Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5580. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 12-Oct-2015 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.71558 -0.60726 -0.16283 H 1.78389 -0.67189 -1.23436 C 1.59566 -1.79159 0.55206 H 1.52364 -1.78828 1.62362 C 1.75312 0.65499 0.41455 H 1.84702 1.54037 -0.18292 H 1.57135 -2.7428 0.05782 H 1.68897 0.78052 1.47924 C -0.52589 -0.21597 0.47053 H -0.69981 -0.11144 1.52686 C -0.34431 0.94158 -0.27459 H -0.16711 0.89836 -1.33297 C -0.49771 -1.49956 -0.0583 H -0.64388 -2.36257 0.56099 H -0.37534 1.91107 0.18234 H -0.32817 -1.66473 -1.10588 Add virtual bond connecting atoms C11 and C5 Dist= 4.21D+00. Add virtual bond connecting atoms C11 and H6 Dist= 4.30D+00. Add virtual bond connecting atoms C13 and C3 Dist= 4.16D+00. Add virtual bond connecting atoms H14 and C3 Dist= 4.37D+00. Add virtual bond connecting atoms H14 and H7 Dist= 4.35D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0756 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3885 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.3885 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.074 calculate D2E/DX2 analytically ! ! R5 R(3,7) 1.0722 calculate D2E/DX2 analytically ! ! R6 R(3,13) 2.2 calculate D2E/DX2 analytically ! ! R7 R(3,14) 2.3112 calculate D2E/DX2 analytically ! ! R8 R(5,6) 1.0722 calculate D2E/DX2 analytically ! ! R9 R(5,8) 1.074 calculate D2E/DX2 analytically ! ! R10 R(5,11) 2.2263 calculate D2E/DX2 analytically ! ! R11 R(6,11) 2.2735 calculate D2E/DX2 analytically ! ! R12 R(7,14) 2.3033 calculate D2E/DX2 analytically ! ! R13 R(9,10) 1.0756 calculate D2E/DX2 analytically ! ! R14 R(9,11) 1.3885 calculate D2E/DX2 analytically ! ! R15 R(9,13) 1.3885 calculate D2E/DX2 analytically ! ! R16 R(11,12) 1.074 calculate D2E/DX2 analytically ! ! R17 R(11,15) 1.0722 calculate D2E/DX2 analytically ! ! R18 R(13,14) 1.0722 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.074 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 117.8473 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 117.8473 calculate D2E/DX2 analytically ! ! A3 A(3,1,5) 124.3054 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 121.1212 calculate D2E/DX2 analytically ! ! A5 A(1,3,7) 121.4197 calculate D2E/DX2 analytically ! ! A6 A(1,3,13) 79.9869 calculate D2E/DX2 analytically ! ! A7 A(1,3,14) 107.241 calculate D2E/DX2 analytically ! ! A8 A(4,3,7) 117.4591 calculate D2E/DX2 analytically ! ! A9 A(4,3,13) 102.2741 calculate D2E/DX2 analytically ! ! A10 A(4,3,14) 86.0963 calculate D2E/DX2 analytically ! ! A11 A(7,3,13) 88.1838 calculate D2E/DX2 analytically ! ! A12 A(1,5,6) 121.4197 calculate D2E/DX2 analytically ! ! A13 A(1,5,8) 121.1212 calculate D2E/DX2 analytically ! ! A14 A(1,5,11) 87.87 calculate D2E/DX2 analytically ! ! A15 A(6,5,8) 117.4591 calculate D2E/DX2 analytically ! ! A16 A(8,5,11) 103.6236 