Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5520. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 10-Nov-2015 ****************************************** %chk=H:\3rd Year Comp\optfreq_chair_TS_guess_(B).chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity integral=gri d=ultrafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,18=20,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------------------- optfreq_chair_TS_guess_(B) -------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.4499 0.19318 -1.51045 H 0.47838 1.26459 -1.57901 H 1.2595 -0.35233 -1.95389 C -0.59703 -0.45747 -0.87118 H -0.57239 -1.53216 -0.83329 C -1.67366 0.18797 -0.2776 H -1.75126 1.25912 -0.28457 H -2.45817 -0.36146 0.20444 C -0.4499 -0.19318 1.51045 H -0.47838 -1.26459 1.57901 H -1.2595 0.35233 1.95389 C 0.59703 0.45747 0.87118 H 0.57239 1.53216 0.83329 C 1.67366 -0.18797 0.2776 H 1.75126 -1.25912 0.28457 H 2.45817 0.36146 -0.20444 Add virtual bond connecting atoms C9 and C6 Dist= 4.16D+00. Add virtual bond connecting atoms H11 and C6 Dist= 4.30D+00. Add virtual bond connecting atoms H11 and H8 Dist= 4.23D+00. Add virtual bond connecting atoms C12 and C4 Dist= 4.35D+00. Add virtual bond connecting atoms C14 and C1 Dist= 4.16D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.074 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0722 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3885 calculate D2E/DX2 analytically ! ! R4 R(1,14) 2.2 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0756 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.3885 calculate D2E/DX2 analytically ! ! R7 R(4,12) 2.3019 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.074 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0722 calculate D2E/DX2 analytically ! ! R10 R(6,9) 2.2 calculate D2E/DX2 analytically ! ! R11 R(6,11) 2.2755 calculate D2E/DX2 analytically ! ! R12 R(8,11) 2.2376 calculate D2E/DX2 analytically ! ! R13 R(9,10) 1.074 calculate D2E/DX2 analytically ! ! R14 R(9,11) 1.0722 calculate D2E/DX2 analytically ! ! R15 R(9,12) 1.3885 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.0756 calculate D2E/DX2 analytically ! ! R17 R(12,14) 1.3885 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.074 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.0722 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 117.4591 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 121.1212 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 102.1202 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 121.4197 calculate D2E/DX2 analytically ! ! A5 A(3,1,14) 80.0943 calculate D2E/DX2 analytically ! ! A6 A(4,1,14) 87.9392 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 117.8473 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 124.3054 calculate D2E/DX2 analytically ! ! A9 A(1,4,12) 76.7691 calculate D2E/DX2 analytically ! ! A10 A(5,4,6) 117.8473 calculate D2E/DX2 analytically ! ! A11 A(5,4,12) 111.013 calculate D2E/DX2 analytically ! ! A12 A(6,4,12) 83.9081 calculate D2E/DX2 analytically ! ! A13 A(4,6,7) 121.1212 calculate D2E/DX2 analytically ! ! A14 A(4,6,8) 121.4197 calculate D2E/DX2 analytically ! ! A15 A(4,6,9) 80.5378 calculate D2E/DX2 analytically ! ! A16 A(4,6,11) 108.1592 calculate D2E/DX2 analytically ! ! A17 A(7,6,8) 117.4591 calculate D2E/DX2 analytically ! ! A18 A(7,6,9) 102.6068 calculate D2E/DX2 analytically ! ! A19 A(7,6,11) 86.9893 calculate D2E/DX2 analytically ! ! A20 A(8,6,9) 87.2964 calculate D2E/DX2 analytically ! ! A21 A(6,9,10) 102.1202 calculate D2E/DX2 analytically ! ! A22 A(6,9,12) 87.9392 calculate D2E/DX2 analytically ! ! A23 A(10,9,11) 117.4591 calculate D2E/DX2 analytically ! ! A24 A(10,9,12) 121.1212 calculate D2E/DX2 analytically ! ! A25 A(11,9,12) 121.4197 calculate D2E/DX2 analytically ! ! A26 A(8,11,9) 85.3453 calculate D2E/DX2 analytically ! ! A27 A(4,12,9) 76.7691 calculate D2E/DX2 analytically ! ! A28 A(4,12,13) 111.013 calculate D2E/DX2 analytically ! ! A29 A(4,12,14) 83.9081 calculate D2E/DX2 analytically ! ! A30 A(9,12,13) 117.8473 calculate D2E/DX2 analytically ! ! A31 A(9,12,14) 124.3054 calculate D2E/DX2 analytically ! ! A32 A(13,12,14) 117.8473 calculate D2E/DX2 analytically ! ! A33 A(1,14,12) 80.5378 calculate D2E/DX2 analytically ! ! A34 A(1,14,15) 102.6068 calculate D2E/DX2 analytically ! ! A35 A(1,14,16) 87.2964 calculate D2E/DX2 analytically ! ! A36 A(12,14,15) 121.1212 calculate D2E/DX2 analytically ! ! A37 A(12,14,16) 121.4197 calculate D2E/DX2 analytically ! ! A38 A(15,14,16) 117.4591 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 180.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 0.0 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,12) -72.9988 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,5) 0.0 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,6) 180.0 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,12) 107.0012 calculate D2E/DX2 analytically ! ! D7 D(14,1,4,5) -77.0737 calculate D2E/DX2 analytically ! ! D8 D(14,1,4,6) 102.9263 calculate D2E/DX2 analytically ! ! D9 D(14,1,4,12) 29.9275 calculate D2E/DX2 analytically ! ! D10 D(2,1,14,12) 66.7081 calculate D2E/DX2 analytically ! ! D11 D(2,1,14,15) -173.3151 calculate D2E/DX2 analytically ! ! D12 D(2,1,14,16) -55.7683 calculate D2E/DX2 analytically ! ! D13 D(3,1,14,12) -177.1073 calculate D2E/DX2 analytically ! ! D14 D(3,1,14,15) -57.1305 calculate D2E/DX2 analytically ! ! D15 D(3,1,14,16) 60.4162 calculate D2E/DX2 analytically ! ! D16 D(4,1,14,12) -54.7079 calculate D2E/DX2 analytically ! ! D17 D(4,1,14,15) 65.2689 calculate D2E/DX2 analytically ! ! D18 D(4,1,14,16) -177.1843 calculate D2E/DX2 analytically ! ! D19 D(1,4,6,7) 0.0 calculate D2E/DX2 analytically ! ! D20 D(1,4,6,8) 180.0 calculate D2E/DX2 analytically ! ! D21 D(1,4,6,9) -99.082 calculate D2E/DX2 analytically ! ! D22 D(1,4,6,11) -97.6694 calculate D2E/DX2 analytically ! ! D23 D(5,4,6,7) 180.0 calculate D2E/DX2 analytically ! ! D24 D(5,4,6,8) 0.0 calculate D2E/DX2 analytically ! ! D25 D(5,4,6,9) 80.918 calculate D2E/DX2 analytically ! ! D26 D(5,4,6,11) 82.3306 calculate D2E/DX2 analytically ! ! D27 D(12,4,6,7) 69.4231 calculate D2E/DX2 analytically ! ! D28 D(12,4,6,8) -110.5769 calculate D2E/DX2 analytically ! ! D29 D(12,4,6,9) -29.6589 calculate D2E/DX2 analytically ! ! D30 D(12,4,6,11) -28.2463 calculate D2E/DX2 analytically ! ! D31 D(1,4,12,9) 180.0 calculate D2E/DX2 analytically ! ! D32 D(1,4,12,13) 64.9301 calculate D2E/DX2 analytically ! ! D33 D(1,4,12,14) -52.6016 calculate D2E/DX2 analytically ! ! D34 D(5,4,12,9) -64.9301 calculate D2E/DX2 analytically ! ! D35 D(5,4,12,13) 180.0 calculate D2E/DX2 analytically ! ! D36 D(5,4,12,14) 62.4683 calculate D2E/DX2 analytically ! ! D37 D(6,4,12,9) 52.6016 calculate D2E/DX2 analytically ! ! D38 D(6,4,12,13) -62.4683 calculate D2E/DX2 analytically ! ! D39 D(6,4,12,14) 180.0 calculate D2E/DX2 analytically ! ! D40 D(4,6,9,10) -66.7081 calculate D2E/DX2 analytically ! ! D41 D(4,6,9,12) 54.7079 calculate D2E/DX2 analytically ! ! D42 D(7,6,9,10) 173.3151 calculate D2E/DX2 analytically ! ! D43 D(7,6,9,12) -65.2689 calculate D2E/DX2 analytically ! ! D44 D(8,6,9,10) 55.7683 calculate D2E/DX2 analytically ! ! D45 D(8,6,9,12) 177.1843 calculate D2E/DX2 analytically ! ! D46 D(9,8,11,6) 59.5687 calculate D2E/DX2 analytically ! ! D47 D(10,9,11,8) -73.9103 calculate D2E/DX2 analytically ! ! D48 D(12,9,11,8) 106.0897 calculate D2E/DX2 analytically ! ! D49 D(6,9,12,4) -29.9275 calculate D2E/DX2 analytically ! ! D50 D(6,9,12,13) 77.0737 calculate D2E/DX2 analytically ! ! D51 D(6,9,12,14) -102.9263 calculate D2E/DX2 analytically ! ! D52 D(10,9,12,4) 72.9988 calculate D2E/DX2 analytically ! ! D53 D(10,9,12,13) -180.0 calculate D2E/DX2 analytically ! ! D54 D(10,9,12,14) 0.0 calculate D2E/DX2 analytically ! ! D55 D(11,9,12,4) -107.0012 calculate D2E/DX2 analytically ! ! D56 D(11,9,12,13) 0.0 calculate D2E/DX2 analytically ! ! D57 D(11,9,12,14) 180.0 calculate D2E/DX2 analytically ! ! D58 D(4,12,14,1) 29.6589 calculate D2E/DX2 analytically ! ! D59 D(4,12,14,15) -69.4231 calculate D2E/DX2 analytically ! ! D60 D(4,12,14,16) 110.5769 calculate D2E/DX2 analytically ! ! D61 D(9,12,14,1) 99.082 calculate D2E/DX2 analytically ! ! D62 D(9,12,14,15) 0.0 calculate D2E/DX2 analytically ! ! D63 D(9,12,14,16) -180.0 calculate D2E/DX2 analytically ! ! D64 D(13,12,14,1) -80.918 calculate D2E/DX2 analytically ! ! D65 D(13,12,14,15) 180.0 calculate D2E/DX2 analytically ! ! D66 D(13,12,14,16) 0.0 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 0.449896 0.193179 -1.510452 2 1 0 0.478382 1.264593 -1.579015 3 1 0 1.259496 -0.352329 -1.953889 4 6 0 -0.597030 -0.457470 -0.871178 5 1 0 -0.572395 -1.532164 -0.833290 6 6 0 -1.673664 0.187965 -0.277597 7 1 0 -1.751264 1.259119 -0.284569 8 1 0 -2.458167 -0.361456 0.204441 9 6 0 -0.449896 -0.193179 1.510452 10 1 0 -0.478382 -1.264593 1.579015 11 1 0 -1.259496 0.352329 1.953889 12 6 0 0.597030 0.457470 0.871178 13 1 0 0.572395 1.532164 0.833290 14 6 0 1.673664 -0.187965 0.277597 15 1 0 1.751264 -1.259119 0.284569 16 1 0 2.458167 0.361456 -0.204441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073983 0.000000 3 H 1.072226 1.834422 0.000000 4 C 1.388549 2.150126 2.151745 0.000000 5 H 2.116704 3.079300 2.450220 1.075644 0.000000 6 C 2.455497 2.735712 3.421302 1.388549 2.116704 7 H 2.735712 2.578166 3.801062 2.150126 3.079300 8 H 3.421302 3.801062 4.298778 2.151745 2.450220 9 C 3.175652 3.540001 3.866395 2.400763 2.702039 10 H 3.540001 4.157563 4.041517 2.582435 2.428919 11 H 3.866395 4.041517 4.702403 3.012580 3.433917 12 C 2.400763 2.582435 3.012580 2.301890 2.869043 13 H 2.702039 2.428919 3.433917 2.869043 3.671258 14 C 2.200000 2.643034 2.275539 2.558978 2.843540 15 H 2.650440 3.385601 2.464711 2.737312 2.592982 16 H 2.401486 2.573841 2.237603 3.232553 3.628436 6 7 8 9 10 6 C 0.000000 7 H 1.073983 0.000000 8 H 1.072226 1.834422 0.000000 9 C 2.200000 2.650440 2.401486 0.000000 10 H 2.643034 3.385601 2.573841 1.073983 0.000000 11 H 2.275539 2.464711 2.237603 1.072226 1.834422 12 C 2.558978 2.737312 3.232553 1.388549 2.150126 13 H 2.843540 2.592982 3.628436 2.116704 3.079300 14 C 3.413821 3.760348 4.136119 2.455497 2.735712 15 H 3.760348 4.351223 4.304826 2.735712 2.578166 16 H 4.136119 4.304826 4.985992 3.421302 3.801062 11 12 13 14 15 11 H 0.000000 12 C 2.151745 0.000000 13 H 2.450220 1.075644 0.000000 14 C 3.421302 1.388549 2.116704 0.000000 15 H 3.801062 2.150126 3.079300 1.073983 0.000000 16 H 4.298778 2.151745 2.450220 1.072226 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 0.449896 0.193179 -1.510452 2 1 0 0.478382 1.264593 -1.579015 3 1 0 1.259496 -0.352329 -1.953889 4 6 0 -0.597030 -0.457470 -0.871178 5 1 0 -0.572395 -1.532164 -0.833290 6 6 0 -1.673664 0.187965 -0.277597 7 1 0 -1.751264 1.259119 -0.284569 8 1 0 -2.458167 -0.361456 0.204441 9 6 0 -0.449896 -0.193179 1.510452 10 1 0 -0.478382 -1.264593 1.579015 11 1 0 -1.259496 0.352329 1.953889 12 6 0 0.597030 0.457470 0.871178 13 1 0 0.572395 1.532164 0.833290 14 6 0 1.673664 -0.187965 0.277597 15 1 0 1.751264 -1.259119 0.284569 16 1 0 2.458167 0.361456 -0.204441 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7060250 4.1433233 2.6251649 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 234.7147947252 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= 6.06D-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 (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.518873371 A.U. after 11 cycles NFock= 11 Conv=0.75D-08 -V/T= 2.0007 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= 5.76D-02 1.01D-01. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 4.34D-15 3.70D-09 XBig12= 2.63D-03 1.91D-02. 24 vectors produced by pass 2 Test12= 4.34D-15 3.70D-09 XBig12= 5.17D-05 1.22D-03. 24 vectors produced by pass 3 Test12= 4.34D-15 3.70D-09 XBig12= 5.70D-07 1.75D-04. 24 vectors produced by pass 4 Test12= 4.34D-15 3.70D-09 XBig12= 6.65D-09 1.78D-05. 24 vectors produced by pass 5 Test12= 4.34D-15 3.70D-09 XBig12= 6.59D-11 1.45D-06. 22 vectors produced by pass 6 Test12= 4.34D-15 3.70D-09 XBig12= 5.06D-13 1.13D-07. 5 vectors produced by pass 7 Test12= 4.34D-15 3.70D-09 XBig12= 2.75D-15 7.17D-09. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 171 with 27 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.17714 -11.17699 -11.16244 -11.16229 -11.15498 Alpha occ. eigenvalues -- -11.15435 -1.11411 -1.02106 -0.95800 -0.87050 Alpha occ. eigenvalues -- -0.76679 -0.76232 -0.64986 -0.63679 -0.61378 Alpha occ. eigenvalues -- -0.58716 -0.54854 -0.51769 -0.51285 -0.49860 Alpha occ. eigenvalues -- -0.49344 -0.28192 -0.25530 Alpha virt. eigenvalues -- 0.12622 0.20492 0.26107 0.26408 0.27172 Alpha virt. eigenvalues -- 0.30153 0.31915 0.33587 0.36385 0.37862 Alpha virt. eigenvalues -- 0.38005 0.38131 0.43946 0.52599 0.55058 Alpha virt. eigenvalues -- 0.57063 0.62160 0.87360 0.88223 0.92672 Alpha virt. eigenvalues -- 0.93972 0.96921 1.01689 1.03561 1.06985 Alpha virt. eigenvalues -- 1.07084 1.08816 1.09493 1.15743 1.18656 Alpha virt. eigenvalues -- 1.23474 1.29264 1.29903 1.32891 1.35160 Alpha virt. eigenvalues -- 1.35290 1.38692 1.41524 1.42001 1.42728 Alpha virt. eigenvalues -- 1.47651 1.55686 1.58371 1.66472 1.77260 Alpha virt. eigenvalues -- 1.83111 1.85127 2.10196 2.20863 2.35975 Alpha virt. eigenvalues -- 2.58516 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.418443 0.399558 0.395979 0.489336 -0.037612 -0.093081 2 H 0.399558 0.465473 -0.020013 -0.052809 0.001854 0.001650 3 H 0.395979 -0.020013 0.454165 -0.045948 -0.001347 0.002456 4 C 0.489336 -0.052809 -0.045948 5.483700 0.406266 0.479996 5 H -0.037612 0.001854 -0.001347 0.406266 0.446459 -0.039008 6 C -0.093081 0.001650 0.002456 0.479996 -0.039008 5.354694 7 H 0.001855 0.001416 0.000009 -0.051409 0.001829 0.396114 8 H 0.002451 0.000012 -0.000044 -0.046064 -0.001301 0.392850 9 C -0.029511 0.000734 0.000211 -0.110555 0.000299 0.021330 10 H 0.000734 -0.000003 -0.000005 -0.001575 0.000429 -0.007805 11 H 0.000211 -0.000005 -0.000001 -0.001064 0.000109 -0.011186 12 C -0.110555 -0.001575 -0.001064 -0.217932 0.000261 -0.076820 13 H 0.000299 0.000429 0.000109 0.000261 0.000050 0.000923 14 C 0.021330 -0.007805 -0.011186 -0.076820 0.000923 -0.010977 15 H -0.006711 0.000336 -0.000316 -0.000057 0.000638 0.000261 16 H -0.008819 0.000018 -0.002333 0.000909 0.000043 0.000007 7 8 9 10 11 12 1 C 0.001855 0.002451 -0.029511 0.000734 0.000211 -0.110555 2 H 0.001416 0.000012 0.000734 -0.000003 -0.000005 -0.001575 3 H 0.000009 -0.000044 0.000211 -0.000005 -0.000001 -0.001064 4 C -0.051409 -0.046064 -0.110555 -0.001575 -0.001064 -0.217932 5 H 0.001829 -0.001301 0.000299 0.000429 0.000109 0.000261 6 C 0.396114 0.392850 0.021330 -0.007805 -0.011186 -0.076820 7 H 0.457916 -0.020318 -0.006711 0.000336 -0.000316 -0.000057 8 H -0.020318 0.449638 -0.008819 0.000018 -0.002333 0.000909 9 C -0.006711 -0.008819 5.418443 0.399558 0.395979 0.489336 10 H 0.000336 0.000018 0.399558 0.465473 -0.020013 -0.052809 11 H -0.000316 -0.002333 0.395979 -0.020013 0.454165 -0.045948 12 C -0.000057 0.000909 0.489336 -0.052809 -0.045948 5.483700 13 H 0.000638 0.000043 -0.037612 0.001854 -0.001347 0.406266 14 C 0.000261 0.000007 -0.093081 0.001650 0.002456 0.479996 15 H 0.000002 0.000001 0.001855 0.001416 0.000009 -0.051409 16 H 0.000001 0.000000 0.002451 0.000012 -0.000044 -0.046064 13 14 15 16 1 C 0.000299 0.021330 -0.006711 -0.008819 2 H 0.000429 -0.007805 0.000336 0.000018 3 H 0.000109 -0.011186 -0.000316 -0.002333 4 C 0.000261 -0.076820 -0.000057 0.000909 5 H 0.000050 0.000923 0.000638 0.000043 6 C 0.000923 -0.010977 0.000261 0.000007 7 H 0.000638 0.000261 0.000002 0.000001 8 H 0.000043 0.000007 0.000001 0.000000 9 C -0.037612 -0.093081 0.001855 0.002451 10 H 0.001854 0.001650 0.001416 0.000012 11 H -0.001347 0.002456 0.000009 -0.000044 12 C 0.406266 0.479996 -0.051409 -0.046064 13 H 0.446459 -0.039008 0.001829 -0.001301 14 C -0.039008 5.354694 0.396114 0.392850 15 H 0.001829 0.396114 0.457916 -0.020318 16 H -0.001301 0.392850 -0.020318 0.449638 Mulliken charges: 1 1 C -0.443908 2 H 0.210731 3 H 0.229325 4 C -0.256236 5 H 0.220108 6 C -0.411404 7 H 0.218434 8 H 0.232949 9 C -0.443908 10 H 0.210731 11 H 0.229325 12 C -0.256236 13 H 0.220108 14 C -0.411404 15 H 0.218434 16 H 0.232949 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.003852 4 C -0.036128 6 C 0.039979 9 C -0.003852 12 C -0.036128 14 C 0.039979 APT charges: 1 1 C -0.881384 2 H 0.390181 3 H 0.475032 4 C -0.457691 5 H 0.427027 6 C -0.857994 7 H 0.401441 8 H 0.503388 9 C -0.881384 10 H 0.390181 11 H 0.475032 12 C -0.457691 13 H 0.427027 14 C -0.857994 15 H 0.401441 16 H 0.503388 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.016171 4 C -0.030664 6 C 0.046835 9 C -0.016171 12 C -0.030664 14 C 0.046835 Electronic spatial extent (au): = 550.7389 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= -37.6083 YY= -35.6475 ZZ= -45.7438 XY= -0.7825 XZ= -5.4476 YZ= -0.9585 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.0582 YY= 4.0190 ZZ= -6.0773 XY= -0.7825 XZ= -5.4476 YZ= -0.9585 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= -340.4720 YYYY= -91.8428 ZZZZ= -346.0986 XXXY= 0.0104 XXXZ= -19.2433 YYYX= -1.8867 YYYZ= -1.7334 ZZZX= -15.7763 ZZZY= -1.4515 XXYY= -71.7410 XXZZ= -114.3198 YYZZ= -66.9620 XXYZ= -1.0698 YYXZ= -1.1068 ZZXY= -2.4472 N-N= 2.347147947252D+02 E-N=-1.007660874846D+03 KE= 2.313473505989D+02 Symmetry AG KE= 1.141484108767D+02 Symmetry AU KE= 1.171989397222D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 83.019 -5.190 50.899 -9.205 -7.493 66.985 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 -0.011640100 -0.029866711 0.016371918 2 1 -0.000665802 -0.001782354 -0.003508166 3 1 -0.009702375 -0.000925120 -0.013828834 4 6 -0.061527124 0.003836270 -0.108720604 5 1 0.000429576 0.001430678 0.000785556 6 6 0.033206133 -0.029462813 0.002153435 7 1 -0.001658135 -0.001214486 -0.002362778 8 1 -0.005178097 -0.000393859 -0.011295173 9 6 0.011640100 0.029866711 -0.016371918 10 1 0.000665802 0.001782354 0.003508166 11 1 0.009702375 0.000925120 0.013828834 12 6 0.061527124 -0.003836270 0.108720604 13 1 -0.000429576 -0.001430678 -0.000785556 14 6 -0.033206133 0.029462813 -0.002153435 15 1 0.001658135 0.001214486 0.002362778 16 1 0.005178097 0.000393859 0.011295173 ------------------------------------------------------------------- Cartesian Forces: Max 0.108720604 RMS 0.028402412 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.053984269 RMS 0.009797057 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 --- -0.06586 -0.00273 0.00873 0.01058 0.01210 Eigenvalues --- 0.01430 0.01520 0.01737 0.01929 0.02282 Eigenvalues --- 0.02417 0.02487 0.02861 0.03095 0.03303 Eigenvalues --- 0.04340 0.05784 0.05995 0.06144 0.06334 Eigenvalues --- 0.06665 0.07020 0.07699 0.08268 0.08816 Eigenvalues --- 0.09723 0.10390 0.10661 0.30693 0.34356 Eigenvalues --- 0.37541 0.38897 0.39053 0.39640 0.39693 Eigenvalues --- 0.39851 0.39892 0.40151 0.40446 0.40513 Eigenvalues --- 0.41340 0.49764 Eigenvectors required to have negative eigenvalues: R4 R10 D57 D56 D55 1 -0.47656 0.37906 0.24062 0.19265 0.17156 D5 D4 R11 D48 D66 1 0.16766 0.16232 0.16101 -0.15156 0.15012 RFO step: Lambda0=1.906282790D-04 Lambda=-6.68372038D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.395 Iteration 1 RMS(Cart)= 0.03369567 RMS(Int)= 0.00097293 Iteration 2 RMS(Cart)= 0.00074712 RMS(Int)= 0.00074472 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00074472 ClnCor: largest displacement from symmetrization is 7.15D-02 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02953 -0.00157 0.00000 -0.00116 -0.00116 2.02838 R2 2.02621 -0.00114 0.00000 0.00061 0.00061 2.02682 R3 2.62398 -0.02533 0.00000 -0.01497 -0.01546 2.60852 R4 4.15740 0.03421 0.00000 -0.03974 -0.04749 4.10991 R5 2.03267 -0.00139 0.00000 0.00003 0.00003 2.03271 R6 2.62398 -0.02362 0.00000 -0.01174 -0.01147 2.61251 R7 4.34994 0.05398 0.00000 0.20129 0.18796 4.53790 R8 2.02953 -0.00108 0.00000 -0.00128 -0.00128 2.02825 R9 2.02621 -0.00502 0.00000 -0.00194 -0.00223 2.02398 R10 4.15740 0.01343 0.00000 -0.05534 -0.04749 4.10991 R11 4.30015 0.01459 0.00000 0.03655 0.08661 4.38676 R12 4.22846 0.01125 0.00000 0.05367 0.11919 4.34765 R13 2.02953 -0.00157 0.00000 -0.00064 -0.00116 2.02838 R14 2.02621 -0.00931 0.00000 -0.00597 0.00061 2.02682 R15 2.62398 -0.02493 0.00000 -0.01583 -0.01546 2.60852 R16 2.03267 -0.00139 0.00000 0.00002 0.00003 2.03271 R17 2.62398 -0.02788 0.00000 -0.01195 -0.01147 2.61251 R18 2.02953 -0.00108 0.00000 -0.00136 -0.00128 2.02825 R19 2.02621 -0.00109 0.00000 0.00026 -0.00223 2.02398 A1 2.05005 -0.00126 0.00000 -0.00374 -0.00367 2.04638 A2 2.11396 0.00065 0.00000 -0.00005 -0.00042 2.11354 A3 1.78233 -0.00967 0.00000 -0.03124 -0.02847 1.75386 A4 2.11917 0.00060 0.00000 0.00379 0.00141 2.12058 A5 1.39791 0.01657 0.00000 0.06924 0.06731 1.46522 A6 1.53483 0.00101 0.00000 0.02883 0.02832 1.56315 A7 2.05682 -0.00153 0.00000 0.00353 0.00388 2.06070 A8 2.16954 -0.00012 0.00000 -0.00881 -0.01108 2.15846 A9 1.33987 0.00508 0.00000 -0.01919 -0.02044 1.31944 A10 2.05682 0.00165 0.00000 0.00528 0.00615 2.06297 A11 1.93754 -0.00194 0.00000 0.04225 0.04131 1.97886 A12 1.46447 -0.01034 0.00000 -0.06024 -0.05832 1.40616 A13 2.11396 0.00109 0.00000 0.00005 -0.00025 2.11371 A14 2.11917 -0.00102 0.00000 0.00320 0.00199 2.12116 A15 1.40565 0.01403 0.00000 0.05915 0.06215 1.46780 A16 1.88773 0.01028 0.00000 0.05815 0.05710 1.94483 A17 2.05005 -0.00007 0.00000 -0.00325 -0.00326 2.04679 A18 1.79083 -0.00870 0.00000 -0.03260 -0.03522 1.75560 A19 1.51825 -0.00458 0.00000 -0.01987 -0.02884 1.48941 A20 1.52361 -0.00047 0.00000 0.02228 0.02224 1.54585 A21 1.78233 -0.00737 0.00000 -0.03031 -0.02847 1.75386 A22 1.53483 0.00537 0.00000 0.03435 0.02832 1.56315 A23 2.05005 -0.00437 0.00000 -0.01438 -0.00367 2.04638 A24 2.11396 0.00145 0.00000 -0.00241 -0.00042 2.11354 A25 2.11917 0.00293 0.00000 0.01679 0.00141 2.12058 A26 1.48956 0.00133 0.00000 -0.02915 -0.05750 1.43206 A27 1.33987 -0.00059 0.00000 -0.02893 -0.02044 1.31944 A28 1.93754 -0.00227 0.00000 0.04430 0.04131 1.97886 A29 1.46447 -0.00636 0.00000 -0.05973 -0.05832 1.40616 A30 2.05682 0.00003 0.00000 0.00830 0.00388 2.06070 A31 2.16954 -0.00088 0.00000 -0.01309 -0.01108 2.15846 A32 2.05682 0.00084 0.00000 0.00479 0.00615 2.06297 A33 1.40565 0.01340 0.00000 0.06397 0.06215 1.46780 A34 1.79083 -0.01216 0.00000 -0.04093 -0.03522 1.75560 A35 1.52361 0.00686 0.00000 0.03783 0.02224 1.54585 A36 2.11396 -0.00152 0.00000 -0.00204 -0.00025 2.11371 A37 2.11917 0.00170 0.00000 0.00298 0.00199 2.12116 A38 2.05005 -0.00017 0.00000 -0.00094 -0.00326 2.04679 D1 3.14159 -0.00188 0.00000 -0.03021 -0.03032 3.11127 D2 0.00000 -0.01084 0.00000 -0.08078 -0.08052 -0.08052 D3 -1.27407 -0.00151 0.00000 0.00818 0.00649 -1.26758 D4 0.00000 0.00765 0.00000 0.05048 0.05056 0.05056 D5 3.14159 -0.00131 0.00000 -0.00009 0.00036 -3.14124 D6 1.86752 0.00802 0.00000 0.08887 0.08737 1.95489 D7 -1.34519 -0.01253 0.00000 -0.04922 -0.04640 -1.39159 D8 1.79640 -0.02149 0.00000 -0.09979 -0.09661 1.69979 D9 0.52233 -0.01216 0.00000 -0.01083 -0.00960 0.51273 D10 1.16428 -0.00118 0.00000 -0.02001 -0.02071 1.14357 D11 -3.02492 0.00020 0.00000 -0.00914 -0.00981 -3.03473 D12 -0.97334 0.00081 0.00000 -0.00409 -0.01075 -0.98409 D13 -3.09111 0.00094 0.00000 -0.01045 -0.01249 -3.10360 D14 -0.99712 0.00232 0.00000 0.00042 -0.00159 -0.99871 D15 1.05446 0.00293 0.00000 0.00547 -0.00253 1.05193 D16 -0.95483 -0.00122 0.00000 -0.02380 -0.02377 -0.97861 D17 1.13916 0.00016 0.00000 -0.01294 -0.01287 1.12628 D18 -3.09245 0.00077 0.00000 -0.00789 -0.01382 -3.10627 D19 0.00000 0.00885 0.00000 0.07585 0.07582 0.07582 D20 3.14159 0.00214 0.00000 0.01532 0.01480 -3.12679 D21 -1.72931 0.01091 0.00000 0.07941 0.08033 -1.64897 D22 -1.70465 0.00737 0.00000 0.06245 0.07443 -1.63022 D23 3.14159 -0.00010 0.00000 0.02528 0.02556 -3.11604 D24 0.00000 -0.00681 0.00000 -0.03525 -0.03546 -0.03546 D25 1.41229 0.00195 0.00000 0.02884 0.03007 1.44235 D26 1.43694 -0.00159 0.00000 0.01188 0.02416 1.46110 D27 1.21166 0.00738 0.00000 0.00849 0.00852 1.22018 D28 -1.92993 0.00067 0.00000 -0.05203 -0.05250 -1.98243 D29 -0.51765 0.00943 0.00000 0.01206 0.01303 -0.50462 D30 -0.49299 0.00589 0.00000 -0.00490 0.00713 -0.48586 D31 3.14159 0.00040 0.00000 0.00387 0.00000 3.14159 D32 1.13324 0.00037 0.00000 0.00758 0.00604 1.13928 D33 -0.91807 0.00205 0.00000 0.02145 0.01974 -0.89833 D34 -1.13324 0.00051 0.00000 -0.00174 -0.00604 -1.13928 D35 3.14159 0.00048 0.00000 0.00197 0.00000 3.14159 D36 1.09028 0.00216 0.00000 0.01584 0.01370 1.10398 D37 0.91807 -0.00177 0.00000 -0.01544 -0.01974 0.89833 D38 -1.09028 -0.00181 0.00000 -0.01173 -0.01370 -1.10398 D39 3.14159 -0.00013 0.00000 0.00214 0.00000 3.14159 D40 -1.16428 0.00366 0.00000 0.03042 0.02071 -1.14357 D41 0.95483 0.00572 0.00000 0.03314 0.02377 0.97861 D42 3.02492 -0.00029 0.00000 0.01872 0.00981 3.03473 D43 -1.13916 0.00177 0.00000 0.02144 0.01287 -1.12628 D44 0.97334 0.00044 0.00000 0.01905 0.01075 0.98409 D45 3.09245 0.00250 0.00000 0.02177 0.01382 3.10627 D46 1.03967 -0.00319 0.00000 -0.04642 -0.03607 1.00359 D47 -1.28998 0.00305 0.00000 -0.00074 -0.01242 -1.30240 D48 1.85162 0.00409 0.00000 0.05495 0.06548 1.91709 D49 -0.52233 0.00857 0.00000 0.00612 0.00960 -0.51273 D50 1.34519 0.00570 0.00000 0.04176 0.04640 1.39159 D51 -1.79640 0.01686 0.00000 0.10013 0.09661 -1.69979 D52 1.27407 0.00336 0.00000 -0.00866 -0.00649 1.26758 D53 -3.14159 0.00049 0.00000 0.02698 0.03032 -3.11127 D54 0.00000 0.01165 0.00000 0.08535 0.08052 0.08052 D55 -1.86752 0.00228 0.00000 -0.06639 -0.08737 -1.95489 D56 0.00000 -0.00059 0.00000 -0.03075 -0.05056 -0.05056 D57 3.14159 0.01057 0.00000 0.02762 -0.00036 3.14124 D58 0.51765 -0.01167 0.00000 -0.01579 -0.01303 0.50462 D59 -1.21166 -0.00538 0.00000 -0.00544 -0.00852 -1.22018 D60 1.92993 0.00477 0.00000 0.07016 0.05250 1.98243 D61 1.72931 -0.01698 0.00000 -0.09349 -0.08033 1.64897 D62 0.00000 -0.01070 0.00000 -0.08314 -0.07582 -0.07582 D63 -3.14159 -0.00055 0.00000 -0.00755 -0.01480 3.12679 D64 -1.41229 -0.00582 0.00000 -0.03512 -0.03007 -1.44235 D65 3.14159 0.00046 0.00000 -0.02477 -0.02556 3.11604 D66 0.00000 0.01061 0.00000 0.05083 0.03546 0.03546 Item Value Threshold Converged? Maximum Force 0.053984 0.000450 NO RMS Force 0.009797 0.000300 NO Maximum Displacement 0.133525 0.001800 NO RMS Displacement 0.033556 0.001200 NO Predicted change in Energy=-2.955050D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.449956 0.162506 -1.514508 2 1 0 0.480969 1.233689 -1.575591 3 1 0 1.235819 -0.380157 -2.002663 4 6 0 -0.609175 -0.486925 -0.912927 5 1 0 -0.604196 -1.562538 -0.903949 6 6 0 -1.645212 0.166941 -0.272355 7 1 0 -1.708893 1.238357 -0.272272 8 1 0 -2.443955 -0.372207 0.195049 9 6 0 -0.449956 -0.162506 1.514508 10 1 0 -0.480969 -1.233689 1.575591 11 1 0 -1.235819 0.380157 2.002663 12 6 0 0.609175 0.486925 0.912927 13 1 0 0.604196 1.562538 0.903949 14 6 0 1.645212 -0.166941 0.272355 15 1 0 1.708893 -1.238357 0.272272 16 1 0 2.443955 0.372207 -0.195049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073371 0.000000 3 H 1.072548 1.832126 0.000000 4 C 1.380369 2.141974 2.145443 0.000000 5 H 2.111822 3.073690 2.447621 1.075661 0.000000 6 C 2.435712 2.712383 3.404941 1.382479 2.115118 7 H 2.713160 2.548364 3.779573 2.143926 3.076424 8 H 3.403414 3.777467 4.286110 2.146437 2.451408 9 C 3.176540 3.516346 3.906367 2.454188 2.798716 10 H 3.516346 4.116215 4.059530 2.601310 2.504285 11 H 3.906367 4.059530 4.767569 3.105669 3.552662 12 C 2.454188 2.601310 3.105669 2.401354 2.995597 13 H 2.798716 2.504285 3.552662 2.995597 3.807204 14 C 2.174868 2.594635 2.321373 2.567011 2.896760 15 H 2.596135 3.321657 2.477022 2.709757 2.615142 16 H 2.400204 2.549777 2.300677 3.251932 3.679266 6 7 8 9 10 6 C 0.000000 7 H 1.073306 0.000000 8 H 1.071046 1.831016 0.000000 9 C 2.174868 2.596135 2.400204 0.000000 10 H 2.594635 3.321657 2.549777 1.073371 0.000000 11 H 2.321373 2.477022 2.300677 1.072548 1.832126 12 C 2.567011 2.709757 3.251932 1.380369 2.141974 13 H 2.896760 2.615142 3.679266 2.111822 3.073690 14 C 3.351877 3.677160 4.095046 2.435712 2.712383 15 H 3.677160 4.255808 4.242915 2.713160 2.548364 16 H 4.095046 4.242915 4.959637 3.403414 3.777467 11 12 13 14 15 11 H 0.000000 12 C 2.145443 0.000000 13 H 2.447621 1.075661 0.000000 14 C 3.404941 1.382479 2.115118 0.000000 15 H 3.779573 2.143926 3.076424 1.073306 0.000000 16 H 4.286110 2.146437 2.451408 1.071046 1.831016 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 0.449956 0.162506 -1.514508 2 1 0 0.480969 1.233689 -1.575591 3 1 0 1.235819 -0.380157 -2.002663 4 6 0 -0.609175 -0.486925 -0.912927 5 1 0 -0.604196 -1.562538 -0.903949 6 6 0 -1.645212 0.166941 -0.272355 7 1 0 -1.708893 1.238357 -0.272272 8 1 0 -2.443955 -0.372207 0.195049 9 6 0 -0.449956 -0.162506 1.514508 10 1 0 -0.480969 -1.233689 1.575591 11 1 0 -1.235819 0.380157 2.002663 12 6 0 0.609175 0.486925 0.912927 13 1 0 0.604196 1.562538 0.903949 14 6 0 1.645212 -0.166941 0.272355 15 1 0 1.708893 -1.238357 0.272272 16 1 0 2.443955 0.372207 -0.195049 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6028211 4.2106905 2.6196418 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 234.5865348654 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= 6.27D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "H:\3rd Year Comp\optfreq_chair_TS_guess_(B).