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.8416 YY= -0.3257 ZZ= 2.1672 XY= 4.3397 XZ= 1.4314 YZ= -1.2091 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= -354.5996 YYYY= -337.8246 ZZZZ= -86.4006 XXXY= 25.8679 XXXZ= 7.8122 YYYX= 22.0738 YYYZ= -5.4678 ZZZX= 0.5534 ZZZY= 0.7184 XXYY= -122.2908 XXZZ= -71.2958 YYZZ= -70.4376 XXYZ= -1.8427 YYXZ= 2.5781 ZZXY= 2.1487 N-N= 2.317630777226D+02 E-N=-1.001866966342D+03 KE= 2.312268443241D+02 Symmetry AG KE= 1.142144685647D+02 Symmetry AU KE= 1.170123757594D+02 Exact polarizability: 66.861 3.456 67.999 4.572 -4.034 50.001 Approx polarizability: 65.944 2.769 66.812 5.840 -5.116 46.181 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 --- -817.9606 -4.3750 -0.0006 -0.0004 -0.0003 0.6092 Low frequencies --- 3.4896 209.5168 396.0594 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 5.7825149 4.8177734 0.4620333 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 -- -817.9606 209.5168 396.0594 Red. masses -- 9.8831 2.2188 6.7641 Frc consts -- 3.8959 0.0574 0.6251 IR Inten -- 5.8799 1.5741 0.0000 Raman Activ -- 0.0000 0.0000 16.8656 Depolar (P) -- 0.0000 0.0000 0.3847 Depolar (U) -- 0.0000 0.0000 0.5556 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.10 0.00 0.04 0.05 0.00 0.15 -0.13 -0.01 2 1 -0.03 -0.04 0.00 0.14 0.16 0.00 0.20 -0.17 -0.03 3 6 0.37 -0.23 -0.05 0.01 -0.04 0.15 0.25 -0.22 -0.04 4 1 -0.02 -0.01 0.04 0.04 0.04 0.33 0.18 -0.17 -0.01 5 1 -0.12 0.16 0.05 0.00 -0.25 0.15 0.13 -0.09 -0.01 6 6 -0.29 0.33 0.05 -0.05 0.00 -0.15 0.26 -0.21 -0.04 7 1 -0.01 -0.02 -0.04 0.02 0.04 -0.33 0.20 -0.15 -0.01 8 1 0.18 -0.09 -0.05 -0.25 -0.05 -0.15 0.11 -0.11 -0.01 9 6 -0.08 -0.10 0.00 0.04 0.05 0.00 -0.15 0.13 0.01 10 1 -0.03 -0.04 0.00 0.14 0.16 0.00 -0.20 0.17 0.03 11 6 0.37 -0.23 -0.05 0.01 -0.04 0.15 -0.25 0.22 0.04 12 1 -0.02 -0.01 0.04 0.04 0.04 0.33 -0.18 0.17 0.01 13 1 -0.12 0.16 0.05 0.00 -0.25 0.15 -0.13 0.09 0.01 14 6 -0.29 0.33 0.05 -0.05 0.00 -0.15 -0.26 0.21 0.04 15 1 -0.01 -0.02 -0.04 0.02 0.04 -0.33 -0.20 0.15 0.01 16 1 0.18 -0.09 -0.05 -0.25 -0.05 -0.15 -0.11 0.11 0.01 4 5 6 AG AU AG Frequencies -- 419.2516 422.0512 497.0686 Red. masses -- 4.3763 1.9981 1.8038 Frc consts -- 0.4532 0.2097 0.2626 IR Inten -- 0.0000 6.3570 0.0000 Raman Activ -- 17.2090 0.0000 3.8775 Depolar (P) -- 0.7500 0.0000 0.5421 Depolar (U) -- 0.8571 0.0000 0.7031 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.09 0.00 -0.07 0.06 0.14 0.00 0.00 0.11 2 1 0.07 0.08 0.00 -0.29 0.24 0.24 -0.08 0.07 0.15 3 6 -0.04 0.26 0.03 0.07 0.01 -0.06 0.06 0.07 -0.06 4 1 -0.03 0.21 -0.05 -0.03 0.00 -0.16 -0.06 0.00 -0.28 5 1 -0.05 0.34 0.04 0.29 0.07 -0.09 0.21 0.29 -0.08 6 6 0.26 0.00 -0.04 0.00 -0.07 -0.06 -0.06 -0.07 -0.06 7 1 0.21 0.01 0.05 0.00 0.02 -0.16 -0.02 0.06 -0.28 8 1 0.34 0.01 -0.04 -0.02 -0.30 -0.09 -0.25 -0.26 -0.07 9 6 -0.08 -0.09 0.00 -0.07 0.06 0.14 0.00 0.00 -0.11 10 1 -0.07 -0.08 0.00 -0.29 0.24 0.24 0.08 -0.07 -0.15 11 6 0.04 -0.26 -0.03 0.07 0.01 -0.06 -0.06 -0.07 0.06 12 1 0.03 -0.21 0.05 -0.03 0.00 -0.16 0.06 0.00 0.28 13 1 0.05 -0.34 -0.04 0.29 0.07 -0.09 -0.21 -0.29 0.08 14 6 -0.26 0.00 0.04 0.00 -0.07 -0.06 0.06 0.07 0.06 15 1 -0.21 -0.01 -0.05 0.00 0.02 -0.16 0.02 -0.06 0.28 16 1 -0.34 -0.01 0.04 -0.02 -0.30 -0.09 0.25 0.26 0.07 7 8 9 AU AG AU Frequencies -- 528.1533 574.8715 876.2022 Red. masses -- 1.5773 2.6381 1.6034 Frc consts -- 0.2592 0.5137 0.7253 IR Inten -- 1.2902 0.0000 171.9936 Raman Activ -- 0.0000 36.2371 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 -0.08 0.06 -0.05 0.17 -0.14 0.02 0.11 -0.10 -0.01 2 1 -0.28 0.23 0.05 0.45 -0.38 -0.12 -0.25 0.22 0.17 3 6 -0.01 -0.08 0.00 -0.02 0.08 0.08 -0.02 0.04 -0.01 4 1 0.02 0.03 0.24 -0.05 0.03 -0.02 -0.30 0.21 0.11 5 1 -0.03 -0.33 0.00 -0.02 0.16 0.09 0.09 -0.12 -0.03 6 6 0.08 0.02 0.00 -0.08 0.01 0.08 -0.05 0.01 -0.01 7 1 -0.02 -0.02 0.24 -0.04 0.04 -0.02 -0.26 0.26 0.11 8 1 0.32 0.09 0.00 -0.16 -0.01 0.09 0.13 -0.07 -0.03 9 6 -0.08 0.06 -0.05 -0.17 0.14 -0.02 0.11 -0.10 -0.01 10 1 -0.28 0.23 0.05 -0.45 0.38 0.12 -0.25 0.22 0.17 11 6 -0.01 -0.08 0.00 0.02 -0.08 -0.08 -0.02 0.04 -0.01 12 1 0.02 0.03 0.24 0.05 -0.03 0.02 -0.30 0.21 0.11 13 1 -0.03 -0.33 0.00 0.02 -0.16 -0.09 0.09 -0.12 -0.03 