calculate D2E/DX2 analytically ! ! A17 A(10,9,11) 117.8473 calculate D2E/DX2 analytically ! ! A18 A(10,9,13) 117.8473 calculate D2E/DX2 analytically ! ! A19 A(11,9,13) 124.3054 calculate D2E/DX2 analytically ! ! A20 A(5,11,9) 81.3603 calculate D2E/DX2 analytically ! ! A21 A(5,11,12) 98.3037 calculate D2E/DX2 analytically ! ! A22 A(5,11,15) 90.6728 calculate D2E/DX2 analytically ! ! A23 A(6,11,9) 108.9027 calculate D2E/DX2 analytically ! ! A24 A(6,11,12) 83.7596 calculate D2E/DX2 analytically ! ! A25 A(6,11,15) 76.8539 calculate D2E/DX2 analytically ! ! A26 A(9,11,12) 121.1212 calculate D2E/DX2 analytically ! ! A27 A(9,11,15) 121.4197 calculate D2E/DX2 analytically ! ! A28 A(12,11,15) 117.4591 calculate D2E/DX2 analytically ! ! A29 A(3,13,9) 92.0835 calculate D2E/DX2 analytically ! ! A30 A(3,13,16) 95.7385 calculate D2E/DX2 analytically ! ! A31 A(9,13,14) 121.4197 calculate D2E/DX2 analytically ! ! A32 A(9,13,16) 121.1212 calculate D2E/DX2 analytically ! ! A33 A(14,13,16) 117.4591 calculate D2E/DX2 analytically ! ! A34 A(7,14,13) 82.8525 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 180.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,7) 0.0 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,13) -81.6296 calculate D2E/DX2 analytically ! ! D4 D(2,1,3,14) -84.0249 calculate D2E/DX2 analytically ! ! D5 D(5,1,3,4) 0.0 calculate D2E/DX2 analytically ! ! D6 D(5,1,3,7) 180.0 calculate D2E/DX2 analytically ! ! D7 D(5,1,3,13) 98.3704 calculate D2E/DX2 analytically ! ! D8 D(5,1,3,14) 95.9751 calculate D2E/DX2 analytically ! ! D9 D(2,1,5,6) 0.0 calculate D2E/DX2 analytically ! ! D10 D(2,1,5,8) 180.0 calculate D2E/DX2 analytically ! ! D11 D(2,1,5,11) 75.3522 calculate D2E/DX2 analytically ! ! D12 D(3,1,5,6) 180.0 calculate D2E/DX2 analytically ! ! D13 D(3,1,5,8) 0.0 calculate D2E/DX2 analytically ! ! D14 D(3,1,5,11) -104.6478 calculate D2E/DX2 analytically ! ! D15 D(1,3,13,9) -53.5776 calculate D2E/DX2 analytically ! ! D16 D(1,3,13,16) 67.9866 calculate D2E/DX2 analytically ! ! D17 D(4,3,13,9) 66.337 calculate D2E/DX2 analytically ! ! D18 D(4,3,13,16) -172.0988 calculate D2E/DX2 analytically ! ! D19 D(7,3,13,9) -175.9372 calculate D2E/DX2 analytically ! ! D20 D(7,3,13,16) -54.373 calculate D2E/DX2 analytically ! ! D21 D(1,5,11,9) 56.6038 calculate D2E/DX2 analytically ! ! D22 D(1,5,11,12) -63.8035 calculate D2E/DX2 analytically ! ! D23 D(1,5,11,15) 178.3083 calculate D2E/DX2 analytically ! ! D24 D(8,5,11,9) -64.9411 calculate D2E/DX2 analytically ! ! D25 D(8,5,11,12) 174.6515 calculate D2E/DX2 analytically ! ! D26 D(8,5,11,15) 56.7634 calculate D2E/DX2 analytically ! ! D27 D(13,7,14,3) -60.3021 calculate D2E/DX2 analytically ! ! D28 D(10,9,11,5) 85.4746 calculate D2E/DX2 analytically ! ! D29 D(10,9,11,6) 85.841 calculate D2E/DX2 analytically ! ! D30 D(10,9,11,12) 180.0 calculate D2E/DX2 analytically ! ! D31 