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.004995 -0.000048 -0.001278 Ang= 0.59 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (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) = -231.548265244 A.U. after 11 cycles NFock= 11 Conv=0.39D-08 -V/T= 2.0008 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001477776 -0.026284006 0.016880173 2 1 -0.000842620 -0.001214507 -0.003634282 3 1 -0.008439804 -0.000014513 -0.011894610 4 6 -0.051998157 0.000980368 -0.088768933 5 1 -0.000157219 0.000954292 0.000406244 6 6 0.028369875 -0.025900000 0.008801672 7 1 -0.002168934 -0.000855149 -0.002751689 8 1 -0.005960309 -0.000528852 -0.010058254 9 6 0.001477776 0.026284006 -0.016880173 10 1 0.000842620 0.001214507 0.003634282 11 1 0.008439804 0.000014513 0.011894610 12 6 0.051998157 -0.000980368 0.088768933 13 1 0.000157219 -0.000954292 -0.000406244 14 6 -0.028369875 0.025900000 -0.008801672 15 1 0.002168934 0.000855149 0.002751689 16 1 0.005960309 0.000528852 0.010058254 ------------------------------------------------------------------- Cartesian Forces: Max 0.088768933 RMS 0.023712674 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043681626 RMS 0.007558082 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 --- -0.06582 0.00038 0.00854 0.01055 0.01210 Eigenvalues --- 0.01430 0.01519 0.01734 0.01929 0.02281 Eigenvalues --- 0.02417 0.02485 0.02859 0.03092 0.03300 Eigenvalues --- 0.04346 0.05781 0.05983 0.06139 0.06330 Eigenvalues --- 0.06639 0.07008 0.07691 0.08256 0.08800 Eigenvalues --- 0.09679 0.10325 0.10594 0.30665 0.34326 Eigenvalues --- 0.37526 0.38893 0.39054 0.39641 0.39692 Eigenvalues --- 0.39850 0.39891 0.40153 0.40446 0.40512 Eigenvalues --- 0.41332 0.49800 Eigenvectors required to have negative eigenvalues: R4 R10 D57 D56 D55 1 -0.47926 0.38198 0.24035 0.19225 0.17303 D5 D4 R11 D48 D66 1 0.16726 0.16102 0.16036 -0.15230 0.14869 RFO step: Lambda0=1.086620907D-04 Lambda=-5.20961090D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.579 Iteration 1 RMS(Cart)= 0.03231295 RMS(Int)= 0.00144626 Iteration 2 RMS(Cart)= 0.00118655 RMS(Int)= 0.00063761 Iteration 3 RMS(Cart)= 0.00000074 RMS(Int)= 0.00063761 ClnCor: largest displacement from symmetrization is 8.72D-02 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02838 -0.00103 0.00000 -0.00086 -0.00086 2.02752 R2 2.02682 -0.00076 0.00000 0.00044 0.00044 2.02726 R3 2.60852 -0.01586 0.00000 -0.01381 -0.01428 2.59424 R4 4.10991 0.02543 0.00000 0.00630 -0.00544 4.10446 R5 2.03271 -0.00095 0.00000 0.00007 0.00007 2.03277 R6 2.61251 -0.01506 0.00000 -0.01143 -0.01120 2.60131 R7 4.53790 0.04368 0.00000 0.22073 0.20625 4.74415 R8 2.02825 -0.00073 0.00000 -0.00107 -0.00107 2.02718 R9 2.02398 -0.00320 0.00000 -0.00150 -0.00171 2.02227 R10 4.10991 0.00956 0.00000 -0.01491 -0.00544 4.10446 R11 4.38676 0.01090 0.00000 0.05198 0.11784 4.50460 R12 4.34765 0.00914 0.00000 0.06720 0.15019 4.49784 R13 2.02838 -0.00103 0.00000 -0.00035 -0.00086 2.02752 R14 2.02682 -0.00815 0.00000 -0.00664 0.00044 2.02726 R15 2.60852 -0.01513 0.00000 -0.01284 -0.01428 2.59424 R16 2.03271 -0.00095 0.00000 0.00008 0.00007 2.03277 R17 2.61251 -0.01830 0.00000 -0.01239 -0.01120 2.60131 R18 2.02825 -0.00073 0.00000 -0.00108 -0.00107 2.02718 R19 2.02398 0.00032 0.00000 0.00150 -0.00171 2.02227 A1 2.04638 -0.00091 0.00000 -0.00410 -0.00400 2.04238 A2 2.11354 0.00018 0.00000 -0.00017 -0.00058 2.11296 A3 1.75386 -0.00770 0.00000 -0.03165 -0.02781 1.72606 A4 2.12058 0.00015 0.00000 -0.00081 -0.00292 2.11766 A5 1.46522 0.01328 0.00000 0.06754 0.06561 1.53083 A6 1.56315 0.00176 0.00000 0.02774 0.02623 1.58937 A7 2.06070 -0.00103 0.00000 0.00095 0.00115 2.06185 A8 2.15846 -0.00028 0.00000 -0.00564 -0.00763 2.15084 A9 1.31944 0.00261 0.00000 -0.01298 -0.01414 1.30530 A10 2.06297 0.00098 0.00000 0.00236 0.00284 2.06581 A11 1.97886 -0.00041 0.00000 0.02502 0.02453 2.00339 A12 1.40616 -0.00831 0.00000 -0.05321 -0.05184 1.35432 A13 2.11371 0.00066 0.00000 0.00113 0.00065 2.11436 A14 2.12116 -0.00082 0.00000 -0.00044 -0.00147 2.11969 A15 1.46780 0.01159 0.00000 0.06084 0.06388 1.53168 A16 1.94483 0.00849 0.00000 0.05553 0.05299 1.99782 A17 2.04679 -0.00018 0.00000 -0.00380 -0.00390 2.04289 A18 1.75560 -0.00679 0.00000 -0.02905 -0.03199 1.72362 A19 1.48941 -0.00319 0.00000 -0.01636 -0.02541 1.46400 A20 1.54585 0.00027 0.00000 0.01837 0.01851 1.56435 A21 1.75386 -0.00601 0.00000 -0.02907 -0.02781 1.72606 A22 1.56315 0.00504 0.00000 0.03336 0.02623 1.58937 A23 2.04638 -0.00384 0.00000 -0.01613 -0.00400 2.04238 A24 2.11354 0.00071 0.00000 -0.00123 -0.00058 2.11296 A25 2.12058 0.00300 0.00000 0.01423 -0.00292 2.11766 A26 1.43206 0.00107 0.00000 -0.02000 -0.05500 1.37706 A27 1.31944 -0.00174 0.00000 -0.02372 -0.01414 1.30530 A28 1.97886 -0.00060 0.00000 0.02609 0.02453 2.00339 A29 1.40616 -0.00541 0.00000 -0.05099 -0.05184 1.35432 A30 2.06070 0.00026 0.00000 0.00535 0.00115 2.06185 A31 2.15846 -0.00098 0.00000 -0.00971 -0.00763 2.15084 A32 2.06297 0.00031 0.00000 0.00170 0.00284 2.06581 A33 1.46780 0.01112 0.00000 0.06480 0.06388 1.53168 A34 1.75560 -0.00935 0.00000 -0.03826 -0.03199 1.72362 A35 1.54585 0.00598 0.00000 0.03725 0.01851 1.56435 A36 2.11371 -0.00123 0.00000 -0.00146 0.00065 2.11436 A37 2.12116 0.00085 0.00000 -0.00118 -0.00147 2.11969 A38 2.04679 -0.00010 0.00000 -0.00130 -0.00390 2.04289 D1 3.11127 -0.00195 0.00000 -0.02231 -0.02230 3.08897 D2 -0.08052 -0.00976 0.00000 -0.07795 -0.07783 -0.15835 D3 -1.26758 -0.00108 0.00000 -0.00013 -0.00119 -1.26877 D4 0.05056 0.00681 0.00000 0.05425 0.05428 0.10484 D5 -3.14124 -0.00100 0.00000 -0.00138 -0.00125 3.14070 D6 1.95489 0.00768 0.00000 0.07643 0.07539 2.03028 D7 -1.39159 -0.00988 0.00000 -0.04242 -0.03888 -1.43047 D8 1.69979 -0.01769 0.00000 -0.09806 -0.09440 1.60539 D9 0.51273 -0.00902 0.00000 -0.02024 -0.01776 0.49497 D10 1.14357 -0.00045 0.00000 -0.00859 -0.01075 1.13282 D11 -3.03473 0.00013 0.00000 0.00041 -0.00073 -3.03546 D12 -0.98409 0.00056 0.00000 0.00380 -0.00356 -0.98765 D13 -3.10360 0.00086 0.00000 -0.00155 -0.00480 -3.10840 D14 -0.99871 0.00144 0.00000 0.00744 0.00522 -0.99349 D15 1.05193 0.00187 0.00000 0.01083 0.00240 1.05433 D16 -0.97861 -0.00020 0.00000 -0.01099 -0.01241 -0.99101 D17 1.12628 0.00037 0.00000 -0.00200 -0.00239 1.12390 D18 -3.10627 0.00081 0.00000 0.00139 -0.00521 -3.11148 D19 0.07582 0.00850 0.00000 0.07554 0.07573 0.15155 D20 -3.12679 0.00184 0.00000 0.01340 0.01328 -3.11351 D21 -1.64897 0.00954 0.00000 0.07331 0.07476 -1.57421 D22 -1.63022 0.00658 0.00000 0.05886 0.07241 -1.55782 D23 -3.11604 0.00063 0.00000 0.01980 0.02004 -3.09600 D24 -0.03546 -0.00603 0.00000 -0.04234 -0.04241 -0.07788 D25 1.44235 0.00167 0.00000 0.01756 0.01907 1.46142 D26 1.46110 -0.00129 0.00000 0.00312 0.01672 1.47782 D27 1.22018 0.00530 0.00000 0.01850 0.01820 1.23838 D28 -1.98243 -0.00136 0.00000 -0.04363 -0.04425 -2.02669 D29 -0.50462 0.00635 0.00000 0.01627 0.01723 -0.48739 D30 -0.48586 0.00339 0.00000 0.00183 0.01488 -0.47099 D31 3.14159 0.00027 0.00000 0.00381 0.00000 3.14159 D32 1.13928 0.00055 0.00000 0.00864 0.00610 1.14538 D33 -0.89833 0.00240 0.00000 0.02637 0.02377 -0.87456 D34 -1.13928 0.00011 0.00000 -0.00189 -0.00610 -1.14538 D35 3.14159 0.00040 0.00000 0.00294 0.00000 3.14159 D36 1.10398 0.00224 0.00000 0.02067 0.01767 1.12165 D37 0.89833 -0.00216 0.00000 -0.01982 -0.02377 0.87456 D38 -1.10398 -0.00188 0.00000 -0.01500 -0.01767 -1.12165 D39 3.14159 -0.00003 0.00000 0.00274 0.00000 -3.14159 D40 -1.14357 0.00257 0.00000 0.01952 0.01075 -1.13282 D41 0.97861 0.00373 0.00000 0.02231 0.01241 0.99101 D42 3.03473 0.00002 0.00000 0.00860 0.00073 3.03546 D43 -1.12628 0.00118 0.00000 0.01140 0.00239 -1.12390 D44 0.98409 0.00062 0.00000 0.01086 0.00356 0.98765 D45 3.10627 0.00178 0.00000 0.01365 0.00521 3.11148 D46 1.00359 -0.00355 0.00000 -0.03639 -0.02707 0.97652 D47 -1.30240 0.00250 0.00000 0.00303 -0.01255 -1.31495 D48 1.91709 0.00456 0.00000 0.04843 0.06091 1.97800 D49 -0.51273 0.00633 0.00000 0.01443 0.01776 -0.49497 D50 1.39159 0.00479 0.00000 0.03234 0.03888 1.43047 D51 -1.69979 0.01437 0.00000 0.09592 0.09440 -1.60539 D52 1.26758 0.00246 0.00000 0.00066 0.00119 1.26877 D53 -3.11127 0.00092 0.00000 0.01857 0.02230 -3.08897 D54 0.08052 0.01050 0.00000 0.08215 0.07783 0.15835 D55 -1.95489 0.00012 0.00000 -0.04710 -0.07539 -2.03028 D56 -0.05056 -0.00141 0.00000 -0.02919 -0.05428 -0.10484 D57 3.14124 0.00816 0.00000 0.03439 0.00125 -3.14070 D58 0.50462 -0.00809 0.00000 -0.02091 -0.01723 0.48739 D59 -1.22018 -0.00380 0.00000 -0.01476 -0.01820 -1.23838 D60 1.98243 0.00581 0.00000 0.06395 0.04425 2.02669 D61 1.64897 -0.01425 0.00000 -0.08809 -0.07476 1.57421 D62 -0.07582 -0.00995 0.00000 -0.08194 -0.07573 -0.15155 D63 3.12679 -0.00034 0.00000 -0.00323 -0.01328 3.11351 D64 -1.44235 -0.00466 0.00000 -0.02453 -0.01907 -1.46142 D65 3.11604 -0.00036 0.00000 -0.01838 -0.02004 3.09600 D66 0.03546 0.00925 0.00000 0.06033 0.04241 0.07788 Item Value Threshold Converged? Maximum Force 0.043682 0.000450 NO RMS Force 0.007558 0.000300 NO Maximum Displacement 0.131480 0.001800 NO RMS Displacement 0.033526 0.001200 NO Predicted change in Energy=-2.587324D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.444928 0.133805 -1.529735 2 1 0 0.482188 1.204576 -1.586399 3 1 0 1.204211 -0.408942 -2.058666 4 6 0 -0.626880 -0.508591 -0.961253 5 1 0 -0.638445 -1.584155 -0.973525 6 6 0 -1.622161 0.148275 -0.273618 7 1 0 -1.677590 1.219557 -0.266543 8 1 0 -2.432111 -0.383937 0.180174 9 6 0 -0.444928 -0.133805 1.529735 10 1 0 -0.482188 -1.204576 1.586399 11 1 0 -1.204211 0.408942 2.058666 12 6 0 0.626880 0.508591 0.961253 13 1 0 0.638445 1.584155 0.973525 14 6 0 1.622161 -0.148275 0.273618 15 1 0 1.677590 -1.219557 0.266543 16 1 0 2.432111 0.383937 -0.180174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072916 0.000000 3 H 1.072778 1.829697 0.000000 4 C 1.372813 2.134427 2.137086 0.000000 5 H 2.105814 3.067320 2.440090 1.075696 0.000000 6 C 2.418863 2.695822 3.388992 1.376554 2.111606 7 H 2.698072 2.531183 3.764105 2.138483 3.072530 8 H 3.386621 3.759960 4.270348 2.139452 2.447199 9 C 3.197471 3.515836 3.958785 2.525588 2.899530 10 H 3.515836 4.098865 4.094323 2.644970 2.592626 11 H 3.958785 4.094323 4.839613 3.208596 3.672425 12 C 2.525588 2.644970 3.208596 2.510499 3.118333 13 H 2.899530 2.592626 3.672425 3.118333 3.931874 14 C 2.171988 2.566984 2.383732 2.590930 2.954227 15 H 2.564696 3.277011 2.507545 2.706204 2.652305 16 H 2.415115 2.540298 2.380152 3.280871 3.732440 6 7 8 9 10 6 C 0.000000 7 H 1.072738 0.000000 8 H 1.070139 1.827581 0.000000 9 C 2.171988 2.564696 2.415115 0.000000 10 H 2.566984 3.277011 2.540298 1.072916 0.000000 11 H 2.383732 2.507545 2.380152 1.072778 1.829697 12 C 2.590930 2.706204 3.280871 1.372813 2.134427 13 H 2.954227 2.652305 3.732440 2.105814 3.067320 14 C 3.303488 3.612630 4.062190 2.418863 2.695822 15 H 3.612630 4.182187 4.194683 2.698072 2.531183 16 H 4.062190 4.194683 4.937625 3.386621 3.759960 11 12 13 14 15 11 H 0.000000 12 C 2.137086 0.000000 13 H 2.440090 1.075696 0.000000 14 C 3.388992 1.376554 2.111606 0.000000 15 H 3.764105 2.138483 3.072530 1.072738 0.000000 16 H 4.270348 2.139452 2.447199 1.070139 1.827581 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 0.444928 0.133805 -1.529735 2 1 0 0.482188 1.204576 -1.586399 3 1 0 1.204211 -0.408942 -2.058666 4 6 0 -0.626880 -0.508591 -0.961253 5 1 0 -0.638445 -1.584155 -0.973525 6 6 0 -1.622161 0.148275 -0.273618 7 1 0 -1.677590 1.219557 -0.266543 8 1 0 -2.432111 -0.383937 0.180174 9 6 0 -0.444928 -0.133805 1.529735 10 1 0 -0.482188 -1.204576 1.586399 11 1 0 -1.204211 0.408942 2.058666 12 6 0 0.626880 0.508591 0.961253 13 1 0 0.638445 1.584155 0.973525 14 6 0 1.622161 -0.148275 0.273618 15 1 0 1.677590 -1.219557 0.266543 16 1 0 2.432111 0.383937 -0.180174 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5134074 4.2105844 2.5838540 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 233.8460780764 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= 6.55D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "H:\3rd Year Comp\optfreq_chair_TS_guess_(B).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.004052 -0.000392 -0.000588 Ang= 0.47 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (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) = -231.574020816 A.U. after 11 cycles NFock= 11 Conv=0.31D-08 -V/T= 2.0008 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007679062 -0.020059933 0.016363529 2 1 -0.001043026 -0.000709621 -0.003593587 3 1 -0.006445745 0.000765873 -0.009192481 4 6 -0.041459793 -0.001624428 -0.065502245 5 1 -0.000707201 0.000585797 -0.000167859 6 6 0.022078515 -0.020451414 0.014946832 7 1 -0.002458746 -0.000482952 -0.003107584 8 1 -0.006416245 -0.000438744 -0.008454820 9 6 -0.007679062 0.020059933 -0.016363529 10 1 0.001043026 0.000709621 0.003593587 11 1 0.006445745 -0.000765873 0.009192481 12 6 0.041459793 0.001624428 0.065502245 13 1 0.000707201 -0.000585797 0.000167859 14 6 -0.022078515 0.020451414 -0.014946832 15 1 0.002458746 0.000482952 0.003107584 16 1 0.006416245 0.000438744 0.008454820 ------------------------------------------------------------------- Cartesian Forces: Max 0.065502245 RMS 0.018417783 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032055145 RMS 0.005214573 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 --- -0.06569 0.00613 0.00874 0.01089 0.01224 Eigenvalues --- 0.01450 0.01516 0.01727 0.01933 0.02278 Eigenvalues --- 0.02416 0.02482 0.02852 0.03084 0.03289 Eigenvalues --- 0.04334 0.05771 0.05947 0.06127 0.06316 Eigenvalues --- 0.06564 0.06971 0.07665 0.08193 0.08748 Eigenvalues --- 0.09393 0.09998 0.10449 0.30587 0.34240 Eigenvalues --- 0.37484 0.38879 0.39054 0.39636 0.39690 Eigenvalues --- 0.39849 0.39887 0.40152 0.40443 0.40490 Eigenvalues --- 0.41299 0.49801 Eigenvectors required to have negative eigenvalues: R4 R10 D57 D56 D55 1 0.48050 -0.38699 -0.24021 -0.19242 -0.17543 D5 R11 D4 D48 D24 1 -0.16643 -0.15962 -0.15875 0.15340 -0.14766 RFO step: Lambda0=4.863040526D-05 Lambda=-3.69373631D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.610 Iteration 1 RMS(Cart)= 0.03148099 RMS(Int)= 0.00129819 Iteration 2 RMS(Cart)= 0.00099272 RMS(Int)= 0.00074040 Iteration 3 RMS(Cart)= 0.00000060 RMS(Int)= 0.00074040 ClnCor: largest displacement from symmetrization is 7.41D-02 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02752 -0.00055 0.00000 -0.00073 -0.00073 2.02678 R2 2.02726 -0.00042 0.00000 0.00068 0.00068 2.02793 R3 2.59424 -0.00568 0.00000 -0.00008 -0.00029 2.59395 R4 4.10446 0.01577 0.00000 -0.02020 -0.02951 4.07495 R5 2.03277 -0.00058 0.00000 -0.00020 -0.00020 2.03257 R6 2.60131 -0.00691 0.00000 -0.00210 -0.00195 2.59936 R7 4.74415 0.03206 0.00000 0.21439 0.20320 4.94735 R8 2.02718 -0.00038 0.00000 -0.00075 -0.00075 2.02643 R9 2.02227 -0.00136 0.00000 0.00035 0.00024 2.02251 R10 4.10446 0.00534 0.00000 -0.03784 -0.02951 4.07495 R11 4.50460 0.00664 0.00000 0.03546 0.08801 4.59261 R12 4.49784 0.00673 0.00000 0.07206 0.14075 4.63859 R13 2.02752 -0.00055 0.00000 -0.00026 -0.00073 2.02678 R14 2.02726 -0.00592 0.00000 -0.00418 0.00068 2.02793 R15 2.59424 -0.00476 0.00000 0.00180 -0.00029 2.59395 R16 2.03277 -0.00058 0.00000 -0.00014 -0.00020 2.03257 R17 2.60131 -0.00898 0.00000 -0.00308 -0.00195 2.59936 R18 2.02718 -0.00038 0.00000 -0.00083 -0.00075 2.02643 R19 2.02227 0.00149 0.00000 0.00315 0.00024 2.02251 A1 2.04238 -0.00067 0.00000 -0.00408 -0.00416 2.03822 A2 2.11296 -0.00030 0.00000 -0.00256 -0.00303 2.10993 A3 1.72606 -0.00524 0.00000 -0.02915 -0.02571 1.70035 A4 2.11766 0.00001 0.00000 -0.00433 -0.00680 2.11086 A5 1.53083 0.00926 0.00000 0.06401 0.06262 1.59345 A6 1.58937 0.00224 0.00000 0.03611 0.03459 1.62397 A7 2.06185 -0.00057 0.00000 0.00271 0.00306 2.06491 A8 2.15084 -0.00023 0.00000 -0.01075 -0.01316 2.13767 A9 1.30530 0.00029 0.00000 -0.02354 -0.02449 1.28080 A10 2.06581 0.00025 0.00000 0.00289 0.00353 2.06935 A11 2.00339 0.00081 0.00000 0.03192 0.03153 2.03492 A12 1.35432 -0.00565 0.00000 -0.05114 -0.05010 1.30421 A13 2.11436 0.00011 0.00000 -0.00178 -0.00259 2.11176 A14 2.11969 -0.00046 0.00000 -0.00199 -0.00369 2.11600 A15 1.53168 0.00829 0.00000 0.06009 0.06290 1.59458 A16 1.99782 0.00619 0.00000 0.05632 0.05380 2.05161 A17 2.04289 -0.00027 0.00000 -0.00434 -0.00455 2.03834 A18 1.72362 -0.00440 0.00000 -0.02431 -0.02719 1.69642 A19 1.46400 -0.00173 0.00000 -0.01202 -0.01982 1.44418 A20 1.56435 0.00105 0.00000 0.03012 0.03058 1.59493 A21 1.72606 -0.00417 0.00000 -0.02708 -0.02571 1.70035 A22 1.58937 0.00429 0.00000 0.04038 0.03459 1.62397 A23 2.04238 -0.00300 0.00000 -0.01474 -0.00416 2.03822 A24 2.11296 0.00005 0.00000 -0.00367 -0.00303 2.10993 A25 2.11766 0.00258 0.00000 0.01049 -0.00680 2.11086 A26 1.37706 0.00079 0.00000 -0.02182 -0.04974 1.32732 A27 1.30530 -0.00260 0.00000 -0.03276 -0.02449 1.28080 A28 2.00339 0.00075 0.00000 0.03393 0.03153 2.03492 A29 1.35432 -0.00380 0.00000 -0.04912 -0.05010 1.30421 A30 2.06185 0.00033 0.00000 0.00617 0.00306 2.06491 A31 2.15084 -0.00067 0.00000 -0.01356 -0.01316 2.13767 A32 2.06581 -0.00031 0.00000 0.00172 0.00353 2.06935 A33 1.53168 0.00794 0.00000 0.06372 0.06290 1.59458 A34 1.72362 -0.00604 0.00000 -0.03270 -0.02719 1.69642 A35 1.56435 0.00512 0.00000 0.04700 0.03058 1.59493 A36 2.11436 -0.00108 0.00000 -0.00272 -0.00259 2.11176 A37 2.11969 0.00033 0.00000 -0.00553 -0.00369 2.11600 A38 2.04289 -0.00012 0.00000 -0.00137 -0.00455 2.03834 D1 3.08897 -0.00191 0.00000 -0.03002 -0.03003 3.05894 D2 -0.15835 -0.00803 0.00000 -0.08773 -0.08742 -0.24578 D3 -1.26877 -0.00080 0.00000 -0.00502 -0.00581 -1.27458 D4 0.10484 0.00548 0.00000 0.05458 0.05452 0.15936 D5 3.14070 -0.00065 0.00000 -0.00312 -0.00287 3.13783 D6 2.03028 0.00659 0.00000 0.07959 0.07874 2.10902 D7 -1.43047 -0.00672 0.00000 -0.04234 -0.03935 -1.46982 D8 1.60539 -0.01285 0.00000 -0.10005 -0.09674 1.50865 D9 0.49497 -0.00561 0.00000 -0.01734 -0.01512 0.47985 D10 1.13282 0.00016 0.00000 -0.00719 -0.01018 1.12264 D11 -3.03546 0.00002 0.00000 -0.00154 -0.00485 -3.04031 D12 -0.98765 0.00033 0.00000 0.00270 -0.00673 -0.99438 D13 -3.10840 0.00074 0.00000 -0.00241 -0.00622 -3.11461 D14 -0.99349 0.00060 0.00000 0.00325 -0.00089 -0.99438 D15 1.05433 0.00091 0.00000 0.00748 -0.00277 1.05155 D16 -0.99101 0.00064 0.00000 -0.00818 -0.01033 -1.00134 D17 1.12390 0.00050 0.00000 -0.00253 -0.00500 1.11890 D18 -3.11148 0.00082 0.00000 0.00170 -0.00688 -3.11836 D19 0.15155 0.00750 0.00000 0.08801 0.08789 0.23944 D20 -3.11351 0.00128 0.00000 0.00786 0.00749 -3.10603 D21 -1.57421 0.00762 0.00000 0.08016 0.08166 -1.49256 D22 -1.55782 0.00550 0.00000 0.06653 0.07869 -1.47912 D23 -3.09600 0.00131 0.00000 0.03017 0.03032 -3.06568 D24 -0.07788 -0.00491 0.00000 -0.04998 -0.05008 -0.12795 D25 1.46142 0.00143 0.00000 0.02232 0.02409 1.48551 D26 1.47782 -0.00069 0.00000 0.00869 0.02113 1.49895 D27 1.23838 0.00318 0.00000 0.01920 0.01889 1.25727 D28 -2.02669 -0.00303 0.00000 -0.06095 -0.06151 -2.08819 D29 -0.48739 0.00330 0.00000 0.01135 0.01266 -0.47473 D30 -0.47099 0.00118 0.00000 -0.00228 0.00970 -0.46129 D31 3.14159 0.00016 0.00000 0.00318 0.00000 3.14159 D32 1.14538 0.00086 0.00000 0.01196 0.00944 1.15482 D33 -0.87456 0.00276 0.00000 0.03077 0.02779 -0.84677 D34 -1.14538 -0.00044 0.00000 -0.00571 -0.00944 -1.15482 D35 3.14159 0.00027 0.00000 0.00307 0.00000 3.14159 D36 1.12165 0.00217 0.00000 0.02189 0.01836 1.14000 D37 0.87456 -0.00247 0.00000 -0.02401 -0.02779 0.84677 D38 -1.12165 -0.00177 0.00000 -0.01523 -0.01836 -1.14000 D39 3.14159 0.00013 0.00000 0.00359 0.00000 3.14159 D40 -1.13282 0.00142 0.00000 0.01827 0.01018 -1.12264 D41 0.99101 0.00182 0.00000 0.01921 0.01033 1.00134 D42 3.03546 0.00023 0.00000 0.01184 0.00485 3.04031 D43 -1.12390 0.00063 0.00000 0.01278 0.00500 -1.11890 D44 0.98765 0.00065 0.00000 0.01288 0.00673 0.99438 D45 3.11148 0.00105 0.00000 0.01382 0.00688 3.11836 D46 0.97652 -0.00344 0.00000 -0.04258 -0.03369 0.94283 D47 -1.31495 0.00175 0.00000 0.00082 -0.01211 -1.32706 D48 1.97800 0.00448 0.00000 0.05972 0.06900 2.04699 D49 -0.49497 0.00388 0.00000 0.01196 0.01512 -0.47985 D50 1.43047 0.00349 0.00000 0.03461 0.03935 1.46982 D51 -1.60539 0.01084 0.00000 0.09817 0.09674 -1.50865 D52 1.26877 0.00163 0.00000 0.00456 0.00581 1.27458 D53 -3.08897 0.00124 0.00000 0.02720 0.03003 -3.05894 D54 0.15835 0.00860 0.00000 0.09076 0.08742 0.24578 D55 -2.03028 -0.00146 0.00000 -0.05761 -0.07874 -2.10902 D56 -0.10484 -0.00185 0.00000 -0.03496 -0.05452 -0.15936 D57 -3.14070 0.00550 0.00000 0.02860 0.00287 -3.13783 D58 0.48739 -0.00455 0.00000 -0.01576 -0.01266 0.47473 D59 -1.23838 -0.00223 0.00000 -0.01595 -0.01889 -1.25727 D60 2.02669 0.00632 0.00000 0.07879 0.06151 2.08819 D61 1.57421 -0.01087 0.00000 -0.09348 -0.08166 1.49256 D62 -0.15155 -0.00855 0.00000 -0.09367 -0.08789 -0.23944 D63 3.11351 -0.00001 0.00000 0.00107 -0.00749 3.10603 D64 -1.46142 -0.00353 0.00000 -0.03004 -0.02409 -1.48551 D65 3.09600 -0.00122 0.00000 -0.03023 -0.03032 3.06568 D66 0.07788 0.00733 0.00000 0.06451 0.05008 0.12795 Item Value Threshold Converged? Maximum Force 0.032055 0.000450 NO RMS Force 0.005215 0.000300 NO Maximum Displacement 0.128525 0.001800 NO RMS Displacement 0.031928 0.001200 NO Predicted change in Energy=-1.920263D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.445120 0.104759 -1.536560 2 1 0 0.485522 1.175177 -1.590314 3 1 0 1.177369 -0.435915 -2.104983 4 6 0 -0.647654 -0.533392 -1.004764 5 1 0 -0.678812 -1.607900 -1.041538 6 6 0 -1.602784 0.127453 -0.267831 7 1 0 -1.650685 1.198693 -0.259809 8 1 0 -2.430205 -0.395646 0.164842 9 6 0 -0.445120 -0.104759 1.536560 10 1 0 -0.485522 -1.175177 1.590314 11 1 0 -1.177369 0.435915 2.104983 12 6 0 0.647654 0.533392 1.004764 13 1 0 0.678812 1.607900 1.041538 14 6 0 1.602784 -0.127453 0.267831 15 1 0 1.650685 -1.198693 0.259809 16 1 0 2.430205 0.395646 -0.164842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072528 0.000000 3 H 1.073136 1.827335 0.000000 4 C 1.372661 2.132173 2.133235 0.000000 5 H 2.107480 3.066325 2.439237 1.075589 0.000000 6 C 2.409170 2.684717 3.379610 1.375522 2.112770 7 H 2.686854 2.516779 3.751600 2.135685 3.071254 8 H 3.378265 3.748269 4.262431 2.136456 2.447916 9 C 3.206321 3.504521 4.000371 2.585165 2.993432 10 H 3.504521 4.072281 4.119093 2.678171 2.674183 11 H 4.000371 4.119093 4.901907 3.300103 3.785014 12 C 2.585165 2.678171 3.300103 2.618025 3.245304 13 H 2.993432 2.674183 3.785014 3.245304 4.064938 14 C 2.156371 2.529391 2.430303 2.617013 3.018584 15 H 2.525731 3.227355 2.529447 2.706314 2.699539 16 H 2.430389 2.534054 2.454636 3.322920 3.801156 6 7 8 9 10 6 C 0.000000 7 H 1.072341 0.000000 8 H 1.070264 1.824801 0.000000 9 C 2.156371 2.525731 2.430389 0.000000 10 H 2.529391 3.227355 2.534054 1.072528 0.000000 11 H 2.430303 2.529447 2.454636 1.073136 1.827335 12 C 2.617013 2.706314 3.322920 1.372661 2.132173 13 H 3.018584 2.699539 3.801156 2.107480 3.066325 14 C 3.259996 3.552764 4.043209 2.409170 2.684717 15 H 3.552764 4.112969 4.160237 2.686854 2.516779 16 H 4.043209 4.160237 4.935426 3.378265 3.748269 11 12 13 14 15 11 H 0.000000 12 C 2.133235 0.000000 13 H 2.439237 1.075589 0.000000 14 C 3.379610 1.375522 2.112770 0.000000 15 H 3.751600 2.135685 3.071254 1.072341 0.000000 16 H 4.262431 2.136456 2.447916 1.070264 1.824801 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 0.445120 0.104759 -1.536560 2 1 0 0.485522 1.175177 -1.590314 3 1 0 1.177369 -0.435915 -2.104983 4 6 0 -0.647654 -0.533392 -1.004764 5 1 0 -0.678812 -1.607900 -1.041538 6 6 0 -1.602784 0.127453 -0.267831 7 1 0 -1.650685 1.198693 -0.259809 8 1 0 -2.430205 -0.395646 0.164842 9 6 0 -0.445120 -0.104759 1.536560 10 1 0 -0.485522 -1.175177 1.590314 11 1 0 -1.177369 0.435915 2.104983 12 6 0 0.647654 0.533392 1.004764 13 1 0 0.678812 1.607900 1.041538 14 6 0 1.602784 -0.127453 0.267831 15 1 0 1.650685 -1.198693 0.259809 16 1 0 2.430205 0.395646 -0.164842 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5114729 4.1420407 2.5486414 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 233.0492431075 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= 6.98D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "H:\3rd Year Comp\optfreq_chair_TS_guess_(B).