14 6 0.08 0.02 0.00 0.08 -0.01 -0.08 -0.05 0.01 -0.01 15 1 -0.02 -0.02 0.24 0.04 -0.04 0.02 -0.26 0.26 0.11 16 1 0.32 0.09 0.00 0.16 0.01 -0.09 0.13 -0.07 -0.03 10 11 12 AG AU AG Frequencies -- 876.6678 905.3370 909.6924 Red. masses -- 1.3912 1.1817 1.1448 Frc consts -- 0.6300 0.5706 0.5582 IR Inten -- 0.0000 30.2153 0.0000 Raman Activ -- 9.7539 0.0000 0.7409 Depolar (P) -- 0.7218 0.0000 0.7500 Depolar (U) -- 0.8385 0.0000 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.07 0.05 0.04 0.05 0.00 -0.01 -0.01 0.00 2 1 0.32 -0.27 -0.15 0.07 0.09 0.00 0.04 0.05 0.00 3 6 -0.02 -0.03 0.02 -0.01 -0.04 -0.01 0.00 -0.03 0.04 4 1 0.23 -0.21 -0.15 0.34 -0.26 -0.16 0.09 -0.22 -0.25 5 1 -0.07 0.13 0.03 0.16 -0.09 -0.05 -0.10 0.34 0.07 6 6 0.03 0.02 0.02 -0.04 -0.01 0.01 -0.03 -0.01 -0.04 7 1 0.25 -0.19 -0.15 -0.31 0.29 0.16 -0.23 0.06 0.25 8 1 -0.14 0.04 0.03 -0.12 0.14 0.04 0.35 -0.04 -0.07 9 6 0.08 -0.07 -0.05 0.04 0.05 0.00 0.01 0.01 0.00 10 1 -0.32 0.27 0.15 0.07 0.09 0.00 -0.04 -0.05 0.00 11 6 0.02 0.03 -0.02 -0.01 -0.04 -0.01 0.00 0.03 -0.04 12 1 -0.23 0.21 0.15 0.34 -0.26 -0.16 -0.09 0.22 0.25 13 1 0.07 -0.13 -0.03 0.16 -0.09 -0.05 0.10 -0.34 -0.07 14 6 -0.03 -0.02 -0.02 -0.04 -0.01 0.01 0.03 0.01 0.04 15 1 -0.25 0.19 0.15 -0.31 0.29 0.16 0.23 -0.06 -0.25 16 1 0.14 -0.04 -0.03 -0.12 0.14 0.04 -0.35 0.04 0.07 13 14 15 AU AG AU Frequencies -- 1019.1873 1087.1452 1097.1303 Red. masses -- 1.2974 1.9473 1.2732 Frc consts -- 0.7940 1.3560 0.9029 IR Inten -- 3.4748 0.0000 38.3795 Raman Activ -- 0.0000 36.5124 0.0000 Depolar (P) -- 0.0000 0.1283 0.0000 Depolar (U) -- 0.0000 0.2274 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 0.08 -0.06 0.01 0.03 -0.03 -0.03 2 1 0.13 0.15 0.00 -0.25 0.21 0.18 -0.32 0.27 0.15 3 6 -0.01 -0.01 0.08 -0.10 -0.08 0.02 -0.04 -0.05 0.02 4 1 -0.08 -0.13 -0.22 -0.03 -0.27 -0.28 0.00 -0.18 -0.20 5 1 0.01 0.38 0.09 0.08 0.05 -0.01 -0.14 0.22 0.04 6 6 -0.01 -0.01 -0.08 0.06 0.11 0.02 0.05 0.04 0.02 7 1 -0.11 -0.10 0.23 0.25 0.07 -0.28 0.18 0.03 -0.20 8 1 0.37 0.07 -0.09 -0.04 -0.08 -0.01 -0.24 0.10 0.04 9 6 -0.01 -0.01 0.00 -0.08 0.06 -0.01 0.03 -0.03 -0.03 10 1 0.13 0.15 0.00 0.25 -0.21 -0.18 -0.32 0.27 0.15 11 6 -0.01 -0.01 0.08 0.10 0.08 -0.02 -0.04 -0.05 0.02 12 1 -0.08 -0.13 -0.22 0.03 0.27 0.28 0.00 -0.18 -0.20 13 1 0.01 0.38 0.09 -0.08 -0.05 0.01 -0.14 0.22 0.04 14 6 -0.01 -0.01 -0.08 -0.06 -0.11 -0.02 0.05 0.04 0.02 15 1 -0.11 -0.10 0.23 -0.25 -0.07 0.28 0.18 0.03 -0.20 16 1 0.37 0.07 -0.09 0.04 0.08 0.01 -0.24 0.10 0.04 16 17 18 AG AU AU Frequencies -- 1107.4969 1135.3658 1137.4158 Red. masses -- 1.0523 1.7031 1.0262 Frc consts -- 0.7605 1.2935 0.7822 IR Inten -- 0.0000 4.2895 2.7776 Raman Activ -- 3.5608 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 0.01 -0.01 -0.07 0.00 0.00 0.00 2 1 0.17 0.20 0.00 -0.25 0.21 0.05 0.10 0.12 0.00 3 6 0.00 -0.02 0.03 0.06 0.10 0.02 0.00 -0.02 -0.01 4 1 -0.30 0.04 -0.10 0.41 0.00 0.10 -0.26 0.06 -0.06 5 1 0.33 0.05 -0.02 -0.05 0.01 0.04 0.39 -0.09 -0.07 6 6 -0.02 0.00 -0.03 -0.08 -0.07 0.02 -0.02 0.00 0.01 7 1 0.09 -0.29 0.10 0.07 -0.40 0.10 0.10 -0.24 0.06 8 1 -0.01 0.34 0.02 -0.02 0.04 0.04 -0.16 0.37 0.07 9 6 0.00 0.00 0.00 0.01 -0.01 -0.07 0.00 0.00 0.00 10 1 -0.17 -0.20 0.00 -0.25 0.21 0.05 0.10 0.12 0.00 11 6 0.00 0.02 -0.03 0.06 0.10 0.02 0.00 -0.02 -0.01 12 1 0.30 -0.04 0.10 0.41 0.00 0.10 -0.26 0.06 -0.06 13 1 -0.33 -0.05 0.02 -0.05 0.01 0.04 0.39 -0.09 -0.07 14 6 0.02 0.00 0.03 -0.08 -0.07 0.02 -0.02 0.00 0.01 15 1 -0.09 0.29 -0.10 0.07 -0.40 0.10 0.10 -0.24 0.06 16 1 0.01 -0.34 -0.02 -0.02 0.04 0.04 -0.16 0.37 0.07 19 20 21 AG AG AG Frequencies -- 1165.0113 1222.0151 1247.4675 Red. masses -- 1.2572 1.1709 1.2330 Frc consts -- 1.0054 1.0302 1.1305 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 20.9922 12.6486 7.7129 Depolar (P) -- 0.6653 0.0866 0.7500 Depolar (U) -- 0.7990 0.1594 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 -0.04 0.00 0.00 0.04 0.01 0.02 0.00 2 1 -0.15 0.13 0.04 0.21 -0.18 -0.07 -0.01 -0.01 0.00 3 6 0.01 0.06 0.02 -0.04 0.00 -0.04 0.06 -0.03 -0.02 4 1 0.43 -0.11 0.01 -0.04 0.01 -0.01 -0.31 0.17 0.08 5 1 0.13 -0.10 -0.01 0.32 -0.30 -0.11 -0.29 0.18 0.04 6 6 -0.06 -0.02 0.02 -0.01 0.04 -0.04 -0.04 0.05 0.02 7 