D(10,9,11,15) 0.0 calculate D2E/DX2 analytically ! ! D32 D(13,9,11,5) -94.5254 calculate D2E/DX2 analytically ! ! D33 D(13,9,11,6) -94.159 calculate D2E/DX2 analytically ! ! D34 D(13,9,11,12) 0.0 calculate D2E/DX2 analytically ! ! D35 D(13,9,11,15) 180.0 calculate D2E/DX2 analytically ! ! D36 D(10,9,13,3) -82.0193 calculate D2E/DX2 analytically ! ! D37 D(10,9,13,14) 0.0 calculate D2E/DX2 analytically ! ! D38 D(10,9,13,16) 180.0 calculate D2E/DX2 analytically ! ! D39 D(11,9,13,3) 97.9807 calculate D2E/DX2 analytically ! ! D40 D(11,9,13,14) 180.0 calculate D2E/DX2 analytically ! ! D41 D(11,9,13,16) 0.0 calculate D2E/DX2 analytically ! ! D42 D(9,13,14,7) -112.2186 calculate D2E/DX2 analytically ! ! D43 D(16,13,14,7) 67.7814 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 1.715581 -0.607264 -0.162830 2 1 0 1.783887 -0.671886 -1.234356 3 6 0 1.595659 -1.791588 0.552057 4 1 0 1.523635 -1.788283 1.623617 5 6 0 1.753124 0.654994 0.414546 6 1 0 1.847024 1.540368 -0.182918 7 1 0 1.571352 -2.742801 0.057819 8 1 0 1.688968 0.780522 1.479237 9 6 0 -0.525887 -0.215965 0.470525 10 1 0 -0.699813 -0.111443 1.526856 11 6 0 -0.344312 0.941577 -0.274588 12 1 0 -0.167107 0.898363 -1.332969 13 6 0 -0.497708 -1.499561 -0.058299 14 1 0 -0.643884 -2.362567 0.560992 15 1 0 -0.375337 1.911073 0.182341 16 1 0 -0.328166 -1.664727 -1.105876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075644 0.000000 3 C 1.388549 2.116704 0.000000 4 H 2.150126 3.079300 1.073983 0.000000 5 C 1.388549 2.116704 2.455497 2.735712 0.000000 6 H 2.151745 2.450220 3.421302 3.801062 1.072226 7 H 2.151745 2.450220 1.072226 1.834422 3.421302 8 H 2.150126 3.079300 2.735712 2.578166 1.073983 9 C 2.361871 2.906810 2.643897 2.828842 2.440409 10 H 2.989148 3.755949 3.007043 2.786553 2.800279 11 C 2.579643 2.837896 3.452104 3.813732 2.226269 12 H 2.679674 2.506349 3.727801 4.337981 2.607743 13 C 2.388675 2.697005 2.200000 2.645380 3.151497 14 H 3.028544 3.460600 2.311200 2.481353 3.856523 15 H 3.291367 3.652527 4.210844 4.400978 2.482338 16 H 2.486858 2.337308 2.542820 3.300692 3.467644 6 7 8 9 10 6 H 0.000000 7 H 4.298778 0.000000 8 H 1.834422 3.801062 0.000000 9 C 3.023640 3.309629 2.629842 0.000000 10 H 3.483990 3.773633 2.550322 1.075644 0.000000 11 C 2.273523 4.165922 2.689993 1.388549 2.116704 12 H 2.406556 4.267858 3.371558 2.150126 3.079300 13 C 3.841154 2.416639 3.513452 1.388549 2.116704 14 H 4.689448 2.303266 4.020495 2.151745 2.450220 15 H 2.282481 5.046152 2.687273 2.151745 2.450220 16 H 3.981951 2.474793 4.090339 2.150126 3.079300 11 12 13 14 15 11 C 0.000000 12 H 1.073983 0.000000 13 C 2.455497 2.735712 0.000000 14 H 3.421302 3.801062 1.072226 0.000000 15 H 1.072226 1.834422 3.421302 4.298778 0.000000 16 H 2.735712 2.578166 1.073983 1.834422 3.801062 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.560452 0.911153 -0.447318 2 1 0 0.524183 0.877746 -1.521831 