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.004227 -0.000535 -0.000839 Ang= 0.50 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.593130809 A.U. after 10 cycles NFock= 10 Conv=0.89D-08 -V/T= 2.0010 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010039742 -0.016294905 0.015430458 2 1 -0.001182730 -0.000414335 -0.003534847 3 1 -0.004442340 0.001331111 -0.006689465 4 6 -0.030440778 0.000008774 -0.045976025 5 1 -0.000944332 0.000436636 -0.000631945 6 6 0.017034028 -0.016473548 0.016794779 7 1 -0.002622956 -0.000272776 -0.003217960 8 1 -0.005995927 -0.000036288 -0.006843187 9 6 -0.010039742 0.016294905 -0.015430458 10 1 0.001182730 0.000414335 0.003534847 11 1 0.004442340 -0.001331111 0.006689465 12 6 0.030440778 -0.000008774 0.045976025 13 1 0.000944332 -0.000436636 0.000631945 14 6 -0.017034028 0.016473548 -0.016794779 15 1 0.002622956 0.000272776 0.003217960 16 1 0.005995927 0.000036288 0.006843187 ------------------------------------------------------------------- Cartesian Forces: Max 0.045976025 RMS 0.013949835 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021899015 RMS 0.003592337 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 --- -0.06549 0.00701 0.00981 0.01171 0.01303 Eigenvalues --- 0.01472 0.01513 0.01719 0.01931 0.02267 Eigenvalues --- 0.02410 0.02485 0.02862 0.03069 0.03272 Eigenvalues --- 0.04316 0.05736 0.05889 0.06108 0.06290 Eigenvalues --- 0.06451 0.06914 0.07619 0.08104 0.08672 Eigenvalues --- 0.09195 0.09755 0.10310 0.30446 0.34108 Eigenvalues --- 0.37402 0.38860 0.39054 0.39625 0.39686 Eigenvalues --- 0.39847 0.39880 0.40146 0.40421 0.40464 Eigenvalues --- 0.41254 0.49657 Eigenvectors required to have negative eigenvalues: R4 R10 D57 D56 D55 1 0.48368 -0.39156 -0.23899 -0.19132 -0.17670 D5 R11 D4 D48 D24 1 -0.16521 -0.15963 -0.15647 0.15297 -0.14608 RFO step: Lambda0=1.736262139D-05 Lambda=-2.51296405D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.671 Iteration 1 RMS(Cart)= 0.03090226 RMS(Int)= 0.00112786 Iteration 2 RMS(Cart)= 0.00082791 RMS(Int)= 0.00085492 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00085492 ClnCor: largest displacement from symmetrization is 5.99D-02 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02678 -0.00028 0.00000 -0.00037 -0.00037 2.02641 R2 2.02793 -0.00016 0.00000 0.00097 0.00097 2.02891 R3 2.59395 -0.00138 0.00000 0.00567 0.00570 2.59966 R4 4.07495 0.00878 0.00000 -0.04339 -0.05023 4.02472 R5 2.03257 -0.00039 0.00000 -0.00032 -0.00032 2.03225 R6 2.59936 -0.00275 0.00000 0.00318 0.00329 2.60265 R7 4.94735 0.02190 0.00000 0.20202 0.19386 5.14121 R8 2.02643 -0.00018 0.00000 -0.00033 -0.00033 2.02610 R9 2.02251 -0.00034 0.00000 0.00161 0.00162 2.02413 R10 4.07495 0.00243 0.00000 -0.05746 -0.05023 4.02472 R11 4.59261 0.00348 0.00000 0.01983 0.05964 4.65225 R12 4.63859 0.00476 0.00000 0.07740 0.13117 4.76976 R13 2.02678 -0.00028 0.00000 0.00002 -0.00037 2.02641 R14 2.02793 -0.00383 0.00000 -0.00188 0.00097 2.02891 R15 2.59395 -0.00042 0.00000 0.00780 0.00570 2.59966 R16 2.03257 -0.00039 0.00000 -0.00022 -0.00032 2.03225 R17 2.59936 -0.00391 0.00000 0.00230 0.00329 2.60265 R18 2.02643 -0.00018 0.00000 -0.00047 -0.00033 2.02610 R19 2.02251 0.00189 0.00000 0.00408 0.00162 2.02413 A1 2.03822 -0.00058 0.00000 -0.00651 -0.00691 2.03131 A2 2.10993 -0.00066 0.00000 -0.00659 -0.00730 2.10262 A3 1.70035 -0.00331 0.00000 -0.02285 -0.01977 1.68057 A4 2.11086 0.00003 0.00000 -0.00598 -0.00875 2.10212 A5 1.59345 0.00604 0.00000 0.05979 0.05879 1.65224 A6 1.62397 0.00240 0.00000 0.04375 0.04224 1.66621 A7 2.06491 -0.00036 0.00000 0.00295 0.00344 2.06835 A8 2.13767 -0.00019 0.00000 -0.01369 -0.01643 2.12124 A9 1.28080 -0.00071 0.00000 -0.03013 -0.03093 1.24988 A10 2.06935 -0.00008 0.00000 0.00247 0.00318 2.07253 A11 2.03492 0.00107 0.00000 0.03450 0.03425 2.06917 A12 1.30421 -0.00352 0.00000 -0.04773 -0.04702 1.25719 A13 2.11176 -0.00027 0.00000 -0.00655 -0.00785 2.10391 A14 2.11600 -0.00032 0.00000 -0.00397 -0.00642 2.10958 A15 1.59458 0.00552 0.00000 0.05904 0.06158 1.65616 A16 2.05161 0.00424 0.00000 0.05635 0.05412 2.10573 A17 2.03834 -0.00033 0.00000 -0.00642 -0.00701 2.03134 A18 1.69642 -0.00259 0.00000 -0.01670 -0.01930 1.67712 A19 1.44418 -0.00068 0.00000 -0.00495 -0.01127 1.43292 A20 1.59493 0.00156 0.00000 0.04203 0.04264 1.63757 A21 1.70035 -0.00267 0.00000 -0.02176 -0.01977 1.68057 A22 1.62397 0.00351 0.00000 0.04673 0.04224 1.66621 A23 2.03822 -0.00239 0.00000 -0.01528 -0.00691 2.03131 A24 2.10993 -0.00042 0.00000 -0.00744 -0.00730 2.10262 A25 2.11086 0.00221 0.00000 0.00733 -0.00875 2.10212 A26 1.32732 0.00065 0.00000 -0.02264 -0.04383 1.28349 A27 1.28080 -0.00248 0.00000 -0.03763 -0.03093 1.24988 A28 2.03492 0.00110 0.00000 0.03716 0.03425 2.06917 A29 1.30421 -0.00241 0.00000 -0.04588 -0.04702 1.25719 A30 2.06491 0.00023 0.00000 0.00544 0.00344 2.06835 A31 2.13767 -0.00038 0.00000 -0.01525 -0.01643 2.12124 A32 2.06935 -0.00058 0.00000 0.00102 0.00318 2.07253 A33 1.59458 0.00528 0.00000 0.06223 0.06158 1.65616 A34 1.69642 -0.00359 0.00000 -0.02382 -0.01930 1.67712 A35 1.59493 0.00440 0.00000 0.05667 0.04264 1.63757 A36 2.11176 -0.00099 0.00000 -0.00621 -0.00785 2.10391 A37 2.11600 -0.00006 0.00000 -0.00982 -0.00642 2.10958 A38 2.03834 -0.00017 0.00000 -0.00308 -0.00701 2.03134 D1 3.05894 -0.00184 0.00000 -0.04050 -0.04045 3.01849 D2 -0.24578 -0.00634 0.00000 -0.09964 -0.09920 -0.34497 D3 -1.27458 -0.00091 0.00000 -0.01536 -0.01578 -1.29036 D4 0.15936 0.00416 0.00000 0.05435 0.05422 0.21357 D5 3.13783 -0.00034 0.00000 -0.00478 -0.00453 3.13330 D6 2.10902 0.00509 0.00000 0.07950 0.07889 2.18791 D7 -1.46982 -0.00436 0.00000 -0.04144 -0.03902 -1.50884 D8 1.50865 -0.00886 0.00000 -0.10057 -0.09776 1.41088 D9 0.47985 -0.00343 0.00000 -0.01629 -0.01435 0.46550 D10 1.12264 0.00047 0.00000 -0.00362 -0.00702 1.11562 D11 -3.04031 -0.00006 0.00000 -0.00229 -0.00714 -3.04745 D12 -0.99438 0.00012 0.00000 0.00115 -0.00980 -1.00418 D13 -3.11461 0.00053 0.00000 -0.00287 -0.00689 -3.12150 D14 -0.99438 0.00001 0.00000 -0.00154 -0.00700 -1.00138 D15 1.05155 0.00018 0.00000 0.00190 -0.00966 1.04189 D16 -1.00134 0.00116 0.00000 -0.00177 -0.00428 -1.00562 D17 1.11890 0.00064 0.00000 -0.00044 -0.00440 1.11450 D18 -3.11836 0.00081 0.00000 0.00300 -0.00706 -3.12542 D19 0.23944 0.00618 0.00000 0.10149 0.10109 0.34053 D20 -3.10603 0.00069 0.00000 0.00080 0.00036 -3.10566 D21 -1.49256 0.00587 0.00000 0.08571 0.08722 -1.40533 D22 -1.47912 0.00433 0.00000 0.07346 0.08394 -1.39518 D23 -3.06568 0.00165 0.00000 0.04225 0.04223 -3.02345 D24 -0.12795 -0.00384 0.00000 -0.05844 -0.05850 -0.18646 D25 1.48551 0.00134 0.00000 0.02647 0.02836 1.51387 D26 1.49895 -0.00020 0.00000 0.01422 0.02508 1.52402 D27 1.25727 0.00210 0.00000 0.02581 0.02533 1.28260 D28 -2.08819 -0.00338 0.00000 -0.07488 -0.07540 -2.16359 D29 -0.47473 0.00179 0.00000 0.01003 0.01146 -0.46326 D30 -0.46129 0.00026 0.00000 -0.00222 0.00818 -0.45311 D31 3.14159 0.00008 0.00000 0.00248 0.00000 3.14159 D32 1.15482 0.00097 0.00000 0.01591 0.01348 1.16831 D33 -0.84677 0.00272 0.00000 0.03691 0.03370 -0.81307 D34 -1.15482 -0.00073 0.00000 -0.01035 -0.01348 -1.16831 D35 3.14159 0.00016 0.00000 0.00308 0.00000 3.14159 D36 1.14000 0.00191 0.00000 0.02408 0.02022 1.16022 D37 0.84677 -0.00239 0.00000 -0.03032 -0.03370 0.81307 D38 -1.14000 -0.00150 0.00000 -0.01689 -0.02022 -1.16022 D39 3.14159 0.00025 0.00000 0.00411 0.00000 3.14159 D40 -1.12264 0.00067 0.00000 0.01411 0.00702 -1.11562 D41 1.00134 0.00052 0.00000 0.01212 0.00428 1.00562 D42 3.04031 0.00032 0.00000 0.01290 0.00714 3.04745 D43 -1.11890 0.00017 0.00000 0.01091 0.00440 -1.11450 D44 0.99438 0.00066 0.00000 0.01445 0.00980 1.00418 D45 3.11836 0.00050 0.00000 0.01245 0.00706 3.12542 D46 0.94283 -0.00319 0.00000 -0.04876 -0.04100 0.90183 D47 -1.32706 0.00104 0.00000 -0.00560 -0.01659 -1.34364 D48 2.04699 0.00395 0.00000 0.06833 0.07440 2.12139 D49 -0.47985 0.00236 0.00000 0.01146 0.01435 -0.46550 D50 1.46982 0.00245 0.00000 0.03594 0.03902 1.50884 D51 -1.50865 0.00773 0.00000 0.09895 0.09776 -1.41088 D52 1.27458 0.00133 0.00000 0.01353 0.01578 1.29036 D53 -3.05894 0.00141 0.00000 0.03800 0.04045 -3.01849 D54 0.24578 0.00669 0.00000 0.10101 0.09920 0.34497 D55 -2.10902 -0.00194 0.00000 -0.06436 -0.07889 -2.18791 D56 -0.15936 -0.00186 0.00000 -0.03989 -0.05422 -0.21357 D57 -3.13783 0.00342 0.00000 0.02312 0.00453 -3.13330 D58 0.47473 -0.00266 0.00000 -0.01404 -0.01146 0.46326 D59 -1.25727 -0.00156 0.00000 -0.02346 -0.02533 -1.28260 D60 2.08819 0.00571 0.00000 0.08965 0.07540 2.16359 D61 1.49256 -0.00802 0.00000 -0.09728 -0.08722 1.40533 D62 -0.23944 -0.00693 0.00000 -0.10670 -0.10109 -0.34053 D63 3.10603 0.00034 0.00000 0.00641 -0.00036 3.10566 D64 -1.48551 -0.00281 0.00000 -0.03450 -0.02836 -1.51387 D65 3.06568 -0.00171 0.00000 -0.04393 -0.04223 3.02345 D66 0.12795 0.00556 0.00000 0.06919 0.05850 0.18646 Item Value Threshold Converged? Maximum Force 0.021899 0.000450 NO RMS Force 0.003592 0.000300 NO Maximum Displacement 0.125157 0.001800 NO RMS Displacement 0.030464 0.001200 NO Predicted change in Energy=-1.394940D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.447883 0.075564 -1.534938 2 1 0 0.486539 1.145720 -1.591201 3 1 0 1.153828 -0.459919 -2.141261 4 6 0 -0.670640 -0.557266 -1.044093 5 1 0 -0.723215 -1.629511 -1.107768 6 6 0 -1.585755 0.105172 -0.256314 7 1 0 -1.629727 1.176435 -0.255582 8 1 0 -2.435917 -0.406442 0.147146 9 6 0 -0.447883 -0.075564 1.534938 10 1 0 -0.486539 -1.145720 1.591201 11 1 0 -1.153828 0.459919 2.141261 12 6 0 0.670640 0.557266 1.044093 13 1 0 0.723215 1.629511 1.107768 14 6 0 1.585755 -0.105172 0.256314 15 1 0 1.629727 -1.176435 0.255582 16 1 0 2.435917 0.406442 -0.147146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072330 0.000000 3 H 1.073652 1.823710 0.000000 4 C 1.375680 2.130387 2.131182 0.000000 5 H 2.112162 3.065798 2.441176 1.075420 0.000000 6 C 2.402382 2.675642 3.373080 1.377264 2.116147 7 H 2.676776 2.502679 3.739200 2.132444 3.069417 8 H 3.373134 3.737887 4.257456 2.134947 2.450317 9 C 3.201464 3.483880 4.028355 2.633069 3.078060 10 H 3.483880 4.040452 4.134295 2.706463 2.752181 11 H 4.028355 4.134295 4.950896 3.378552 3.886816 12 C 2.633069 2.706463 3.378552 2.720612 3.369767 13 H 3.078060 2.752181 3.886816 3.369767 4.197855 14 C 2.129789 2.487231 2.461863 2.643248 3.084748 15 H 2.483993 3.179605 2.546514 2.713709 2.756871 16 H 2.446982 2.536119 2.524050 3.374009 3.879176 6 7 8 9 10 6 C 0.000000 7 H 1.072165 0.000000 8 H 1.071122 1.821437 0.000000 9 C 2.129789 2.483993 2.446982 0.000000 10 H 2.487231 3.179605 2.536119 1.072330 0.000000 11 H 2.461863 2.546514 2.524050 1.073652 1.823710 12 C 2.643248 2.713709 3.374009 1.375680 2.130387 13 H 3.084748 2.756871 3.879176 2.112162 3.065798 14 C 3.219551 3.499126 4.034417 2.402382 2.675642 15 H 3.499126 4.052324 4.139337 2.676776 2.502679 16 H 4.034417 4.139337 4.947943 3.373134 3.737887 11 12 13 14 15 11 H 0.000000 12 C 2.131182 0.000000 13 H 2.441176 1.075420 0.000000 14 C 3.373080 1.377264 2.116147 0.000000 15 H 3.739200 2.132444 3.069417 1.072165 0.000000 16 H 4.257456 2.134947 2.450317 1.071122 1.821437 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 0.447883 0.075564 -1.534938 2 1 0 0.486539 1.145720 -1.591201 3 1 0 1.153828 -0.459919 -2.141261 4 6 0 -0.670640 -0.557266 -1.044093 5 1 0 -0.723215 -1.629511 -1.107768 6 6 0 -1.585755 0.105172 -0.256314 7 1 0 -1.629727 1.176435 -0.255582 8 1 0 -2.435917 -0.406442 0.147146 9 6 0 -0.447883 -0.075564 1.534938 10 1 0 -0.486539 -1.145720 1.591201 11 1 0 -1.153828 0.459919 2.141261 12 6 0 0.670640 0.557266 1.044093 13 1 0 0.723215 1.629511 1.107768 14 6 0 1.585755 -0.105172 0.256314 15 1 0 1.629727 -1.176435 0.255582 16 1 0 2.435917 0.406442 -0.147146 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5452080 4.0644167 2.5167384 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.3783857505 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= 7.16D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "H:\3rd Year Comp\optfreq_chair_TS_guess_(B).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.004100 -0.000699 -0.000931 Ang= 0.49 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.606930680 A.U. after 10 cycles NFock= 10 Conv=0.38D-08 -V/T= 2.0013 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 0.009023429 -0.012542810 0.012728048 2 1 -0.001041912 -0.000204687 -0.003298375 3 1 -0.002503163 0.001546564 -0.004333700 4 6 -0.019653202 0.002314055 -0.028732189 5 1 -0.000929967 0.000342363 -0.000808219 6 6 0.011837632 -0.012405657 0.015043575 7 1 -0.002629504 -0.000109415 -0.002841200 8 1 -0.004805838 0.000372207 -0.004895142 9 6 -0.009023429 0.012542810 -0.012728048 10 1 0.001041912 0.000204687 0.003298375 11 1 0.002503163 -0.001546564 0.004333700 12 6 0.019653202 -0.002314055 0.028732189 13 1 0.000929967 -0.000342363 0.000808219 14 6 -0.011837632 0.012405657 -0.015043575 15 1 0.002629504 0.000109415 0.002841200 16 1 0.004805838 -0.000372207 0.004895142 ------------------------------------------------------------------- Cartesian Forces: Max 0.028732189 RMS 0.009664162 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013037128 RMS 0.002293326 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 --- -0.06518 0.00682 0.01004 0.01188 0.01380 Eigenvalues --- 0.01491 0.01582 0.01703 0.01922 0.02253 Eigenvalues --- 0.02398 0.02488 0.02887 0.03047 0.03246 Eigenvalues --- 0.04289 0.05676 0.05806 0.06080 0.06229 Eigenvalues --- 0.06325 0.06840 0.07552 0.07998 0.08580 Eigenvalues --- 0.09092 0.09516 0.10128 0.30235 0.33945 Eigenvalues --- 0.37270 0.38837 0.39054 0.39610 0.39682 Eigenvalues --- 0.39844 0.39871 0.40139 0.40380 0.40457 Eigenvalues --- 0.41209 0.49468 Eigenvectors required to have negative eigenvalues: R4 R10 D57 D56 D55 1 -0.48807 0.39588 0.23705 0.18946 0.17723 D5 R11 D4 D48 R17 1 0.16354 0.16015 0.15401 -0.15153 0.14839 RFO step: Lambda0=3.848788248D-06 Lambda=-1.46865120D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.800 Iteration 1 RMS(Cart)= 0.02955865 RMS(Int)= 0.00128461 Iteration 2 RMS(Cart)= 0.00094527 RMS(Int)= 0.00099552 Iteration 3 RMS(Cart)= 0.00000042 RMS(Int)= 0.00099552 ClnCor: largest displacement from symmetrization is 4.22D-02 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02641 -0.00007 0.00000 0.00041 0.00041 2.02682 R2 2.02891 0.00003 0.00000 0.00134 0.00134 2.03025 R3 2.59966 0.00070 0.00000 0.00966 0.00993 2.60959 R4 4.02472 0.00396 0.00000 -0.06513 -0.06953 3.95519 R5 2.03225 -0.00025 0.00000 -0.00014 -0.00014 2.03211 R6 2.60265 -0.00036 0.00000 0.00718 0.00732 2.60997 R7 5.14121 0.01304 0.00000 0.18242 0.17734 5.31855 R8 2.02610 0.00000 0.00000 0.00048 0.00048 2.02658 R9 2.02413 0.00024 0.00000 0.00289 0.00305 2.02718 R10 4.02472 0.00066 0.00000 -0.07547 -0.06953 3.95519 R11 4.65225 0.00134 0.00000 0.00548 0.03137 4.68362 R12 4.76976 0.00298 0.00000 0.08619 0.12235 4.89211 R13 2.02641 -0.00007 0.00000 0.00067 0.00041 2.02682 R14 2.02891 -0.00198 0.00000 0.00022 0.00134 2.03025 R15 2.59966 0.00148 0.00000 0.01146 0.00993 2.60959 R16 2.03225 -0.00025 0.00000 -0.00002 -0.00014 2.03211 R17 2.60265 -0.00087 0.00000 0.00636 0.00732 2.60997 R18 2.02610 0.00000 0.00000 0.00031 0.00048 2.02658 R19 2.02413 0.00179 0.00000 0.00473 0.00305 2.02718 A1 2.03131 -0.00060 0.00000 -0.01218 -0.01308 2.01822 A2 2.10262 -0.00087 0.00000 -0.01191 -0.01311 2.08952 A3 1.68057 -0.00167 0.00000 -0.01181 -0.00914 1.67144 A4 2.10212 0.00023 0.00000 -0.00655 -0.00959 2.09253 A5 1.65224 0.00340 0.00000 0.05479 0.05414 1.70638 A6 1.66621 0.00206 0.00000 0.05024 0.04878 1.71499 A7 2.06835 -0.00031 0.00000 0.00138 0.00201 2.07036 A8 2.12124 0.00005 0.00000 -0.01322 -0.01631 2.10493 A9 1.24988 -0.00089 0.00000 -0.03363 -0.03419 1.21569 A10 2.07253 -0.00030 0.00000 0.00005 0.00082 2.07335 A11 2.06917 0.00084 0.00000 0.03376 0.03354 2.10272 A12 1.25719 -0.00179 0.00000 -0.04291 -0.04251 1.21468 A13 2.10391 -0.00050 0.00000 -0.01237 -0.01432 2.08959 A14 2.10958 -0.00015 0.00000 -0.00748 -0.01089 2.09869 A15 1.65616 0.00317 0.00000 0.05790 0.05997 1.71613 A16 2.10573 0.00255 0.00000 0.05591 0.05428 2.16001 A17 2.03134 -0.00044 0.00000 -0.01176 -0.01314 2.01820 A18 1.67712 -0.00116 0.00000 -0.00568 -0.00772 1.66941 A19 1.43292 0.00004 0.00000 0.00368 -0.00071 1.43221 A20 1.63757 0.00161 0.00000 0.05395 0.05463 1.69220 A21 1.68057 -0.00135 0.00000 -0.01176 -0.00914 1.67144 A22 1.66621 0.00251 0.00000 0.05192 0.04878 1.71499 A23 2.03131 -0.00184 0.00000 -0.01826 -0.01308 2.01822 A24 2.10262 -0.00069 0.00000 -0.01209 -0.01311 2.08952 A25 2.10212 0.00180 0.00000 0.00328 -0.00959 2.09253 A26 1.28349 0.00056 0.00000 -0.02483 -0.03859 1.24490 A27 1.24988 -0.00181 0.00000 -0.03899 -0.03419 1.21569 A28 2.06917 0.00090 0.00000 0.03659 0.03354 2.10272 A29 1.25719 -0.00119 0.00000 -0.04117 -0.04251 1.21468 A30 2.06835 0.00002 0.00000 0.00278 0.00201 2.07036 A31 2.12124 0.00005 0.00000 -0.01359 -0.01631 2.10493 A32 2.07253 -0.00070 0.00000 -0.00129 0.00082 2.07335 A33 1.65616 0.00302 0.00000 0.06027 0.05997 1.71613 A34 1.67712 -0.00168 0.00000 -0.01092 -0.00772 1.66941 A35 1.63757 0.00341 0.00000 0.06513 0.05463 1.69220 A36 2.10391 -0.00091 0.00000 -0.01150 -0.01432 2.08959 A37 2.10958 -0.00019 0.00000 -0.01420 -0.01089 2.09869 A38 2.03134 -0.00032 0.00000 -0.00838 -0.01314 2.01820 D1 3.01849 -0.00162 0.00000 -0.05441 -0.05419 2.96431 D2 -0.34497 -0.00454 0.00000 -0.11552 -0.11497 -0.45994 D3 -1.29036 -0.00102 0.00000 -0.03101 -0.03102 -1.32138 D4 0.21357 0.00280 0.00000 0.05392 0.05371 0.26728 D5 3.13330 -0.00013 0.00000 -0.00719 -0.00708 3.12622 D6 2.18791 0.00340 0.00000 0.07732 0.07687 2.26479 D7 -1.50884 -0.00249 0.00000 -0.03982 -0.03809 -1.54693 D8 1.41088 -0.00542 0.00000 -0.10094 -0.09888 1.31200 D9 0.46550 -0.00189 0.00000 -0.01643 -0.01493 0.45057 D10 1.11562 0.00067 0.00000 0.00412 0.00093 1.11655 D11 -3.04745 0.00000 0.00000 0.00129 -0.00383 -3.05128 D12 -1.00418 -0.00002 0.00000 0.00141 -0.00951 -1.01369 D13 -3.12150 0.00037 0.00000 -0.00093 -0.00461 -3.12610 D14 -1.00138 -0.00030 0.00000 -0.00376 -0.00937 -1.01075 D15 1.04189 -0.00031 0.00000 -0.00364 -0.01504 1.02685 D16 -1.00562 0.00147 0.00000 0.00897 0.00665 -0.99897 D17 1.11450 0.00080 0.00000 0.00614 0.00189 1.11639 D18 -3.12542 0.00078 0.00000 0.00626 -0.00379 -3.12920 D19 0.34053 0.00454 0.00000 0.11778 0.11710 0.45763 D20 -3.10566 0.00024 0.00000 -0.00655 -0.00679 -3.11246 D21 -1.40533 0.00405 0.00000 0.09125 0.09270 -1.31263 D22 -1.39518 0.00306 0.00000 0.08247 0.09055 -1.30463 D23 -3.02345 0.00161 0.00000 0.05668 0.05635 -2.96709 D24 -0.18646 -0.00270 0.00000 -0.06765 -0.06754 -0.25400 D25 1.51387 0.00112 0.00000 0.03015 0.03196 1.54583 D26 1.52402 0.00013 0.00000 0.02138 0.02980 1.55383 D27 1.28260 0.00144 0.00000 0.03762 0.03690 1.31950 D28 -2.16359 -0.00287 0.00000 -0.08671 -0.08699 -2.25059 D29 -0.46326 0.00094 0.00000 0.01109 0.01250 -0.45076 D30 -0.45311 -0.00004 0.00000 0.00231 0.01035 -0.44276 D31 3.14159 0.00003 0.00000 0.00174 0.00000 3.14159 D32 1.16831 0.00094 0.00000 0.02084 0.01854 1.18684 D33 -0.81307 0.00238 0.00000 0.04522 0.04213 -0.77093 D34 -1.16831 -0.00083 0.00000 -0.01619 -0.01854 -1.18684 D35 3.14159 0.00008 0.00000 0.00292 0.00000 3.14159 D36 1.16022 0.00152 0.00000 0.02730 0.02360 1.18382 D37 0.81307 -0.00208 0.00000 -0.03948 -0.04213 0.77093 D38 -1.16022 -0.00117 0.00000 -0.02038 -0.02360 -1.18382 D39 3.14159 0.00027 0.00000 0.00400 0.00000 3.14159 D40 -1.11562 0.00006 0.00000 0.00459 -0.00093 -1.11655 D41 1.00562 -0.00042 0.00000 -0.00012 -0.00665 0.99897 D42 3.04745 0.00020 0.00000 0.00786 0.00383 3.05128 D43 -1.11450 -0.00028 0.00000 0.00315 -0.00189 -1.11639 D44 1.00418 0.00055 0.00000 0.01221 0.00951 1.01369 D45 3.12542 0.00007 0.00000 0.00750 0.00379 3.12920 D46 0.90183 -0.00259 0.00000 -0.05211 -0.04638 0.85544 D47 -1.34364 0.00040 0.00000 -0.01685 -0.02541 -1.36905 D48 2.12139 0.00296 0.00000 0.07552 0.07829 2.19969 D49 -0.46550 0.00131 0.00000 0.01245 0.01493 -0.45057 D50 1.50884 0.00153 0.00000 0.03651 0.03809 1.54693 D51 -1.41088 0.00489 0.00000 0.09946 0.09888 -1.31200 D52 1.29036 0.00112 0.00000 0.02809 0.03102 1.32138 D53 -3.01849 0.00134 0.00000 0.05215 0.05419 -2.96431 D54 0.34497 0.00470 0.00000 0.11511 0.11497 0.45994 D55 -2.18791 -0.00173 0.00000 -0.06903 -0.07687 -2.26479 D56 -0.21357 -0.00151 0.00000 -0.04498 -0.05371 -0.26728 D57 -3.13330 0.00185 0.00000 0.01798 0.00708 -3.12622 D58 0.46326 -0.00150 0.00000 -0.01444 -0.01250 0.45076 D59 -1.28260 -0.00121 0.00000 -0.03642 -0.03690 -1.31950 D60 2.16359 0.00433 0.00000 0.09686 0.08699 2.25059 D61 1.40533 -0.00535 0.00000 -0.10031 -0.09270 1.31263 D62 -0.34053 -0.00505 0.00000 -0.12229 -0.11710 -0.45763 D63 3.10566 0.00049 0.00000 0.01099 0.00679 3.11246 D64 -1.51387 -0.00207 0.00000 -0.03770 -0.03196 -1.54583 D65 3.02345 -0.00177 0.00000 -0.05968 -0.05635 2.96709 D66 0.18646 0.00376 0.00000 0.07360 0.06754 0.25400 Item Value Threshold Converged? Maximum Force 0.013037 0.000450 NO RMS Force 0.002293 0.000300 NO Maximum Displacement 0.120735 0.001800 NO RMS Displacement 0.028891 0.001200 NO Predicted change in Energy=-8.952773D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.453426 0.047300 -1.525814 2 1 0 0.485012 1.117135 -1.595174 3 1 0 1.134185 -0.480426 -2.167940 4 6 0 -0.695037 -0.576213 -1.079441 5 1 0 -0.770047 -1.644969 -1.171658 6 6 0 -1.571236 0.082112 -0.238949 7 1 0 -1.619816 1.153311 -0.254846 8 1 0 -2.448039 -0.416859 0.125752 9 6 0 -0.453426 -0.047300 1.525814 10 1 0 -0.485012 -1.117135 1.595174 11 1 0 -1.134185 0.480426 2.167940 12 6 0 0.695037 0.576213 1.079441 13 1 0 0.770047 1.644969 1.171658 14 6 0 1.571236 -0.082112 0.238949 15 1 0 1.619816 -1.153311 0.254846 16 1 0 2.448039 0.416859 -0.125752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072546 0.000000 3 H 1.074362 1.817055 0.000000 4 C 1.380936 2.127422 2.130742 0.000000 5 H 2.118039 3.063292 2.444348 1.075347 0.000000 6 C 2.399268 2.671848 3.369979 1.381138 2.120061 7 H 2.671507 2.495613 3.730087 2.127540 3.064804 8 H 3.370698 3.730617 4.254103 2.133283 2.450955 9 C 3.184927 3.460800 4.043751 2.669359 3.151056 10 H 3.460800 4.013879 4.145868 2.736836 2.831115 11 H 4.043751 4.145868 4.986842 3.443083 3.975276 12 C 2.669359 2.736836 3.443083 2.814457 3.485337 13 H 3.151056 2.831115 3.975276 3.485337 4.322814 14 C 2.092997 2.445830 2.478464 2.668011 3.148642 15 H 2.443908 3.140904 2.560957 2.733479 2.826321 16 H 2.464798 2.550110 2.588796 3.431420 3.962465 6 7 8 9 10 6 C 0.000000 7 H 1.072418 0.000000 8 H 1.072735 1.815555 0.000000 9 C 2.092997 2.443908 2.464798 0.000000 10 H 2.445830 3.140904 2.550110 1.072546 0.000000 11 H 2.478464 2.560957 2.588796 1.074362 1.817055 12 C 2.668011 2.733479 3.431420 1.380936 2.127422 13 H 3.148642 2.826321 3.962465 2.118039 3.063292 14 C 3.182843 3.457299 4.034779 2.399268 2.671848 15 H 3.457299 4.009427 4.135996 2.671507 2.495613 16 H 4.034779 4.135996 4.972918 3.370698 3.730617 11 12 13 14 15 11 H 0.000000 12 C 2.130742 0.000000 13 H 2.444348 1.075347 0.000000 14 C 3.369979 1.381138 2.120061 0.000000 15 H 3.730087 2.127540 3.064804 1.072418 0.000000 16 H 4.254103 2.133283 2.450955 1.072735 1.815555 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 0.453426 0.047300 -1.525814 2 1 0 0.485012 1.117135 -1.595174 3 1 0 1.134185 -0.480426 -2.167940 4 6 0 -0.695037 -0.576213 -1.079441 5 1 0 -0.770047 -1.644969 -1.171658 6 6 0 -1.571236 0.082112 -0.238949 7 1 0 -1.619816 1.153311 -0.254846 8 1 0 -2.448039 -0.416859 0.125752 9 6 0 -0.453426 -0.047300 1.525814 10 1 0 -0.485012 -1.117135 1.595174 11 1 0 -1.134185 0.480426 2.167940 12 6 0 0.695037 0.576213 1.079441 13 1 0 0.770047 1.644969 1.171658 14 6 0 1.571236 -0.082112 0.238949 15 1 0 1.619816 -1.153311 0.254846 16 1 0 2.448039 0.416859 -0.125752 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5843751 4.0042952 2.4876586 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 231.8377300764 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: "H:\3rd Year Comp\optfreq_chair_TS_guess_(B).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.003565 -0.000826 -0.000898 Ang= 0.43 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.615712943 A.U. after 10 cycles NFock= 10 Conv=0.38D-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 0.005741663 -0.007745040 0.008103246 2 1 -0.000475392 -0.000014994 -0.002498972 3 1 -0.000794370 0.001197733 -0.002087566 4 6 -0.008978019 0.003292291 -0.013287883 5 1 -0.000685864 0.000225203 -0.000702895 6 6 0.006073418 -0.007332832 0.009871703 7 1 -0.002185457 0.000073625 -0.001722023 8 1 -0.002830196 0.000489556 -0.002375169 9 6 -0.005741663 0.007745040 -0.008103246 10 1 0.000475392 0.000014994 0.002498972 11 1 0.000794370 -0.001197733 0.002087566 12 6 0.008978019 -0.003292291 0.013287883 13 1 0.000685864 -0.000225203 0.000702895 14 6 -0.006073418 0.007332832 -0.009871703 15 1 0.002185457 -0.000073625 0.001722023 16 1 0.002830196 -0.000489556 0.002375169 ------------------------------------------------------------------- Cartesian Forces: Max 0.013287883 RMS 0.005205294 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005326350 RMS 0.001163325 Search for a saddle point. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.06473 0.00663 0.01006 0.01182 0.01377 Eigenvalues --- 0.01473 0.01668 0.01709 0.01907 0.02242 Eigenvalues --- 0.02382 0.02478 0.02888 0.03014 0.03209 Eigenvalues --- 0.04243 0.05582 0.05699 0.06036 0.06067 Eigenvalues --- 0.06253 0.06743 0.07461 0.07872 0.08472 Eigenvalues --- 0.09040 0.09237 0.09893 0.29951 0.33761 Eigenvalues --- 0.37083 0.38811 0.39054 0.39590 0.39678 Eigenvalues --- 0.39841 0.39862 0.40131 0.40337 0.40454 Eigenvalues --- 0.41169 0.49236 Eigenvectors required to have negative eigenvalues: R4 R10 D57 D56 D55 1 -0.49326 0.40045 0.23448 0.18707 0.17733 D5 R11 R17 D4 D48 1 0.16129 0.16115 0.15168 0.15117 -0.14944 RFO step: Lambda0=9.996401785D-08 Lambda=-5.49463621D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02408671 RMS(Int)= 0.00103760 Iteration 2 RMS(Cart)= 0.00075684 RMS(Int)= 0.00083820 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00083820 ClnCor: largest displacement from symmetrization is 1.75D-02 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02682 0.00013 0.00000 0.00154 0.00154 2.02836 R2 2.03025 0.00016 0.00000 0.00171 0.00171 2.03196 R3 2.60959 0.00136 0.00000 0.01099 0.01140 2.62099 R4 3.95519 0.00073 0.00000 -0.07781 -0.08018 3.87501 R5 2.03211 -0.00012 0.00000 0.00044 0.00044 2.03255 R6 2.60997 0.00105 0.00000 0.01006 0.01029 2.62026 R7 5.31855 0.00533 0.00000 0.12432 0.12315 5.44171 R8 2.02658 0.00020 0.00000 0.00172 0.00172 2.02830 R9 2.02718 0.00051 0.00000 0.00391 0.00406 2.03124 R10 3.95519 -0.00030 0.00000 -0.08367 -0.08018 3.87501 R11 4.68362 0.00010 0.00000 -0.00922 -0.00075 4.68287 R12 4.89211 0.00128 0.00000 0.08081 0.09313 4.98524 R13 2.02682 0.00013 0.00000 0.00159 0.00154 2.02836 R14 2.03025 -0.00048 0.00000 0.00174 0.00171 2.03196 R15 2.60959 0.00183 0.00000 0.01189 0.01140 2.62099 R16 2.03211 -0.00012 0.00000 0.00054 0.00044 2.03255 R17 2.60997 0.00096 0.00000 0.00917 0.01029 2.62026 R18 2.02658 0.00020 0.00000 0.00164 0.00172 2.02830 R19 2.02718 0.00128 0.00000 0.00462 0.00406 2.03124 A1 2.01822 -0.00059 0.00000 -0.01929 -0.02039 1.99783 A2 2.08952 -0.00075 0.00000 -0.01300 -0.01435 2.07517 A3 1.67144 -0.00042 0.00000 0.00213 0.00380 1.67524 A4 2.09253 0.00043 0.00000 -0.00731 -0.00964 2.08289 A5 1.70638 0.00124 0.00000 0.04229 0.04218 1.74856 A6 1.71499 0.00126 0.00000 0.04668 0.04548 1.76048 A7 2.07036 -0.00033 0.00000 -0.00274 -0.00213 2.06822 A8 2.10493 0.00038 0.00000 -0.00592 -0.00856 2.09637 A9 1.21569 -0.00051 0.00000 -0.02836 -0.02857 1.18712 A10 2.07335 -0.00039 0.00000 -0.00450 -0.00382 2.06953 A11 2.10272 0.00041 0.00000 0.02711 0.02683 2.12955 A12 1.21468 -0.00051 0.00000 -0.03102 -0.03088 1.18380 A13 2.08959 -0.00044 0.00000 -0.01321 -0.01501 2.07458 A14 2.09869 0.00009 0.00000 -0.01195 -0.01503 2.08366 A15 1.71613 0.00121 0.00000 0.04809 0.04904 1.76517 A16 2.16001 0.00107 0.00000 0.04694 0.04630 2.20632 A17 2.01820 -0.00054 0.00000 -0.01933 -0.02100 1.99719 A18 1.66941 -0.00019 0.00000 0.00524 0.00407 1.67348 A19 1.43221 0.00030 0.00000 0.00636 0.00475 1.43696 A20 1.69220 0.00108 0.00000 0.05322 0.05399 1.74619 A21 1.67144 -0.00033 0.00000 0.00231 0.00380 1.67524 A22 1.71499 0.00128 0.00000 0.04667 0.04548 1.76048 A23 2.01822 -0.00119 0.00000 -0.02136 -0.02039 1.99783 A24 2.08952 -0.00063 0.00000 -0.01219 -0.01435 2.07517 A25 2.09253 0.00122 0.00000 -0.00453 -0.00964 2.08289 A26 1.24490 0.00036 0.00000 -0.02781 -0.03179 1.21312 A27 1.21569 -0.00081 0.00000 -0.03049 -0.02857 1.18712 A28 2.10272 0.00047 0.00000 0.02860 0.02683 2.12955 A29 1.21468 -0.00030 0.00000 -0.02922 -0.03088 1.18380 A30 2.07036 -0.00021 0.00000 -0.00262 -0.00213 2.06822 A31 2.10493 0.00047 0.00000 -0.00505 -0.00856 2.09637 A32 2.07335 -0.00064 0.00000 -0.00538 -0.00382 2.06953 A33 1.71613 0.00115 0.00000 0.04853 0.04904 1.76517 A34 1.66941 -0.00038 0.00000 0.00299 0.00407 1.67348 A35 1.69220 0.00191 0.00000 0.05751 0.05399 1.74619 A36 2.08959 -0.00065 0.00000 -0.01305 -0.01501 2.07458 A37 2.09869 0.00000 0.00000 -0.01490 -0.01503 2.08366 A38 2.01820 -0.00047 0.00000 -0.01752 -0.02100 1.99719 D1 2.96431 -0.00109 0.00000 -0.06195 -0.06158 2.90272 D2 -0.45994 -0.00251 0.00000 -0.11526 -0.11484 -0.57478 D3 -1.32138 -0.00079 0.00000 -0.04255 -0.04230 -1.36368 D4 0.26728 0.00137 0.00000 0.04323 0.04299 0.31027 D5 3.12622 -0.00005 0.00000 -0.01009 -0.01027 3.11594 D6 2.26479 0.00167 0.00000 0.06263 0.06226 2.32705 D7 -1.54693 -0.00102 0.00000 -0.03429 -0.03350 -1.58043 D8 1.31200 -0.00244 0.00000 -0.08761 -0.08676 1.22524 D9 0.45057 -0.00072 0.00000 -0.01489 -0.01422 0.43635 D10 1.11655 0.00073 0.00000 0.01899 0.01689 1.13344 D11 -3.05128 0.00021 0.00000 0.01613 0.01322 -3.03807 D12 -1.01369 -0.00001 0.00000 0.00869 0.00260 -1.01109 D13 -3.12610 0.00027 0.00000 0.00736 0.00492 -3.12119 D14 -1.01075 -0.00025 0.00000 0.00450 0.00124 -1.00951 D15 1.02685 -0.00048 0.00000 -0.00294 -0.00938 1.01747 D16 -0.99897 0.00135 0.00000 0.02228 0.02071 -0.97825 D17 1.11639 0.00083 0.00000 0.01943 0.01704 1.13343 D18 -3.12920 0.00060 0.00000 0.01199 0.00642 -3.12278 D19 0.45763 0.00253 0.00000 0.11582 0.11520 0.57283 D20 -3.11246 0.00005 0.00000 -0.00679 -0.00654 -3.11900 D21 -1.31263 0.00213 0.00000 0.08369 0.08484 -1.22779 D22 -1.30463 0.00170 0.00000 0.08401 0.08767 -1.21696 D23 -2.96709 0.00112 0.00000 0.06270 0.06217 -2.90493 D24 -0.25400 -0.00137 0.00000 -0.05991 -0.05957 -0.31357 D25 1.54583 0.00071 0.00000 0.03057 0.03181 1.57764 D26 1.55383 0.00029 0.00000 0.03089 0.03464 1.58847 D27 1.31950 0.00081 