1 0.18 -0.41 0.01 -0.01 0.04 -0.01 0.22 -0.27 -0.08 8 1 0.12 -0.11 -0.01 0.35 -0.26 -0.11 0.22 -0.25 -0.04 9 6 -0.02 0.02 0.04 0.00 0.00 -0.04 -0.01 -0.02 0.00 10 1 0.15 -0.13 -0.04 -0.21 0.18 0.07 0.01 0.01 0.00 11 6 -0.01 -0.06 -0.02 0.04 0.00 0.04 -0.06 0.03 0.02 12 1 -0.43 0.11 -0.01 0.04 -0.01 0.01 0.31 -0.17 -0.08 13 1 -0.13 0.10 0.01 -0.32 0.30 0.11 0.29 -0.18 -0.04 14 6 0.06 0.02 -0.02 0.01 -0.04 0.04 0.04 -0.05 -0.02 15 1 -0.18 0.41 -0.01 0.01 -0.04 0.01 -0.22 0.27 0.08 16 1 -0.12 0.11 0.01 -0.35 0.26 0.11 -0.22 0.25 0.04 22 23 24 AU AU AG Frequencies -- 1267.2429 1367.8111 1391.5176 Red. masses -- 1.3421 1.4594 1.8715 Frc consts -- 1.2699 1.6087 2.1351 IR Inten -- 6.2068 2.9406 0.0000 Raman Activ -- 0.0000 0.0000 23.8998 Depolar (P) -- 0.0000 0.0000 0.2110 Depolar (U) -- 0.0000 0.0000 0.3485 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.01 0.06 0.08 0.00 0.05 -0.04 0.14 2 1 -0.02 0.02 0.00 0.34 0.40 0.00 0.01 -0.01 0.17 3 6 0.08 -0.01 -0.02 -0.02 -0.04 -0.06 -0.02 0.01 -0.08 4 1 -0.16 0.17 0.13 -0.16 0.02 -0.02 0.16 0.00 0.06 5 1 -0.36 0.20 0.06 -0.27 -0.02 -0.02 -0.40 -0.17 -0.03 6 6 0.03 -0.08 -0.02 -0.04 -0.03 0.06 -0.01 0.02 -0.08 7 1 -0.20 0.13 0.13 0.05 -0.16 0.02 0.03 -0.15 0.06 8 1 -0.26 0.32 0.06 0.03 -0.27 0.03 0.10 0.42 -0.03 9 6 -0.02 0.02 0.01 0.06 0.08 0.00 -0.05 0.04 -0.14 10 1 -0.02 0.02 0.00 0.34 0.40 0.00 -0.01 0.01 -0.17 11 6 0.08 -0.01 -0.02 -0.02 -0.04 -0.06 0.02 -0.01 0.08 12 1 -0.16 0.17 0.13 -0.16 0.02 -0.02 -0.16 0.00 -0.06 13 1 -0.36 0.20 0.06 -0.27 -0.02 -0.02 0.40 0.17 0.03 14 6 0.03 -0.08 -0.02 -0.04 -0.03 0.06 0.01 -0.02 0.08 15 1 -0.20 0.13 0.13 0.05 -0.16 0.02 -0.03 0.15 -0.06 16 1 -0.26 0.32 0.06 0.03 -0.27 0.03 -0.10 -0.42 0.03 25 26 27 AG AU AU Frequencies -- 1411.8337 1414.4002 1575.2155 Red. masses -- 1.3656 1.9616 1.4008 Frc consts -- 1.6037 2.3121 2.0479 IR Inten -- 0.0000 1.1711 4.9057 Raman Activ -- 26.1032 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 0.05 0.06 0.00 0.05 -0.04 0.15 0.08 0.09 0.00 2 1 0.40 0.47 0.00 0.02 -0.02 0.17 -0.32 -0.38 0.00 3 6 -0.05 -0.02 -0.05 -0.05 0.01 -0.08 0.01 -0.02 0.02 4 1 0.01 -0.05 -0.06 0.22 -0.07 0.01 -0.21 -0.07 -0.21 5 1 -0.18 -0.10 -0.04 -0.33 -0.22 -0.05 -0.09 -0.11 0.03 6 6 -0.01 -0.05 0.05 -0.02 0.05 -0.08 -0.03 0.00 -0.02 7 1 -0.05 0.01 0.06 0.11 -0.20 0.01 -0.03 -0.22 0.22 8 1 -0.07 -0.20 0.05 0.15 0.37 -0.05 -0.09 -0.11 -0.03 9 6 -0.05 -0.06 0.00 0.05 -0.04 0.15 0.08 0.09 0.00 10 1 -0.40 -0.47 0.00 0.02 -0.02 0.17 -0.32 -0.38 0.00 11 6 0.05 0.02 0.05 -0.05 0.01 -0.08 0.01 -0.02 0.02 12 1 -0.01 0.05 0.06 0.22 -0.07 0.01 -0.21 -0.07 -0.21 13 1 0.18 0.10 0.04 -0.33 -0.22 -0.05 -0.09 -0.11 0.03 14 6 0.01 0.05 -0.05 -0.02 0.05 -0.08 -0.03 0.00 -0.02 15 1 0.05 -0.01 -0.06 0.11 -0.20 0.01 -0.03 -0.22 0.22 16 1 0.07 0.20 -0.05 0.15 0.37 -0.05 -0.09 -0.11 -0.03 28 29 30 AG AU AU Frequencies -- 1605.9610 1677.6803 1679.4447 Red. masses -- 1.2442 1.4320 1.2231 Frc consts -- 1.8906 2.3746 2.0326 IR Inten -- 0.0000 0.2018 11.5265 Raman Activ -- 18.2941 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 0.06 0.08 0.00 -0.06 -0.07 0.00 0.02 -0.01 0.02 2 1 -0.19 -0.23 0.00 0.14 0.16 0.00 0.00 -0.01 0.03 3 6 0.00 0.00 0.02 0.04 0.06 0.02 -0.05 -0.04 -0.03 4 1 -0.17 -0.11 -0.29 -0.04 -0.07 -0.28 0.15 0.08 0.32 5 1 -0.10 -0.25 0.02 -0.13 -0.32 0.04 0.16 0.30 -0.05 6 6 0.00 0.00 -0.02 0.05 0.05 -0.03 0.03 0.05 -0.03 7 1 -0.07 -0.19 0.30 -0.06 -0.05 0.29 -0.04 -0.15 0.32 8 1 -0.23 -0.14 -0.01 -0.30 -0.20 -0.03 -0.26 -0.20 -0.04 9 6 -0.06 -0.08 0.00 -0.06 -0.07 0.00 0.02 -0.01 0.02 10 1 0.19 0.23 0.00 0.14 0.16 0.00 0.00 -0.01 0.03 11 6 0.00 0.00 -0.02 0.04 0.06 0.02 -0.05 -0.04 -0.03 12 1 0.17 0.11 0.29 -0.04 -0.07 -0.28 0.15 0.08 0.32 13 1 0.10 0.25 -0.02 -0.13 -0.32 0.04 0.16 0.30 -0.05 14 6 0.00 0.00 0.02 0.05 0.05 -0.03 0.03 0.05 -0.03 15 1 0.07 0.19 -0.30 -0.06 -0.05 0.29 -0.04 -0.15 0.32 16 1 0.23 0.14 0.01 -0.30 -0.20 -0.03 -0.26 -0.20 -0.04 31 32 33 AG AG AU Frequencies -- 1680.6892 1731.9225 3299.1585 Red. masses -- 1.2185 2.5160 1.0604 Frc consts -- 2.0279 4.4465 6.8006 IR Inten -- 0.0000 0.0000 18.9642 Raman Activ -- 18.7661 3.3134 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 0.13 0.15 0.00 0.01 0.00 