3 6 0 1.678880 0.379453 0.180759 4 1 0 1.769814 0.385186 1.250871 5 6 0 -0.514237 1.483142 0.220470 6 1 0 -1.355871 1.880380 -0.311997 7 1 0 2.483563 -0.051821 -0.381518 8 1 0 -0.532864 1.544012 1.292565 9 6 0 -0.593561 -0.945438 0.446974 10 1 0 -0.636427 -0.993977 1.520667 11 6 0 -1.667047 -0.369853 -0.219656 12 1 0 -1.679236 -0.294176 -1.290900 13 6 0 0.531623 -1.462485 -0.181271 14 1 0 1.335029 -1.897317 0.380091 15 1 0 -2.514127 0.015526 0.312891 16 1 0 0.629273 -1.441392 -1.250598 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7259904 4.0413191 2.5895060 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 233.7683282754 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.81D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724710. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.531758646 A.U. after 14 cycles NFock= 14 Conv=0.34D-08 -V/T= 2.0010 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4701065. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 7.73D-02 1.32D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.07D-03 2.55D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.16D-05 1.89D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.17D-07 9.03D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.00D-09 9.45D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.79D-11 6.40D-07. 32 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.55D-14 3.62D-08. 1 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 3.27D-16 2.86D-09. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 303 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17994 -11.17799 -11.16254 -11.15989 -11.15606 Alpha occ. eigenvalues -- -11.15225 -1.10954 -1.02284 -0.95496 -0.87171 Alpha occ. eigenvalues -- -0.76501 -0.76049 -0.65023 -0.63803 -0.61377 Alpha occ. eigenvalues -- -0.58524 -0.54622 -0.51477 -0.51374 -0.49649 Alpha occ. eigenvalues -- -0.49358 -0.28457 -0.25900 Alpha virt. eigenvalues -- 0.12460 0.20788 0.26101 0.26525 0.27471 Alpha virt. eigenvalues -- 0.30032 0.32026 0.33739 0.36506 0.37850 Alpha virt. eigenvalues -- 0.38136 0.38252 0.43767 0.52598 0.55125 Alpha virt. eigenvalues -- 0.57295 0.61952 0.87708 0.88071 0.92301 Alpha virt. eigenvalues -- 0.94453 0.96623 1.01430 1.03825 1.06545 Alpha virt. eigenvalues -- 1.06936 1.08812 1.10165 1.15336 1.18882 Alpha virt. eigenvalues -- 1.22537 1.29343 1.30026 1.32759 1.35188 Alpha virt. eigenvalues -- 1.35398 1.38426 1.41290 1.42117 1.42785 Alpha virt. eigenvalues -- 1.47832 1.56068 1.58616 1.65845 1.75815 Alpha virt. eigenvalues -- 1.82231 1.85002 2.09768 2.20946 2.32744 Alpha virt. eigenvalues -- 2.63414 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.456382 0.405762 0.467790 -0.050675 0.490311 -0.046745 2 H 0.405762 0.449449 -0.039737 0.001834 -0.037649 -0.001315 3 C 0.467790 -0.039737 5.337339 0.395741 -0.092198 0.002422 4 H -0.050675 0.001834 