0.00000 0.04424 0.04358 1.36308 D28 -2.25059 -0.00167 0.00000 -0.07838 -0.07816 -2.32874 D29 -0.45076 0.00041 0.00000 0.01210 0.01323 -0.43753 D30 -0.44276 -0.00002 0.00000 0.01242 0.01605 -0.42671 D31 3.14159 0.00001 0.00000 0.00091 0.00000 3.14159 D32 1.18684 0.00072 0.00000 0.02339 0.02159 1.20843 D33 -0.77093 0.00169 0.00000 0.04846 0.04635 -0.72459 D34 -1.18684 -0.00069 0.00000 -0.02045 -0.02159 -1.20843 D35 3.14159 0.00002 0.00000 0.00204 0.00000 3.14159 D36 1.18382 0.00098 0.00000 0.02711 0.02476 1.20858 D37 0.77093 -0.00146 0.00000 -0.04512 -0.04635 0.72459 D38 -1.18382 -0.00075 0.00000 -0.02264 -0.02476 -1.20858 D39 3.14159 0.00022 0.00000 0.00243 0.00000 3.14159 D40 -1.11655 -0.00039 0.00000 -0.01459 -0.01689 -1.13344 D41 0.99897 -0.00085 0.00000 -0.01701 -0.02071 0.97825 D42 3.05128 -0.00014 0.00000 -0.01201 -0.01322 3.03807 D43 -1.11639 -0.00060 0.00000 -0.01443 -0.01704 -1.13343 D44 1.01369 0.00026 0.00000 -0.00240 -0.00260 1.01109 D45 3.12920 -0.00020 0.00000 -0.00482 -0.00642 3.12278 D46 0.85544 -0.00157 0.00000 -0.03902 -0.03735 0.81809 D47 -1.36905 -0.00001 0.00000 -0.02510 -0.02820 -1.39726 D48 2.19969 0.00164 0.00000 0.07073 0.07061 2.27029 D49 -0.45057 0.00050 0.00000 0.01267 0.01422 -0.43635 D50 1.54693 0.00072 0.00000 0.03285 0.03350 1.58043 D51 -1.31200 0.00231 0.00000 0.08584 0.08676 -1.22524 D52 1.32138 0.00072 0.00000 0.04074 0.04230 1.36368 D53 -2.96431 0.00095 0.00000 0.06092 0.06158 -2.90272 D54 0.45994 0.00254 0.00000 0.11391 0.11484 0.57478 D55 -2.26479 -0.00111 0.00000 -0.06112 -0.06226 -2.32705 D56 -0.26728 -0.00089 0.00000 -0.04094 -0.04299 -0.31027 D57 -3.12622 0.00070 0.00000 0.01204 0.01027 -3.11594 D58 0.45076 -0.00069 0.00000 -0.01423 -0.01323 0.43753 D59 -1.31950 -0.00077 0.00000 -0.04402 -0.04358 -1.36308 D60 2.25059 0.00231 0.00000 0.08079 0.07816 2.32874 D61 1.31263 -0.00272 0.00000 -0.08797 -0.08484 1.22779 D62 -0.45763 -0.00281 0.00000 -0.11775 -0.11520 -0.57283 D63 3.11246 0.00028 0.00000 0.00705 0.00654 3.11900 D64 -1.54583 -0.00120 0.00000 -0.03534 -0.03181 -1.57764 D65 2.96709 -0.00128 0.00000 -0.06512 -0.06217 2.90493 D66 0.25400 0.00180 0.00000 0.05968 0.05957 0.31357 Item Value Threshold Converged? Maximum Force 0.005326 0.000450 NO RMS Force 0.001163 0.000300 NO Maximum Displacement 0.099446 0.001800 NO RMS Displacement 0.023669 0.001200 NO Predicted change in Energy=-3.382974D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.463396 0.025122 -1.512056 2 1 0 0.488888 1.093993 -1.606762 3 1 0 1.122414 -0.497191 -2.182194 4 6 0 -0.714494 -0.583825 -1.105309 5 1 0 -0.809452 -1.648578 -1.224283 6 6 0 -1.561238 0.062475 -0.217654 7 1 0 -1.627955 1.133193 -0.251513 8 1 0 -2.460731 -0.428986 0.106008 9 6 0 -0.463396 -0.025122 1.512056 10 1 0 -0.488888 -1.093993 1.606762 11 1 0 -1.122414 0.497191 2.182194 12 6 0 0.714494 0.583825 1.105309 13 1 0 0.809452 1.648578 1.224283 14 6 0 1.561238 -0.062475 0.217654 15 1 0 1.627955 -1.133193 0.251513 16 1 0 2.460731 0.428986 -0.106008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073362 0.000000 3 H 1.075267 1.806749 0.000000 4 C 1.386970 2.124772 2.131061 0.000000 5 H 2.122317 3.058378 2.444462 1.075579 0.000000 6 C 2.403335 2.682661 3.372631 1.386583 2.122778 7 H 2.681518 2.513813 3.734998 2.124036 3.058509 8 H 3.372665 3.735412 4.251994 2.130871 2.446181 9 C 3.163341 3.447650 4.047855 2.688085 3.200456 10 H 3.447650 4.008749 4.160367 2.768845 2.902609 11 H 4.047855 4.160367 5.007588 3.484634 4.038113 12 C 2.688085 2.768845 3.484634 2.879626 3.568338 13 H 3.200456 2.902609 4.038113 3.568338 4.414472 14 C 2.050568 2.411607 2.478066 2.683467 3.196104 15 H 2.409993 3.116251 2.565736 2.762216 2.895609 16 H 2.475768 2.565670 2.638076 3.479432 4.032482 6 7 8 9 10 6 C 0.000000 7 H 1.073328 0.000000 8 H 1.074885 1.806029 0.000000 9 C 2.050568 2.409993 2.475768 0.000000 10 H 2.411607 3.116251 2.565670 1.073362 0.000000 11 H 2.478066 2.565736 2.638076 1.075267 1.806749 12 C 2.683467 2.762216 3.479432 1.386970 2.124772 13 H 3.196104 2.895609 4.032482 2.122317 3.058378 14 C 3.155149 3.438123 4.040178 2.403335 2.682661 15 H 3.438123 3.998810 4.151437 2.681518 2.513813 16 H 4.040178 4.151437 5.000186 3.372665 3.735412 11 12 13 14 15 11 H 0.000000 12 C 2.131061 0.000000 13 H 2.444462 1.075579 0.000000 14 C 3.372631 1.386583 2.122778 0.000000 15 H 3.734998 2.124036 3.058509 1.073328 0.000000 16 H 4.251994 2.130871 2.446181 1.074885 1.806029 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 0.463396 0.025122 -1.512056 2 1 0 0.488888 1.093993 -1.606762 3 1 0 1.122414 -0.497191 -2.182194 4 6 0 -0.714494 -0.583825 -1.105309 5 1 0 -0.809452 -1.648578 -1.224283 6 6 0 -1.561238 0.062475 -0.217654 7 1 0 -1.627955 1.133193 -0.251513 8 1 0 -2.460731 -0.428986 0.106008 9 6 0 -0.463396 -0.025122 1.512056 10 1 0 -0.488888 -1.093993 1.606762 11 1 0 -1.122414 0.497191 2.182194 12 6 0 0.714494 0.583825 1.105309 13 1 0 0.809452 1.648578 1.224283 14 6 0 1.561238 -0.062475 0.217654 15 1 0 1.627955 -1.133193 0.251513 16 1 0 2.460731 0.428986 -0.106008 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6052263 3.9845301 2.4665529 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 231.5094237053 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= 7.72D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "H:\3rd Year Comp\optfreq_chair_TS_guess_(B).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002137 -0.000633 -0.000657 Ang= 0.27 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619019465 A.U. after 10 cycles NFock= 10 Conv=0.34D-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 0.001701611 -0.002210684 0.002617564 2 1 0.000162520 0.000150391 -0.000945742 3 1 0.000291868 0.000287407 -0.000230922 4 6 -0.000776510 0.002016619 -0.001691761 5 1 -0.000329030 0.000119859 -0.000371528 6 6 0.001016530 -0.001934053 0.002835275 7 1 -0.000991978 0.000202720 -0.000335644 8 1 -0.000577294 0.000107710 0.000147760 9 6 -0.001701611 0.002210684 -0.002617564 10 1 -0.000162520 -0.000150391 0.000945742 11 1 -0.000291868 -0.000287407 0.000230922 12 6 0.000776510 -0.002016619 0.001691761 13 1 0.000329030 -0.000119859 0.000371528 14 6 -0.001016530 0.001934053 -0.002835275 15 1 0.000991978 -0.000202720 0.000335644 16 1 0.000577294 -0.000107710 -0.000147760 ------------------------------------------------------------------- Cartesian Forces: Max 0.002835275 RMS 0.001256788 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001088733 RMS 0.000356478 Search for a saddle point. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.06416 0.00663 0.01003 0.01161 0.01364 Eigenvalues --- 0.01426 0.01604 0.01776 0.01904 0.02239 Eigenvalues --- 0.02367 0.02457 0.02867 0.02979 0.03170 Eigenvalues --- 0.04192 0.05466 0.05588 0.05874 0.05996 Eigenvalues --- 0.06202 0.06641 0.07364 0.07748 0.08361 Eigenvalues --- 0.08931 0.09083 0.09657 0.29664 0.33589 Eigenvalues --- 0.36874 0.38785 0.39053 0.39569 0.39674 Eigenvalues --- 0.39837 0.39855 0.40123 0.40304 0.40452 Eigenvalues --- 0.41137 0.48950 Eigenvectors required to have negative eigenvalues: R4 R10 D57 D56 D55 1 0.49813 -0.40518 -0.23171 -0.18473 -0.17724 R11 D5 R17 D4 D48 1 -0.16240 -0.15869 -0.15447 -0.14820 0.14737 RFO step: Lambda0=3.669354735D-07 Lambda=-4.70804368D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00899288 RMS(Int)= 0.00010865 Iteration 2 RMS(Cart)= 0.00007441 RMS(Int)= 0.00008104 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008104 ClnCor: largest displacement from symmetrization is 4.81D-03 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02836 0.00024 0.00000 0.00121 0.00121 2.02957 R2 2.03196 0.00018 0.00000 0.00099 0.00099 2.03295 R3 2.62099 0.00086 0.00000 0.00391 0.00398 2.62497 R4 3.87501 -0.00093 0.00000 -0.03570 -0.03818 3.83683 R5 2.03255 -0.00005 0.00000 0.00052 0.00052 2.03307 R6 2.62026 0.00102 0.00000 0.00467 0.00473 2.62499 R7 5.44171 -0.00003 0.00000 0.01155 0.01315 5.45485 R8 2.02830 0.00027 0.00000 0.00136 0.00136 2.02965 R9 2.03124 0.00044 0.00000 0.00196 0.00195 2.03319 R10 3.87501 -0.00058 0.00000 -0.03904 -0.03818 3.83683 R11 4.68287 -0.00027 0.00000 -0.01816 -0.01757 4.66530 R12 4.98524 -0.00010 0.00000 0.00816 0.00813 4.99337 R13 2.02836 0.00024 0.00000 0.00115 0.00121 2.02957 R14 2.03196 0.00036 0.00000 0.00104 0.00099 2.03295 R15 2.62099 0.00101 0.00000 0.00407 0.00398 2.62497 R16 2.03255 -0.00005 0.00000 0.00055 0.00052 2.03307 R17 2.62026 0.00109 0.00000 0.00375 0.00473 2.62499 R18 2.02830 0.00027 0.00000 0.00143 0.00136 2.02965 R19 2.03124 0.00048 0.00000 0.00176 0.00195 2.03319 A1 1.99783 -0.00031 0.00000 -0.00983 -0.00993 1.98790 A2 2.07517 -0.00025 0.00000 -0.00072 -0.00085 2.07432 A3 1.67524 0.00009 0.00000 0.00265 0.00301 1.67825 A4 2.08289 0.00039 0.00000 -0.00412 -0.00429 2.07859 A5 1.74856 -0.00015 0.00000 0.00990 0.00993 1.75849 A6 1.76048 0.00035 0.00000 0.01478 0.01439 1.77487 A7 2.06822 -0.00024 0.00000 -0.00403 -0.00393 2.06429 A8 2.09637 0.00045 0.00000 0.00458 0.00427 2.10064 A9 1.18712 -0.00007 0.00000 -0.00667 -0.00672 1.18040 A10 2.06953 -0.00027 0.00000 -0.00446 -0.00436 2.06518 A11 2.12955 0.00004 0.00000 0.00908 0.00900 2.13855 A12 1.18380 0.00017 0.00000 -0.00552 -0.00543 1.17837 A13 2.07458 -0.00013 0.00000 -0.00038 -0.00048 2.07410 A14 2.08366 0.00031 0.00000 -0.00433 -0.00451 2.07915 A15 1.76517 -0.00005 0.00000 0.01236 0.01242 1.77759 A16 2.20632 0.00006 0.00000 0.01346 0.01341 2.21972 A17 1.99719 -0.00034 0.00000 -0.00967 -0.00976 1.98743 A18 1.67348 0.00017 0.00000 0.00378 0.00332 1.67680 A19 1.43696 0.00011 0.00000 -0.00302 -0.00275 1.43420 A20 1.74619 0.00018 0.00000 0.01070 0.01105 1.75724 A21 1.67524 0.00011 0.00000 0.00407 0.00301 1.67825 A22 1.76048 0.00018 0.00000 0.01384 0.01439 1.77487 A23 1.99783 -0.00037 0.00000 -0.00896 -0.00993 1.98790 A24 2.07517 -0.00021 0.00000 0.00003 -0.00085 2.07432 A25 2.08289 0.00040 0.00000 -0.00595 -0.00429 2.07859 A26 1.21312 0.00005 0.00000 -0.01181 -0.01114 1.20198 A27 1.18712 0.00000 0.00000 -0.00650 -0.00672 1.18040 A28 2.12955 0.00008 0.00000 0.00800 0.00900 2.13855 A29 1.18380 0.00014 0.00000 -0.00372 -0.00543 1.17837 A30 2.06822 -0.00023 0.00000 -0.00444 -0.00393 2.06429 A31 2.09637 0.00053 0.00000 0.00577 0.00427 2.10064 A32 2.06953 -0.00035 0.00000 -0.00501 -0.00436 2.06518 A33 1.76517 -0.00001 0.00000 0.01098 0.01242 1.77759 A34 1.67348 0.00013 0.00000 0.00391 0.00332 1.67680 A35 1.74619 0.00018 0.00000 0.00974 0.01105 1.75724 A36 2.07458 -0.00021 0.00000 -0.00108 -0.00048 2.07410 A37 2.08366 0.00037 0.00000 -0.00175 -0.00451 2.07915 A38 1.99719 -0.00033 0.00000 -0.01042 -0.00976 1.98743 D1 2.90272 -0.00030 0.00000 -0.02551 -0.02547 2.87725 D2 -0.57478 -0.00055 0.00000 -0.03936 -0.03938 -0.61416 D3 -1.36368 -0.00023 0.00000 -0.01701 -0.01706 -1.38074 D4 0.31027 0.00014 0.00000 0.00653 0.00650 0.31677 D5 3.11594 -0.00011 0.00000 -0.00733 -0.00741 3.10854 D6 2.32705 0.00020 0.00000 0.01502 0.01491 2.34196 D7 -1.58043 -0.00006 0.00000 -0.01355 -0.01332 -1.59375 D8 1.22524 -0.00032 0.00000 -0.02741 -0.02723 1.19802 D9 0.43635 0.00000 0.00000 -0.00506 -0.00490 0.43145 D10 1.13344 0.00051 0.00000 0.01940 0.01841 1.15185 D11 -3.03807 0.00033 0.00000 0.02203 0.02195 -3.01612 D12 -1.01109 0.00005 0.00000 0.01417 0.01494 -0.99615 D13 -3.12119 0.00017 0.00000 0.01190 0.01095 -3.11024 D14 -1.00951 -0.00001 0.00000 0.01453 0.01449 -0.99502 D15 1.01747 -0.00028 0.00000 0.00667 0.00748 1.02495 D16 -0.97825 0.00066 0.00000 0.01588 0.01489 -0.96336 D17 1.13343 0.00048 0.00000 0.01851 0.01843 1.15186 D18 -3.12278 0.00021 0.00000 0.01065 0.01142 -3.11136 D19 0.57283 0.00059 0.00000 0.03976 0.03976 0.61258 D20 -3.11900 0.00015 0.00000 0.00840 0.00849 -3.11051 D21 -1.22779 0.00046 0.00000 0.02782 0.02832 -1.19947 D22 -1.21696 0.00051 0.00000 0.03463 0.03434 -1.18262 D23 -2.90493 0.00035 0.00000 0.02598 0.02592 -2.87901 D24 -0.31357 -0.00009 0.00000 -0.00538 -0.00535 -0.31892 D25 1.57764 0.00022 0.00000 0.01404 0.01448 1.59212 D26 1.58847 0.00026 0.00000 0.02085 0.02050 1.60897 D27 1.36308 0.00018 0.00000 0.01690 0.01688 1.37996 D28 -2.32874 -0.00026 0.00000 -0.01446 -0.01439 -2.34313 D29 -0.43753 0.00005 0.00000 0.00496 0.00545 -0.43209 D30 -0.42671 0.00009 0.00000 0.01177 0.01146 -0.41524 D31 3.14159 0.00002 0.00000 0.00049 0.00000 3.14159 D32 1.20843 0.00031 0.00000 0.01070 0.01001 1.21844 D33 -0.72459 0.00068 0.00000 0.02019 0.01989 -0.70470 D34 -1.20843 -0.00031 0.00000 -0.00953 -0.01001 -1.21844 D35 3.14159 -0.00002 0.00000 0.00068 0.00000 3.14159 D36 1.20858 0.00035 0.00000 0.01017 0.00988 1.21845 D37 0.72459 -0.00055 0.00000 -0.01951 -0.01989 0.70470 D38 -1.20858 -0.00026 0.00000 -0.00930 -0.00988 -1.21845 D39 3.14159 0.00011 0.00000 0.00019 0.00000 3.14159 D40 -1.13344 -0.00043 0.00000 -0.01879 -0.01841 -1.15185 D41 0.97825 -0.00057 0.00000 -0.01430 -0.01489 0.96336 D42 3.03807 -0.00033 0.00000 -0.02245 -0.02195 3.01612 D43 -1.13343 -0.00047 0.00000 -0.01796 -0.01843 -1.15186 D44 1.01109 -0.00005 0.00000 -0.01553 -0.01494 0.99615 D45 3.12278 -0.00019 0.00000 -0.01104 -0.01142 3.11136 D46 0.81809 -0.00035 0.00000 -0.00055 -0.00201 0.81608 D47 -1.39726 -0.00003 0.00000 -0.00417 -0.00315 -1.40040 D48 2.27029 0.00039 0.00000 0.02398 0.02468 2.29497 D49 -0.43635 -0.00001 0.00000 0.00456 0.00490 -0.43145 D50 1.58043 0.00012 0.00000 0.01196 0.01332 1.59375 D51 -1.22524 0.00038 0.00000 0.02513 0.02723 -1.19802 D52 1.36368 0.00017 0.00000 0.01787 0.01706 1.38074 D53 -2.90272 0.00030 0.00000 0.02527 0.02547 -2.87725 D54 0.57478 0.00055 0.00000 0.03844 0.03938 0.61416 D55 -2.32705 -0.00031 0.00000 -0.01430 -0.01491 -2.34196 D56 -0.31027 -0.00018 0.00000 -0.00690 -0.00650 -0.31677 D57 -3.11594 0.00008 0.00000 0.00627 0.00741 -3.10854 D58 0.43753 -0.00011 0.00000 -0.00591 -0.00545 0.43209 D59 -1.36308 -0.00019 0.00000 -0.01692 -0.01688 -1.37996 D60 2.32874 0.00025 0.00000 0.01245 0.01439 2.34313 D61 1.22779 -0.00056 0.00000 -0.02766 -0.02832 1.19947 D62 -0.57283 -0.00064 0.00000 -0.03867 -0.03976 -0.61258 D63 3.11900 -0.00020 0.00000 -0.00930 -0.00849 3.11051 D64 -1.57764 -0.00032 0.00000 -0.01459 -0.01448 -1.59212 D65 2.90493 -0.00040 0.00000 -0.02560 -0.02592 2.87901 D66 0.31357 0.00004 0.00000 0.00377 0.00535 0.31892 Item Value Threshold Converged? Maximum Force 0.001089 0.000450 NO RMS Force 0.000356 0.000300 NO Maximum Displacement 0.029399 0.001800 NO RMS Displacement 0.009031 0.001200 NO Predicted change in Energy=-2.410882D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.471209 0.019444 -1.504757 2 1 0 0.501908 1.087542 -1.612934 3 1 0 1.122743 -0.505960 -2.180610 4 6 0 -0.717764 -0.580307 -1.109572 5 1 0 -0.820266 -1.643316 -1.239840 6 6 0 -1.559775 0.057395 -0.207404 7 1 0 -1.641187 1.127781 -0.242368 8 1 0 -2.461636 -0.437818 0.107253 9 6 0 -0.471209 -0.019444 1.504757 10 1 0 -0.501908 -1.087542 1.612934 11 1 0 -1.122743 0.505960 2.180610 12 6 0 0.717764 0.580307 1.109572 13 1 0 0.820266 1.643316 1.239840 14 6 0 1.559775 -0.057395 0.207404 15 1 0 1.641187 -1.127781 0.242368 16 1 0 2.461636 0.437818 -0.107253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074001 0.000000 3 H 1.075789 1.801926 0.000000 4 C 1.389075 2.126663 2.130755 0.000000 5 H 2.121994 3.056948 2.440064 1.075855 0.000000 6 C 2.410283 2.699492 3.377398 1.389084 2.122550 7 H 2.698936 2.544195 3.750360 2.126574 3.057424 8 H 3.377758 3.750781 4.252851 2.131210 2.441717 9 C 3.153862 3.448532 4.044665 2.685159 3.208055 10 H 3.448532 4.018066 4.167578 2.777754 2.923791 11 H 4.044665 4.167578 5.008636 3.488450 4.050970 12 C 2.685159 2.777754 3.488450 2.886584 3.581868 13 H 3.208055 2.923791 4.050970 3.581868 4.431942 14 C 2.030363 2.396579 2.468768 2.682359 3.205348 15 H 2.395291 3.106083 2.554656 2.773467 2.919155 16 H 2.467763 2.555337 2.642377 3.485657 4.047808 6 7 8 9 10 6 C 0.000000 7 H 1.074047 0.000000 8 H 1.075917 1.801797 0.000000 9 C 2.030363 2.395291 2.467763 0.000000 10 H 2.396579 3.106083 2.555337 1.074001 0.000000 11 H 2.468768 2.554656 2.642377 1.075789 1.801926 12 C 2.682359 2.773467 3.485657 1.389075 2.126663 13 H 3.205348 2.919155 4.047808 2.121994 3.056948 14 C 3.149101 3.442832 4.040606 2.410283 2.699492 15 H 3.442832 4.012045 4.162627 2.698936 2.544195 16 H 4.040606 4.162627 5.005133 3.377758 3.750781 11 12 13 14 15 11 H 0.000000 12 C 2.130755 0.000000 13 H 2.440064 1.075855 0.000000 14 C 3.377398 1.389084 2.122550 0.000000 15 H 3.750360 2.126574 3.057424 1.074047 0.000000 16 H 4.252851 2.131210 2.441717 1.075917 1.801797 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 0.471209 0.019444 -1.504757 2 1 0 0.501908 1.087542 -1.612934 3 1 0 1.122743 -0.505960 -2.180610 4 6 0 -0.717764 -0.580307 -1.109572 5 1 0 -0.820266 -1.643316 -1.239840 6 6 0 -1.559775 0.057395 -0.207404 7 1 0 -1.641187 1.127781 -0.242368 8 1 0 -2.461636 -0.437818 0.107253 9 6 0 -0.471209 -0.019444 1.504757 10 1 0 -0.501908 -1.087542 1.612934 11 1 0 -1.122743 0.505960 2.180610 12 6 0 0.717764 0.580307 1.109572 13 1 0 0.820266 1.643316 1.239840 14 6 0 1.559775 -0.057395 0.207404 15 1 0 1.641187 -1.127781 0.242368 16 1 0 2.461636 0.437818 -0.107253 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5955333 4.0070717 2.4643182 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 231.5350774587 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= 7.91D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "H:\3rd Year Comp\optfreq_chair_TS_guess_(B).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000134 -0.000059 0.000001 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) 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) = -231.619289760 A.U. after 9 cycles NFock= 9 Conv=0.88D-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 0.000167324 -0.000004319 0.000672994 2 1 -0.000034883 0.000059777 -0.000234776 3 1 0.000273327 -0.000099940 0.000224068 4 6 0.000304197 0.000817041 0.000551655 5 1 -0.000114321 0.000097742 -0.000057730 6 6 0.000114364 -0.000024708 0.000506931 7 1 -0.000241397 0.000025343 -0.000222745 8 1 0.000163544 -0.000103584 0.000248665 9 6 -0.000167324 0.000004319 -0.000672994 10 1 0.000034883 -0.000059777 0.000234776 11 1 -0.000273327 0.000099940 -0.000224068 12 6 -0.000304197 -0.000817041 -0.000551655 13 1 0.000114321 -0.000097742 0.000057730 14 6 -0.000114364 0.000024708 -0.000506931 15 1 0.000241397 -0.000025343 0.000222745 16 1 -0.000163544 0.000103584 -0.000248665 ------------------------------------------------------------------- Cartesian Forces: Max 0.000817041 RMS 0.000305821 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000692362 RMS 0.000126952 Search for a saddle point. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06397 0.00666 0.01000 0.01071 0.01248 Eigenvalues --- 0.01392 0.01543 0.01795 0.01917 0.02226 Eigenvalues --- 0.02362 0.02457 0.02878 0.02981 0.03161 Eigenvalues --- 0.04168 0.05425 0.05553 0.05822 0.05979 Eigenvalues --- 0.06190 0.06613 0.07334 0.07707 0.08325 Eigenvalues --- 0.08802 0.09016 0.09565 0.29579 0.33539 Eigenvalues --- 0.36809 0.38778 0.39049 0.39562 0.39673 Eigenvalues --- 0.39836 0.39852 0.40120 0.40296 0.40451 Eigenvalues --- 0.41131 0.48853 Eigenvectors required to have negative eigenvalues: R4 R10 D57 D56 D55 1 -0.49843 0.40826 0.23044 0.18407 0.17748 R11 D5 R17 R6 D48 1 0.16352 0.15801 0.15535 -0.14831 -0.14765 RFO step: Lambda0=1.997076075D-07 Lambda=-5.28042964D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00335364 RMS(Int)= 0.00001124 Iteration 2 RMS(Cart)= 0.00000926 RMS(Int)= 0.00000524 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000524 ClnCor: largest displacement from symmetrization is 2.67D-03 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02957 0.00008 0.00000 0.00039 0.00039 2.02996 R2 2.03295 0.00007 0.00000 0.00023 0.00023 2.03318 R3 2.62497 0.00006 0.00000 0.00010 0.00010 2.62507 R4 3.83683 -0.00058 0.00000 -0.01093 -0.01238 3.82445 R5 2.03307 -0.00008 0.00000 -0.00001 -0.00001 2.03306 R6 2.62499 -0.00010 0.00000 0.00009 0.00010 2.62508 R7 5.45485 -0.00069 0.00000 -0.00850 -0.00801 5.44685 R8 2.02965 0.00005 0.00000 0.00028 0.00028 2.02993 R9 2.03319 0.00006 0.00000 0.00019 0.00019 2.03338 R10 3.83683 -0.00026 0.00000 -0.01265 -0.01238 3.82445 R11 4.66530 -0.00021 0.00000 -0.01745 -0.01579 4.64950 R12 4.99337 -0.00018 0.00000 -0.01430 -0.01330 4.98007 R13 2.02957 0.00008 0.00000 0.00037 0.00039 2.02996 R14 2.03295 0.00028 0.00000 0.00028 0.00023 2.03318 R15 2.62497 0.00009 0.00000 0.00008 0.00010 2.62507 R16 2.03307 -0.00008 0.00000 -0.00002 -0.00001 2.03306 R17 2.62499 -0.00004 0.00000 -0.00049 0.00010 2.62508 R18 2.02965 0.00005 0.00000 0.00032 0.00028 2.02993 R19 2.03319 -0.00002 0.00000 -0.00001 0.00019 2.03338 A1 1.98790 -0.00002 0.00000 -0.00162 -0.00162 1.98628 A2 2.07432 -0.00008 0.00000 -0.00012 -0.00014 2.07418 A3 1.67825 0.00012 0.00000 0.00421 0.00429 1.68255 A4 2.07859 0.00013 0.00000 -0.00054 -0.00054 2.07805 A5 1.75849 -0.00028 0.00000 -0.00285 -0.00289 1.75560 A6 1.77487 0.00010 0.00000 0.00270 0.00266 1.77753 A7 2.06429 -0.00002 0.00000 -0.00147 -0.00147 2.06283 A8 2.10064 0.00012 0.00000 0.00265 0.00264 2.10328 A9 1.18040 -0.00007 0.00000 -0.00090 -0.00091 1.17949 A10 2.06518 -0.00010 0.00000 -0.00234 -0.00234 2.06284 A11 2.13855 -0.00006 0.00000 -0.00065 -0.00067 2.13788 A12 1.17837 0.00018 0.00000 0.00060 0.00061 1.17898 A13 2.07410 -0.00005 0.00000 -0.00044 -0.00045 2.07364 A14 2.07915 0.00005 0.00000 -0.00193 -0.00193 2.07722 A15 1.77759 -0.00016 0.00000 0.00052 0.00063 1.77822 A16 2.21972 -0.00007 0.00000 0.00260 0.00246 2.22219 A17 1.98743 -0.00001 0.00000 -0.00081 -0.00082 1.98661 A18 1.67680 0.00018 0.00000 0.00655 0.00638 1.68319 A19 1.43420 0.00009 0.00000 0.00210 0.00253 1.43674 A20 1.75724 0.00001 0.00000 -0.00112 -0.00108 1.75617 A21 1.67825 0.00012 0.00000 0.00471 0.00429 1.68255 A22 1.77487 0.00001 0.00000 0.00254 0.00266 1.77753 A23 1.98790 0.00001 0.00000 -0.00067 -0.00162 1.98628 A24 2.07432 -0.00007 0.00000 0.00033 -0.00014 2.07418 A25 2.07859 0.00004 0.00000 -0.00157 -0.00054 2.07805 A26 1.20198 -0.00002 0.00000 -0.00005 -0.00035 1.20163 A27 1.18040 0.00000 0.00000 -0.00091 -0.00091 1.17949 A28 2.13855 -0.00005 0.00000 -0.00142 -0.00067 2.13788 A29 1.17837 0.00013 0.00000 0.00131 0.00061 1.17898 A30 2.06429 -0.00003 0.00000 -0.00161 -0.00147 2.06283 A31 2.10064 0.00015 0.00000 0.00293 0.00264 2.10328 A32 2.06518 -0.00012 0.00000 -0.00246 -0.00234 2.06284 A33 1.77759 -0.00013 0.00000 -0.00003 0.00063 1.77822 A34 1.67680 0.00019 0.00000 0.00673 0.00638 1.68319 A35 1.75724 -0.00009 0.00000 -0.00149 -0.00108 1.75617 A36 2.07410 -0.00007 0.00000 -0.00095 -0.00045 2.07364 A37 2.07915 0.00011 0.00000 -0.00067 -0.00193 2.07722 A38 1.98743 -0.00002 0.00000 -0.00119 -0.00082 1.98661 D1 2.87725 -0.00004 0.00000 -0.00644 -0.00644 2.87081 D2 -0.61416 -0.00007 0.00000 -0.01061 -0.01061 -0.62477 D3 -1.38074 -0.00014 0.00000 -0.00727 -0.00728 -1.38802 D4 0.31677 -0.00009 0.00000 -0.00169 -0.00169 0.31508 D5 3.10854 -0.00012 0.00000 -0.00586 -0.00586 3.10268 D6 2.34196 -0.00018 0.00000 -0.00252 -0.00253 2.33943 D7 -1.59375 0.00014 0.00000 0.00021 0.00029 -1.59346 D8 1.19802 0.00011 0.00000 -0.00395 -0.00388 1.19414 D9 0.43145 0.00004 0.00000 -0.00061 -0.00055 0.43090 D10 1.15185 0.00008 0.00000 0.00628 0.00608 1.15793 D11 -3.01612 0.00004 0.00000 0.00736 0.00776 -3.00836 D12 -0.99615 0.00004 0.00000 0.00757 0.00835 -0.98780 D13 -3.11024 0.00004 0.00000 0.00510 0.00491 -3.10533 D14 -0.99502 -0.00001 0.00000 0.00618 0.00659 -0.98843 D15 1.02495 0.00000 0.00000 0.00639 0.00718 1.03213 D16 -0.96336 0.00011 0.00000 0.00443 0.00422 -0.95915 D17 1.15186 0.00006 0.00000 0.00552 0.00589 1.15775 D18 -3.11136 0.00007 0.00000 0.00573 0.00648 -3.10488 D19 0.61258 0.00013 0.00000 0.01283 0.01283 0.62541 D20 -3.11051 0.00010 0.00000 0.00667 0.00667 -3.10384 D21 -1.19947 0.00003 0.00000 0.00484 0.00497 -1.19450 D22 -1.18262 0.00009 0.00000 0.00825 0.00772 -1.17490 D23 -2.87901 0.00011 0.00000 0.00883 0.00883 -2.87018 D24 -0.31892 0.00009 0.00000 0.00267 0.00267 -0.31624 D25 1.59212 0.00002 0.00000 0.00084 0.00097 1.59309 D26 1.60897 0.00008 0.00000 0.00426 0.00372 1.61269 D27 1.37996 0.00009 0.00000 0.00889 0.00889 1.38886 D28 -2.34313 0.00007 0.00000 0.00273 0.00274 -2.34039 D29 -0.43209 0.00000 0.00000 0.00090 0.00103 -0.43106 D30 -0.41524 0.00006 0.00000 0.00431 0.00379 -0.41146 D31 3.14159 0.00001 0.00000 0.00022 0.00000 3.14159 D32 1.21844 0.00004 0.00000 0.00235 0.00211 1.22055 D33 -0.70470 0.00010 0.00000 0.00433 0.00446 -0.70023 D34 -1.21844 -0.00004 0.00000 -0.00189 -0.00211 -1.22055 D35 3.14159 -0.00001 0.00000 0.00024 0.00000 3.14159 D36 1.21845 0.00005 0.00000 0.00222 0.00235 1.22081 D37 0.70470 -0.00006 0.00000 -0.00426 -0.00446 0.70023 D38 -1.21845 -0.00002 0.00000 -0.00213 -0.00235 -1.22081 D39 3.14159 0.00004 0.00000 -0.00015 0.00000 3.14159 D40 -1.15185 -0.00008 0.00000 -0.00641 -0.00608 -1.15793 D41 0.96336 -0.00012 0.00000 -0.00397 -0.00422 0.95915 D42 3.01612 -0.00004 0.00000 -0.00810 -0.00776 3.00836 D43 -1.15186 -0.00008 0.00000 -0.00567 -0.00589 -1.15775 D44 0.99615 -0.00008 0.00000 -0.00873 -0.00835 0.98780 D45 3.11136 -0.00012 0.00000 -0.00629 -0.00648 3.10488 D46 0.81608 0.00007 0.00000 0.00691 0.00571 0.82179 D47 -1.40040 -0.00005 0.00000 0.00001 -0.00003 -1.40044 D48 2.29497 0.00002 0.00000 0.00324 0.00404 2.29901 D49 -0.43145 -0.00002 0.00000 0.00042 0.00055 -0.43090 D50 1.59375 -0.00007 0.00000 -0.00126 -0.00029 1.59346 D51 -1.19802 -0.00006 0.00000 0.00290 0.00388 -1.19414 D52 1.38074 0.00010 0.00000 0.00773 0.00728 1.38802 D53 -2.87725 0.00005 0.00000 0.00605 0.00644 -2.87081 D54 0.61416 0.00007 0.00000 0.01021 0.01061 0.62477 D55 -2.34196 0.00006 0.00000 0.00397 0.00253 -2.33943 D56 -0.31677 0.00001 0.00000 0.00230 0.00169 -0.31508 D57 -3.10854 0.00003 0.00000 0.00646 0.00586 -3.10268 D58 0.43209 0.00000 0.00000 -0.00119 -0.00103 0.43106 D59 -1.37996 -0.00012 0.00000 -0.00889 -0.00889 -1.38886 D60 2.34313 -0.00014 0.00000 -0.00332 -0.00274 2.34039 D61 1.19947 -0.00002 0.00000 -0.00457 -0.00497 1.19450 D62 -0.61258 -0.00014 0.00000 -0.01226 -0.01283 -0.62541 D63 3.11051 -0.00016 0.00000 -0.00669 -0.00667 3.10384 D64 -1.59212 -0.00001 0.00000 -0.00057 -0.00097 -1.59309 D65 2.87901 -0.00013 0.00000 -0.00826 -0.00883 2.87018 D66 0.31892 -0.00016 0.00000 -0.00269 -0.00267 0.31624 Item Value Threshold Converged? Maximum Force 0.000692 0.000450 NO RMS Force 0.000127 0.000300 YES Maximum Displacement 0.012411 0.001800 NO RMS Displacement 0.003294 0.001200 NO Predicted change in Energy=-2.597622D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.473181 0.020201 -1.501751 2 1 0 0.505314 1.087918 -1.615202 3 1 0 1.124692 -0.507934 -2.175692 4 6 0 -0.718146 -0.576352 -1.108633 5 1 0 -0.822024 -1.639067 -1.240134 6 6 0 -1.559718 0.058331 -0.203852 7 1 0 -1.647754 1.128251 -0.241458 8 1 0 -2.459370 -0.441009 0.110950 9 6 0 -0.473181 -0.020201 1.501751 10 1 0 -0.505314 -1.087918 1.615202 11 1 0 -1.124692 0.507934 2.175692 12 6 0 0.718146 0.576352 1.108633 13 1 0 0.822024 1.639067 1.240134 14 6 0 1.559718 -0.058331 0.203852 15 1 0 1.647754 -1.128251 0.241458 16 1 0 2.459370 0.441009 -0.110950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074209 0.000000 3 H 1.075913 1.801255 0.000000 4 C 1.389128 2.126796 2.130574 0.000000 5 H 2.121125 3.055970 2.438122 1.075848 0.000000 6 C 2.412193 2.704869 3.378590 1.389135 2.121140 7 H 2.704530 2.554311 3.755639 2.126461 3.055689 8 H 3.378369 3.755872 4.251907 2.130156 2.437555 9 C 3.149327 3.449751 4.039142 2.680190 3.203179 10 H 3.449751 4.023822 4.167035 2.779618 2.925237 11 H 4.039142 4.167035 5.002625 3.482491 4.045873 12 C 2.680190 2.779618 3.482491 2.882347 3.577277 13 H 3.203179 2.925237 4.045873 3.577277 4.427278 14 C 2.023812 2.394705 2.460410 2.679482 3.202580 15 H 2.395275 3.108659 2.549705 2.779356 2.925039 16 H 2.460966 2.549431 2.635339 3.482384 4.045902 6 7 8 9 10 6 C 0.000000 7 H 1.074194 0.000000 8 H 1.076018 1.801524 0.000000 9 C 2.023812 2.395275 2.460966 0.000000 10 H 2.394705 3.108659 2.549431 1.074209 0.000000 11 H 2.460410 2.549705 2.635339 1.075913 1.801255 12 C 2.679482 2.779356 3.482384 1.389128 2.126796 13 H 3.202580 2.925039 4.045902 2.121125 3.055970 14 C 3.148129 3.448791 4.038334 2.412193 2.704869 15 H 3.448791 4.023106 4.166270 2.704530 2.554311 16 H 4.038334 4.166270 5.002119 3.378369 3.755872 11 12 13 14 15 11 H 0.000000 12 C 2.130574 0.000000 13 H 2.438122 1.075848 0.000000 14 C 3.378590 1.389135 2.121140 0.000000 15 H 3.755639 2.126461 3.055689 1.074194 0.000000 16 H 4.251907 2.130156 2.437555 1.076018 1.801524 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 0.473181 0.020201 -1.501751 2 1 0 0.505314 1.087918 -1.615202 3 1 0 1.124692 -0.507934 -2.175692 4 6 0 -0.718146 -0.576352 -1.108633 5 1 0 -0.822024 -1.639067 -1.240134 6 6 0 -1.559718 0.058331 -0.203852 7 1 0 -1.647754 1.128251 -0.241458 8 1 0 -2.459370 -0.441009 0.110950 9 6 0 -0.473181 -0.020201 1.501751 10 1 0 -0.505314 -1.087918 1.615202 11 1 0 -1.124692 0.507934 2.175692 12 6 0 0.718146 0.576352 1.108633 13 1 0 0.822024 1.639067 1.240134 14 6 0 1.559718 -0.058331 0.203852 15 1 0 1.647754 -1.128251 0.241458 16 1 0 2.459370 0.441009 -0.110950 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5915477 4.0232962 2.4678457 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 231.6579134133 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: "H:\3rd Year Comp\optfreq_chair_TS_guess_(B).