0.02 2 1 -0.01 0.01 -0.03 -0.22 -0.26 0.00 -0.08 0.06 -0.26 3 6 0.04 0.04 0.03 -0.09 -0.07 -0.03 0.02 0.03 0.01 4 1 -0.14 -0.09 -0.33 0.03 0.00 0.22 -0.12 -0.31 0.17 5 1 -0.15 -0.29 0.05 0.18 0.27 -0.07 -0.04 0.02 -0.26 6 6 -0.03 -0.05 0.04 -0.06 -0.10 0.03 -0.02 -0.02 0.01 7 1 0.06 0.15 -0.33 -0.01 0.03 -0.22 0.29 0.18 0.17 8 1 0.26 0.20 0.05 0.23 0.22 0.06 -0.02 0.03 -0.26 9 6 0.01 -0.01 0.02 -0.13 -0.15 0.00 0.01 0.00 0.02 10 1 0.01 -0.01 0.03 0.22 0.26 0.00 -0.08 0.06 -0.26 11 6 -0.04 -0.04 -0.03 0.09 0.07 0.03 0.02 0.03 0.01 12 1 0.14 0.09 0.33 -0.03 0.00 -0.22 -0.12 -0.31 0.17 13 1 0.15 0.29 -0.05 -0.18 -0.27 0.07 -0.04 0.02 -0.26 14 6 0.03 0.05 -0.04 0.06 0.10 -0.03 -0.02 -0.02 0.01 15 1 -0.06 -0.15 0.33 0.01 -0.03 0.22 0.29 0.18 0.17 16 1 -0.26 -0.20 -0.05 -0.23 -0.22 -0.06 -0.02 0.03 -0.26 34 35 36 AG AG AU Frequencies -- 3299.6549 3303.9673 3306.0300 Red. masses -- 1.0589 1.0634 1.0571 Frc consts -- 6.7925 6.8394 6.8073 IR Inten -- 0.0000 0.0000 42.2247 Raman Activ -- 48.8187 149.2253 0.0000 Depolar (P) -- 0.7500 0.2687 0.0000 Depolar (U) -- 0.8571 0.4236 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.01 -0.03 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.11 -0.09 0.36 0.00 0.00 0.00 3 6 0.02 0.03 0.01 -0.01 -0.02 -0.01 -0.02 -0.03 -0.02 4 1 -0.12 -0.31 0.17 0.11 0.29 -0.16 0.12 0.30 -0.17 5 1 -0.05 0.02 -0.32 0.04 -0.02 0.23 0.05 -0.02 0.33 6 6 0.02 0.02 -0.01 0.02 0.02 -0.01 -0.02 -0.02 0.02 7 1 -0.29 -0.18 -0.17 -0.27 -0.16 -0.15 0.28 0.17 0.16 8 1 0.03 -0.04 0.32 0.02 -0.03 0.23 -0.03 0.04 -0.34 9 6 0.00 0.00 0.00 0.01 -0.01 0.03 0.00 0.00 0.00 10 1 0.00 0.00 0.00 -0.11 0.09 -0.36 0.00 0.00 0.00 11 6 -0.02 -0.03 -0.01 0.01 0.02 0.01 -0.02 -0.03 -0.02 12 1 0.12 0.31 -0.17 -0.11 -0.29 0.16 0.12 0.30 -0.17 13 1 0.05 -0.02 0.32 -0.04 0.02 -0.23 0.05 -0.02 0.33 14 6 -0.02 -0.02 0.01 -0.02 -0.02 0.01 -0.02 -0.02 0.02 15 1 0.29 0.18 0.17 0.27 0.16 0.15 0.28 0.17 0.16 16 1 -0.03 0.04 -0.32 -0.02 0.03 -0.23 -0.03 0.04 -0.34 37 38 39 AU AG AU Frequencies -- 3316.9067 3319.4884 3372.4923 Red. masses -- 1.0877 1.0836 1.1146 Frc consts -- 7.0508 7.0351 7.4692 IR Inten -- 26.5890 0.0000 6.2127 Raman Activ -- 0.0000 320.0761 0.0000 Depolar (P) -- 0.0000 0.1413 0.0000 Depolar (U) -- 0.0000 0.2477 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.05 -0.01 0.01 -0.05 0.00 0.00 0.00 2 1 0.17 -0.14 0.58 0.15 -0.12 0.52 0.00 0.00 0.00 3 6 0.01 0.01 0.02 0.01 0.01 0.02 0.00 -0.02 0.04 4 1 -0.03 -0.07 0.04 -0.05 -0.12 0.06 0.11 0.28 -0.14 5 1 -0.03 0.01 -0.21 -0.04 0.01 -0.26 -0.06 0.01 -0.36 6 6 -0.01 -0.01 0.02 -0.01 -0.01 0.02 -0.02 -0.01 -0.04 7 1 0.06 0.04 0.04 0.11 0.07 0.06 0.26 0.16 0.14 8 1 -0.02 0.03 -0.21 -0.02 0.03 -0.26 0.02 -0.05 0.36 9 6 -0.02 0.01 -0.05 0.01 -0.01 0.05 0.00 0.00 0.00 10 1 0.17 -0.14 0.58 -0.15 0.12 -0.52 0.00 0.00 0.00 11 6 0.01 0.01 0.02 -0.01 -0.01 -0.02 0.00 -0.02 0.04 12 1 -0.03 -0.07 0.04 0.05 0.12 -0.06 0.11 0.28 -0.14 13 1 -0.03 0.01 -0.21 0.04 -0.01 0.26 -0.06 0.01 -0.36 14 6 -0.01 -0.01 0.02 0.01 0.01 -0.02 -0.02 -0.01 -0.04 15 1 0.06 0.04 0.04 -0.11 -0.07 -0.06 0.26 0.16 0.14 16 1 -0.02 0.03 -0.21 0.02 -0.03 0.26 0.02 -0.05 0.36 40 41 42 AG AG AU Frequencies -- 3378.1157 3378.4995 3383.0113 Red. masses -- 1.1145 1.1136 1.1122 Frc consts -- 7.4937 7.4889 7.4994 IR Inten -- 0.0000 0.0000 43.3105 Raman Activ -- 124.0950 93.6640 0.0000 Depolar (P) -- 0.6459 0.7475 0.0000 Depolar (U) -- 0.7848 0.8555 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 2 1 -0.05 0.04 -0.16 0.00 0.01 -0.02 0.05 -0.04 0.16 3 6 -0.01 -0.03 0.05 0.00 0.02 -0.04 0.00 0.02 -0.04 4 1 0.12 0.31 -0.16 -0.09 -0.23 0.12 -0.10 -0.26 0.13 5 1 -0.07 0.01 -0.39 0.05 -0.01 0.33 0.06 -0.01 0.36 6 6 0.02 0.01 0.03 0.03 0.01 0.05 -0.02 -0.01 -0.04 7 1 -0.22 -0.14 -0.12 -0.28 -0.17 -0.15 0.24 0.15 0.13 8 1 -0.02 0.05 -0.30 -0.02 0.06 -0.42 0.02 -0.05 0.37 9 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 10 1 0.05 -0.04 0.16 0.00 -0.01 0.02 0.05 -0.04 0.16 11 6 0.01 0.03 -0.05 0.00 -0.02 0.04 0.00 0.02 -0.04 12 1 -0.12 -0.31 0.16 0.09 0.23 -0.12 -0.10 -0.26 0.13 13 1 0.07 -0.01 0.39 -0.05 0.01 -0.33 0.06 -0.01 0.36 14 6 -0.02 -0.01 -0.03 -0.03 -0.01 -0.05 -0.02 -0.01 -0.04 15 1 0.22 0.14 0.12 0.28 