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000397 -0.000111 0.000260 Ang= -0.06 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619318247 A.U. after 9 cycles NFock= 9 Conv=0.24D-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 0.000117873 0.000216781 0.000181953 2 1 0.000076279 0.000042724 0.000076124 3 1 0.000011385 -0.000095637 0.000033501 4 6 0.000238644 -0.000218050 0.000306141 5 1 0.000012471 -0.000019943 0.000013661 6 6 -0.000048413 0.000137579 -0.000006393 7 1 0.000020651 0.000057669 0.000184031 8 1 0.000080495 -0.000010814 0.000093158 9 6 -0.000117873 -0.000216781 -0.000181953 10 1 -0.000076279 -0.000042724 -0.000076124 11 1 -0.000011385 0.000095637 -0.000033501 12 6 -0.000238644 0.000218050 -0.000306141 13 1 -0.000012471 0.000019943 -0.000013661 14 6 0.000048413 -0.000137579 0.000006393 15 1 -0.000020651 -0.000057669 -0.000184031 16 1 -0.000080495 0.000010814 -0.000093158 ------------------------------------------------------------------- Cartesian Forces: Max 0.000306141 RMS 0.000127639 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000377837 RMS 0.000063705 Search for a saddle point. Step number 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06395 0.00528 0.00861 0.01003 0.01236 Eigenvalues --- 0.01388 0.01544 0.01853 0.01931 0.02259 Eigenvalues --- 0.02360 0.02471 0.02926 0.03078 0.03232 Eigenvalues --- 0.04160 0.05420 0.05548 0.05819 0.05977 Eigenvalues --- 0.06187 0.06612 0.07328 0.07691 0.08313 Eigenvalues --- 0.08707 0.08925 0.09592 0.29571 0.33545 Eigenvalues --- 0.36808 0.38778 0.39049 0.39563 0.39673 Eigenvalues --- 0.39834 0.39852 0.40119 0.40297 0.40450 Eigenvalues --- 0.41130 0.48827 Eigenvectors required to have negative eigenvalues: R4 R10 D57 D56 D55 1 -0.49750 0.40972 0.23014 0.18387 0.17756 R11 D5 R17 R6 D48 1 0.16427 0.15808 0.15523 -0.14855 -0.14795 RFO step: Lambda0=2.894667580D-08 Lambda=-1.48616458D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00317303 RMS(Int)= 0.00000480 Iteration 2 RMS(Cart)= 0.00000378 RMS(Int)= 0.00000221 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000221 ClnCor: largest displacement from symmetrization is 8.40D-03 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02996 0.00004 0.00000 0.00000 0.00000 2.02996 R2 2.03318 0.00003 0.00000 0.00027 0.00027 2.03345 R3 2.62507 0.00007 0.00000 0.00055 0.00056 2.62563 R4 3.82445 -0.00038 0.00000 -0.01151 -0.01331 3.81114 R5 2.03306 0.00002 0.00000 0.00005 0.00005 2.03311 R6 2.62508 0.00010 0.00000 0.00109 0.00109 2.62618 R7 5.44685 -0.00024 0.00000 -0.00447 -0.00466 5.44219 R8 2.02993 0.00005 0.00000 0.00011 0.00011 2.03004 R9 2.03338 0.00000 0.00000 0.00012 0.00011 2.03349 R10 3.82445 -0.00023 0.00000 -0.01343 -0.01331 3.81114 R11 4.64950 -0.00008 0.00000 -0.01599 -0.00951 4.63999 R12 4.98007 -0.00007 0.00000 -0.01798 -0.00988 4.97019 R13 2.02996 0.00004 0.00000 0.00003 0.00000 2.02996 R14 2.03318 0.00009 0.00000 -0.00007 0.00027 2.03345 R15 2.62507 0.00008 0.00000 0.00050 0.00056 2.62563 R16 2.03306 0.00002 0.00000 0.00005 0.00005 2.03311 R17 2.62508 0.00011 0.00000 0.00086 0.00109 2.62618 R18 2.02993 0.00005 0.00000 0.00010 0.00011 2.03004 R19 2.03338 -0.00004 0.00000 0.00013 0.00011 2.03349 A1 1.98628 0.00002 0.00000 0.00017 0.00018 1.98646 A2 2.07418 0.00004 0.00000 0.00231 0.00232 2.07649 A3 1.68255 -0.00002 0.00000 -0.00223 -0.00179 1.68075 A4 2.07805 -0.00004 0.00000 -0.00329 -0.00329 2.07477 A5 1.75560 -0.00006 0.00000 0.00157 0.00142 1.75702 A6 1.77753 0.00002 0.00000 0.00210 0.00184 1.77937 A7 2.06283 0.00001 0.00000 0.00007 0.00007 2.06290 A8 2.10328 -0.00003 0.00000 -0.00055 -0.00055 2.10273 A9 1.17949 -0.00004 0.00000 -0.00131 -0.00142 1.17807 A10 2.06284 0.00002 0.00000 0.00026 0.00027 2.06311 A11 2.13788 0.00003 0.00000 0.00296 0.00296 2.14085 A12 1.17898 0.00001 0.00000 -0.00148 -0.00136 1.17761 A13 2.07364 0.00008 0.00000 0.00318 0.00318 2.07682 A14 2.07722 0.00000 0.00000 -0.00084 -0.00084 2.07639 A15 1.77822 -0.00004 0.00000 0.00123 0.00154 1.77976 A16 2.22219 -0.00002 0.00000 0.00303 0.00239 2.22458 A17 1.98661 -0.00003 0.00000 -0.00028 -0.00029 1.98633 A18 1.68319 -0.00003 0.00000 -0.00307 -0.00354 1.67964 A19 1.43674 -0.00009 0.00000 -0.00538 -0.00588 1.43086 A20 1.75617 -0.00002 0.00000 -0.00194 -0.00181 1.75436 A21 1.68255 -0.00001 0.00000 -0.00118 -0.00179 1.68075 A22 1.77753 -0.00002 0.00000 0.00184 0.00184 1.77937 A23 1.98628 0.00006 0.00000 0.00019 0.00018 1.98646 A24 2.07418 0.00005 0.00000 0.00213 0.00232 2.07649 A25 2.07805 -0.00011 0.00000 -0.00142 -0.00329 2.07477 A26 1.20163 -0.00009 0.00000 0.00058 -0.00291 1.19872 A27 1.17949 -0.00001 0.00000 -0.00175 -0.00142 1.17807 A28 2.13788 0.00003 0.00000 0.00229 0.00296 2.14085 A29 1.17898 -0.00002 0.00000 -0.00062 -0.00136 1.17761 A30 2.06283 0.00001 0.00000 0.00020 0.00007 2.06290 A31 2.10328 -0.00002 0.00000 -0.00047 -0.00055 2.10273 A32 2.06284 0.00001 0.00000 0.00000 0.00027 2.06311 A33 1.77822 -0.00002 0.00000 0.00107 0.00154 1.77976 A34 1.68319 -0.00005 0.00000 -0.00395 -0.00354 1.67964 A35 1.75617 -0.00006 0.00000 -0.00025 -0.00181 1.75436 A36 2.07364 0.00008 0.00000 0.00393 0.00318 2.07682 A37 2.07722 0.00002 0.00000 -0.00173 -0.00084 2.07639 A38 1.98661 -0.00002 0.00000 -0.00049 -0.00029 1.98633 D1 2.87081 0.00004 0.00000 -0.00220 -0.00220 2.86861 D2 -0.62477 0.00006 0.00000 -0.00282 -0.00282 -0.62759 D3 -1.38802 0.00006 0.00000 0.00068 0.00063 -1.38738 D4 0.31508 -0.00002 0.00000 -0.00080 -0.00081 0.31427 D5 3.10268 -0.00001 0.00000 -0.00142 -0.00142 3.10126 D6 2.33943 -0.00001 0.00000 0.00208 0.00203 2.34146 D7 -1.59346 0.00005 0.00000 -0.00274 -0.00238 -1.59584 D8 1.19414 0.00006 0.00000 -0.00335 -0.00299 1.19115 D9 0.43090 0.00006 0.00000 0.00014 0.00046 0.43135 D10 1.15793 0.00000 0.00000 0.00393 0.00312 1.16105 D11 -3.00836 0.00006 0.00000 0.00711 0.00575 -3.00261 D12 -0.98780 0.00001 0.00000 0.00551 0.00414 -0.98366 D13 -3.10533 0.00001 0.00000 0.00387 0.00314 -3.10219 D14 -0.98843 0.00007 0.00000 0.00705 0.00577 -0.98267 D15 1.03213 0.00002 0.00000 0.00545 0.00416 1.03629 D16 -0.95915 -0.00004 0.00000 0.00165 0.00077 -0.95838 D17 1.15775 0.00002 0.00000 0.00483 0.00340 1.16114 D18 -3.10488 -0.00003 0.00000 0.00323 0.00179 -3.10309 D19 0.62541 -0.00007 0.00000 0.00100 0.00100 0.62641 D20 -3.10384 0.00002 0.00000 0.00468 0.00468 -3.09916 D21 -1.19450 -0.00003 0.00000 0.00278 0.00315 -1.19135 D22 -1.17490 0.00001 0.00000 0.00371 0.00492 -1.16998 D23 -2.87018 -0.00005 0.00000 0.00035 0.00035 -2.86983 D24 -0.31624 0.00004 0.00000 0.00403 0.00403 -0.31222 D25 1.59309 -0.00001 0.00000 0.00213 0.00250 1.59559 D26 1.61269 0.00002 0.00000 0.00306 0.00427 1.61696 D27 1.38886 -0.00008 0.00000 -0.00242 -0.00247 1.38639 D28 -2.34039 0.00001 0.00000 0.00125 0.00120 -2.33919 D29 -0.43106 -0.00005 0.00000 -0.00065 -0.00033 -0.43138 D30 -0.41146 -0.00001 0.00000 0.00028 0.00145 -0.41001 D31 3.14159 0.00001 0.00000 0.00075 0.00000 3.14159 D32 1.22055 0.00000 0.00000 0.00191 0.00128 1.22183 D33 -0.70023 0.00000 0.00000 0.00271 0.00229 -0.69794 D34 -1.22055 0.00000 0.00000 -0.00047 -0.00128 -1.22183 D35 3.14159 -0.00001 0.00000 0.00069 0.00000 3.14159 D36 1.22081 -0.00001 0.00000 0.00149 0.00102 1.22182 D37 0.70023 0.00002 0.00000 -0.00155 -0.00229 0.69794 D38 -1.22081 0.00002 0.00000 -0.00039 -0.00102 -1.22182 D39 3.14159 0.00001 0.00000 0.00042 0.00000 3.14159 D40 -1.15793 0.00000 0.00000 -0.00211 -0.00312 -1.16105 D41 0.95915 0.00004 0.00000 0.00024 -0.00077 0.95838 D42 3.00836 -0.00007 0.00000 -0.00481 -0.00575 3.00261 D43 -1.15775 -0.00003 0.00000 -0.00246 -0.00340 -1.16114 D44 0.98780 -0.00003 0.00000 -0.00329 -0.00414 0.98366 D45 3.10488 0.00001 0.00000 -0.00094 -0.00179 3.10309 D46 0.82179 0.00005 0.00000 0.00236 0.00245 0.82424 D47 -1.40044 0.00002 0.00000 0.00457 0.00366 -1.39677 D48 2.29901 0.00001 0.00000 0.00228 0.00423 2.30324 D49 -0.43090 -0.00005 0.00000 -0.00086 -0.00046 -0.43135 D50 1.59346 -0.00002 0.00000 0.00105 0.00238 1.59584 D51 -1.19414 -0.00004 0.00000 0.00188 0.00299 -1.19115 D52 1.38802 -0.00006 0.00000 -0.00037 -0.00063 1.38738 D53 -2.87081 -0.00003 0.00000 0.00154 0.00220 -2.86861 D54 0.62477 -0.00005 0.00000 0.00237 0.00282 0.62759 D55 -2.33943 -0.00005 0.00000 0.00134 -0.00203 -2.34146 D56 -0.31508 -0.00001 0.00000 0.00325 0.00081 -0.31427 D57 -3.10268 -0.00004 0.00000 0.00408 0.00142 -3.10126 D58 0.43106 0.00005 0.00000 -0.00014 0.00033 0.43138 D59 -1.38886 0.00010 0.00000 0.00251 0.00247 -1.38639 D60 2.34039 -0.00004 0.00000 -0.00047 -0.00120 2.33919 D61 1.19450 0.00004 0.00000 -0.00333 -0.00315 1.19135 D62 -0.62541 0.00009 0.00000 -0.00067 -0.00100 -0.62641 D63 3.10384 -0.00005 0.00000 -0.00365 -0.00468 3.09916 D64 -1.59309 0.00002 0.00000 -0.00254 -0.00250 -1.59559 D65 2.87018 0.00007 0.00000 0.00012 -0.00035 2.86983 D66 0.31624 -0.00007 0.00000 -0.00286 -0.00403 0.31222 Item Value Threshold Converged? Maximum Force 0.000378 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.013413 0.001800 NO RMS Displacement 0.003190 0.001200 NO Predicted change in Energy=-5.980499D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.475411 0.019081 -1.498725 2 1 0 0.511080 1.086625 -1.612759 3 1 0 1.124725 -0.511842 -2.172827 4 6 0 -0.717335 -0.576536 -1.107460 5 1 0 -0.822813 -1.638865 -1.241033 6 6 0 -1.558061 0.058216 -0.201055 7 1 0 -1.646760 1.128283 -0.234360 8 1 0 -2.456463 -0.442490 0.115350 9 6 0 -0.475411 -0.019081 1.498725 10 1 0 -0.511080 -1.086625 1.612759 11 1 0 -1.124725 0.511842 2.172827 12 6 0 0.717335 0.576536 1.107460 13 1 0 0.822813 1.638865 1.241033 14 6 0 1.558061 -0.058216 0.201055 15 1 0 1.646760 -1.128283 0.234360 16 1 0 2.456463 0.442490 -0.115350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074210 0.000000 3 H 1.076058 1.801481 0.000000 4 C 1.389421 2.128482 2.128938 0.000000 5 H 2.121456 3.057081 2.435432 1.075876 0.000000 6 C 2.412569 2.707744 3.377897 1.389712 2.121845 7 H 2.707870 2.560858 3.758829 2.128978 3.057677 8 H 3.378486 3.759104 4.250349 2.130211 2.437191 9 C 3.144874 3.446315 4.035287 2.676095 3.201666 10 H 3.446315 4.021416 4.163759 2.775305 2.923401 11 H 4.035287 4.163759 4.999266 3.480059 4.046125 12 C 2.676095 2.775305 3.480059 2.879882 3.577077 13 H 3.201666 2.923401 4.046125 3.577077 4.428572 14 C 2.016770 2.386787 2.455376 2.675499 3.201036 15 H 2.385809 3.099586 2.539107 2.773779 2.921689 16 H 2.453074 2.538043 2.630111 3.477886 4.043866 6 7 8 9 10 6 C 0.000000 7 H 1.074253 0.000000 8 H 1.076078 1.801456 0.000000 9 C 2.016770 2.385809 2.453074 0.000000 10 H 2.386787 3.099586 2.538043 1.074210 0.000000 11 H 2.455376 2.539107 2.630111 1.076058 1.801481 12 C 2.675499 2.773779 3.477886 1.389421 2.128482 13 H 3.201036 2.921689 4.043866 2.121456 3.057081 14 C 3.144116 3.445032 4.033784 2.412569 2.707744 15 H 3.445032 4.019834 4.161841 2.707870 2.560858 16 H 4.033784 4.161841 4.997325 3.378486 3.759104 11 12 13 14 15 11 H 0.000000 12 C 2.128938 0.000000 13 H 2.435432 1.075876 0.000000 14 C 3.377897 1.389712 2.121845 0.000000 15 H 3.758829 2.128978 3.057677 1.074253 0.000000 16 H 4.250349 2.130211 2.437191 1.076078 1.801456 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 0.475411 0.019081 -1.498725 2 1 0 0.511080 1.086625 -1.612759 3 1 0 1.124725 -0.511842 -2.172827 4 6 0 -0.717335 -0.576536 -1.107460 5 1 0 -0.822813 -1.638865 -1.241033 6 6 0 -1.558061 0.058216 -0.201055 7 1 0 -1.646760 1.128283 -0.234360 8 1 0 -2.456463 -0.442490 0.115350 9 6 0 -0.475411 -0.019081 1.498725 10 1 0 -0.511080 -1.086625 1.612759 11 1 0 -1.124725 0.511842 2.172827 12 6 0 0.717335 0.576536 1.107460 13 1 0 0.822813 1.638865 1.241033 14 6 0 1.558061 -0.058216 0.201055 15 1 0 1.646760 -1.128283 0.234360 16 1 0 2.456463 0.442490 -0.115350 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5914271 4.0395465 2.4729656 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 231.8164479302 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= 7.96D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "H:\3rd Year Comp\optfreq_chair_TS_guess_(B).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000207 -0.000017 0.000111 Ang= 0.03 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619311629 A.U. after 8 cycles NFock= 8 Conv=0.89D-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 -0.000084075 0.000066890 -0.000307982 2 1 -0.000255372 -0.000026934 -0.000176576 3 1 0.000131117 0.000132545 0.000007686 4 6 -0.000189041 0.000525496 0.000341335 5 1 0.000024073 0.000038316 0.000085407 6 6 -0.000088469 0.000008532 0.000031493 7 1 -0.000083236 -0.000079144 -0.000421333 8 1 -0.000064578 0.000090713 -0.000146825 9 6 0.000084075 -0.000066890 0.000307982 10 1 0.000255372 0.000026934 0.000176576 11 1 -0.000131117 -0.000132545 -0.000007686 12 6 0.000189041 -0.000525496 -0.000341335 13 1 -0.000024073 -0.000038316 -0.000085407 14 6 0.000088469 -0.000008532 -0.000031493 15 1 0.000083236 0.000079144 0.000421333 16 1 0.000064578 -0.000090713 0.000146825 ------------------------------------------------------------------- Cartesian Forces: Max 0.000525496 RMS 0.000194682 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000445752 RMS 0.000112035 Search for a saddle point. Step number 10 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06398 0.00186 0.00751 0.01009 0.01232 Eigenvalues --- 0.01414 0.01547 0.01827 0.01915 0.02255 Eigenvalues --- 0.02361 0.02492 0.02932 0.03103 0.03760 Eigenvalues --- 0.05248 0.05463 0.05545 0.05833 0.05977 Eigenvalues --- 0.06181 0.06654 0.07327 0.07668 0.08261 Eigenvalues --- 0.08515 0.09049 0.09831 0.29563 0.33552 Eigenvalues --- 0.36806 0.38778 0.39051 0.39574 0.39673 Eigenvalues --- 0.39839 0.39857 0.40134 0.40319 0.40450 Eigenvalues --- 0.41171 0.48848 Eigenvectors required to have negative eigenvalues: R4 R10 D57 D56 D55 1 -0.49452 0.41313 0.22911 0.18333 0.17723 R11 D5 R17 D48 R6 1 0.16740 0.15843 0.15546 -0.14875 -0.14847 RFO step: Lambda0=2.977212763D-08 Lambda=-2.22136062D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00217770 RMS(Int)= 0.00000369 Iteration 2 RMS(Cart)= 0.00000307 RMS(Int)= 0.00000195 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000195 ClnCor: largest displacement from symmetrization is 3.37D-03 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02996 -0.00002 0.00000 0.00010 0.00010 2.03006 R2 2.03345 0.00001 0.00000 -0.00003 -0.00003 2.03342 R3 2.62563 0.00011 0.00000 0.00004 0.00004 2.62566 R4 3.81114 0.00045 0.00000 0.00374 0.00301 3.81416 R5 2.03311 -0.00005 0.00000 0.00000 0.00000 2.03311 R6 2.62618 -0.00026 0.00000 -0.00098 -0.00098 2.62520 R7 5.44219 -0.00014 0.00000 -0.00381 -0.00388 5.43831 R8 2.03004 -0.00006 0.00000 0.00001 0.00001 2.03005 R9 2.03349 -0.00004 0.00000 -0.00015 -0.00015 2.03334 R10 3.81114 0.00029 0.00000 0.00315 0.00301 3.81416 R11 4.63999 0.00003 0.00000 -0.00178 0.00090 4.64089 R12 4.97019 0.00005 0.00000 0.00119 0.00395 4.97414 R13 2.02996 -0.00002 0.00000 0.00013 0.00010 2.03006 R14 2.03345 0.00004 0.00000 -0.00008 -0.00003 2.03342 R15 2.62563 0.00006 0.00000 -0.00018 0.00004 2.62566 R16 2.03311 -0.00005 0.00000 -0.00002 0.00000 2.03311 R17 2.62618 -0.00025 0.00000 -0.00087 -0.00098 2.62520 R18 2.03004 -0.00006 0.00000 -0.00001 0.00001 2.03005 R19 2.03349 -0.00003 0.00000 -0.00011 -0.00015 2.03334 A1 1.98646 -0.00003 0.00000 -0.00050 -0.00050 1.98596 A2 2.07649 -0.00015 0.00000 -0.00158 -0.00158 2.07492 A3 1.68075 0.00019 0.00000 0.00464 0.00442 1.68518 A4 2.07477 0.00014 0.00000 0.00061 0.00061 2.07538 A5 1.75702 -0.00007 0.00000 -0.00121 -0.00109 1.75593 A6 1.77937 -0.00005 0.00000 -0.00073 -0.00064 1.77873 A7 2.06290 -0.00003 0.00000 -0.00103 -0.00103 2.06187 A8 2.10273 0.00014 0.00000 0.00217 0.00217 2.10490 A9 1.17807 0.00002 0.00000 0.00087 0.00093 1.17899 A10 2.06311 -0.00010 0.00000 -0.00132 -0.00132 2.06179 A11 2.14085 -0.00012 0.00000 -0.00267 -0.00271 2.13814 A12 1.17761 0.00017 0.00000 0.00191 0.00188 1.17949 A13 2.07682 -0.00015 0.00000 -0.00174 -0.00174 2.07508 A14 2.07639 0.00004 0.00000 -0.00053 -0.00053 2.07586 A15 1.77976 -0.00010 0.00000 -0.00150 -0.00151 1.77825 A16 2.22458 -0.00008 0.00000 -0.00111 -0.00154 2.22304 A17 1.98633 0.00003 0.00000 -0.00015 -0.00016 1.98617 A18 1.67964 0.00020 0.00000 0.00498 0.00514 1.68479 A19 1.43086 0.00024 0.00000 0.00417 0.00448 1.43534 A20 1.75436 0.00007 0.00000 0.00106 0.00092 1.75528 A21 1.68075 0.00015 0.00000 0.00439 0.00442 1.68518 A22 1.77937 0.00000 0.00000 -0.00054 -0.00064 1.77873 A23 1.98646 -0.00006 0.00000 -0.00061 -0.00050 1.98596 A24 2.07649 -0.00015 0.00000 -0.00147 -0.00158 2.07492 A25 2.07477 0.00021 0.00000 0.00150 0.00061 2.07538 A26 1.19872 0.00015 0.00000 0.00168 0.00026 1.19898 A27 1.17807 0.00000 0.00000 0.00096 0.00093 1.17899 A28 2.14085 -0.00013 0.00000 -0.00356 -0.00271 2.13814 A29 1.17761 0.00020 0.00000 0.00202 0.00188 1.17949 A30 2.06290 -0.00003 0.00000 -0.00095 -0.00103 2.06187 A31 2.10273 0.00013 0.00000 0.00206 0.00217 2.10490 A32 2.06311 -0.00008 0.00000 -0.00146 -0.00132 2.06179 A33 1.77976 -0.00014 0.00000 -0.00192 -0.00151 1.77825 A34 1.67964 0.00027 0.00000 0.00600 0.00514 1.68479 A35 1.75436 0.00011 0.00000 0.00139 0.00092 1.75528 A36 2.07682 -0.00015 0.00000 -0.00189 -0.00174 2.07508 A37 2.07639 0.00002 0.00000 -0.00097 -0.00053 2.07586 A38 1.98633 0.00000 0.00000 -0.00002 -0.00016 1.98617 D1 2.86861 -0.00007 0.00000 -0.00215 -0.00215 2.86646 D2 -0.62759 -0.00005 0.00000 -0.00299 -0.00299 -0.63058 D3 -1.38738 -0.00019 0.00000 -0.00468 -0.00470 -1.39208 D4 0.31427 0.00002 0.00000 0.00069 0.00069 0.31496 D5 3.10126 0.00004 0.00000 -0.00016 -0.00016 3.10110 D6 2.34146 -0.00010 0.00000 -0.00184 -0.00186 2.33960 D7 -1.59584 0.00008 0.00000 0.00239 0.00219 -1.59365 D8 1.19115 0.00010 0.00000 0.00155 0.00134 1.19249 D9 0.43135 -0.00005 0.00000 -0.00014 -0.00036 0.43099 D10 1.16105 -0.00003 0.00000 0.00064 0.00108 1.16213 D11 -3.00261 -0.00014 0.00000 0.00004 0.00048 -3.00213 D12 -0.98366 -0.00005 0.00000 0.00186 0.00185 -0.98181 D13 -3.10219 -0.00003 0.00000 0.00108 0.00149 -3.10070 D14 -0.98267 -0.00014 0.00000 0.00048 0.00089 -0.98178 D15 1.03629 -0.00004 0.00000 0.00230 0.00226 1.03855 D16 -0.95838 0.00008 0.00000 0.00103 0.00151 -0.95687 D17 1.16114 -0.00003 0.00000 0.00043 0.00091 1.16205 D18 -3.10309 0.00006 0.00000 0.00225 0.00228 -3.10081 D19 0.62641 0.00007 0.00000 0.00372 0.00371 0.63013 D20 -3.09916 -0.00009 0.00000 -0.00078 -0.00078 -3.09994 D21 -1.19135 -0.00005 0.00000 -0.00070 -0.00088 -1.19224 D22 -1.16998 -0.00008 0.00000 0.00003 -0.00010 -1.17008 D23 -2.86983 0.00011 0.00000 0.00293 0.00293 -2.86690 D24 -0.31222 -0.00005 0.00000 -0.00157 -0.00157 -0.31378 D25 1.59559 -0.00001 0.00000 -0.00148 -0.00167 1.59392 D26 1.61696 -0.00004 0.00000 -0.00076 -0.00089 1.61608 D27 1.38639 0.00016 0.00000 0.00499 0.00504 1.39143 D28 -2.33919 0.00000 0.00000 0.00049 0.00055 -2.33864 D29 -0.43138 0.00004 0.00000 0.00058 0.00045 -0.43093 D30 -0.41001 0.00001 0.00000 0.00130 0.00123 -0.40878 D31 3.14159 -0.00001 0.00000 -0.00012 0.00000 3.14159 D32 1.22183 0.00000 0.00000 -0.00022 0.00019 1.22202 D33 -0.69794 -0.00003 0.00000 -0.00028 0.00022 -0.69772 D34 -1.22183 -0.00001 0.00000 -0.00035 -0.00019 -1.22202 D35 3.14159 0.00001 0.00000 -0.00045 0.00000 3.14159 D36 1.22182 -0.00002 0.00000 -0.00050 0.00003 1.22186 D37 0.69794 -0.00001 0.00000 -0.00037 -0.00022 0.69772 D38 -1.22182 0.00000 0.00000 -0.00047 -0.00003 -1.22186 D39 -3.14159 -0.00003 0.00000 -0.00052 0.00000 3.14159 D40 -1.16105 0.00001 0.00000 -0.00141 -0.00108 -1.16213 D41 0.95838 -0.00010 0.00000 -0.00172 -0.00151 0.95687 D42 3.00261 0.00014 0.00000 -0.00076 -0.00048 3.00213 D43 -1.16114 0.00003 0.00000 -0.00107 -0.00091 -1.16205 D44 0.98366 0.00004 0.00000 -0.00212 -0.00185 0.98181 D45 3.10309 -0.00007 0.00000 -0.00243 -0.00228 3.10081 D46 0.82424 -0.00003 0.00000 0.00217 0.00193 0.82616 D47 -1.39677 -0.00014 0.00000 -0.00340 -0.00424 -1.40101 D48 2.30324 -0.00009 0.00000 -0.00187 -0.00117 2.30207 D49 -0.43135 0.00006 0.00000 0.00044 0.00036 -0.43099 D50 1.59584 -0.00009 0.00000 -0.00309 -0.00219 1.59365 D51 -1.19115 -0.00012 0.00000 -0.00168 -0.00134 -1.19249 D52 1.38738 0.00018 0.00000 0.00483 0.00470 1.39208 D53 -2.86861 0.00003 0.00000 0.00130 0.00215 -2.86646 D54 0.62759 0.00001 0.00000 0.00271 0.00299 0.63058 D55 -2.34146 0.00016 0.00000 0.00356 0.00186 -2.33960 D56 -0.31427 0.00002 0.00000 0.00003 -0.00069 -0.31496 D57 -3.10126 -0.00001 0.00000 0.00144 0.00016 -3.10110 D58 0.43138 -0.00003 0.00000 -0.00032 -0.00045 0.43093 D59 -1.38639 -0.00021 0.00000 -0.00562 -0.00504 -1.39143 D60 2.33919 0.00002 0.00000 -0.00030 -0.00055 2.33864 D61 1.19135 0.00007 0.00000 0.00139 0.00088 1.19224 D62 -0.62641 -0.00011 0.00000 -0.00391 -0.00371 -0.63013 D63 3.09916 0.00012 0.00000 0.00141 0.00078 3.09994 D64 -1.59559 0.00003 0.00000 0.00270 0.00167 -1.59392 D65 2.86983 -0.00015 0.00000 -0.00260 -0.00293 2.86690 D66 0.31222 0.00008 0.00000 0.00272 0.00157 0.31378 Item Value Threshold Converged? Maximum Force 0.000446 0.000450 YES RMS Force 0.000112 0.000300 YES Maximum Displacement 0.007197 0.001800 NO RMS Displacement 0.002036 0.001200 NO Predicted change in Energy=-1.077565D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.474927 0.020557 -1.499389 2 1 0 0.508827 1.087888 -1.616412 3 1 0 1.123978 -0.510785 -2.173386 4 6 0 -0.717982 -0.574042 -1.107001 5 1 0 -0.822899 -1.636563 -1.239498 6 6 0 -1.559369 0.059307 -0.201024 7 1 0 -1.650569 1.129058 -0.237656 8 1 0 -2.457562 -0.442508 0.113949 9 6 0 -0.474927 -0.020557 1.499389 10 1 0 -0.508827 -1.087888 1.616412 11 1 0 -1.123978 0.510785 2.173386 12 6 0 0.717982 0.574042 1.107001 13 1 0 0.822899 1.636563 1.239498 14 6 0 1.559369 -0.059307 0.201024 15 1 0 1.650569 -1.129058 0.237656 16 1 0 2.457562 0.442508 -0.113949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074263 0.000000 3 H 1.076041 1.801218 0.000000 4 C 1.389441 2.127574 2.129318 0.000000 5 H 2.120835 3.055846 2.435129 1.075878 0.000000 6 C 2.413631 2.709011 3.378694 1.389193 2.120563 7 H 2.708962 2.562353 3.759554 2.127447 3.055713 8 H 3.378872 3.759751 4.250175 2.129357 2.435099 9 C 3.145883 3.450310 4.035604 2.675573 3.199072 10 H 3.450310 4.027503 4.166734 2.779346 2.925048 11 H 4.035604 4.166734 4.999134 3.478882 4.043455 12 C 2.675573 2.779346 3.478882 2.877828 3.573114 13 H 3.199072 2.925048 4.043455 3.573114 4.423508 14 C 2.018365 2.392231 2.455855 2.676231 3.199694 15 H 2.391877 3.107410 2.544147 2.779600 2.925335 16 H 2.455266 2.543910 2.632204 3.479023 4.043615 6 7 8 9 10 6 C 0.000000 7 H 1.074257 0.000000 8 H 1.076000 1.801301 0.000000 9 C 2.018365 2.391877 2.455266 0.000000 10 H 2.392231 3.107410 2.543910 1.074263 0.000000 11 H 2.455855 2.544147 2.632204 1.076041 1.801218 12 C 2.676231 2.779600 3.479023 1.389441 2.127574 13 H 3.199694 2.925335 4.043615 2.120835 3.055846 14 C 3.146783 3.450848 4.036107 2.413631 2.709011 15 H 3.450848 4.027719 4.166940 2.708962 2.562353 16 H 4.036107 4.166940 4.999363 3.378872 3.759751 11 12 13 14 15 11 H 0.000000 12 C 2.129318 0.000000 13 H 2.435129 1.075878 0.000000 14 C 3.378694 1.389193 2.120563 0.000000 15 H 3.759554 2.127447 3.055713 1.074257 0.000000 16 H 4.250175 2.129357 2.435099 1.076000 1.801301 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 0.474927 0.020557 -1.499389 2 1 0 0.508827 1.087888 -1.616412 3 1 0 1.123978 -0.510785 -2.173386 4 6 0 -0.717982 -0.574042 -1.107001 5 1 0 -0.822899 -1.636563 -1.239498 6 6 0 -1.559369 0.059307 -0.201024 7 1 0 -1.650569 1.129058 -0.237656 8 1 0 -2.457562 -0.442508 0.113949 9 6 0 -0.474927 -0.020557 1.499389 10 1 0 -0.508827 -1.087888 1.616412 11 1 0 -1.123978 0.510785 2.173386 12 6 0 0.717982 0.574042 1.107001 13 1 0 0.822899 1.636563 1.239498 14 6 0 1.559369 -0.059307 0.201024 15 1 0 1.650569 -1.129058 0.237656 16 1 0 2.457562 0.442508 -0.113949 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5883254 4.0381377 2.4716974 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 231.7759442137 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= 7.96D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "H:\3rd Year Comp\optfreq_chair_TS_guess_(B).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000375 -0.000131 0.000168 Ang= -0.05 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) = -231.619317997 A.U. after 8 cycles NFock= 8 Conv=0.73D-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 -0.000273679 -0.000000514 -0.000236841 2 1 0.000067543 0.000040049 0.000186754 3 1 0.000047857 0.000050663 0.000000175 4 6 0.000116725 -0.000403196 -0.000096660 5 1 0.000055113 -0.000033767 0.000060471 6 6 -0.000077904 0.000123920 -0.000077935 7 1 0.000111728 0.000034326 0.000113313 8 1 -0.000058696 0.000045063 -0.000018380 9 6 0.000273679 0.000000514 0.000236841 10 1 -0.000067543 -0.000040049 -0.000186754 11 1 -0.000047857 -0.000050663 -0.000000175 12 6 -0.000116725 0.000403196 0.000096660 13 1 -0.000055113 0.000033767 -0.000060471 14 6 0.000077904 -0.000123920 0.000077935 15 1 -0.000111728 -0.000034326 -0.000113313 16 1 0.000058696 -0.000045063 0.000018380 ------------------------------------------------------------------- Cartesian Forces: Max 0.000403196 RMS 0.000133865 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000123368 RMS 0.000044232 Search for a saddle point. Step number 11 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06397 0.00745 0.00999 0.01069 0.01223 Eigenvalues --- 0.01423 0.01546 0.01838 0.01926 0.02358 Eigenvalues --- 0.02390 0.02484 0.02946 0.03109 0.03739 Eigenvalues --- 0.05348 0.05541 0.05663 0.05894 0.06010 Eigenvalues --- 0.06181 0.06751 0.07330 0.07658 0.08218 Eigenvalues --- 0.08447 0.09162 0.10467 0.29589 0.33581 Eigenvalues --- 0.36807 0.38779 0.39056 0.39610 0.39673 Eigenvalues --- 0.39841 0.39872 0.40157 0.40391 0.40451 Eigenvalues --- 0.41220 0.48858 Eigenvectors required to have negative eigenvalues: R4 R10 D57 D56 D55 1 0.49574 -0.41193 -0.22951 -0.18299 -0.17719 R11 D5 R17 R6 D48 1 -0.16652 -0.15805 -0.15528 0.14859 0.14805 RFO step: Lambda0=7.683541303D-12 Lambda=-8.62916636D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00144277 RMS(Int)= 0.00000285 Iteration 2 RMS(Cart)= 0.00000240 RMS(Int)= 0.00000153 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000153 ClnCor: largest displacement from symmetrization is 1.79D-03 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03006 0.00002 0.00000 -0.00008 -0.00008 2.02998 R2 2.03342 0.00000 0.00000 -0.00012 -0.00012 2.03330 R3 2.62566 -0.00008 0.00000 -0.00035 -0.00034 2.62532 R4 3.81416 -0.00001 0.00000 0.00557 0.00508 3.81924 R5 2.03311 0.00002 0.00000 -0.00006 -0.00006 2.03306 R6 2.62520 0.00012 0.00000 0.00002 0.00002 2.62522 R7 5.43831 0.00012 0.00000 0.00326 0.00327 5.44158 R8 2.03005 0.00002 0.00000 -0.00006 -0.00006 2.02999 R9 2.03334 0.00001 0.00000 -0.00002 -0.00002 2.03332 R10 3.81416 0.00002 0.00000 0.00510 0.00508 3.81924 R11 4.64089 0.00000 0.00000 0.00202 0.00355 4.64445 R12 4.97414 -0.00001 0.00000 -0.00158 0.00012 4.97426 R13 2.03006 0.00002 0.00000 -0.00008 -0.00008 2.02998 R14 2.03342 0.00000 0.00000 -0.00013 -0.00012 2.03330 R15 2.62566 -0.00009 0.00000 -0.00040 -0.00034 2.62532 R16 2.03311 0.00002 0.00000 -0.00006 -0.00006 2.03306 R17 2.62520 0.00012 0.00000 -0.00003 0.00002 2.62522 R18 2.03005 0.00002 0.00000 -0.00007 -0.00006 2.02999 R19 2.03334 0.00002 0.00000 -0.00004 -0.00002 2.03332 A1 1.98596 0.00000 0.00000 0.00071 0.00071 1.98667 A2 2.07492 0.00005 0.00000 0.00000 0.00000 2.07491 A3 1.68518 -0.00008 0.00000 -0.00238 -0.00237 1.68281 A4 2.07538 0.00000 0.00000 0.00150 0.00150 2.07688 A5 1.75593 -0.00002 0.00000 -0.00060 -0.00059 1.75534 A6 1.77873 0.00000 0.00000 -0.00100 -0.00103 1.77770 A7 2.06187 0.00002 0.00000 0.00086 0.00087 2.06274 A8 2.10490 -0.00006 0.00000 -0.00142 -0.00142 2.10348 A9 1.17899 0.00000 0.00000 0.00024 0.00024 1.17923 A10 2.06179 0.00004 0.00000 0.00095 0.00095 2.06274 A11 2.13814 0.00003 0.00000 -0.00002 -0.00002 2.13812 A12 1.17949 -0.00006 0.00000 -0.00028 -0.00028 1.17921 A13 2.07508 0.00004 0.00000 -0.00005 -0.00005 2.07503 A14 2.07586 -0.00002 0.00000 0.00125 0.00124 2.07710 A15 1.77825 0.00001 0.00000 -0.00053 -0.00048 1.77777 A16 2.22304 0.00001 0.00000 -0.00056 -0.00075 2.22228 A17 1.98617 0.00000 0.00000 0.00048 0.00048 1.98665 A18 1.68479 -0.00006 0.00000 -0.00226 -0.00231 1.68248 A19 1.43534 -0.00004 0.00000 -0.00054 -0.00049 1.43485 A20 1.75528 0.00002 0.00000 -0.00027 -0.00028 1.75499 A21 1.68518 -0.00006 0.00000 -0.00233 -0.00237 1.68281 A22 1.77873 0.00000 0.00000 -0.00103 -0.00103 1.77770 A23 1.98596 -0.00001 0.00000 0.00075 0.00071 1.98667 A24 2.07492 0.00004 0.00000 0.00011 0.00000 2.07491 A25 2.07538 0.00001 0.00000 0.00184 0.00150 2.07688 A26 1.19898 0.00003 0.00000 0.00275 0.00197 1.20095 A27 1.17899 0.00001 0.00000 0.00021 0.00024 1.17923 A28 2.13814 0.00002 0.00000 -0.00033 -0.00002 2.13812 A29 1.17949 -0.00006 0.00000 -0.00009 -0.00028 1.17921 A30 2.06187 0.00002 0.00000 0.00087 0.00087 2.06274 A31 2.10490 -0.00007 0.00000 -0.00138 -0.00142 2.10348 A32 2.06179 0.00005 0.00000 0.00088 0.00095 2.06274 A33 1.77825 0.00001 0.00000 -0.00069 -0.00048 1.77777 A34 1.68479 -0.00007 0.00000 -0.00208 -0.00231 1.68248 A35 1.75528 0.00001 0.00000 -0.00003 -0.00028 1.75499 A36 2.07508 0.00006 0.00000 -0.00009 -0.00005 2.07503 A37 2.07586 -0.00003 0.00000 0.00113 0.00124 2.07710 A38 1.98617 0.00000 0.00000 0.00050 0.00048 1.98665 D1 2.86646 0.00008 0.00000 0.00401 0.00401 2.87047 D2 -0.63058 0.00009 0.00000 0.00548 0.00548 -0.62511 D3 -1.39208 0.00011 0.00000 0.00391 0.00391 -1.38817 D4 0.31496 -0.00002 0.00000 -0.00024 -0.00024 0.31472 D5 3.10110 -0.00001 0.00000 0.00123 0.00123 3.10233 D6 2.33960 0.00001 0.00000 -0.00034 -0.00034 2.33926 D7 -1.59365 0.00000 0.00000 0.00053 0.00053 -1.59312 D8 1.19249 0.00001 0.00000 0.00199 0.00200 1.19449 D9 0.43099 0.00003 0.00000 0.00043 0.00043 0.43142 D10 1.16213 -0.00004 0.00000 -0.00315 -0.00320 1.15894 D11 -3.00213 0.00000 0.00000 -0.00409 -0.00410 -3.00623 D12 -0.98181 -0.00002 0.00000 -0.00412 -0.00427 -0.98607 D13 -3.10070 -0.00007 0.00000 -0.00317 -0.00321 -3.10391 D14 -0.98178 -0.00003 0.00000 -0.00411 -0.00411 -0.98589 D15 1.03855 -0.00004 0.00000 -0.00414 -0.00428 1.03427 D16 -0.95687 -0.00007 0.00000 -0.00213 -0.00217 -0.95904 D17 1.16205 -0.00003 0.00000 -0.00307 -0.00308 1.15898 D18 -3.10081 -0.00005 0.00000 -0.00310 -0.00324 -3.10405 D19 0.63013 -0.00007 0.00000 -0.00537 -0.00537 0.62476 D20 -3.09994 -0.00003 0.00000 -0.00215 -0.00215 -3.10209 D21 -1.19224 -0.00001 0.00000 -0.00231 -0.00229 -1.19452 D22 -1.17008 -0.00005 0.00000 -0.00413 -0.00405 -1.17413 D23 -2.86690 -0.00006 0.00000 -0.00392 -0.00392 -2.87082 D24 -0.31378 -0.00002 0.00000 -0.00070 -0.00070 -0.31448 D25 1.59392 0.00000 0.00000 -0.00086 -0.00084 1.59308 D26 1.61608 -0.00004 0.00000 -0.00268 -0.00261 1.61347 D27 1.39143 -0.00006 0.00000 -0.00360 -0.00360 1.38783 D28 -2.33864 -0.00002 0.00000 -0.00038 -0.00038 -2.33901 D29 -0.43093 -0.00001 0.00000 -0.00054 -0.00052 -0.43145 D30 -0.40878 -0.00004 0.00000 -0.00236 -0.00228 -0.41106 D31 3.14159 0.00000 0.00000 0.00008 0.00000 3.14159 D32 1.22202 -0.00002 0.00000 -0.00115 -0.00117 1.22085 D33 -0.69772 -0.00004 0.00000 -0.00223 -0.00218 -0.69990 D34 -1.22202 0.00002 0.00000 0.00125 0.00117 -1.22085 D35 3.14159 0.00000 0.00000 0.00002 0.00000 3.14159 D36 1.22186 -0.00002 0.00000 -0.00105 -0.00101 1.22085 D37 0.69772 0.00004 0.00000 0.00226 0.00218 0.69990 D38 -1.22186 0.00001 0.00000 0.00103 0.00101 -1.22085 D39 3.14159 0.00000 0.00000 -0.00005 0.00000 3.14159 D40 -1.16213 0.00004 0.00000 0.00316 0.00320 -1.15894 D41 0.95687 0.00006 0.00000 0.00227 0.00217 0.95904 D42 3.00213 0.00002 0.00000 0.00406 0.00410 3.00623 D43 -1.16205 0.00004 0.00000 0.00317 0.00308 -1.15898 D44 0.98181 0.00003 0.00000 0.00422 0.00427 0.98607 D45 3.10081 0.00005 0.00000 0.00333 0.00324 3.10405 D46 0.82616 -0.00004 0.00000 -0.00252 -0.00269 0.82347 D47 -1.40101 0.00007 0.00000 0.00185 0.00145 -1.39956 D48 2.30207 -0.00002 0.00000 -0.00283 -0.00235 2.29972 D49 -0.43099 -0.00003 0.00000 -0.00047 -0.00043 -0.43142 D50 1.59365 0.00000 0.00000 -0.00094 -0.00053 1.59312 D51 -1.19249 -0.00001 0.00000 -0.00228 -0.00200 -1.19449 D52 1.39208 -0.00009 0.00000 -0.00386 -0.00391 1.38817 D53 -2.86646 -0.00007 0.00000 -0.00433 -0.00401 -2.87047 D54 0.63058 -0.00008 0.00000 -0.00567 -0.00548 0.62511 D55 -2.33960 -0.00002 0.00000 0.00129 0.00034 -2.33926 D56 -0.31496 0.00001 0.00000 0.00082 0.00024 -0.31472 D57 -3.10110 0.00000 0.00000 -0.00052 -0.00123 -3.10233 D58 0.43093 0.00001 0.00000 0.00047 0.00052 0.43145 D59 -1.39143 0.00006 0.00000 0.00343 0.00360 -1.38783 D60 2.33864 0.00002 0.00000 0.00045 0.00038 2.33901 D61 1.19224 0.00002 0.00000 0.00240 0.00229 1.19452 D62 -0.63013 0.00008 0.00000 0.00535 0.00537 -0.62476 D63 3.09994 0.00003 0.00000 0.00238 0.00215 3.10209 D64 -1.59392 0.00002 0.00000 0.00105 0.00084 -1.59308 D65 2.86690 0.00007 0.00000 0.00401 0.00392 2.87082 D66 0.31378 0.00003 0.00000 0.00103 0.00070 0.31448 Item Value Threshold Converged? Maximum Force 0.000123 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.005647 0.001800 NO RMS Displacement 0.001440 0.001200 NO Predicted change in Energy=-4.232883D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.473564 0.020368 -1.500541 2 1 0 0.506872 1.088013 -1.614435 3 1 0 1.124066 -0.509174 -2.174456 4 6 0 -0.718093 -0.575684 -1.107202 5 1 0 -0.822427 -1.638344 -1.238799 6 6 0 -1.559403 0.059169 -0.202189 7 1 0 -1.647581 1.129165 -0.238080 8 1 0 -2.458317 -0.440693 0.113786 9 6 0 -0.473564 -0.020368 1.500541 10 1 0 -0.506872 -1.088013 1.614435 11 1 0 -1.124066 0.509174 2.174456 12 6 0 0.718093 0.575684 1.107202 13 1 0 0.822427 1.638344 1.238799 14 6 0 1.559403 -0.059169 0.202189 15 1 0 1.647581 -1.129165 0.238080 16 1 0 2.458317 0.440693 -0.113786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074219 0.000000 3 H 1.075979 1.801544 0.000000 4 C 1.389259 2.127372 2.130024 0.000000 5 H 2.121185 3.056332 2.437071 1.075848 0.000000 6 C 2.412504 2.706003 3.378440 1.389205 2.121142 7 H 2.706010 2.556895 3.757091 2.127400 3.056374 8 H 3.378543 3.757132 4.251377 2.130121 2.437209 9 C 3.147253 3.448599 4.036948 2.677404 3.200552 10 H 3.448599 4.023477 4.165418 2.777481 2.922906 11 H 4.036948 4.165418 5.000416 3.480087 4.043900 12 C 2.677404 2.777481 3.480087 2.879559 3.574750 13 H 3.200552 2.922906 4.043900 3.574750 4.425011 14 C 2.021055 2.392482 2.457736 2.677365 3.200524 15 H 2.392185 3.106269 2.545346 2.777146 2.922563 16 H 2.457439 2.545409 2.632267 3.479867 4.043678 6 7 8 9 10 6 C 0.000000 7 H 1.074223 0.000000 8 H 1.075987 1.801544 0.000000 9 C 2.021055 2.392185 2.457439 0.000000 10 H 2.392482 3.106269 2.545409 1.074219 0.000000 11 H 2.457736 2.545346 2.632267 1.075979 1.801544 12 C 2.677365 2.777146 3.479867 1.389259 2.127372 13 H 3.200524 2.922563 4.043678 2.121185 3.056332 14 C 3.147139 3.448293 4.036763 2.412504 2.706003 15 H 3.448293 4.023043 4.165074 2.706010 2.556895 16 H 4.036763 4.165074 5.000192 3.378543 3.757132 11 12 13 14 15 11 H 0.000000 12 C 2.130024 0.000000 13 H 2.437071 1.075848 0.000000 14 C 3.378440 1.389205 2.121142 0.000000 15 H 3.757091 2.127400 3.056374 1.074223 0.000000 16 H 4.251377 2.130121 2.437209 1.075987 1.801544 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 0.473564 0.020368 -1.500541 2 1 0 0.506872 1.088013 -1.614435 3 1 0 1.124066 -0.509174 -2.174456 4 6 0 -0.718093 -0.575684 -1.107202 5 1 0 -0.822427 -1.638344 -1.238799 6 6 0 -1.559403 0.059169 -0.202189 7 1 0 -1.647581 1.129165 -0.238080 8 1 0 -2.458317 -0.440693 0.113786 9 6 0 -0.473564 -0.020368 1.500541 10 1 0 -0.506872 -1.088013 1.614435 11 1 0 -1.124066 0.509174 2.174456 12 6 0 0.718093 0.575684 1.107202 13 1 0 0.822427 1.638344 1.238799 14 6 0 1.559403 -0.059169 0.202189 15 1 0 1.647581 -1.129165 0.238080 16 1 0 2.458317 0.440693 -0.113786 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5904972 4.0320143 2.4707785 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 231.7396041409 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: "H:\3rd Year Comp\optfreq_chair_TS_guess_(B).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000131 -0.000049 -0.000079 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) (AG) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619322252 A.U. after 8 cycles NFock= 8 Conv=0.36D-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 -0.000024843 0.000020366 0.000040080 2 1 -0.000002168 0.000009732 0.000000367 3 1 0.000017716 0.000014751 -0.000005972 4 6 0.000036055 -0.000016233 0.000017293 5 1 0.000013133 -0.000008770 0.000020536 6 6 0.000022471 0.000046204 0.000091361 7 1 -0.000008651 0.000002726 -0.000029719 8 1 -0.000011925 0.000012541 -0.000021392 9 6 0.000024843 -0.000020366 -0.000040080 10 1 0.000002168 -0.000009732 -0.000000367 11 1 -0.000017716 -0.000014751 0.000005972 12 6 -0.000036055 0.000016233 -0.000017293 13 1 -0.000013133 0.000008770 -0.000020536 14 6 -0.000022471 -0.000046204 -0.000091361 15 1 0.000008651 -0.000002726 0.000029719 16 1 0.000011925 -0.000012541 0.000021392 ------------------------------------------------------------------- Cartesian Forces: Max 0.000091361 RMS 0.000027800 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000043675 RMS 0.000010274 Search for a saddle point. Step number 12 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06400 0.00740 0.00959 0.01055 0.01237 Eigenvalues --- 0.01400 0.01543 0.01882 0.01982 0.02359 Eigenvalues --- 0.02481 0.02582 0.02971 0.03129 0.03763 Eigenvalues --- 0.05248 0.05543 0.05552 0.05874 0.06015 Eigenvalues --- 0.06180 0.06753 0.07332 0.07377 0.07890 Eigenvalues --- 0.08369 0.09166 0.10481 0.29587 0.33579 Eigenvalues --- 0.36812 0.38779 0.39056 0.39609 0.39674 Eigenvalues --- 0.39841 0.39870 0.40155 0.40393 0.40450 Eigenvalues --- 0.41220 0.48853 Eigenvectors required to have negative eigenvalues: R4 R10 D57 D56 D55 1 -0.49383 0.41324 0.22937 0.18286 0.17789 R11 D5 R17 D48 R6 1 0.16700 0.15852 0.15512 -0.14917 -0.14859 RFO step: Lambda0=2.352769299D-10 Lambda=-3.41949803D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00029975 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000005 ClnCor: largest displacement from symmetrization is 8.15D-04 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02998 0.00001 0.00000 0.00003 0.00003 2.03001 R2 2.03330 0.00001 0.00000 0.00002 0.00002 2.03333 R3 2.62532 -0.00001 0.00000 -0.00007 -0.00007 2.62525 R4 3.81924 -0.00004 0.00000 -0.00075 -0.00081 3.81843 R5 2.03306 0.00000 0.00000 -0.00001 -0.00001 2.03305 R6 2.62522 0.00002 0.00000 0.00007 0.00007 2.62529 R7 5.44158 -0.00004 0.00000 -0.00072 -0.00078 5.44080 R8 2.02999 0.00000 0.00000 0.00001 0.00001 2.03000 R9 2.03332 0.00000 0.00000 -0.00004 -0.00004 2.03328 R10 3.81924 -0.00002 0.00000 -0.00079 -0.00081 3.81843 R11 4.64445 -0.00002 0.00000 -0.00169 -0.00114 4.64331 R12 4.97426 0.00000 0.00000 -0.00197 -0.00123 4.97304 R13 2.02998 0.00001 0.00000 0.00003 0.00003 2.03001 R14 2.03330 0.00002 0.00000 0.00002 0.00002 2.03333 R15 2.62532 -0.00001 0.00000 -0.00008 -0.00007 2.62525 R16 2.03306 0.00000 0.00000 -0.00001 -0.00001 2.03305 R17 2.62522 0.00002 0.00000 0.00007 0.00007 2.62529 R18 2.02999 0.00000 0.00000 0.00001 0.00001 2.03000 R19 2.03332 0.00000 0.00000 -0.00001 -0.00004 2.03328 A1 1.98667 -0.00001 0.00000 -0.00007 -0.00007 1.98660 A2 2.07491 0.00000 0.00000 0.00004 0.00004 2.07495 A3 1.68281 0.00001 0.00000 0.00010 0.00015 1.68296 A4 2.07688 0.00001 0.00000 0.00014 0.00014 2.07702 A5 1.75534 -0.00002 0.00000 -0.00024 -0.00025 1.75508 A6 1.77770 0.00000 0.00000 -0.00006 -0.00009 1.77761 A7 2.06274 0.00000 0.00000 0.00005 0.00005 2.06279 A8 2.10348 0.00000 0.00000 -0.00022 -0.00022 2.10326 A9 1.17923 0.00000 0.00000 -0.00003 -0.00004 1.17920 A10 2.06274 0.00000 0.00000 0.00002 0.00002 2.06276 A11 2.13812 0.00000 0.00000 -0.00045 -0.00045 2.13767 A12 1.17921 0.00000 0.00000 -0.00010 -0.00009 1.17912 A13 2.07503 -0.00001 0.00000 -0.00027 -0.00027 2.07476 A14 2.07710 0.00000 0.00000 -0.00005 -0.00005 2.07705 A15 1.77777 -0.00001 0.00000 -0.00012 -0.00007 1.77770 A16 2.22228 -0.00001 0.00000 0.00013 0.00008 2.22236 A17 1.98665 0.00000 0.00000 -0.00002 -0.00002 1.98663 A18 1.68248 0.00002 0.00000 0.00066 0.00061 1.68308 A19 1.43485 0.00002 0.00000 0.00072 0.00065 1.43550 A20 1.75499 0.00001 0.00000 0.00009 0.00010 1.75509 A21 1.68281 0.00001 0.00000 0.00020 0.00015 1.68296 A22 1.77770 0.00000 0.00000 -0.00008 -0.00009 1.77761 A23 1.98667 -0.00001 0.00000 -0.00011 -0.00007 1.98660 A24 2.07491 0.00000 0.00000 0.00003 0.00004 2.07495 A25 2.07688 0.00001 0.00000 0.00034 0.00014 2.07702 A26 1.20095 0.00000 0.00000 0.00059 0.00026 1.20121 A27 1.17923 0.00000 0.00000 -0.00008 -0.00004 1.17920 A28 2.13812 -0.00001 0.00000 -0.00048 -0.00045 2.13767 A29 1.17921 0.00000 0.00000 -0.00007 -0.00009 1.17912 A30 2.06274 0.00000 0.00000 0.00006 0.00005 2.06279 A31 2.10348 0.00000 0.00000 -0.00025 -0.00022 2.10326 A32 2.06274 0.00000 0.00000 0.00002 0.00002 2.06276 A33 1.77777 -0.00001 0.00000 -0.00006 -0.00007 1.77770 A34 1.68248 0.00002 0.00000 0.00059 0.00061 1.68308 A35 1.75499 0.00001 0.00000 0.00024 0.00010 1.75509 A36 2.07503 0.00000 0.00000 -0.00022 -0.00027 2.07476 A37 2.07710 -0.00001 0.00000 -0.00023 -0.00005 2.07705 A38 1.98665 0.00000 0.00000 0.00003 -0.00002 1.98663 D1 2.87047 0.00000 0.00000 0.00060 0.00060 2.87107 D2 -0.62511 0.00001 0.00000 0.00012 0.00012 -0.62499 D3 -1.38817 0.00000 0.00000 0.00006 0.00006 -1.38811 D4 0.31472 0.00000 0.00000 0.00042 0.00042 0.31515 D5 3.10233 0.00000 0.00000 -0.00005 -0.00005 3.10227 D6 2.33926 0.00000 0.00000 -0.00012 -0.00012 2.33915 D7 -1.59312 0.00002 0.00000 0.00070 0.00073 -1.59239 D8 1.19449 0.00002 0.00000 0.00022 0.00026 1.19474 D9 0.43142 0.00001 0.00000 0.00016 0.00019 0.43161 D10 1.15894 -0.00001 0.00000 -0.00017 -0.00025 1.15869 D11 -3.00623 -0.00001 0.00000 -0.00023 -0.00036 -3.00659 D12 -0.98607 0.00000 0.00000 0.00001 -0.00020 -0.98627 D13 -3.10391 -0.00001 0.00000 -0.00026 -0.00033 -3.10424 D14 -0.98589 -0.00001 0.00000 -0.00033 -0.00045 -0.98634 D15 1.03427 -0.00001 0.00000 -0.00008 -0.00029 1.03398 D16 -0.95904 -0.00001 0.00000 -0.00022 -0.00031 -0.95935 D17 1.15898 -0.00001 0.00000 -0.00029 -0.00043 1.15855 D18 -3.10405 0.00000 0.00000 -0.00005 -0.00026 -3.10432 D19 0.62476 0.00001 0.00000 0.00032 0.00032 0.62507 D20 -3.10209 -0.00001 0.00000 -0.00032 -0.00032 -3.10240 D21 -1.19452 -0.00001 0.00000 -0.00031 -0.00027 -1.19479 D22 -1.17413 -0.00001 0.00000 -0.00059 -0.00044 -1.17457 D23 -2.87082 0.00001 0.00000 -0.00015 -0.00015 -2.87098 D24 -0.31448 -0.00001 0.00000 -0.00079 -0.00079 -0.31527 D25 1.59308 -0.00001 0.00000 -0.00077 -0.00074 1.59234 D26 1.61347 -0.00001 0.00000 -0.00106 -0.00091 1.61256 D27 1.38783 0.00001 0.00000 0.00041 0.00040 1.38823 D28 -2.33901 -0.00001 0.00000 -0.00022 -0.00023 -2.33925 D29 -0.43145 0.00000 0.00000 -0.00021 -0.00018 -0.43163 D30 -0.41106 -0.00001 0.00000 -0.00050 -0.00035 -0.41141 D31 3.14159 0.00000 0.00000 0.00008 0.00000 3.14159 D32 1.22085 0.00000 0.00000 -0.00005 -0.00013 1.22071 D33 -0.69990 -0.00001 0.00000 -0.00013 -0.00020 -0.70010 D34 -1.22085 0.00000 0.00000 0.00022 0.00013 -1.22071 D35 3.14159 0.00000 0.00000 0.00009 0.00000 3.14159 D36 1.22085 0.00000 0.00000 0.00001 -0.00007 1.22078 D37 0.69990 0.00001 0.00000 0.00029 0.00020 0.70010 D38 -1.22085 0.00000 0.00000 0.00015 0.00007 -1.22078 D39 3.14159 0.00000 0.00000 0.00007 0.00000 3.14159 D40 -1.15894 0.00000 0.00000 0.00035 0.00025 -1.15869 D41 0.95904 0.00001 0.00000 0.00043 0.00031 0.95935 D42 3.00623 0.00001 0.00000 0.00046 0.00036 3.00659 D43 -1.15898 0.00001 0.00000 0.00053 0.00043 -1.15855 D44 0.98607 0.00000 0.00000 0.00029 0.00020 0.98627 D45 3.10405 0.00000 0.00000 0.00036 0.00026 3.10432 D46 0.82347 -0.00001 0.00000 -0.00027 -0.00022 0.82325 D47 -1.39956 -0.00001 0.00000 0.00004 -0.00005 -1.39961 D48 2.29972 -0.00001 0.00000 -0.00042 -0.00025 2.29948 D49 -0.43142 -0.00001 0.00000 -0.00024 -0.00019 -0.43161 D50 1.59312 -0.00001 0.00000 -0.00084 -0.00073 1.59239 D51 -1.19449 -0.00002 0.00000 -0.00032 -0.00026 -1.19474 D52 1.38817 0.00000 0.00000 -0.00003 -0.00006 1.38811 D53 -2.87047 -0.00001 0.00000 -0.00063 -0.00060 -2.87107 D54 0.62511 -0.00001 0.00000 -0.00011 -0.00012 0.62499 D55 -2.33926 0.00000 0.00000 0.00041 0.00012 -2.33915 D56 -0.31472 -0.00001 0.00000 -0.00019 -0.00042 -0.31515 D57 -3.10233 -0.00001 0.00000 0.00033 0.00005 -3.10227 D58 0.43145 0.00001 0.00000 0.00014 0.00018 0.43163 D59 -1.38783 -0.00001 0.00000 -0.00045 -0.00040 -1.38823 D60 2.33901 0.00001 0.00000 0.00030 0.00023 2.33925 D61 1.19452 0.00001 0.00000 0.00021 0.00027 1.19479 D62 -0.62476 -0.00001 0.00000 -0.00038 -0.00032 -0.62507 D63 3.10209 0.00002 0.00000 0.00038 0.00032 3.10240 D64 -1.59308 0.00001 0.00000 0.00073 0.00074 -1.59234 D65 2.87082 -0.00001 0.00000 0.00014 0.00015 2.87098 D66 0.31448 0.00001 0.00000 0.00089 0.00079 0.31527 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001339 0.001800 YES RMS Displacement 0.000290 0.001200 YES Predicted change in Energy=-1.566887D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0742 -DE/DX = 0.0 ! ! R2 R(1,3) 1.076 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3893 -DE/DX = 0.0 ! ! R4 R(1,14) 2.0211 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0758 -DE/DX = 0.0 ! ! R6 R(4,6) 1.3892 -DE/DX = 0.0 ! ! R7 R(4,12) 2.8796 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0742 -DE/DX = 0.0 ! ! R9 R(6,8) 1.076 -DE/DX = 0.0 ! ! R10 R(6,9) 2.0211 -DE/DX = 0.0 ! ! R11 R(6,11) 2.4577 -DE/DX = 0.0 ! ! R12 R(8,11) 2.6323 -DE/DX = 0.0 ! ! R13 R(9,10) 1.0742 -DE/DX = 0.0 ! ! R14 R(9,11) 1.076 -DE/DX = 0.0 ! ! R15 R(9,12) 1.3893 -DE/DX = 0.0 ! ! R16 R(12,13) 1.0758 -DE/DX = 0.0 ! ! R17 R(12,14) 1.3892 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0742 -DE/DX = 0.0 ! ! R19 R(14,16) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.8276 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.8837 -DE/DX = 0.0 ! ! A3 A(2,1,14) 96.4179 -DE/DX = 0.0 ! ! A4 A(3,1,4) 118.9964 -DE/DX = 0.0 ! ! A5 A(3,1,14) 100.5735 -DE/DX = 0.0 ! ! A6 A(4,1,14) 101.8545 -DE/DX = 0.0 ! ! A7 A(1,4,5) 118.1861 -DE/DX = 0.0 ! ! A8 A(1,4,6) 120.5205 -DE/DX = 0.0 ! ! A9 A(1,4,12) 67.5651 -DE/DX = 0.0 ! ! A10 A(5,4,6) 118.1865 -DE/DX = 0.0 ! ! A11 A(5,4,12) 122.505 -DE/DX = 0.0 ! ! A12 A(6,4,12) 67.5637 -DE/DX = 0.0 ! ! A13 A(4,6,7) 118.8905 -DE/DX = 0.0 ! ! A14 A(4,6,8) 119.0093 -DE/DX = 0.0 ! ! A15 A(4,6,9) 101.8587 -DE/DX = 0.0 ! ! A16 A(4,6,11) 127.3275 -DE/DX = 0.0 ! ! A17 A(7,6,8) 113.8265 -DE/DX = 0.0 ! ! A18 A(7,6,9) 96.3989 -DE/DX = 0.0 ! ! A19 A(7,6,11) 82.2108 -DE/DX = 0.0 ! ! A20 A(8,6,9) 100.5537 -DE/DX = 0.0 ! ! A21 A(6,9,10) 96.4179 -DE/DX = 0.0 ! ! A22 A(6,9,12) 101.8545 -DE/DX = 0.0 ! ! A23 A(10,9,11) 113.8276 -DE/DX = 0.0 ! ! A24 A(10,9,12) 118.8837 -DE/DX = 0.0 ! ! A25 A(11,9,12) 118.9964 -DE/DX = 0.0 ! ! A26 A(8,11,9) 68.8095 -DE/DX = 0.0 ! ! A27 A(4,12,9) 67.5651 -DE/DX = 0.0 ! ! A28 A(4,12,13) 122.505 -DE/DX = 0.0 ! ! A29 A(4,12,14) 67.5637 -DE/DX = 0.0 ! ! A30 A(9,12,13) 118.1861 -DE/DX = 0.0 ! ! A31 A(9,12,14) 120.5205 -DE/DX = 0.0 ! ! A32 A(13,12,14) 118.1865 -DE/DX = 0.0 ! ! A33 A(1,14,12) 101.8587 -DE/DX = 0.0 ! ! A34 A(1,14,15) 96.3989 -DE/DX = 0.0 ! ! A35 A(1,14,16) 100.5537 -DE/DX = 0.0 ! ! A36 A(12,14,15) 118.8905 -DE/DX = 0.0 ! ! A37 A(12,14,16) 119.0093 -DE/DX = 0.0 ! ! A38 A(15,14,16) 113.8265 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 164.4661 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -35.816 -DE/DX = 0.0 ! ! D3 D(2,1,4,12) -79.5363 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 18.0323 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) 177.7503 -DE/DX = 0.0 ! ! D6 D(3,1,4,12) 134.0299 -DE/DX = 0.0 ! ! D7 D(14,1,4,5) -91.279 -DE/DX = 0.0 ! ! D8 D(14,1,4,6) 68.439 -DE/DX = 0.0 ! ! D9 D(14,1,4,12) 24.7186 -DE/DX = 0.0 ! ! D10 D(2,1,14,12) 66.4022 -DE/DX = 0.0 ! ! D11 D(2,1,14,15) -172.2443 -DE/DX = 0.0 ! ! D12 D(2,1,14,16) -56.4978 -DE/DX = 0.0 ! ! D13 D(3,1,14,12) -177.841 -DE/DX = 0.0 ! ! D14 D(3,1,14,15) -56.4875 -DE/DX = 0.0 ! ! D15 D(3,1,14,16) 59.2591 -DE/DX = 0.0 ! ! D16 D(4,1,14,12) -54.949 -DE/DX = 0.0 ! ! D17 D(4,1,14,15) 66.4045 -DE/DX = 0.0 ! ! D18 D(4,1,14,16) -177.849 -DE/DX = 0.0 ! ! D19 D(1,4,6,7) 35.796 -DE/DX = 0.0 ! ! D20 D(1,4,6,8) -177.7365 -DE/DX = 0.0 ! ! D21 D(1,4,6,9) -68.4412 -DE/DX = 0.0 ! ! D22 D(1,4,6,11) -67.2729 -DE/DX = 0.0 ! ! D23 D(5,4,6,7) -164.4861 -DE/DX = 0.0 ! ! D24 D(5,4,6,8) -18.0186 -DE/DX = 0.0 ! ! D25 D(5,4,6,9) 91.2766 -DE/DX = 0.0 ! ! D26 D(5,4,6,11) 92.4449 -DE/DX = 0.0 ! ! D27 D(12,4,6,7) 79.5169 -DE/DX = 0.0 ! ! D28 D(12,4,6,8) -134.0156 -DE/DX = 0.0 ! ! D29 D(12,4,6,9) -24.7203 -DE/DX = 0.0 ! ! D30 D(12,4,6,11) -23.552 -DE/DX = 0.0 ! ! D31 D(1,4,12,9) 180.0 -DE/DX = 0.0 ! ! D32 D(1,4,12,13) 69.9493 -DE/DX = 0.0 ! ! D33 D(1,4,12,14) -40.1011 -DE/DX = 0.0 ! ! D34 D(5,4,12,9) -69.9493 -DE/DX = 0.0 ! ! D35 D(5,4,12,13) 180.0 -DE/DX = 0.0 ! ! D36 D(5,4,12,14) 69.9495 -DE/DX = 0.0 ! ! D37 D(6,4,12,9) 40.1011 -DE/DX = 0.0 ! ! D38 D(6,4,12,13) -69.9495 -DE/DX = 0.0 ! ! D39 D(6,4,12,14) 180.0 -DE/DX = 0.0 ! ! D40 D(4,6,9,10) -66.4022 -DE/DX = 0.0 ! ! D41 D(4,6,9,12) 54.949 -DE/DX = 0.0 ! ! D42 D(7,6,9,10) 172.2443 -DE/DX = 0.0 ! ! D43 D(7,6,9,12) -66.4045 -DE/DX = 0.0 ! ! D44 D(8,6,9,10) 56.4978 -DE/DX = 0.0 ! ! D45 D(8,6,9,12) 177.849 -DE/DX = 0.0 ! ! D46 D(9,8,11,6) 47.1813 -DE/DX = 0.0 ! ! D47 D(10,9,11,8) -80.1891 -DE/DX = 0.0 ! ! D48 D(12,9,11,8) 131.7644 -DE/DX = 0.0 ! ! D49 D(6,9,12,4) -24.7186 -DE/DX = 0.0 ! ! D50 D(6,9,12,13) 91.279 -DE/DX = 0.0 ! ! D51 D(6,9,12,14) -68.439 -DE/DX = 0.0 ! ! D52 D(10,9,12,4) 79.5363 -DE/DX = 0.0 ! ! D53 D(10,9,12,13) -164.4661 -DE/DX = 0.0 ! ! D54 D(10,9,12,14) 35.816 -DE/DX = 0.0 ! ! D55 D(11,9,12,4) -134.0299 -DE/DX = 0.0 ! ! D56 D(11,9,12,13) -18.0323 -DE/DX = 0.0 ! ! D57 D(11,9,12,14) -177.7503 -DE/DX = 0.0 ! ! D58 D(4,12,14,1) 24.7203 -DE/DX = 0.0 ! ! D59 D(4,12,14,15) -79.5169 -DE/DX = 0.0 ! ! D60 D(4,12,14,16) 134.0156 -DE/DX = 0.0 ! ! D61 D(9,12,14,1) 68.4412 -DE/DX = 0.0 ! ! D62 D(9,12,14,15) -35.796 -DE/DX = 0.0 ! ! D63 D(9,12,14,16) 177.7365 -DE/DX = 0.0 ! ! D64 D(13,12,14,1) -91.2766 -DE/DX = 0.0 ! ! D65 D(13,12,14,15) 164.4861 -DE/DX = 0.0 ! ! D66 D(13,12,14,16) 18.0186 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.473564 0.020368 -1.500541 2 1 0 0.506872 1.088013 -1.614435 3 1 0 1.124066 -0.509174 -2.174456 4 6 0 -0.718093 -0.575684 -1.107202 5 1 0 -0.822427 -1.638344 -1.238799 6 6 0 -1.559403 0.059169 -0.202189 7 1 0 -1.647581 1.129165 -0.238080 8 1 0 -2.458317 -0.440693 0.113786 9 6 0 -0.473564 -0.020368 1.500541 10 1 0 -0.506872 -1.088013 1.614435 11 1 0 -1.124066 0.509174 2.174456 12 6 0 0.718093 0.575684 1.107202 13 1 0 0.822427 1.638344 1.238799 14 6 0 1.559403 -0.059169 0.202189 15 1 0 1.647581 -1.129165 0.238080 16 1 0 2.458317 0.440693 -0.113786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074219 0.000000 3 H 1.075979 1.801544 0.000000 4 C 1.389259 2.127372 2.130024 0.000000 5 H 2.121185 3.056332 2.437071 1.075848 0.000000 6 C 2.412504 2.706003 3.378440 1.389205 2.121142 7 H 2.706010 2.556895 3.757091 2.127400 3.056374 8 H 3.378543 3.757132 4.251377 2.130121 2.437209 9 C 3.147253 3.448599 4.036948 2.677404 3.200552 10 H 3.448599 4.023477 4.165418 2.777481 2.922906 11 H 4.036948 4.165418 5.000416 3.480087 4.043900 12 C 2.677404 2.777481 3.480087 2.879559 3.574750 13 H 3.200552 2.922906 4.043900 3.574750 4.425011 14 C 2.021055 2.392482 2.457736 2.677365 3.200524 15 H 2.392185 3.106269 2.545346 2.777146 2.922563 16 H 2.457439 2.545409 2.632267 3.479867 4.043678 6 7 8 9 10 6 C 0.000000 7 H 1.074223 0.000000 8 H 1.075987 1.801544 0.000000 9 C 2.021055 2.392185 2.457439 0.000000 10 H 2.392482 3.106269 2.545409 1.074219 0.000000 11 H 2.457736 2.545346 2.632267 1.075979 1.801544 12 C 2.677365 2.777146 3.479867 1.389259 2.127372 13 H 3.200524 2.922563 4.043678 2.121185 3.056332 14 C 3.147139 3.448293 4.036763 2.412504 2.706003 15 H 3.448293 4.023043 4.165074 2.706010 2.556895 16 H 4.036763 4.165074 5.000192 3.378543 3.757132 11 12 13 14 15 11 H 0.000000 12 C 2.130024 0.000000 13 H 2.437071 1.075848 0.000000 14 C 3.378440 1.389205 2.121142 0.000000 15 H 3.757091 2.127400 3.056374 1.074223 0.000000 16 H 4.251377 2.130121 2.437209 1.075987 1.801544 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 0.473564 0.020368 -1.500541 2 1 0 0.506872 1.088013 -1.614435 3 1 0 1.124066 -0.509174 -2.174456 4 6 0 -0.718093 -0.575684 -1.107202 5 1 0 -0.822427 -1.638344 -1.238799 6 6 0 -1.559403 0.059169 -0.202189 7 1 0 -1.647581 1.129165 -0.238080 8 1 0 -2.458317 -0.440693 0.113786 9 6 0 -0.473564 -0.020368 1.500541 10 1 0 -0.506872 -1.088013 1.614435 11 1 0 -1.124066 0.509174 2.174456 12 6 0 0.718093 0.575684 1.107202 13 1 0 0.822427 1.638344 1.238799 14 6 0 1.559403 -0.059169 0.202189 15 1 0 1.647581 -1.129165 0.238080 16 1 0 2.458317 0.440693 -0.113786 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5904972 4.0320143 2.4707785 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AU) (AG) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.17062 -11.16999 -11.16991 -11.16970 -11.15036 Alpha occ. eigenvalues -- -11.15035 -1.10047 -1.03227 -0.95518 -0.87207 Alpha occ. eigenvalues -- -0.76459 -0.74760 -0.65469 -0.63085 -0.60684 Alpha occ. eigenvalues -- -0.57228 -0.52887 -0.50794 -0.50747 -0.50303 Alpha occ. eigenvalues -- -0.47897 -0.33695 -0.28115 Alpha virt. eigenvalues -- 0.14422 0.20656 0.28000 0.28797 0.30969 Alpha virt. eigenvalues -- 0.32791 0.33097 0.34111 0.37752 0.38028 Alpha virt. eigenvalues -- 0.38459 0.38822 0.41868 0.53030 0.53985 Alpha virt. eigenvalues -- 0.57308 0.57366 0.88003 0.88830 0.89376 Alpha virt. eigenvalues -- 0.93597 0.97948 0.98268 1.06951 1.07130 Alpha virt. eigenvalues -- 1.07491 1.09161 1.12148 1.14680 1.20024 Alpha virt. eigenvalues -- 1.26111 1.28959 1.29587 1.31541 1.33178 Alpha virt. eigenvalues -- 1.34299 1.38372 1.40626 1.41957 1.43378 Alpha virt. eigenvalues -- 1.45964 1.48842 1.61282 1.62732 1.67682 Alpha virt. eigenvalues -- 1.77736 1.95805 2.00020 2.28261 2.30760 Alpha virt. eigenvalues -- 2.75357 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.372830 0.397079 0.387647 0.438438 -0.042378 -0.112766 2 H 0.397079 0.474339 -0.024074 -0.049721 0.002274 0.000559 3 H 0.387647 -0.024074 0.471811 -0.044515 -0.002380 0.003385 4 C 0.438438 -0.049721 -0.044515 5.303540 0.407695 0.438444 5 H -0.042378 0.002274 -0.002380 0.407695 0.468717 -0.042383 6 C -0.112766 0.000559 0.003385 0.438444 -0.042383 5.372800 7 H 0.000560 0.001851 -0.000042 -0.049716 0.002273 0.397084 8 H 0.003383 -0.000042 -0.000062 -0.044499 -0.002379 0.387646 9 C -0.018451 0.000460 0.000187 -0.055688 0.000217 0.093354 10 H 0.000460 -0.000005 -0.000011 -0.006377 0.000396 -0.020974 11 H 0.000187 -0.000011 0.000000 0.001082 -0.000016 -0.010531 12 C -0.055688 -0.006377 0.001082 -0.052548 0.000009 -0.055695 13 H 0.000217 0.000396 -0.000016 0.000009 0.000004 0.000218 14 C 0.093354 -0.020974 -0.010531 -0.055695 0.000218 -0.018453 15 H -0.020989 0.000958 -0.000562 -0.006383 0.000396 0.000461 16 H -0.010539 -0.000563 -0.000290 0.001082 -0.000016 0.000187 7 8 9 10 11 12 1 C 0.000560 0.003383 -0.018451 0.000460 0.000187 -0.055688 2 H 0.001851 -0.000042 0.000460 -0.000005 -0.000011 -0.006377 3 H -0.000042 -0.000062 0.000187 -0.000011 0.000000 0.001082 4 C -0.049716 -0.044499 -0.055688 -0.006377 0.001082 -0.052548 5 H 0.002273 -0.002379 0.000217 0.000396 -0.000016 0.000009 6 C 0.397084 0.387646 0.093354 -0.020974 -0.010531 -0.055695 7 H 0.474333 -0.024072 -0.020989 0.000958 -0.000562 -0.006383 8 H -0.024072 0.471783 -0.010539 -0.000563 -0.000290 0.001082 9 C -0.020989 -0.010539 5.372830 0.397079 0.387647 0.438438 10 H 0.000958 -0.000563 0.397079 0.474339 -0.024074 -0.049721 11 H -0.000562 -0.000290 0.387647 -0.024074 0.471811 -0.044515 12 C -0.006383 0.001082 0.438438 -0.049721 -0.044515 5.303540 13 H 0.000396 -0.000016 -0.042378 0.002274 -0.002380 0.407695 14 C 0.000461 0.000187 -0.112766 0.000559 0.003385 0.438444 15 H -0.000005 -0.000011 0.000560 0.001851 -0.000042 -0.049716 16 H -0.000011 0.000000 0.003383 -0.000042 -0.000062 -0.044499 13 14 15 16 1 C 0.000217 0.093354 -0.020989 -0.010539 2 H 0.000396 -0.020974 0.000958 -0.000563 3 H -0.000016 -0.010531 -0.000562 -0.000290 4 C 0.000009 -0.055695 -0.006383 0.001082 5 H 0.000004 0.000218 0.000396 -0.000016 6 C 0.000218 -0.018453 0.000461 0.000187 7 H 0.000396 0.000461 -0.000005 -0.000011 8 H -0.000016 0.000187 -0.000011 0.000000 9 C -0.042378 -0.112766 0.000560 0.003383 10 H 0.002274 0.000559 0.001851 -0.000042 11 H -0.002380 0.003385 -0.000042 -0.000062 12 C 0.407695 0.438444 -0.049716 -0.044499 13 H 0.468717 -0.042383 0.002273 -0.002379 14 C -0.042383 5.372800 0.397084 0.387646 15 H 0.002273 0.397084 0.474333 -0.024072 16 H -0.002379 0.387646 -0.024072 0.471783 Mulliken charges: 1 1 C -0.433345 2 H 0.223851 3 H 0.218373 4 C -0.225150 5 H 0.207353 6 C -0.433336 7 H 0.223862 8 H 0.218391 9 C -0.433345 10 H 0.223851 11 H 0.218373 12 C -0.225150 13 H 0.207353 14 C -0.433336 15 H 0.223862 16 H 0.218391 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008879 4 C -0.017796 6 C 0.008917 9 C 0.008879 12 C -0.017796 14 C 0.008917 Electronic spatial extent (au): = 570.0150 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.3150 YY= -36.3708 ZZ= -42.2040 XY= 0.1308 XZ= -4.1876 YZ= 0.2268 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.6483 YY= 2.5924 ZZ= -3.2408 XY= 0.1308 XZ= -4.1876 YZ= 0.2268 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= -326.8303 YYYY= -96.4647 ZZZZ= -363.5364 XXXY= -9.0074 XXXZ= -16.9294 YYYX= -11.9089 YYYZ= -21.9610 ZZZX= -24.3206 ZZZY= -21.4789 XXYY= -70.0576 XXZZ= -119.4015 YYZZ= -70.7251 XXYZ= -7.5859 YYXZ= -1.2629 ZZXY= -6.8714 N-N= 2.317396041409D+02 E-N=-1.001819797246D+03 KE= 2.312262818246D+02 Symmetry AG KE= 1.142144735808D+02 Symmetry AU KE= 1.170118082438D+02 1|1| IMPERIAL COLLEGE-CHWS-278|FTS|RHF|3-21G|C6H10|AS12713|10-Nov-2015 |0||# opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity integral =grid=ultrafine||optfreq_chair_TS_guess_(B)||0,1|C,0.4735635746,0.0203 684911,-1.5005409752|H,0.5068722402,1.088013198,-1.6144346593|H,1.1240 659,-0.5091743551,-2.1744557464|C,-0.7180930131,-0.575683724,-1.107201 924|H,-0.8224273114,-1.6383438432,-1.2387988633|C,-1.5594033796,0.0591 690929,-0.202189074|H,-1.6475805467,1.1291654595,-0.2380802652|H,-2.45 8316934,-0.440693032,0.1137864359|C,-0.4735635746,-0.0203684911,1.5005 409752|H,-0.5068722402,-1.088013198,1.6144346593|H,-1.1240659,0.509174 3551,2.1744557464|C,0.7180930131,0.575683724,1.107201924|H,0.822427311 4,1.6383438432,1.2387988633|C,1.5594033796,-0.0591690929,0.202189074|H ,1.6475805467,-1.1291654595,0.2380802652|H,2.458316934,0.440693032,-0. 