0.17 0.15 0.24 0.15 0.13 16 1 0.02 -0.05 0.30 0.02 -0.06 0.42 0.02 -0.05 0.37 ------------------- - 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 -- 393.11012 447.39539 730.14639 X 0.76655 0.64218 -0.00003 Y -0.64215 0.76652 0.00989 Z 0.00638 -0.00757 0.99995 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22033 0.19360 0.11863 Rotational constants (GHZ): 4.59093 4.03388 2.47175 1 imaginary frequencies ignored. Zero-point vibrational energy 400714.0 (Joules/Mol) 95.77295 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.45 569.84 603.21 607.24 715.17 (Kelvin) 759.89 827.11 1260.66 1261.33 1302.58 1308.84 1466.38 1564.16 1578.52 1593.44 1633.54 1636.49 1676.19 1758.20 1794.83 1823.28 1967.97 2002.08 2031.31 2035.00 2266.38 2310.62 2413.80 2416.34 2418.13 2491.85 4746.75 4747.46 4753.67 4756.63 4772.28 4776.00 4852.26 4860.35 4860.90 4867.39 Zero-point correction= 0.152624 (Hartree/Particle) Thermal correction to Energy= 0.157983 Thermal correction to Enthalpy= 0.158927 Thermal correction to Gibbs Free Energy= 0.124118 Sum of electronic and zero-point Energies= -231.466699 Sum of electronic and thermal Energies= -231.461339 Sum of electronic and thermal Enthalpies= -231.460395 Sum of electronic and thermal Free Energies= -231.495204 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.136 20.848 73.262 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.354 Vibrational 97.358 14.886 7.778 Vibration 1 0.642 1.826 2.048 Vibration 2 0.763 1.479 0.977 Vibration 3 0.782 1.428 0.895 Vibration 4 0.784 1.422 0.885 Vibration 5 0.853 1.257 0.665 Vibration 6 0.883 1.188 0.591 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.812326D-57 -57.090269 -131.455203 Total V=0 0.129331D+14 13.111704 30.190813 Vib (Bot) 0.216660D-69 -69.664221 -160.407797 Vib (Bot) 1 0.948156D+00 -0.023120 -0.053236 Vib (Bot) 2 0.451319D+00 -0.345517 -0.795582 Vib (Bot) 3 0.419056D+00 -0.377728 -0.869751 Vib (Bot) 4 0.415385D+00 -0.381549 -0.878549 Vib (Bot) 5 0.331504D+00 -0.479511 -1.104115 Vib (Bot) 6 0.303328D+00 -0.518087 -1.192939 Vib (Bot) 7 0.266432D+00 -0.574414 -1.322637 Vib (V=0) 0.344947D+01 0.537752 1.238220 Vib (V=0) 1 0.157191D+01 0.196429 0.452294 Vib (V=0) 2 0.117356D+01 0.069507 0.160045 Vib (V=0) 3 0.115239D+01 0.061598 0.141835 Vib (V=0) 4 0.115003D+01 0.060711 0.139792 Vib (V=0) 5 0.109991D+01 0.041358 0.095231 Vib (V=0) 6 0.108481D+01 0.035356 0.081409 Vib (V=0) 7 0.106656D+01 0.027984 0.064435 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128279D+06 5.108154 11.761960 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000062298 -0.000022088 0.000016445 2 1 0.000000814 0.000008941 0.000003134 3 6 0.000018503 0.000019201 -0.000017901 4 1 -0.000006141 -0.000003190 0.000003190 5 1 -0.000030765 0.000001929 0.000006735 6 6 -0.000043956 0.000034255 0.000001501 7 1 0.000003578 -0.000021399 0.000015724 8 1 -0.000001786 -0.000017040 0.000005848 9 6 -0.000062298 0.000022088 -0.000016445 10 1 -0.000000814 -0.000008941 -0.000003134 11 6 -0.000018503 -0.000019201 0.000017901 12 1 0.000006141 0.000003190 -0.000003190 13 1 0.000030765 -0.000001929 -0.000006735 14 6 0.000043956 -0.000034255 -0.000001501 15 1 -0.000003578 0.000021399 -0.000015724 16 1 0.000001786 0.000017040 -0.000005848 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062298 RMS 0.000021378 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000020486 RMS 0.000009251 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 --- -0.05951 0.00448 0.00855 0.01271 0.01484 Eigenvalues --- 0.01548 0.01580 0.01850 0.02743 0.03333 Eigenvalues --- 0.03670 0.03745 0.04069 0.04722 0.04969 Eigenvalues --- 0.05271 0.05483 0.05896 0.05940 0.06597 Eigenvalues --- 0.06796 0.07693 0.08088 0.09385 0.13821 Eigenvalues --- 0.14512 0.14530 0.15829 0.33235 0.34775 Eigenvalues --- 0.35016 0.36125 0.36178 0.38755 0.38929 Eigenvalues --- 0.39300 0.39337 0.39603 0.39622 0.45044 Eigenvalues --- 0.51363 0.54318 Eigenvectors required to have negative eigenvalues: R10 R6 D13 D52 R13 1 0.47742 -0.47742 0.16026 0.16026 -0.13889 R2 R3 R14 R11 R7 1 0.13889 -0.13848 0.13848 0.13320 -0.13320 Angle between quadratic step and forces= 53.13 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00010816 