1137864359||Version=EM64W-G09RevD.01|State=1-AG|HF=-231.6193223|RMSD=3 .567e-009|RMSF=2.780e-005|Dipole=0.,0.,0.|Quadrupole=0.482008,1.927422 7,-2.4094307,0.0972537,-3.1134069,0.1686188|PG=CI [X(C6H10)]||@ Time has a wonderful way of weeding out the trivial. -- Richard Ben Sapir Job cpu time: 0 days 0 hours 0 minutes 55.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 10 13:44:19 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: "H:\3rd Year Comp\optfreq_chair_TS_guess_(B).chk" -------------------------- optfreq_chair_TS_guess_(B) -------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.4735635746,0.0203684911,-1.5005409752 H,0,0.5068722402,1.088013198,-1.6144346593 H,0,1.1240659,-0.5091743551,-2.1744557464 C,0,-0.7180930131,-0.575683724,-1.107201924 H,0,-0.8224273114,-1.6383438432,-1.2387988633 C,0,-1.5594033796,0.0591690929,-0.202189074 H,0,-1.6475805467,1.1291654595,-0.2380802652 H,0,-2.458316934,-0.440693032,0.1137864359 C,0,-0.4735635746,-0.0203684911,1.5005409752 H,0,-0.5068722402,-1.088013198,1.6144346593 H,0,-1.1240659,0.5091743551,2.1744557464 C,0,0.7180930131,0.575683724,1.107201924 H,0,0.8224273114,1.6383438432,1.2387988633 C,0,1.5594033796,-0.0591690929,0.202189074 H,0,1.6475805467,-1.1291654595,0.2380802652 H,0,2.458316934,0.440693032,-0.1137864359 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0742 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.076 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3893 calculate D2E/DX2 analytically ! ! R4 R(1,14) 2.0211 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0758 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.3892 calculate D2E/DX2 analytically ! ! R7 R(4,12) 2.8796 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0742 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.076 calculate D2E/DX2 analytically ! ! R10 R(6,9) 2.0211 calculate D2E/DX2 analytically ! ! R11 R(6,11) 2.4577 calculate D2E/DX2 analytically ! ! R12 R(8,11) 2.6323 calculate D2E/DX2 analytically ! ! R13 R(9,10) 1.0742 calculate D2E/DX2 analytically ! ! R14 R(9,11) 1.076 calculate D2E/DX2 analytically ! ! R15 R(9,12) 1.3893 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.0758 calculate D2E/DX2 analytically ! ! R17 R(12,14) 1.3892 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.0742 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.076 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.8276 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 118.8837 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 96.4179 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 118.9964 calculate D2E/DX2 analytically ! ! A5 A(3,1,14) 100.5735 calculate D2E/DX2 analytically ! ! A6 A(4,1,14) 101.8545 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 118.1861 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 120.5205 calculate D2E/DX2 analytically ! ! A9 A(1,4,12) 67.5651 calculate D2E/DX2 analytically ! ! A10 A(5,4,6) 118.1865 calculate D2E/DX2 analytically ! ! A11 A(5,4,12) 122.505 calculate D2E/DX2 analytically ! ! A12 A(6,4,12) 67.5637 calculate D2E/DX2 analytically ! ! A13 A(4,6,7) 118.8905 calculate D2E/DX2 analytically ! ! A14 A(4,6,8) 119.0093 calculate D2E/DX2 analytically ! ! A15 A(4,6,9) 101.8587 calculate D2E/DX2 analytically ! ! A16 A(4,6,11) 127.3275 calculate D2E/DX2 analytically ! ! A17 A(7,6,8) 113.8265 calculate D2E/DX2 analytically ! ! A18 A(7,6,9) 96.3989 calculate D2E/DX2 analytically ! ! A19 A(7,6,11) 82.2108 calculate D2E/DX2 analytically ! ! A20 A(8,6,9) 100.5537 calculate D2E/DX2 analytically ! ! A21 A(6,9,10) 96.4179 calculate D2E/DX2 analytically ! ! A22 A(6,9,12) 101.8545 calculate D2E/DX2 analytically ! ! A23 A(10,9,11) 113.8276 calculate D2E/DX2 analytically ! ! A24 A(10,9,12) 118.8837 calculate D2E/DX2 analytically ! ! A25 A(11,9,12) 118.9964 calculate D2E/DX2 analytically ! ! A26 A(8,11,9) 68.8095 calculate D2E/DX2 analytically ! ! A27 A(4,12,9) 67.5651 calculate D2E/DX2 analytically ! ! A28 A(4,12,13) 122.505 calculate D2E/DX2 analytically ! ! A29 A(4,12,14) 67.5637 calculate D2E/DX2 analytically ! ! A30 A(9,12,13) 118.1861 calculate D2E/DX2 analytically ! ! A31 A(9,12,14) 120.5205 calculate D2E/DX2 analytically ! ! A32 A(13,12,14) 118.1865 calculate D2E/DX2 analytically ! ! A33 A(1,14,12) 101.8587 calculate D2E/DX2 analytically ! ! A34 A(1,14,15) 96.3989 calculate D2E/DX2 analytically ! ! A35 A(1,14,16) 100.5537 calculate D2E/DX2 analytically ! ! A36 A(12,14,15) 118.8905 calculate D2E/DX2 analytically ! ! A37 A(12,14,16) 119.0093 calculate D2E/DX2 analytically ! ! A38 A(15,14,16) 113.8265 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 164.4661 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -35.816 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,12) -79.5363 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,5) 18.0323 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,6) 177.7503 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,12) 134.0299 calculate D2E/DX2 analytically ! ! D7 D(14,1,4,5) -91.279 calculate D2E/DX2 analytically ! ! D8 D(14,1,4,6) 68.439 calculate D2E/DX2 analytically ! ! D9 D(14,1,4,12) 24.7186 calculate D2E/DX2 analytically ! ! D10 D(2,1,14,12) 66.4022 calculate D2E/DX2 analytically ! ! D11 D(2,1,14,15) -172.2443 calculate D2E/DX2 analytically ! ! D12 D(2,1,14,16) -56.4978 calculate D2E/DX2 analytically ! ! D13 D(3,1,14,12) -177.841 calculate D2E/DX2 analytically ! ! D14 D(3,1,14,15) -56.4875 calculate D2E/DX2 analytically ! ! D15 D(3,1,14,16) 59.2591 calculate D2E/DX2 analytically ! ! D16 D(4,1,14,12) -54.949 calculate D2E/DX2 analytically ! ! D17 D(4,1,14,15) 66.4045 calculate D2E/DX2 analytically ! ! D18 D(4,1,14,16) -177.849 calculate D2E/DX2 analytically ! ! D19 D(1,4,6,7) 35.796 calculate D2E/DX2 analytically ! ! D20 D(1,4,6,8) -177.7365 calculate D2E/DX2 analytically ! ! D21 D(1,4,6,9) -68.4412 calculate D2E/DX2 analytically ! ! D22 D(1,4,6,11) -67.2729 calculate D2E/DX2 analytically ! ! D23 D(5,4,6,7) -164.4861 calculate D2E/DX2 analytically ! ! D24 D(5,4,6,8) -18.0186 calculate D2E/DX2 analytically ! ! D25 D(5,4,6,9) 91.2766 calculate D2E/DX2 analytically ! ! D26 D(5,4,6,11) 92.4449 calculate D2E/DX2 analytically ! ! D27 D(12,4,6,7) 79.5169 calculate D2E/DX2 analytically ! ! D28 D(12,4,6,8) -134.0156 calculate D2E/DX2 analytically ! ! D29 D(12,4,6,9) -24.7203 calculate D2E/DX2 analytically ! ! D30 D(12,4,6,11) -23.552 calculate D2E/DX2 analytically ! ! D31 D(1,4,12,9) 180.0 calculate D2E/DX2 analytically ! ! D32 D(1,4,12,13) 69.9493 calculate D2E/DX2 analytically ! ! D33 D(1,4,12,14) -40.1011 calculate D2E/DX2 analytically ! ! D34 D(5,4,12,9) -69.9493 calculate D2E/DX2 analytically ! ! D35 D(5,4,12,13) 180.0 calculate D2E/DX2 analytically ! ! D36 D(5,4,12,14) 69.9495 calculate D2E/DX2 analytically ! ! D37 D(6,4,12,9) 40.1011 calculate D2E/DX2 analytically ! ! D38 D(6,4,12,13) -69.9495 calculate D2E/DX2 analytically ! ! D39 D(6,4,12,14) 180.0 calculate D2E/DX2 analytically ! ! D40 D(4,6,9,10) -66.4022 calculate D2E/DX2 analytically ! ! D41 D(4,6,9,12) 54.949 calculate D2E/DX2 analytically ! ! D42 D(7,6,9,10) 172.2443 calculate D2E/DX2 analytically ! ! D43 D(7,6,9,12) -66.4045 calculate D2E/DX2 analytically ! ! D44 D(8,6,9,10) 56.4978 calculate D2E/DX2 analytically ! ! D45 D(8,6,9,12) 177.849 calculate D2E/DX2 analytically ! ! D46 D(9,8,11,6) 47.1813 calculate D2E/DX2 analytically ! ! D47 D(10,9,11,8) -80.1891 calculate D2E/DX2 analytically ! ! D48 D(12,9,11,8) 131.7644 calculate D2E/DX2 analytically ! ! D49 D(6,9,12,4) -24.7186 calculate D2E/DX2 analytically ! ! D50 D(6,9,12,13) 91.279 calculate D2E/DX2 analytically ! ! D51 D(6,9,12,14) -68.439 calculate D2E/DX2 analytically ! ! D52 D(10,9,12,4) 79.5363 calculate D2E/DX2 analytically ! ! D53 D(10,9,12,13) -164.4661 calculate D2E/DX2 analytically ! ! D54 D(10,9,12,14) 35.816 calculate D2E/DX2 analytically ! ! D55 D(11,9,12,4) -134.0299 calculate D2E/DX2 analytically ! ! D56 D(11,9,12,13) -18.0323 calculate D2E/DX2 analytically ! ! D57 D(11,9,12,14) -177.7503 calculate D2E/DX2 analytically ! ! D58 D(4,12,14,1) 24.7203 calculate D2E/DX2 analytically ! ! D59 D(4,12,14,15) -79.5169 calculate D2E/DX2 analytically ! ! D60 D(4,12,14,16) 134.0156 calculate D2E/DX2 analytically ! ! D61 D(9,12,14,1) 68.4412 calculate D2E/DX2 analytically ! ! D62 D(9,12,14,15) -35.796 calculate D2E/DX2 analytically ! ! D63 D(9,12,14,16) 177.7365 calculate D2E/DX2 analytically ! ! D64 D(13,12,14,1) -91.2766 calculate D2E/DX2 analytically ! ! D65 D(13,12,14,15) 164.4861 calculate D2E/DX2 analytically ! ! D66 D(13,12,14,16) 18.0186 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.473564 0.020368 -1.500541 2 1 0 0.506872 1.088013 -1.614435 3 1 0 1.124066 -0.509174 -2.174456 4 6 0 -0.718093 -0.575684 -1.107202 5 1 0 -0.822427 -1.638344 -1.238799 6 6 0 -1.559403 0.059169 -0.202189 7 1 0 -1.647581 1.129165 -0.238080 8 1 0 -2.458317 -0.440693 0.113786 9 6 0 -0.473564 -0.020368 1.500541 10 1 0 -0.506872 -1.088013 1.614435 11 1 0 -1.124066 0.509174 2.174456 12 6 0 0.718093 0.575684 1.107202 13 1 0 0.822427 1.638344 1.238799 14 6 0 1.559403 -0.059169 0.202189 15 1 0 1.647581 -1.129165 0.238080 16 1 0 2.458317 0.440693 -0.113786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074219 0.000000 3 H 1.075979 1.801544 0.000000 4 C 1.389259 2.127372 2.130024 0.000000 5 H 2.121185 3.056332 2.437071 1.075848 0.000000 6 C 2.412504 2.706003 3.378440 1.389205 2.121142 7 H 2.706010 2.556895 3.757091 2.127400 3.056374 8 H 3.378543 3.757132 4.251377 2.130121 2.437209 9 C 3.147253 3.448599 4.036948 2.677404 3.200552 10 H 3.448599 4.023477 4.165418 2.777481 2.922906 11 H 4.036948 4.165418 5.000416 3.480087 4.043900 12 C 2.677404 2.777481 3.480087 2.879559 3.574750 13 H 3.200552 2.922906 4.043900 3.574750 4.425011 14 C 2.021055 2.392482 2.457736 2.677365 3.200524 15 H 2.392185 3.106269 2.545346 2.777146 2.922563 16 H 2.457439 2.545409 2.632267 3.479867 4.043678 6 7 8 9 10 6 C 0.000000 7 H 1.074223 0.000000 8 H 1.075987 1.801544 0.000000 9 C 2.021055 2.392185 2.457439 0.000000 10 H 2.392482 3.106269 2.545409 1.074219 0.000000 11 H 2.457736 2.545346 2.632267 1.075979 1.801544 12 C 2.677365 2.777146 3.479867 1.389259 2.127372 13 H 3.200524 2.922563 4.043678 2.121185 3.056332 14 C 3.147139 3.448293 4.036763 2.412504 2.706003 15 H 3.448293 4.023043 4.165074 2.706010 2.556895 16 H 4.036763 4.165074 5.000192 3.378543 3.757132 11 12 13 14 15 11 H 0.000000 12 C 2.130024 0.000000 13 H 2.437071 1.075848 0.000000 14 C 3.378440 1.389205 2.121142 0.000000 15 H 3.757091 2.127400 3.056374 1.074223 0.000000 16 H 4.251377 2.130121 2.437209 1.075987 1.801544 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 0.473564 0.020368 -1.500541 2 1 0 0.506872 1.088013 -1.614435 3 1 0 1.124066 -0.509174 -2.174456 4 6 0 -0.718093 -0.575684 -1.107202 5 1 0 -0.822427 -1.638344 -1.238799 6 6 0 -1.559403 0.059169 -0.202189 7 1 0 -1.647581 1.129165 -0.238080 8 1 0 -2.458317 -0.440693 0.113786 9 6 0 -0.473564 -0.020368 1.500541 10 1 0 -0.506872 -1.088013 1.614435 11 1 0 -1.124066 0.509174 2.174456 12 6 0 0.718093 0.575684 1.107202 13 1 0 0.822427 1.638344 1.238799 14 6 0 1.559403 -0.059169 0.202189 15 1 0 1.647581 -1.129165 0.238080 16 1 0 2.458317 0.440693 -0.113786 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5904972 4.0320143 2.4707785 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 231.7396041409 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: "H:\3rd Year Comp\optfreq_chair_TS_guess_(B).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) = -231.619322252 A.U. after 1 cycles NFock= 1 Conv=0.48D-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= 2.60D+01 2.97D+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= 2.46D+00 4.61D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.61D-01 1.75D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 7.42D-03 2.79D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 1.11D-04 2.74D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.43D-06 7.23D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 3.33D-08 5.62D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 2.89D-10 4.96D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 3.37D-12 5.69D-07. 1 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 5.73D-14 9.17D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 28 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2775 ScalPx= 1.47D+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= 5.58D-02 8.97D-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= 2.83D-03 1.52D-02. 24 vectors produced by pass 2 Test12= 4.34D-15 3.70D-09 XBig12= 6.61D-05 1.60D-03. 24 vectors produced by pass 3 Test12= 4.34D-15 3.70D-09 XBig12= 7.84D-07 1.47D-04. 24 vectors produced by pass 4 Test12= 4.34D-15 3.70D-09 XBig12= 9.63D-09 2.07D-05. 24 vectors produced by pass 5 Test12= 4.34D-15 3.70D-09 XBig12= 9.06D-11 1.83D-06. 23 vectors produced by pass 6 Test12= 4.34D-15 3.70D-09 XBig12= 6.81D-13 1.09D-07. 3 vectors produced by pass 7 Test12= 4.34D-15 3.70D-09 XBig12= 3.98D-15 9.06D-09. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 170 with 27 vectors. Isotropic polarizability for W= 0.000000 61.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AU) (AG) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.17062 -11.16999 -11.16991 -11.16970 -11.15036 Alpha occ. eigenvalues -- -11.15035 -1.10047 -1.03227 -0.95518 -0.87207 Alpha occ. eigenvalues -- -0.76459 -0.74760 -0.65469 -0.63085 -0.60684 Alpha occ. eigenvalues -- -0.57228 -0.52887 -0.50794 -0.50747 -0.50303 Alpha occ. eigenvalues -- -0.47897 -0.33695 -0.28115 Alpha virt. eigenvalues -- 0.14422 0.20656 0.28000 0.28797 0.30969 Alpha virt. eigenvalues -- 0.32791 0.33097 0.34111 0.37752 0.38028 Alpha virt. eigenvalues -- 0.38459 0.38822 0.41868 0.53030 0.53985 Alpha virt. eigenvalues -- 0.57308 0.57366 0.88003 0.88830 0.89376 Alpha virt. eigenvalues -- 0.93597 0.97948 0.98268 1.06951 1.07130 Alpha virt. eigenvalues -- 1.07491 1.09161 1.12148 1.14680 1.20024 Alpha virt. eigenvalues -- 1.26111 1.28959 1.29587 1.31541 1.33178 Alpha virt. eigenvalues -- 1.34299 1.38372 1.40626 1.41957 1.43378 Alpha virt. eigenvalues -- 1.45964 1.48842 1.61282 1.62732 1.67682 Alpha virt. eigenvalues -- 1.77736 1.95805 2.00020 2.28261 2.30760 Alpha virt. eigenvalues -- 2.75357 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.372830 0.397079 0.387647 0.438438 -0.042378 -0.112766 2 H 0.397079 0.474339 -0.024074 -0.049721 0.002274 0.000559 3 H 0.387647 -0.024074 0.471811 -0.044515 -0.002380 0.003385 4 C 0.438438 -0.049721 -0.044515 5.303540 0.407695 0.438444 5 H -0.042378 0.002274 -0.002380 0.407695 0.468717 -0.042383 6 C -0.112766 0.000559 0.003385 0.438444 -0.042383 5.372800 7 H 0.000560 0.001851 -0.000042 -0.049716 0.002273 0.397084 8 H 0.003383 -0.000042 -0.000062 -0.044499 -0.002379 0.387646 9 C -0.018451 0.000460 0.000187 -0.055688 0.000217 0.093354 10 H 0.000460 -0.000005 -0.000011 -0.006377 0.000396 -0.020974 11 H 0.000187 -0.000011 0.000000 0.001082 -0.000016 -0.010531 12 C -0.055688 -0.006377 0.001082 -0.052548 0.000009 -0.055695 13 H 0.000217 0.000396 -0.000016 0.000009 0.000004 0.000218 14 C 0.093354 -0.020974 -0.010531 -0.055695 0.000218 -0.018453 15 H -0.020989 0.000958 -0.000562 -0.006383 0.000396 0.000461 16 H -0.010539 -0.000563 -0.000290 0.001082 -0.000016 0.000187 7 8 9 10 11 12 1 C 0.000560 0.003383 -0.018451 0.000460 0.000187 -0.055688 2 H 0.001851 -0.000042 0.000460 -0.000005 -0.000011 -0.006377 3 H -0.000042 -0.000062 0.000187 -0.000011 0.000000 0.001082 4 C -0.049716 -0.044499 -0.055688 -0.006377 0.001082 -0.052548 5 H 0.002273 -0.002379 0.000217 0.000396 -0.000016 0.000009 6 C 0.397084 0.387646 0.093354 -0.020974 -0.010531 -0.055695 7 H 0.474333 -0.024072 -0.020989 0.000958 -0.000562 -0.006383 8 H -0.024072 0.471783 -0.010539 -0.000563 -0.000290 0.001082 9 C -0.020989 -0.010539 5.372830 0.397079 0.387647 0.438438 10 H 0.000958 -0.000563 0.397079 0.474339 -0.024074 -0.049721 11 H -0.000562 -0.000290 0.387647 -0.024074 0.471811 -0.044515 12 C -0.006383 0.001082 0.438438 -0.049721 -0.044515 5.303540 13 H 0.000396 -0.000016 -0.042378 0.002274 -0.002380 0.407695 14 C 0.000461 0.000187 -0.112766 0.000559 0.003385 0.438444 15 H -0.000005 -0.000011 0.000560 0.001851 -0.000042 -0.049716 16 H -0.000011 0.000000 0.003383 -0.000042 -0.000062 -0.044499 13 14 15 16 1 C 0.000217 0.093354 -0.020989 -0.010539 2 H 0.000396 -0.020974 0.000958 -0.000563 3 H -0.000016 -0.010531 -0.000562 -0.000290 4 C 0.000009 -0.055695 -0.006383 0.001082 5 H 0.000004 0.000218 0.000396 -0.000016 6 C 0.000218 -0.018453 0.000461 0.000187 7 H 0.000396 0.000461 -0.000005 -0.000011 8 H -0.000016 0.000187 -0.000011 0.000000 9 C -0.042378 -0.112766 0.000560 0.003383 10 H 0.002274 0.000559 0.001851 -0.000042 11 H -0.002380 0.003385 -0.000042 -0.000062 12 C 0.407695 0.438444 -0.049716 -0.044499 13 H 0.468717 -0.042383 0.002273 -0.002379 14 C -0.042383 5.372800 0.397084 0.387646 15 H 0.002273 0.397084 0.474333 -0.024072 16 H -0.002379 0.387646 -0.024072 0.471783 Mulliken charges: 1 1 C -0.433345 2 H 0.223851 3 H 0.218373 4 C -0.225150 5 H 0.207353 6 C -0.433336 7 H 0.223862 8 H 0.218391 9 C -0.433345 10 H 0.223851 11 H 0.218373 12 C -0.225150 13 H 0.207353 14 C -0.433336 15 H 0.223862 16 H 0.218391 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008879 4 C -0.017796 6 C 0.008917 9 C 0.008879 12 C -0.017796 14 C 0.008917 APT charges: 1 1 C 0.084163 2 H -0.009695 3 H 0.017914 4 C -0.212127 5 H 0.027402 6 C 0.084050 7 H -0.009670 8 H 0.017961 9 C 0.084163 10 H -0.009695 11 H 0.017914 12 C -0.212127 13 H 0.027402 14 C 0.084050 15 H -0.009670 16 H 0.017961 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.092382 4 C -0.184724 6 C 0.092342 9 C 0.092382 12 C -0.184724 14 C 0.092342 Electronic spatial extent (au): = 570.0150 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.3150 YY= -36.3708 ZZ= -42.2040 XY= 0.1308 XZ= -4.1876 YZ= 0.2268 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.6483 YY= 2.5924 ZZ= -3.2408 XY= 0.1308 XZ= -4.1876 YZ= 0.2268 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= -326.8303 YYYY= -96.4647 ZZZZ= -363.5364 XXXY= -9.0074 XXXZ= -16.9294 YYYX= -11.9088 YYYZ= -21.9610 ZZZX= -24.3206 ZZZY= -21.4789 XXYY= -70.0576 XXZZ= -119.4015 YYZZ= -70.7251 XXYZ= -7.5859 YYXZ= -1.2629 ZZXY= -6.8714 N-N= 2.317396041409D+02 E-N=-1.001819797288D+03 KE= 2.312262818369D+02 Symmetry AG KE= 1.142144735877D+02 Symmetry AU KE= 1.170118082491D+02 Exact polarizability: 68.202 4.219 52.874 -4.433 7.146 63.805 Approx polarizability: 66.665 5.387 49.823 -4.146 9.016 62.455 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -818.0097 -4.0856 -0.0007 -0.0006 -0.0002 4.3650 Low frequencies --- 5.2184 209.3946 395.5930 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.0421265 0.8676285 6.1181540 Diagonal vibrational hyperpolarizability: 0.0000000 0.0000000 0.0000000 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 AU AU AG Frequencies -- -818.0097 209.3946 395.5930 Red. masses -- 9.8751 2.2192 6.7640 Frc consts -- 3.8932 0.0573 0.6237 IR Inten -- 5.8233 1.5693 0.0000 Raman Activ -- 0.0000 0.0000 16.9509 Depolar (P) -- 0.0000 0.0000 0.3809 Depolar (U) -- 0.0000 0.0000 0.5517 Atom AN X Y Z X Y Z X Y Z 1 6 -0.29 -0.03 -0.33 -0.02 0.16 0.02 0.18 0.03 0.28 2 1 0.07 -0.01 0.20 -0.09 0.18 0.21 0.10 0.02 0.12 3 1 0.02 -0.04 0.00 0.02 0.33 -0.08 0.12 0.04 0.21 4 6 0.11 0.00 -0.07 0.05 0.00 -0.03 0.11 0.03 0.16 5 1 0.05 0.00 -0.03 0.18 0.00 -0.12 0.14 0.02 0.22 6 6 0.18 0.03 0.40 -0.03 -0.16 0.01 0.18 0.03 0.28 7 1 -0.15 0.01 -0.15 -0.24 -0.18 0.00 0.07 0.02 0.14 8 1 0.01 0.04 -0.02 0.07 -0.33 0.02 0.14 0.04 0.20 9 6 -0.29 -0.03 -0.33 -0.02 0.16 0.02 -0.18 -0.03 -0.28 10 1 0.07 -0.01 0.20 -0.09 0.18 0.21 -0.10 -0.02 -0.12 11 1 0.02 -0.04 0.00 0.02 0.33 -0.08 -0.12 -0.04 -0.21 12 6 0.11 0.00 -0.07 0.05 0.00 -0.03 -0.11 -0.03 -0.16 13 1 0.05 0.00 -0.03 0.18 0.00 -0.12 -0.14 -0.02 -0.22 14 6 0.18 0.03 0.40 -0.03 -0.16 0.01 -0.18 -0.03 -0.28 15 1 -0.15 0.01 -0.15 -0.24 -0.18 0.00 -0.07 -0.02 -0.14 16 1 0.01 0.04 -0.02 0.07 -0.33 0.02 -0.14 -0.04 -0.20 4 5 6 AG AU AG Frequencies -- 419.0756 421.9172 496.9023 Red. masses -- 4.3766 1.9980 1.8039 Frc consts -- 0.4529 0.2096 0.2624 IR Inten -- 0.0000 6.3554 0.0000 Raman Activ -- 17.2487 0.0000 3.8878 Depolar (P) -- 0.7500 0.0000 0.5433 Depolar (U) -- 0.8571 0.0000 0.7041 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 -0.26 -0.08 0.05 -0.02 0.08 -0.06 -0.04 2 1 0.05 -0.02 -0.34 -0.31 0.06 -0.04 0.29 -0.09 -0.20 3 1 0.04 -0.08 -0.20 0.01 0.16 -0.02 -0.03 -0.29 0.03 4 6 0.10 0.00 -0.07 0.06 -0.12 0.10 -0.01 0.11 -0.02 5 1 0.09 0.00 -0.06 0.22 -0.17 0.35 -0.07 0.12 -0.11 6 6 0.25 0.00 0.08 0.01 0.05 -0.08 -0.07 -0.06 0.06 7 1 0.33 0.01 0.10 0.10 0.05 -0.30 -0.30 -0.07 0.19 8 1 0.20 0.08 0.05 -0.02 0.16 0.00 0.03 -0.29 -0.01 9 6 -0.04 0.01 0.26 -0.08 0.05 -0.02 -0.08 0.06 0.04 10 1 -0.05 0.02 0.34 -0.31 0.06 -0.04 -0.29 0.09 0.20 11 1 -0.04 0.08 0.20 0.01 0.16 -0.02 0.03 0.29 -0.03 12 6 -0.10 0.00 0.07 0.06 -0.12 0.10 0.01 -0.11 0.02 13 1 -0.09 0.00 0.06 0.22 -0.17 0.35 0.07 -0.12 0.11 14 6 -0.25 0.00 -0.08 0.01 0.05 -0.08 0.07 0.06 -0.06 15 1 -0.33 -0.01 -0.10 0.10 0.05 -0.30 0.30 0.07 -0.19 16 1 -0.20 -0.08 -0.05 -0.02 0.16 0.00 -0.03 0.29 0.01 7 8 9 AU AG AU Frequencies -- 527.9406 574.6025 876.1283 Red. masses -- 1.5775 2.6376 1.6027 Frc consts -- 0.2591 0.5131 0.7248 IR Inten -- 1.2865 0.0000 171.0419 Raman Activ -- 0.0000 36.1500 0.0000 Depolar (P) -- 0.0000 0.7494 0.0000 Depolar (U) -- 0.0000 0.8568 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.08 0.00 0.07 -0.09 0.00 0.02 0.05 2 1 -0.13 0.04 0.30 0.02 0.06 -0.17 -0.05 0.00 -0.14 3 1 0.00 0.24 -0.06 -0.03 -0.03 -0.04 0.23 -0.03 0.30 4 6 -0.05 -0.07 -0.07 0.11 0.06 0.17 -0.08 -0.02 -0.12 5 1 -0.20 -0.02 -0.31 0.32 0.00 0.50 0.19 -0.10 0.30 6 6 0.08 0.01 0.00 -0.08 0.07 -0.04 0.04 0.02 0.02 7 1 0.33 0.03 0.01 -0.16 0.06 -0.05 -0.10 0.00 -0.11 8 1 -0.05 0.24 -0.03 -0.02 -0.03 -0.05 0.18 -0.03 0.33 9 6 -0.03 0.01 0.08 0.00 -0.07 0.09 0.00 0.02 0.05 10 1 -0.13 0.04 0.30 -0.02 -0.06 0.17 -0.05 0.00 -0.14 11 1 0.00 0.24 -0.06 0.03 0.03 0.04 0.23 -0.03 0.30 12 6 -0.05 -0.07 -0.07 -0.11 -0.06 -0.17 -0.08 -0.02 -0.12 13 1 -0.20 -0.02 -0.31 -0.32 0.00 -0.50 0.19 -0.10 0.30 14 6 0.08 0.01 0.00 0.08 -0.07 0.04 0.04 0.02 0.02 15 1 0.33 0.03 0.01 0.16 -0.06 0.05 -0.10 0.00 -0.11 16 1 -0.05 0.24 -0.03 0.02 0.03 0.05 0.18 -0.03 0.33 10 11 12 AG AU AG Frequencies -- 876.5078 905.0965 909.5592 Red. masses -- 1.3910 1.1815 1.1445 Frc consts -- 0.6297 0.5703 0.5579 IR Inten -- 0.0000 30.1252 0.0000 Raman Activ -- 9.7762 0.0000 0.7373 Depolar (P) -- 0.7228 0.0000 0.7500 Depolar (U) -- 0.8391 0.0000 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 -0.02 0.02 0.01 -0.04 -0.02 0.05 0.02 2 1 0.03 -0.01 0.15 -0.12 0.01 -0.14 0.01 0.01 -0.35 3 1 -0.16 0.09 -0.29 -0.26 0.07 -0.37 0.05 -0.20 0.28 4 6 0.06 -0.02 0.10 -0.05 0.00 0.03 -0.01 0.00 0.01 5 1 -0.24 0.07 -0.37 -0.09 0.00 0.06 0.05 0.00 -0.03 6 6 -0.03 -0.02 0.02 0.05 -0.01 0.00 -0.03 -0.05 0.01 7 1 0.12 -0.01 0.09 0.08 -0.01 0.17 0.32 -0.01 0.14 8 1 -0.19 0.09 -0.27 0.22 -0.07 0.39 -0.23 0.21 -0.16 9 6 -0.03 0.02 0.02 0.02 0.01 -0.04 0.02 -0.05 -0.02 10 1 -0.03 0.01 -0.15 -0.12 0.01 -0.14 -0.01 -0.01 0.35 11 1 0.16 -0.09 0.29 -0.26 0.07 -0.37 -0.05 0.20 -0.28 12 6 -0.06 0.02 -0.10 -0.05 0.00 0.03 0.01 0.00 -0.01 13 1 0.24 -0.07 0.37 -0.09 0.00 0.06 -0.05 0.00 0.03 14 6 0.03 0.02 -0.02 0.05 -0.01 0.00 0.03 0.05 -0.01 15 1 -0.12 0.01 -0.09 0.08 -0.01 0.17 -0.32 0.01 -0.14 16 1 0.19 -0.09 0.27 0.22 -0.07 0.39 0.23 -0.21 0.16 13 14 15 AU AG AU Frequencies -- 1019.0216 1087.2744 1097.2064 Red. masses -- 1.2972 1.9466 1.2734 Frc consts -- 0.7937 1.3558 0.9032 IR Inten -- 3.5199 0.0000 38.5442 Raman Activ -- 0.0000 36.2068 0.0000 Depolar (P) -- 0.0000 0.1280 0.0000 Depolar (U) -- 0.0000 0.2270 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.08 0.01 0.12 -0.01 -0.04 -0.05 0.02 0.04 2 1 -0.11 -0.04 0.37 -0.09 0.01 0.02 -0.07 -0.01 -0.25 3 1 0.10 0.21 -0.14 0.08 0.24 -0.29 -0.04 -0.17 0.21 4 6 0.01 0.00 -0.01 -0.05 -0.03 -0.08 0.03 -0.02 0.04 5 1 -0.17 0.00 0.11 0.19 -0.11 0.31 -0.24 0.06 -0.38 6 6 0.00 0.08 -0.02 -0.09 -0.01 0.09 0.06 0.02 -0.03 7 1 -0.38 0.05 -0.06 0.06 0.01 -0.07 -0.20 0.00 -0.17 8 1 0.16 -0.22 -0.03 -0.29 0.25 -0.05 0.20 -0.18 0.06 9 6 0.02 -0.08 0.01 -0.12 0.01 0.04 -0.05 0.02 0.04 10 1 -0.11 -0.04 0.37 0.09 -0.01 -0.02 -0.07 -0.01 -0.25 11 1 0.10 0.21 -0.14 -0.08 -0.24 0.29 -0.04 -0.17 0.21 12 6 0.01 0.00 -0.01 0.05 0.03 0.08 0.03 -0.02 0.04 13 1 -0.17 0.00 0.11 -0.19 0.11 -0.31 -0.24 0.06 -0.38 14 6 0.00 0.08 -0.02 0.09 0.01 -0.09 0.06 0.02 -0.03 15 1 -0.38 0.05 -0.06 -0.06 -0.01 0.07 -0.20 0.00 -0.17 16 1 0.16 -0.22 -0.03 0.29 -0.25 0.05 0.20 -0.18 0.06 16 17 18 AG AU AU Frequencies -- 1107.3922 1135.3658 1137.0483 Red. masses -- 1.0525 1.7024 1.0262 Frc consts -- 0.7605 1.2930 0.7817 IR Inten -- 0.0000 4.2832 2.7702 Raman Activ -- 3.5506 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 0.01 -0.03 -0.01 0.08 0.02 -0.08 0.00 0.00 -0.02 2 1 -0.33 -0.02 -0.06 -0.05 0.03 -0.03 -0.34 0.00 -0.21 3 1 0.26 0.15 0.10 0.38 0.16 0.10 0.22 0.10 0.12 4 6 0.00 0.00 0.00 0.02 -0.07 0.03 0.00 0.00 0.00 5 1 -0.22 0.00 0.14 -0.18 -0.01 -0.27 -0.13 0.00 0.09 6 6 0.01 0.03 0.00 -0.10 0.02 0.04 0.02 0.00 0.01 7 1 -0.09 0.03 0.32 -0.01 0.03 -0.05 0.04 0.00 0.40 8 1 0.01 -0.15 -0.28 -0.07 0.16 0.38 -0.02 -0.11 -0.25 9 6 -0.01 0.03 0.01 0.08 0.02 -0.08 0.00 0.00 -0.02 10 1 0.33 0.02 0.06 -0.05 0.03 -0.03 -0.34 0.00 -0.21 11 1 -0.26 -0.15 -0.10 0.38 0.16 0.10 0.22 0.10 0.12 12 6 0.00 0.00 0.00 0.02 -0.07 0.03 0.00 0.00 0.00 13 1 0.22 0.00 -0.14 -0.18 -0.01 -0.27 -0.13 0.00 0.09 14 6 -0.01 -0.03 0.00 -0.10 0.02 0.04 0.02 0.00 0.01 15 1 0.09 -0.03 -0.32 -0.01 0.03 -0.05 0.04 0.00 0.40 16 1 -0.01 0.15 0.28 -0.07 0.16 0.38 -0.02 -0.11 -0.25 19 20 21 AG AG AG Frequencies -- 1164.8169 1221.6942 1247.1227 Red. masses -- 1.2573 1.1708 1.2331 Frc consts -- 1.0051 1.0295 1.1299 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 20.9248 12.5107 7.7209 Depolar (P) -- 0.6631 0.0857 0.7500 Depolar (U) -- 0.7974 0.1579 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 -0.06 0.03 0.04 0.00 -0.05 0.01 -0.05 2 1 0.09 0.03 0.13 -0.22 0.02 -0.39 0.22 0.02 0.26 3 1 0.38 0.09 0.22 0.03 0.02 0.02 0.25 -0.02 0.26 4 6 0.02 -0.04 0.03 0.00 -0.04 0.01 -0.02 0.00 0.01 5 1 -0.11 0.00 -0.17 -0.16 0.01 -0.24 0.01 0.00 -0.01 6 6 -0.07 0.01 0.00 -0.01 0.04 0.03 0.02 -0.01 0.07 7 1 0.08 0.03 0.14 -0.26 0.02 -0.36 -0.14 -0.02 -0.31 8 1 0.04 0.09 0.43 0.00 0.02 0.04 -0.14 0.01 -0.33 9 6 -0.03 -0.01 0.06 -0.03 -0.04 0.00 0.05 -0.01 0.05 10 1 -0.09 -0.03 -0.13 0.22 -0.02 0.39 -0.22 -0.02 -0.26 11 1 -0.38 -0.09 -0.22 -0.03 -0.02 -0.02 -0.25 0.02 -0.26 12 6 -0.02 0.04 -0.03 0.00 0.04 -0.01 0.02 0.00 -0.01 13 1 0.11 0.00 0.17 0.16 -0.01 0.24 -0.01 0.00 0.01 14 6 0.07 -0.01 0.00 0.01 -0.04 -0.03 -0.02 0.01 -0.07 15 1 -0.08 -0.03 -0.14 0.26 -0.02 0.36 0.14 0.02 0.31 16 1 -0.04 -0.09 -0.43 0.00 -0.02 -0.04 0.14 -0.01 0.33 22 23 24 AU AU AG Frequencies -- 1266.9002 1367.9306 1391.5119 Red. masses -- 1.3423 1.4596 1.8723 Frc consts -- 1.2694 1.6092 2.1360 IR Inten -- 6.2135 2.9322 0.0000 Raman Activ -- 0.0000 0.0000 23.8395 Depolar (P) -- 0.0000 0.0000 0.2105 Depolar (U) -- 0.0000 0.0000 0.3478 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.01 -0.04 -0.03 -0.05 0.05 -0.01 -0.08 0.00 2 1 0.28 0.02 0.30 -0.26 -0.06 -0.05 -0.43 -0.06 0.06 3 1 0.11 -0.08 0.23 -0.15 -0.05 -0.07 0.14 0.08 0.04 4 6 0.02 -0.01 0.03 0.08 0.00 -0.05 0.02 0.15 0.03 5 1 0.01 0.00 0.02 0.44 -0.01 -0.28 -0.01 0.17 -0.02 6 6 0.00 0.01 -0.08 -0.05 0.05 0.01 0.00 -0.08 -0.01 7 1 0.15 0.02 0.38 -0.06 0.07 0.26 0.23 -0.07 -0.36 8 1 0.16 -0.08 0.20 0.00 0.05 0.16 -0.03 0.09 0.14 9 6 -0.07 0.01 -0.04 -0.03 -0.05 0.05 0.01 0.08 0.00 10 1 0.28 0.02 0.30 -0.26 -0.06 -0.05 0.43 0.06 -0.06 11 1 0.11 -0.08 0.23 -0.15 -0.05 -0.07 -0.14 -0.08 -0.04 12 6 0.02 -0.01 0.03 0.08 0.00 -0.05 -0.02 -0.15 -0.03 13 1 0.01 0.00 0.02 0.44 -0.01 -0.28 0.01 -0.17 0.02 14 6 0.00 0.01 -0.08 -0.05 0.05 0.01 0.00 0.08 0.01 15 1 0.15 0.02 0.38 -0.06 0.07 0.26 -0.23 0.07 0.36 16 1 0.16 -0.08 0.20 0.00 0.05 0.16 0.03 -0.09 -0.14 25 26 27 AG AU AU Frequencies -- 1412.0068 1414.3651 1575.3268 Red. masses -- 1.3651 1.9617 1.4004 Frc consts -- 1.6036 2.3121 2.0475 IR Inten -- 0.0000 1.1737 4.9207 Raman Activ -- 26.1103 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 0.01 -0.04 -0.08 -0.01 0.00 0.03 0.02 2 1 -0.20 -0.05 0.05 -0.38 -0.06 0.12 -0.12 0.03 0.07 3 1 0.00 -0.05 0.06 0.19 0.05 0.12 -0.20 -0.23 0.04 4 6 0.06 0.00 -0.04 0.02 0.16 0.03 0.10 0.00 -0.07 5 1 0.52 -0.01 -0.33 0.00 0.18 -0.01 -0.42 0.01 0.27 6 6 -0.03 0.06 0.04 0.01 -0.09 -0.04 -0.02 -0.03 -0.01 7 1 -0.13 0.06 0.16 0.26 -0.08 -0.29 -0.12 -0.02 0.08 8 1 -0.06 0.05 -0.03 0.04 0.05 0.22 -0.12 0.24 0.16 9 6 0.05 0.06 -0.01 -0.04 -0.08 -0.01 0.00 0.03 0.02 10 1 0.20 0.05 -0.05 -0.38 -0.06 0.12 -0.12 0.03 0.07 11 1 0.00 0.05 -0.06 0.19 0.05 0.12 -0.20 -0.23 0.04 12 6 -0.06 0.00 0.04 0.02 0.16 0.03 0.10 0.00 -0.07 13 1 -0.52 0.01 0.33 0.00 0.18 -0.01 -0.42 0.01 0.27 14 6 0.03 -0.06 -0.04 0.01 -0.09 -0.04 -0.02 -0.03 -0.01 15 1 0.13 -0.06 -0.16 0.26 -0.08 -0.29 -0.12 -0.02 0.08 16 1 0.06 -0.05 0.03 0.04 0.05 0.22 -0.12 0.24 0.16 28 29 30 AG AU AU Frequencies -- 1605.9851 1677.6959 1679.4313 Red. masses -- 1.2437 1.4325 1.2233 Frc consts -- 1.8899 2.3756 2.0329 IR Inten -- 0.0000 0.1998 11.4897 Raman Activ -- 18.3245 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 -0.02 0.01 0.05 0.02 -0.05 -0.05 -0.03 0.03 2 1 0.17 -0.04 -0.20 -0.24 0.06 0.27 0.24 -0.06 -0.22 3 1 0.17 0.30 -0.10 -0.04 -0.28 0.11 0.13 0.32 -0.08 4 6 -0.08 0.00 0.05 -0.07 0.00 0.05 0.01 0.02 0.02 5 1 0.25 0.00 -0.16 0.18 0.00 -0.11 0.00 0.03 0.00 6 6 -0.01 0.02 -0.01 0.07 -0.02 -0.02 0.05 -0.04 -0.03 7 1 0.26 0.03 -0.07 -0.33 -0.05 0.10 -0.31 -0.06 0.13 8 1 0.15 -0.31 -0.11 -0.10 0.28 -0.02 -0.12 0.33 0.08 9 6 0.00 0.02 -0.01 0.05 0.02 -0.05 -0.05 -0.03 0.03 10 1 -0.17 0.04 0.20 -0.24 0.06 0.27 0.24 -0.06 -0.22 11 1 -0.17 -0.30 0.10 -0.04 -0.28 0.11 0.13 0.32 -0.08 12 6 0.08 0.00 -0.05 -0.07 0.00 0.05 0.01 0.02 0.02 13 1 -0.25 0.00 0.16 0.18 0.00 -0.11 0.00 0.03 0.00 14 6 0.01 -0.02 0.01 0.07 -0.02 -0.02 0.05 -0.04 -0.03 15 1 -0.26 -0.03 0.07 -0.33 -0.05 0.10 -0.31 -0.06 0.13 16 1 -0.15 0.31 0.11 -0.10 0.28 -0.02 -0.12 0.33 0.08 31 32 33 AG AG AU Frequencies -- 1680.6794 1732.0952 3299.2775 Red. masses -- 1.2187 2.5192 1.0605 Frc consts -- 2.0282 4.4531 6.8013 IR Inten -- 0.0000 0.0000 18.9470 Raman Activ -- 18.7613 3.3713 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 0.05 0.04 -0.03 0.11 0.03 -0.05 -0.02 -0.01 0.02 2 1 -0.24 0.07 0.23 -0.26 0.07 0.19 0.01 0.26 -0.02 3 1 -0.12 -0.33 0.10 -0.01 -0.22 0.03 0.23 -0.19 -0.23 4 6 -0.01 -0.02 -0.01 -0.17 0.00 0.11 0.00 -0.02 0.00 5 1 -0.01 -0.03 -0.01 0.29 -0.01 -0.18 0.03 0.28 0.04 6 6 -0.04 0.04 0.03 0.09 -0.04 -0.07 0.03 -0.01 -0.01 7 1 0.31 0.06 -0.12 -0.28 -0.06 0.15 -0.01 0.26 -0.01 8 1 0.13 -0.33 -0.07 -0.03 0.22 -0.01 -0.31 -0.18 0.12 9 6 -0.05 -0.04 0.03 -0.11 -0.03 0.05 -0.02 -0.01 0.02 10 1 0.24 -0.07 -0.23 0.26 -0.07 -0.19 0.01 0.26 -0.02 11 1 0.12 0.33 -0.10 0.01 0.22 -0.03 0.23 -0.19 -0.23 12 6 0.01 0.02 0.01 0.17 0.00 -0.11 0.00 -0.02 0.00 13 1 0.01 0.03 0.01 -0.29 0.01 0.18 0.03 0.28 0.04 14 6 0.04 -0.04 -0.03 -0.09 0.04 0.07 0.03 -0.01 -0.01 15 1 -0.31 -0.06 0.12 0.28 0.06 -0.15 -0.01 0.26 -0.01 16 1 -0.13 0.33 0.07 0.03 -0.22 0.01 -0.31 -0.18 0.12 34 35 36 AG AG AU Frequencies -- 3299.7984 3304.0601 3306.1648 Red. masses -- 1.0589 1.0635 1.0571 Frc consts -- 6.7931 6.8404 6.8078 IR Inten -- 0.0000 0.0000 42.1843 Raman Activ -- 48.6845 148.2492 0.0000 Depolar (P) -- 0.7499 0.2719 0.0000 Depolar (U) -- 0.8571 0.4276 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.02 -0.02 -0.01 0.02 0.02 0.01 -0.02 2 1 0.01 0.32 -0.02 0.01 0.23 -0.01 -0.01 -0.34 0.03 3 1 0.23 -0.19 -0.23 0.21 -0.18 -0.21 -0.22 0.19 0.23 4 6 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.04 0.38 0.05 0.00 0.00 0.00 6 6 -0.03 0.01 0.01 0.03 -0.01 -0.01 0.03 -0.01 -0.01 7 1 0.02 -0.33 0.01 -0.01 0.23 0.00 -0.02 0.34 -0.01 8 1 0.31 0.18 -0.12 -0.28 -0.16 0.10 -0.30 -0.18 0.11 9 6 0.02 0.01 -0.02 0.02 0.01 -0.02 0.02 0.01 -0.02 10 1 -0.01 -0.32 0.02 -0.01 -0.23 0.01 -0.01 -0.34 0.03 11 1 -0.23 0.19 0.23 -0.21 0.18 0.21 -0.22 0.19 0.23 12 6 0.00 0.00 0.00 0.00 0.03 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 -0.04 -0.38 -0.05 0.00 0.00 0.00 14 6 0.03 -0.01 -0.01 -0.03 0.01 0.01 0.03 -0.01 -0.01 15 1 -0.02 0.33 -0.01 0.01 -0.23 0.00 -0.02 0.34 -0.01 16 1 -0.31 -0.18 0.12 0.28 0.16 -0.10 -0.30 -0.18 0.11 37 38 39 AU AG AU Frequencies -- 3316.9231 3319.5202 3372.6683 Red. masses -- 1.0877 1.0835 1.1146 Frc consts -- 7.0505 7.0345 7.4701 IR Inten -- 26.6722 0.0000 6.2218 Raman Activ -- 0.0000 320.9913 0.0000 Depolar (P) -- 0.0000 0.1404 0.0000 Depolar (U) -- 0.0000 0.2462 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.01 0.01 0.02 -0.01 0.02 -0.04 -0.01 2 1 -0.01 -0.22 0.02 -0.01 -0.27 0.02 0.02 0.36 -0.04 3 1 -0.06 0.05 0.05 -0.09 0.07 0.09 -0.21 0.16 0.21 4 6 -0.01 -0.05 -0.01 -0.01 -0.05 -0.01 0.00 0.00 0.00 5 1 0.06 0.61 0.08 0.06 0.55 0.07 0.00 0.00 0.00 6 6 -0.01 0.02 0.00 -0.01 0.02 0.01 0.02 0.04 -0.01 7 1 0.01 -0.22 0.00 0.02 -0.27 0.01 0.03 -0.37 0.01 8 1 0.07 0.04 -0.03 0.12 0.07 -0.04 -0.28 -0.15 0.10 9 6 0.01 0.02 -0.01 -0.01 -0.02 0.01 0.02 -0.04 -0.01 10 1 -0.01 -0.22 0.02 0.01 0.27 -0.02 0.02 0.36 -0.04 11 1 -0.06 0.05 0.05 0.09 -0.07 -0.09 -0.21 0.16 0.21 12 6 -0.01 -0.05 -0.01 0.01 0.05 0.01 0.00 0.00 0.00 13 1 0.06 0.61 0.08 -0.06 -0.55 -0.07 0.00 0.00 0.00 14 6 -0.01 0.02 0.00 0.01 -0.02 -0.01 0.02 0.04 -0.01 15 1 0.01 -0.22 0.00 -0.02 0.27 -0.01 0.03 -0.37 0.01 16 1 0.07 0.04 -0.03 -0.12 -0.07 0.04 -0.28 -0.15 0.10 40 41 42 AG AG AU Frequencies -- 3378.2809 3378.6711 3383.1723 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4945 7.4897 7.5003 IR Inten -- 0.0000 0.0000 43.2791 Raman Activ -- 124.3392 93.5673 0.0000 Depolar (P) -- 0.6453 0.7487 0.0000 Depolar (U) -- 0.7844 0.8563 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 -0.01 -0.02 0.05 0.01 -0.02 0.04 0.01 2 1 0.02 0.31 -0.03 -0.02 -0.41 0.04 -0.02 -0.37 0.04 3 1 -0.18 0.14 0.18 0.22 -0.17 -0.22 0.19 -0.15 -0.19 4 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.02 0.00 5 1 0.02 0.17 0.02 0.00 -0.02 0.00 -0.02 -0.17 -0.02 6 6 -0.02 -0.05 0.01 -0.02 -0.04 0.01 0.02 0.04 -0.01 7 1 -0.03 0.39 0.00 -0.03 0.34 -0.01 0.03 -0.37 0.01 8 1 0.30 0.16 -0.11 0.24 0.13 -0.09 -0.26 -0.14 0.10 9 6 -0.01 0.04 0.01 0.02 -0.05 -0.01 -0.02 0.04 0.01 10 1 -0.02 -0.31 0.03 0.02 0.41 -0.04 -0.02 -0.37 0.04 11 1 0.18 -0.14 -0.18 -0.22 0.17 0.22 0.19 -0.15 -0.19 12 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.02 0.00 13 1 -0.02 -0.17 -0.02 0.00 0.02 0.00 -0.02 -0.17 -0.02 14 6 0.02 0.05 -0.01 0.02 0.04 -0.01 0.02 0.04 -0.01 15 1 0.03 -0.39 0.00 0.03 -0.34 0.01 0.03 -0.37 0.01 16 1 -0.30 -0.16 0.11 -0.24 -0.13 0.09 -0.26 -0.14 0.10 ------------------- - 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 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 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 -- 393.14722 447.60288 730.43425 X 0.52963 0.84282 -0.09558 Y 0.20222 -0.01602 0.97921 Z 0.82377 -0.53795 -0.17892 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22031 0.19351 0.11858 Rotational constants (GHZ): 4.59050 4.03201 2.47078 1 imaginary frequencies ignored. Zero-point vibrational energy 400701.9 (Joules/Mol) 95.77005 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.27 569.17 602.96 607.04 714.93 (Kelvin) 759.59 826.72 1260.55 1261.10 1302.23 1308.65 1466.14 1564.34 1578.63 1593.29 1633.54 1635.96 1675.91 1757.74 1794.33 1822.78 1968.14 2002.07 2031.56 2034.95 2266.54 2310.65 2413.83 2416.32 2418.12 2492.10 4746.92 4747.67 4753.80 4756.83 4772.31 4776.04 4852.51 4860.59 4861.15 4867.62 Zero-point correction= 0.152619 (Hartree/Particle) Thermal correction to Energy= 0.157980 Thermal correction to Enthalpy= 0.158924 Thermal correction to Gibbs Free Energy= 0.124112 Sum of electronic and zero-point Energies= -231.466703 Sum of electronic and thermal Energies= -231.461342 Sum of electronic and thermal Enthalpies= -231.460398 Sum of electronic and thermal Free Energies= -231.495210 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.134 20.853 73.269 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.355 Vibrational 97.357 14.891 7.784 Vibration 1 0.642 1.826 2.049 Vibration 2 0.762 1.480 0.979 Vibration 3 0.782 1.429 0.895 Vibration 4 0.784 1.423 0.885 Vibration 5 0.852 1.257 0.666 Vibration 6 0.883 1.188 0.592 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.817734D-57 -57.087388 -131.448568 Total V=0 0.129558D+14 13.112463 30.192562 Vib (Bot) 0.217999D-69 -69.661546 -160.401638 Vib (Bot) 1 0.948756D+00 -0.022845 -0.052603 Vib (Bot) 2 0.452003D+00 -0.344858 -0.794065 Vib (Bot) 3 0.419288D+00 -0.377488 -0.869197 Vib (Bot) 4 0.415560D+00 -0.381366 -0.878129 Vib (Bot) 5 0.331664D+00 -0.479302 -1.103634 Vib (Bot) 6 0.303511D+00 -0.517826 -1.192339 Vib (Bot) 7 0.266628D+00 -0.574094 -1.321901 Vib (V=0) 0.345386D+01 0.538305 1.239492 Vib (V=0) 1 0.157245D+01 0.196575 0.452632 Vib (V=0) 2 0.117402D+01 0.069677 0.160436 Vib (V=0) 3 0.115254D+01 0.061654 0.141964 Vib (V=0) 4 0.115015D+01 0.060753 0.139889 Vib (V=0) 5 0.110000D+01 0.041393 0.095311 Vib (V=0) 6 0.108491D+01 0.035393 0.081496 Vib (V=0) 7 0.106665D+01 0.028021 0.064521 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128340D+06 5.108361 11.762436 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000024843 0.000020367 0.000040078 2 1 -0.000002168 0.000009732 0.000000367 3 1 0.000017715 0.000014751 -0.000005971 4 6 0.000036058 -0.000016234 0.000017294 5 1 0.000013133 -0.000008769 0.000020536 6 6 0.000022472 0.000046204 0.000091363 7 1 -0.000008652 0.000002727 -0.000029720 8 1 -0.000011926 0.000012541 -0.000021392 9 6 0.000024843 -0.000020367 -0.000040078 10 1 0.000002168 -0.000009732 -0.000000367 11 1 -0.000017715 -0.000014751 0.000005971 12 6 -0.000036058 0.000016234 -0.000017294 13 1 -0.000013133 0.000008769 -0.000020536 14 6 -0.000022472 -0.000046204 -0.000091363 15 1 0.000008652 -0.000002727 0.000029720 16 1 0.000011926 -0.000012541 0.000021392 ------------------------------------------------------------------- Cartesian Forces: Max 0.000091363 RMS 0.000027800 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000043676 RMS 0.000010275 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 --- -0.05325 0.00393 0.00966 0.01053 0.01155 Eigenvalues --- 0.01446 0.01697 0.02046 0.02288 0.02526 Eigenvalues --- 0.02672 0.03356 0.03745 0.04115 0.04249 Eigenvalues --- 0.04706 0.05578 0.05851 0.06287 0.06508 Eigenvalues --- 0.06553 0.07258 0.07551 0.08103 0.08567 Eigenvalues --- 0.09388 0.10265 0.12731 0.32685 0.34090 Eigenvalues --- 0.35739 0.38719 0.38894 0.39104 0.39180 Eigenvalues --- 0.39540 0.39572 0.39679 0.39802 0.42942 Eigenvalues --- 0.45859 0.50582 Eigenvectors required to have negative eigenvalues: R4 R10 R11 D57 R3 1 -0.52592 0.38996 0.21585 0.15630 0.13766 R17 R15 D20 D56 R6 1 0.13757 -0.13402 0.13052 0.13004 -0.12961 Angle between quadratic step and forces= 41.44 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00037990 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000005 ClnCor: largest displacement from symmetrization is 4.59D-07 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02998 0.00001 0.00000 0.00004 0.00004 2.03002 R2 2.03330 0.00001 0.00000 0.00003 0.00003 2.03333 R3 2.62532 -0.00001 0.00000 0.00002 0.00002 2.62534 R4 3.81924 -0.00004 0.00000 -0.00118 -0.00118 3.81806 R5 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R6 2.62522 0.00002 0.00000 0.00012 0.00012 2.62534 R7 5.44158 -0.00004 0.00000 -0.00104 -0.00104 5.44054 R8 2.02999 0.00000 0.00000 0.00003 0.00003 2.03002 R9 2.03332 0.00000 0.00000 0.00001 0.00001 2.03333 R10 3.81924 -0.00002 0.00000 -0.00118 -0.00118 3.81806 R11 4.64445 -0.00002 0.00000 -0.00114 -0.00114 4.64331 R12 4.97426 0.00000 0.00000 -0.00110 -0.00110 4.97316 R13 2.02998 0.00001 0.00000 0.00004 0.00004 2.03002 R14 2.03330 0.00002 0.00000 0.00003 0.00003 2.03333 R15 2.62532 -0.00001 0.00000 0.00002 0.00002 2.62534 R16 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R17 2.62522 0.00002 0.00000 0.00012 0.00012 2.62534 R18 2.02999 0.00000 0.00000 0.00003 0.00003 2.03002 R19 2.03332 0.00000 0.00000 0.00001 0.00001 2.03333 A1 1.98667 -0.00001 0.00000 -0.00015 -0.00015 1.98651 A2 2.07491 0.00000 0.00000 -0.00017 -0.00017 2.07474 A3 1.68281 0.00001 0.00000 0.00035 0.00035 1.68316 A4 2.07688 0.00001 0.00000 0.00020 0.00020 2.07707 A5 1.75534 -0.00002 0.00000 -0.00006 -0.00006 1.75528 A6 1.77770 0.00000 0.00000 -0.00007 -0.00007 1.77762 A7 2.06274 0.00000 0.00000 0.00009 0.00009 2.06283 A8 2.10348 0.00000 0.00000 -0.00034 -0.00034 2.10314 A9 1.17923 0.00000 0.00000 -0.00012 -0.00012 1.17911 A10 2.06274 0.00000 0.00000 0.00008 0.00008 2.06283 A11 2.13812 0.00000 0.00000 -0.00045 -0.00045 2.13767 A12 1.17921 0.00000 0.00000 -0.00010 -0.00010 1.17911 A13 2.07503 -0.00001 0.00000 -0.00029 -0.00029 2.07474 A14 2.07710 0.00000 0.00000 -0.00003 -0.00003 2.07707 A15 1.77777 -0.00001 0.00000 -0.00015 -0.00015 1.77762 A16 2.22228 -0.00001 0.00000 -0.00001 -0.00001 2.22228 A17 1.98665 0.00000 0.00000 -0.00014 -0.00014 1.98651 A18 1.68248 0.00002 0.00000 0.00068 0.00068 1.68316 A19 1.43485 0.00002 0.00000 0.00084 0.00084 1.43569 A20 1.75499 0.00001 0.00000 0.00029 0.00029 1.75528 A21 1.68281 0.00001 0.00000 0.00035 0.00035 1.68316 A22 1.77770 0.00000 0.00000 -0.00007 -0.00007 1.77762 A23 1.98667 -0.00001 0.00000 -0.00015 -0.00015 1.98651 A24 2.07491 0.00000 0.00000 -0.00017 -0.00017 2.07474 A25 2.07688 0.00001 0.00000 0.00020 0.00020 2.07707 A26 1.20095 0.00000 0.00000 0.00021 0.00021 1.20116 A27 1.17923 0.00000 0.00000 -0.00012 -0.00012 1.17911 A28 2.13812 -0.00001 0.00000 -0.00045 -0.00045 2.13767 A29 1.17921 0.00000 0.00000 -0.00010 -0.00010 1.17911 A30 2.06274 0.00000 0.00000 0.00009 0.00009 2.06283 A31 2.10348 0.00000 0.00000 -0.00034 -0.00034 2.10314 A32 2.06274 0.00000 0.00000 0.00008 0.00008 2.06283 A33 1.77777 -0.00001 0.00000 -0.00015 -0.00015 1.77762 A34 1.68248 0.00002 0.00000 0.00068 0.00068 1.68316 A35 1.75499 0.00001 0.00000 0.00029 0.00029 1.75528 A36 2.07503 0.00000 0.00000 -0.00029 -0.00029 2.07474 A37 2.07710 -0.00001 0.00000 -0.00003 -0.00003 2.07707 A38 1.98665 0.00000 0.00000 -0.00014 -0.00014 1.98651 D1 2.87047 0.00000 0.00000 0.00056 0.00056 2.87103 D2 -0.62511 0.00001 0.00000 0.00008 0.00008 -0.62503 D3 -1.38817 0.00000 0.00000 -0.00002 -0.00002 -1.38819 D4 0.31472 0.00000 0.00000 0.00084 0.00084 0.31556 D5 3.10233 0.00000 0.00000 0.00036 0.00036 3.10268 D6 2.33926 0.00000 0.00000 0.00026 0.00026 2.33952 D7 -1.59312 0.00002 0.00000 0.00087 0.00087 -1.59224 D8 1.19449 0.00002 0.00000 0.00039 0.00039 1.19487 D9 0.43142 0.00001 0.00000 0.00029 0.00029 0.43172 D10 1.15894 -0.00001 0.00000 -0.00054 -0.00054 1.15839 D11 -3.00623 -0.00001 0.00000 -0.00067 -0.00067 -3.00690 D12 -0.98607 0.00000 0.00000 -0.00057 -0.00057 -0.98664 D13 -3.10391 -0.00001 0.00000 -0.00062 -0.00062 -3.10453 D14 -0.98589 -0.00001 0.00000 -0.00075 -0.00075 -0.98664 D15 1.03427 -0.00001 0.00000 -0.00065 -0.00065 1.03362 D16 -0.95904 -0.00001 0.00000 -0.00046 -0.00046 -0.95950 D17 1.15898 -0.00001 0.00000 -0.00058 -0.00058 1.15839 D18 -3.10405 0.00000 0.00000 -0.00048 -0.00048 -3.10453 D19 0.62476 0.00001 0.00000 0.00027 0.00027 0.62503 D20 -3.10209 -0.00001 0.00000 -0.00060 -0.00060 -3.10268 D21 -1.19452 -0.00001 0.00000 -0.00035 -0.00035 -1.19487 D22 -1.17413 -0.00001 0.00000 -0.00068 -0.00068 -1.17482 D23 -2.87082 0.00001 0.00000 -0.00021 -0.00021 -2.87103 D24 -0.31448 -0.00001 0.00000 -0.00108 -0.00108 -0.31556 D25 1.59308 -0.00001 0.00000 -0.00083 -0.00083 1.59224 D26 1.61347 -0.00001 0.00000 -0.00117 -0.00117 1.61230 D27 1.38783 0.00001 0.00000 0.00036 0.00036 1.38819 D28 -2.33901 -0.00001 0.00000 -0.00051 -0.00051 -2.33952 D29 -0.43145 0.00000 0.00000 -0.00026 -0.00026 -0.43172 D30 -0.41106 -0.00001 0.00000 -0.00060 -0.00060 -0.41166 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 1.22085 0.00000 0.00000 -0.00014 -0.00014 1.22071 D33 -0.69990 -0.00001 0.00000 -0.00028 -0.00028 -0.70018 D34 -1.22085 0.00000 0.00000 0.00014 0.00014 -1.22071 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 1.22085 0.00000 0.00000 -0.00014 -0.00014 1.22071 D37 0.69990 0.00001 0.00000 0.00028 0.00028 0.70018 D38 -1.22085 0.00000 0.00000 0.00014 0.00014 -1.22071 D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 -1.15894 0.00000 0.00000 0.00054 0.00054 -1.15839 D41 0.95904 0.00001 0.00000 0.00046 0.00046 0.95950 D42 3.00623 0.00001 0.00000 0.00067 0.00067 3.00690 D43 -1.15898 0.00001 0.00000 0.00058 0.00058 -1.15839 D44 0.98607 0.00000 0.00000 0.00057 0.00057 0.98664 D45 3.10405 0.00000 0.00000 0.00048 0.00048 3.10453 D46 0.82347 -0.00001 0.00000 -0.00062 -0.00062 0.82285 D47 -1.39956 -0.00001 0.00000 -0.00044 -0.00044 -1.40001 D48 2.29972 -0.00001 0.00000 -0.00016 -0.00016 2.29956 D49 -0.43142 -0.00001 0.00000 -0.00029 -0.00029 -0.43172 D50 1.59312 -0.00001 0.00000 -0.00087 -0.00087 1.59224 D51 -1.19449 -0.00002 0.00000 -0.00039 -0.00039 -1.19487 D52 1.38817 0.00000 0.00000 0.00002 0.00002 1.38819 D53 -2.87047 -0.00001 0.00000 -0.00056 -0.00056 -2.87103 D54 0.62511 -0.00001 0.00000 -0.00008 -0.00008 0.62503 D55 -2.33926 0.00000 0.00000 -0.00026 -0.00026 -2.33952 D56 -0.31472 -0.00001 0.00000 -0.00084 -0.00084 -0.31556 D57 -3.10233 -0.00001 0.00000 -0.00036 -0.00036 -3.10268 D58 0.43145 0.00001 0.00000 0.00026 0.00026 0.43172 D59 -1.38783 -0.00001 0.00000 -0.00036 -0.00036 -1.38819 D60 2.33901 0.00001 0.00000 0.00051 0.00051 2.33952 D61 1.19452 0.00001 0.00000 0.00035 0.00035 1.19487 D62 -0.62476 -0.00001 0.00000 -0.00027 -0.00027 -0.62503 D63 3.10209 0.00002 0.00000 0.00060 0.00060 3.10268 D64 -1.59308 0.00001 0.00000 0.00083 0.00083 -1.59224 D65 2.87082 -0.00001 0.00000 0.00021 0.00021 2.87103 D66 0.31448 0.00001 0.00000 0.00108 0.00108 0.31556 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001578 0.001800 YES RMS Displacement 0.000380 0.001200 YES Predicted change in Energy=-2.260401D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0742 -DE/DX = 0.0 ! ! R2 R(1,3) 1.076 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3893 -DE/DX = 0.0 ! ! R4 R(1,14) 2.0211 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0758 -DE/DX = 0.0 ! ! R6 R(4,6) 1.3892 -DE/DX = 0.0 ! ! R7 R(4,12) 2.8796 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0742 -DE/DX = 0.0 ! ! R9 R(6,8) 1.076 -DE/DX = 0.0 ! ! R10 R(6,9) 2.0211 -DE/DX = 0.0 ! ! R11 R(6,11) 2.4577 -DE/DX = 0.0 ! ! R12 R(8,11) 2.6323 -DE/DX = 0.0 ! ! R13 R(9,10) 1.0742 -DE/DX = 0.0 ! ! R14 R(9,11) 1.076 -DE/DX = 0.0 ! ! R15 R(9,12) 1.3893 -DE/DX = 0.0 ! ! R16 R(12,13) 1.0758 -DE/DX = 0.0 ! ! R17 R(12,14) 1.3892 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0742 -DE/DX = 0.0 ! ! R19 R(14,16) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.8276 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.8837 -DE/DX = 0.0 ! ! A3 A(2,1,14) 96.4179 -DE/DX = 0.0 ! ! A4 A(3,1,4) 118.9964 -DE/DX = 0.0 ! ! A5 A(3,1,14) 100.5735 -DE/DX = 0.0 ! ! A6 A(4,1,14) 101.8545 -DE/DX = 0.0 ! ! A7 A(1,4,5) 118.1861 -DE/DX = 0.0 ! ! A8 A(1,4,6) 120.5205 -DE/DX = 0.0 ! ! A9 A(1,4,12) 67.5651 -DE/DX = 0.0 ! ! A10 A(5,4,6) 118.1865 -DE/DX = 0.0 ! ! A11 A(5,4,12) 122.505 -DE/DX = 0.0 ! ! A12 A(6,4,12) 67.5637 -DE/DX = 0.0 ! ! A13 A(4,6,7) 118.8905 -DE/DX = 0.0 ! ! A14 A(4,6,8) 119.0093 -DE/DX = 0.0 ! ! A15 A(4,6,9) 101.8587 -DE/DX = 0.0 ! ! A16 A(4,6,11) 127.3275 -DE/DX = 0.0 ! ! A17 A(7,6,8) 113.8265 -DE/DX = 0.0 ! ! A18 A(7,6,9) 96.3989 -DE/DX = 0.0 ! ! A19 A(7,6,11) 82.2108 -DE/DX = 0.0 ! ! A20 A(8,6,9) 100.5537 -DE/DX = 0.0 ! ! A21 A(6,9,10) 96.4179 -DE/DX = 0.0 ! ! A22 A(6,9,12) 101.8545 -DE/DX = 0.0 ! ! A23 A(10,9,11) 113.8276 -DE/DX = 0.0 ! ! A24 A(10,9,12) 118.8837 -DE/DX = 0.0 ! ! A25 A(11,9,12) 118.9964 -DE/DX = 0.0 ! ! A26 A(8,11,9) 68.8095 -DE/DX = 0.0 ! ! A27 A(4,12,9) 67.5651 -DE/DX = 0.0 ! ! A28 A(4,12,13) 122.505 -DE/DX = 0.0 ! ! A29 A(4,12,14) 67.5637 -DE/DX = 0.0 ! ! A30 A(9,12,13) 118.1861 -DE/DX = 0.0 ! ! A31 A(9,12,14) 120.5205 -DE/DX = 0.0 ! ! A32 A(13,12,14) 118.1865 -DE/DX = 0.0 ! ! A33 A(1,14,12) 101.8587 -DE/DX = 0.0 ! ! A34 A(1,14,15) 96.3989 -DE/DX = 0.0 ! ! A35 A(1,14,16) 100.5537 -DE/DX = 0.0 ! ! A36 A(12,14,15) 118.8905 -DE/DX = 0.0 ! ! A37 A(12,14,16) 119.0093 -DE/DX = 0.0 ! ! A38 A(15,14,16) 113.8265 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 164.4661 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -35.816 -DE/DX = 0.0 ! ! D3 D(2,1,4,12) -79.5363 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 18.0323 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) 177.7503 -DE/DX = 0.0 ! ! D6 D(3,1,4,12) 134.0299 -DE/DX = 0.0 ! ! D7 D(14,1,4,5) -91.279 -DE/DX = 0.0 ! ! D8 D(14,1,4,6) 68.439 -DE/DX = 0.0 ! ! D9 D(14,1,4,12) 24.7186 -DE/DX = 0.0 ! ! D10 D(2,1,14,12) 66.4022 -DE/DX = 0.0 ! ! D11 D(2,1,14,15) -172.2443 -DE/DX = 0.0 ! ! D12 D(2,1,14,16) -56.4978 -DE/DX = 0.0 ! ! D13 D(3,1,14,12) -177.841 -DE/DX = 0.0 ! ! D14 D(3,1,14,15) -56.4875 -DE/DX = 0.0 ! ! D15 D(3,1,14,16) 59.2591 -DE/DX = 0.0 ! ! D16 D(4,1,14,12) -54.949 -DE/DX = 0.0 ! ! D17 D(4,1,14,15) 66.4045 -DE/DX = 0.0 ! ! D18 D(4,1,14,16) -177.849 -DE/DX = 0.0 ! ! D19 D(1,4,6,7) 35.796 -DE/DX = 0.0 ! ! D20 D(1,4,6,8) -177.7365 -DE/DX = 0.0 ! ! D21 D(1,4,6,9) -68.4412 -DE/DX = 0.0 ! ! D22 D(1,4,6,11) -67.2729 -DE/DX = 0.0 ! ! D23 D(5,4,6,7) -164.4861 -DE/DX = 0.0 ! ! D24 D(5,4,6,8) -18.0186 -DE/DX = 0.0 ! ! D25 D(5,4,6,9) 91.2766 -DE/DX = 0.0 ! ! D26 D(5,4,6,11) 92.4449 -DE/DX = 0.0 ! ! D27 D(12,4,6,7) 79.5169 -DE/DX = 0.0 ! ! D28 D(12,4,6,8) -134.0156 -DE/DX = 0.0 ! ! D29 D(12,4,6,9) -24.7203 -DE/DX = 0.0 ! ! D30 D(12,4,6,11) -23.552 -DE/DX = 0.0 ! ! D31 D(1,4,12,9) 180.0 -DE/DX = 0.0 ! ! D32 D(1,4,12,13) 69.9493 -DE/DX = 0.0 ! ! D33 D(1,4,12,14) -40.1011 -DE/DX = 0.0 ! ! D34 D(5,4,12,9) -69.9493 -DE/DX = 0.0 ! ! D35 D(5,4,12,13) 180.0 -DE/DX = 0.0 ! ! D36 D(5,4,12,14) 69.9495 -DE/DX = 0.0 ! ! D37 D(6,4,12,9) 40.1011 -DE/DX = 0.0 ! ! D38 D(6,4,12,13) -69.9495 -DE/DX = 0.0 ! ! D39 D(6,4,12,14) 180.0 -DE/DX = 0.0 ! ! D40 D(4,6,9,10) -66.4022 -DE/DX = 0.0 ! ! D41 D(4,6,9,12) 54.949 -DE/DX = 0.0 ! ! D42 D(7,6,9,10) 172.2443 -DE/DX = 0.0 ! ! D43 D(7,6,9,12) -66.4045 -DE/DX = 0.0 ! ! D44 D(8,6,9,10) 56.4978 -DE/DX = 0.0 ! ! D45 D(8,6,9,12) 177.849 -DE/DX = 0.0 ! ! D46 D(9,8,11,6) 47.1813 -DE/DX = 0.0 ! ! D47 D(10,9,11,8) -80.1891 -DE/DX = 0.0 ! ! D48 D(12,9,11,8) 131.7644 -DE/DX = 0.0 ! ! D49 D(6,9,12,4) -24.7186 -DE/DX = 0.0 ! ! D50 D(6,9,12,13) 91.279 -DE/DX = 0.0 ! ! D51 D(6,9,12,14) -68.439 -DE/DX = 0.0 ! ! D52 D(10,9,12,4) 79.5363 -DE/DX = 0.0 ! ! D53 D(10,9,12,13) -164.4661 -DE/DX = 0.0 ! ! D54 D(10,9,12,14) 35.816 -DE/DX = 0.0 ! ! D55 D(11,9,12,4) -134.0299 -DE/DX = 0.0 ! ! D56 D(11,9,12,13) -18.0323 -DE/DX = 0.0 ! ! D57 D(11,9,12,14) -177.7503 -DE/DX = 0.0 ! ! D58 D(4,12,14,1) 24.7203 -DE/DX = 0.0 ! ! D59 D(4,12,14,15) -79.5169 -DE/DX = 0.0 ! ! D60 D(4,12,14,16) 134.0156 -DE/DX = 0.0 ! ! D61 D(9,12,14,1) 68.4412 -DE/DX = 0.0 ! ! D62 D(9,12,14,15) -35.796 -DE/DX = 0.0 ! ! D63 D(9,12,14,16) 177.7365 -DE/DX = 0.0 ! ! D64 D(13,12,14,1) -91.2766 -DE/DX = 0.0 ! ! D65 D(13,12,14,15) 164.4861 -DE/DX = 0.0 ! ! D66 D(13,12,14,16) 18.0186 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-278|Freq|RHF|3-21G|C6H10|AS12713|10-Nov-201 5|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||o ptfreq_chair_TS_guess_(B)||0,1|C,0.4735635746,0.0203684911,-1.50054097 52|H,0.5068722402,1.088013198,-1.6144346593|H,1.1240659,-0.5091743551, -2.1744557464|C,-0.7180930131,-0.575683724,-1.107201924|H,-0.822427311 4,-1.6383438432,-1.2387988633|C,-1.5594033796,0.0591690929,-0.20218907 4|H,-1.6475805467,1.1291654595,-0.2380802652|H,-2.458316934,-0.4406930 32,0.1137864359|C,-0.4735635746,-0.0203684911,1.5005409752|H,-0.506872 2402,-1.088013198,1.6144346593|H,-1.1240659,0.5091743551,2.1744557464| C,0.7180930131,0.575683724,1.107201924|H,0.8224273114,1.6383438432,1.2 387988633|C,1.5594033796,-0.0591690929,0.202189074|H,1.6475805467,-1.1 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File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 10 13:44:29 2015.