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 9.28D-13 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R2 2.62539 -0.00002 0.00000 -0.00005 -0.00005 2.62534 R3 2.62536 0.00002 0.00000 -0.00003 -0.00003 2.62534 R4 2.03336 -0.00001 0.00000 -0.00002 -0.00002 2.03333 R5 2.03001 -0.00001 0.00000 0.00001 0.00001 2.03002 R6 3.81768 -0.00001 0.00000 0.00038 0.00038 3.81806 R7 4.80988 0.00001 0.00000 0.00072 0.00072 4.81060 R8 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 R9 2.03000 0.00001 0.00000 0.00002 0.00002 2.03002 R10 3.81768 -0.00001 0.00000 0.00038 0.00038 3.81806 R11 4.80988 0.00001 0.00000 0.00072 0.00072 4.81060 R12 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R13 2.62539 -0.00002 0.00000 -0.00005 -0.00005 2.62534 R14 2.62536 0.00002 0.00000 -0.00003 -0.00003 2.62534 R15 2.03336 -0.00001 0.00000 -0.00002 -0.00002 2.03333 R16 2.03001 -0.00001 0.00000 0.00001 0.00001 2.03002 R17 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 R18 2.03000 0.00001 0.00000 0.00002 0.00002 2.03002 A1 2.06286 -0.00002 0.00000 -0.00003 -0.00003 2.06283 A2 2.06282 0.00000 0.00000 0.00001 0.00001 2.06283 A3 2.10302 0.00002 0.00000 0.00012 0.00012 2.10314 A4 2.07705 0.00001 0.00000 0.00003 0.00003 2.07707 A5 2.07492 -0.00001 0.00000 -0.00017 -0.00017 2.07474 A6 1.77774 -0.00001 0.00000 -0.00012 -0.00012 1.77762 A7 1.98643 0.00000 0.00000 0.00009 0.00009 1.98651 A8 1.75527 0.00000 0.00000 0.00001 0.00001 1.75528 A9 1.68293 0.00001 0.00000 0.00023 0.00023 1.68316 A10 1.27478 -0.00001 0.00000 -0.00027 -0.00027 1.27451 A11 2.07684 0.00002 0.00000 0.00024 0.00024 2.07707 A12 2.07463 0.00000 0.00000 0.00012 0.00012 2.07474 A13 1.77782 -0.00001 0.00000 -0.00019 -0.00019 1.77762 A14 1.98661 -0.00001 0.00000 -0.00010 -0.00010 1.98651 A15 1.75542 -0.00001 0.00000 -0.00014 -0.00014 1.75528 A16 1.68330 0.00000 0.00000 -0.00014 -0.00014 1.68316 A17 1.21359 0.00000 0.00000 0.00004 0.00004 1.21363 A18 2.06286 -0.00002 0.00000 -0.00003 -0.00003 2.06283 A19 2.06282 0.00000 0.00000 0.00001 0.00001 2.06283 A20 2.10302 0.00002 0.00000 0.00012 0.00012 2.10314 A21 1.77774 -0.00001 0.00000 -0.00012 -0.00012 1.77762 A22 1.75527 0.00000 0.00000 0.00001 0.00001 1.75528 A23 1.68293 0.00001 0.00000 0.00023 0.00023 1.68316 A24 2.07705 0.00001 0.00000 0.00003 0.00003 2.07707 A25 2.07492 -0.00001 0.00000 -0.00017 -0.00017 2.07474 A26 1.98643 0.00000 0.00000 0.00009 0.00009 1.98651 A27 1.27478 -0.00001 0.00000 -0.00027 -0.00027 1.27451 A28 1.77782 -0.00001 0.00000 -0.00019 -0.00019 1.77762 A29 1.75542 -0.00001 0.00000 -0.00014 -0.00014 1.75528 A30 1.68330 0.00000 0.00000 -0.00014 -0.00014 1.68316 A31 2.07684 0.00002 0.00000 0.00024 0.00024 2.07707 A32 2.07463 0.00000 0.00000 0.00012 0.00012 2.07474 A33 1.98661 -0.00001 0.00000 -0.00010 -0.00010 1.98651 A34 1.21359 0.00000 0.00000 0.00004 0.00004 1.21363 D1 0.31566 0.00000 0.00000 -0.00010 -0.00010 0.31556 D2 2.87121 -0.00001 0.00000 -0.00018 -0.00018 2.87103 D3 -1.59220 0.00000 0.00000 -0.00004 -0.00004 -1.59224 D4 3.10247 0.00001 0.00000 0.00022 0.00022 3.10268 D5 -0.62517 0.00000 0.00000 0.00013 0.00013 -0.62503 D6 1.19460 0.00001 0.00000 0.00027 0.00027 1.19487 D7 -0.31583 0.00001 0.00000 0.00026 0.00026 -0.31556 D8 -2.87085 0.00000 0.00000 -0.00018 -0.00018 -2.87103 D9 1.59217 0.00000 0.00000 0.00007 0.00007 1.59224 D10 -3.10264 0.00000 0.00000 -0.00004 -0.00004 -3.10268 D11 0.62552 -0.00001 0.00000 -0.00049 -0.00049 0.62503 D12 -1.19464 -0.00001 0.00000 -0.00024 -0.00024 -1.19487 D13 2.24446 0.00000 0.00000 0.00000 0.00000 2.24446 D14 -1.45421 0.00000 0.00000 -0.00009 -0.00009 -1.45430 D15 0.37078 0.00000 0.00000 0.00005 0.00005 0.37084 D16 -0.95951 0.00001 0.00000 0.00001 0.00001 -0.95950 D17 -3.10440 0.00000 0.00000 -0.00013 -0.00013 -3.10453 D18 1.15836 0.00001 0.00000 0.00003 0.00003 1.15839 D19 -3.10455 0.00001 0.00000 0.00002 0.00002 -3.10453 D20 1.03374 0.00000 0.00000 -0.00012 -0.00012 1.03362 D21 -0.98669 0.00001 0.00000 0.00004 0.00004 -0.98664 D22 1.15853 0.00000 0.00000 -0.00014 -0.00014 1.15839 D23 -0.98637 -0.00001 0.00000 -0.00028 -0.00028 -0.98664 D24 -3.00679 0.00000 0.00000 -0.00011 -0.00011 -3.00690 D25 -0.80611 -0.00001 0.00000 -0.00021 -0.00021 -0.80631 D26 1.53780 -0.00001 0.00000 -0.00023 -0.00023 1.53758 D27 -2.16225 0.00000 0.00000 0.00026 0.00026 -2.16199 D28 -0.38263 0.00000 0.00000 0.00000 0.00000 -0.38262 D29 0.95951 -0.00001 0.00000 -0.00001 -0.00001 0.95950 D30 3.10455 -0.00001 0.00000 -0.00002 -0.00002 3.10453 D31 -1.15853 0.00000 0.00000 0.00014 0.00014 -1.15839 D32 3.10440 0.00000 0.00000 0.00013 0.00013 3.10453 D33 -1.03374 0.00000 0.00000 0.00012 0.00012 -1.03362 D34 0.98637 0.00001 0.00000 0.00028 0.00028 0.98664 D35 -1.15836 -0.00001 0.00000 -0.00003 -0.00003 -1.15839 D36 0.98669 -0.00001 0.00000 -0.00004 -0.00004 0.98664 D37 3.00679 0.00000 0.00000 0.00011 0.00011 3.00690 D38 0.80611 0.00001 0.00000 0.00021 0.00021 0.80631 D39 1.59220 0.00000 0.00000 0.00004 0.00004 1.59224 D40 -0.31566 0.00000 0.00000 0.00010 0.00010 -0.31556 D41 -2.87121 0.00001 0.00000 0.00018 0.00018 -2.87103 D42 -1.19460 -0.00001 0.00000 -0.00027 -0.00027 -1.19487 D43 -3.10247 -0.00001 0.00000 -0.00022 -0.00022 -3.10268 D44 0.62517 0.00000 0.00000 -0.00013 -0.00013 0.62503 D45 -1.59217 0.00000 0.00000 -0.00007 -0.00007 -1.59224 D46 0.31583 -0.00001 0.00000 -0.00026 -0.00026 0.31556 D47 2.87085 0.00000 0.00000 0.00018 0.00018 2.87103 D48 1.19464 0.00001 0.00000 0.00024 0.00024 1.19487 D49 3.10264 0.00000 0.00000 0.00004 0.00004 3.10268 D50 -0.62552 0.00001 0.00000 0.00049 0.00049 -0.62503 D51 -0.37078 0.00000 0.00000 -0.00005 -0.00005 -0.37084 D52 -2.24446 0.00000 0.00000 0.00000 0.00000 -2.24446 D53 1.45421 0.00000 0.00000 0.00009 0.00009 1.45430 D54 0.38263 0.00000 0.00000 0.00000 0.00000 0.38262 D55 -1.53780 0.00001 0.00000 0.00023 0.00023 -1.53758 D56 2.16225 0.00000 0.00000 -0.00026 -0.00026 2.16199 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000456 0.001800 YES RMS Displacement 0.000108 0.001200 YES Predicted change in Energy=-5.656304D-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) 1.3893 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3893 -DE/DX = 0.0 ! ! R4 R(3,4) 1.076 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0742 -DE/DX = 0.0 ! ! R6 R(3,14) 2.0202 -DE/DX = 0.0 ! ! R7 R(5,15) 2.5453 -DE/DX = 0.0 ! ! R8 R(6,7) 1.076 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0742 -DE/DX = 0.0 ! ! R10 R(6,11) 2.0202 -DE/DX = 0.0 ! ! R11 R(7,13) 2.5453 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0758 -DE/DX = 0.0 ! ! R13 R(9,11) 1.3893 -DE/DX = 0.0 ! ! R14 R(9,14) 1.3893 -DE/DX = 0.0 ! ! R15 R(11,12) 1.076 -DE/DX = 0.0 ! ! R16 R(11,13) 1.0742 -DE/DX = 0.0 ! ! R17 R(14,15) 1.076 -DE/DX = 0.0 ! ! R18 R(14,16) 1.0742 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1933 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.1907 -DE/DX = 0.0 ! ! A3 A(3,1,6) 120.4942 -DE/DX = 0.0 ! ! A4 A(1,3,4) 119.0062 -DE/DX = 0.0 ! ! A5 A(1,3,5) 118.884 -DE/DX = 0.0 ! ! A6 A(1,3,14) 101.8573 -DE/DX = 0.0 ! ! A7 A(4,3,5) 113.8138 -DE/DX = 0.0 ! ! A8 A(4,3,14) 100.5697 -DE/DX = 0.0 ! ! A9 A(5,3,14) 96.4247 -DE/DX = 0.0 ! ! A10 A(3,5,15) 73.0394 -DE/DX = 0.0 ! ! A11 A(1,6,7) 118.9939 -DE/DX = 0.0 ! ! A12 A(1,6,8) 118.8674 -DE/DX = 0.0 ! ! A13 A(1,6,11) 101.8615 -DE/DX = 0.0 ! ! A14 A(7,6,8) 113.8243 -DE/DX = 0.0 ! ! A15 A(7,6,11) 100.5781 -DE/DX = 0.0 ! ! A16 A(8,6,11) 96.4461 -DE/DX = 0.0 ! ! A17 A(6,7,13) 69.5336 -DE/DX = 0.0 ! ! A18 A(10,9,11) 118.1933 -DE/DX = 0.0 ! ! A19 A(10,9,14) 118.1907 -DE/DX = 0.0 ! ! A20 A(11,9,14) 120.4942 -DE/DX = 0.0 ! ! A21 A(6,11,9) 101.8573 -DE/DX = 0.0 ! ! A22 A(6,11,12) 100.5697 -DE/DX = 0.0 ! ! A23 A(6,11,13) 96.4247 -DE/DX = 0.0 ! ! A24 A(9,11,12) 119.0062 -DE/DX = 0.0 ! ! A25 A(9,11,13) 118.884 -DE/DX = 0.0 ! ! A26 A(12,11,13) 113.8138 -DE/DX = 0.0 ! ! A27 A(7,13,11) 73.0394 -DE/DX = 0.0 ! ! A28 A(3,14,9) 101.8615 -DE/DX = 0.0 ! ! A29 A(3,14,15) 100.5781 -DE/DX = 0.0 ! ! A30 A(3,14,16) 96.4461 -DE/DX = 0.0 ! ! A31 A(9,14,15) 118.9939 -DE/DX = 0.0 ! ! A32 A(9,14,16) 118.8674 -DE/DX = 0.0 ! ! A33 A(15,14,16) 113.8243 -DE/DX = 0.0 ! ! A34 A(5,15,14) 69.5336 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 18.086 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 164.5085 -DE/DX = 0.0 ! ! D3 D(2,1,3,14) -91.2266 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) 177.7582 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) -35.8194 -DE/DX = 0.0 ! ! D6 D(6,1,3,14) 68.4455 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) -18.0956 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) -164.4879 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 91.2249 -DE/DX = 0.0 ! ! D10 D(3,1,6,7) -177.7682 -DE/DX = 0.0 ! ! D11 D(3,1,6,8) 35.8395 -DE/DX = 0.0 ! ! D12 D(3,1,6,11) -68.4477 -DE/DX = 0.0 ! ! D13 D(1,3,5,15) 128.5981 -DE/DX = 0.0 ! ! D14 D(4,3,5,15) -83.3199 -DE/DX = 0.0 ! ! D15 D(14,3,5,15) 21.2444 -DE/DX = 0.0 ! ! D16 D(1,3,14,9) -54.9756 -DE/DX = 0.0 ! ! D17 D(1,3,14,15) -177.869 -DE/DX = 0.0 ! ! D18 D(1,3,14,16) 66.3692 -DE/DX = 0.0 ! ! D19 D(4,3,14,9) -177.8777 -DE/DX = 0.0 ! ! D20 D(4,3,14,15) 59.2289 -DE/DX = 0.0 ! ! D21 D(4,3,14,16) -56.5329 -DE/DX = 0.0 ! ! D22 D(5,3,14,9) 66.3788 -DE/DX = 0.0 ! ! D23 D(5,3,14,15) -56.5146 -DE/DX = 0.0 ! ! D24 D(5,3,14,16) -172.2764 -DE/DX = 0.0 ! ! D25 D(3,5,15,14) -46.1865 -DE/DX = 0.0 ! ! D26 D(1,6,7,13) 88.1096 -DE/DX = 0.0 ! ! D27 D(8,6,7,13) -123.8875 -DE/DX = 0.0 ! ! D28 D(11,6,7,13) -21.9228 -DE/DX = 0.0 ! ! D29 D(1,6,11,9) 54.9756 -DE/DX = 0.0 ! ! D30 D(1,6,11,12) 177.8777 -DE/DX = 0.0 ! ! D31 D(1,6,11,13) -66.3788 -DE/DX = 0.0 ! ! D32 D(7,6,11,9) 177.869 -DE/DX = 0.0 ! ! D33 D(7,6,11,12) -59.2289 -DE/DX = 0.0 ! ! D34 D(7,6,11,13) 56.5146 -DE/DX = 0.0 ! ! D35 D(8,6,11,9) -66.3692 -DE/DX = 0.0 ! ! D36 D(8,6,11,12) 56.5329 -DE/DX = 0.0 ! ! D37 D(8,6,11,13) 172.2764 -DE/DX = 0.0 ! ! D38 D(6,7,13,11) 46.1865 -DE/DX = 0.0 ! ! D39 D(10,9,11,6) 91.2266 -DE/DX = 0.0 ! ! D40 D(10,9,11,12) -18.086 -DE/DX = 0.0 ! ! D41 D(10,9,11,13) -164.5085 -DE/DX = 0.0 ! ! D42 D(14,9,11,6) -68.4455 -DE/DX = 0.0 ! ! D43 D(14,9,11,12) -177.7582 -DE/DX = 0.0 ! ! D44 D(14,9,11,13) 35.8194 -DE/DX = 0.0 ! ! D45 D(10,9,14,3) -91.2249 -DE/DX = 0.0 ! ! D46 D(10,9,14,15) 18.0956 -DE/DX = 0.0 ! ! D47 D(10,9,14,16) 164.4879 -DE/DX = 0.0 ! ! D48 D(11,9,14,3) 68.4477 -DE/DX = 0.0 ! ! D49 D(11,9,14,15) 177.7682 -DE/DX = 0.0 ! ! D50 D(11,9,14,16) -35.8395 -DE/DX = 0.0 ! ! D51 D(6,11,13,7) -21.2444 -DE/DX = 0.0 ! ! D52 D(9,11,13,7) -128.5981 -DE/DX = 0.0 ! ! D53 D(12,11,13,7) 83.3199 -DE/DX = 0.0 ! ! D54 D(3,14,15,5) 21.9228 -DE/DX = 0.0 ! ! D55 D(9,14,15,5) -88.1096 -DE/DX = 0.0 ! ! D56 D(16,14,15,5) 123.8875 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-270|Freq|RHF|3-21G|C6H10|SA4213|07-Dec-2015 |0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||ch air_guess_ts_Ci_optfreq_HF321G SA4213TS||0,1|C,-1.0798722132,0.9014924 885,-0.3060442862|H,-1.3696490805,1.1341860079,-1.3156658514|C,0.02286 70187,1.5565271742,0.2278477193|H,0.3700290022,2.4607309386,-0.2408543 673|H,0.1762620495,1.5324732852,1.2908021914|C,-1.5260251109,-0.292725 7803,0.2461284771|H,-2.3599198848,-0.7982261912,-0.2086884683|H,-1.465 2619602,-0.4267486577,1.310231576|C,1.0798722132,-0.9014924885,0.30604 42862|H,1.3696490805,-1.1341860079,1.3156658514|C,-0.0228670187,-1.556 5271742,-0.2278477193|H,-0.3700290022,-2.4607309386,0.2408543673|H,-0. 1762620495,-1.5324732852,-1.2908021914|C,1.5260251109,0.2927257803,-0. 2461284771|H,2.3599198848,0.7982261912,0.2086884683|H,1.4652619602,0.4 267486577,-1.310231576||Version=EM64W-G09RevD.01|State=1-AG|HF=-231.61 93224|RMSD=3.964e-010|RMSF=2.138e-005|ZeroPoint=0.1526239|Thermal=0.15 79831|Dipole=0.,0.,0.|DipoleDeriv=-0.3976458,0.3532004,-0.0220505,0.35 59954,-0.2737949,0.0185505,0.2550718,-0.2135507,0.0339217,0.1003573,-0 .0579434,-0.0235543,-0.0588424,0.080918,0.0184261,-0.1134693,0.0937583 ,-0.0988573,-0.0281781,-0.0902261,-0.0136407,-0.080328,0.1853007,-0.10 53815,-0.0047855,0.1361731,0.0954858,0.1190252,-0.0292327,0.0206103,-0 .0895858,-0.0945803,0.0258034,0.0021761,0.0449578,0.0296233,0.0504449, -0.0130389,-0.0081737,0.0040506,0.0135264,0.0325608,-0.0050465,-0.0460 592,-0.0930849,0.2079618,-0.0372831,0.1006298,-0.0496568,-0.0509108,0. 0342061,-0.1354059,-0.0171468,0.09566,-0.0681946,-0.1231554,-0.0193698 ,-0.0630997,0.0915913,-0.0249398,-0.0421713,-0.0095795,0.0306115,0.016 2292,-0.0023208,-0.0344511,-0.0185334,0.0479495,0.0007744,0.0436307,0. 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File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 07 16:23:37 2015.