0.395741 0.455507 0.001751 0.000008 5 C 0.490311 -0.037649 -0.092198 0.001751 5.396095 0.396415 6 H -0.046745 -0.001315 0.002422 0.000008 0.396415 0.457776 7 H -0.046692 -0.001249 0.392230 -0.020298 0.002428 -0.000045 8 H -0.052607 0.001870 0.001435 0.001456 0.399559 -0.020168 9 C -0.185952 0.000623 -0.062156 0.000251 -0.101815 -0.001294 10 H 0.000901 0.000027 0.000884 0.000459 0.000831 0.000055 11 C -0.067332 0.000557 -0.009326 0.000194 0.027127 -0.011012 12 H -0.000983 0.000819 0.000248 0.000004 -0.008234 -0.000548 13 C -0.107600 -0.000448 0.033619 -0.006402 -0.031014 0.000271 14 H -0.000800 0.000103 -0.009348 -0.000360 0.000222 -0.000001 15 H 0.000934 0.000037 -0.000007 0.000001 -0.005909 -0.001796 16 H -0.004147 0.000478 -0.011855 0.000446 0.000875 -0.000012 7 8 9 10 11 12 1 C -0.046692 -0.052607 -0.185952 0.000901 -0.067332 -0.000983 2 H -0.001249 0.001870 0.000623 0.000027 0.000557 0.000819 3 C 0.392230 0.001435 -0.062156 0.000884 -0.009326 0.000248 4 H -0.020298 0.001456 0.000251 0.000459 0.000194 0.000004 5 C 0.002428 0.399559 -0.101815 0.000831 0.027127 -0.008234 6 H -0.000045 -0.020168 -0.001294 0.000055 -0.011012 -0.000548 7 H 0.451670 0.000013 0.000955 0.000016 0.000012 -0.000001 8 H 0.000013 0.465085 -0.000881 0.000361 -0.006187 0.000345 9 C 0.000955 -0.000881 5.432552 0.406107 0.478454 -0.051054 10 H 0.000016 0.000361 0.406107 0.447943 -0.038830 0.001824 11 C 0.000012 -0.006187 0.478454 -0.038830 5.340696 0.395596 12 H -0.000001 0.000345 -0.051054 0.001824 0.395596 0.459116 13 C -0.008724 0.000710 0.478790 -0.037359 -0.094974 0.001966 14 H -0.001817 -0.000002 -0.045060 -0.001412 0.002433 0.000010 15 H 0.000000 0.000044 -0.045274 -0.001353 0.391168 -0.020586 16 H -0.000043 -0.000002 -0.052692 0.001856 0.001831 0.001381 13 14 15 16 1 C -0.107600 -0.000800 0.000934 -0.004147 2 H -0.000448 0.000103 0.000037 0.000478 3 C 0.033619 -0.009348 -0.000007 -0.011855 4 H -0.006402 -0.000360 0.000001 0.000446 5 C -0.031014 0.000222 -0.005909 0.000875 6 H 0.000271 -0.000001 -0.001796 -0.000012 7 H -0.008724 -0.001817 0.000000 -0.000043 8 H 0.000710 -0.000002 0.000044 -0.000002 9 C 0.478790 -0.045060 -0.045274 -0.052692 10 H -0.037359 -0.001412 -0.001353 0.001856 11 C -0.094974 0.002433 0.391168 0.001831 12 H 0.001966 0.000010 -0.020586 0.001381 13 C 5.424045 0.394779 0.002406 0.400577 14 H 0.394779 0.452195 -0.000043 -0.020021 15 H 0.002406 -0.000043 0.447875 0.000014 16 H 0.400577 -0.020021 0.000014 0.469102 Mulliken charges: 1 1 C -0.258547 2 H 0.218837 3 C -0.407082 4 H 0.220082 5 C -0.438797 6 H 0.225989 7 H 0.231544 8 H 0.208969 9 C -0.251553 10 H 0.217688 11 C -0.410409 12 H 0.220098 13 C -0.450642 14 H 0.229123 15 H 0.232488 16 H 0.212212 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.039710 3 C 0.044545 5 C -0.003839 9 C -0.033865 11 C 0.042177 13 C -0.009308 APT charges: 1 1 C -0.450550 2 H 0.422556 3 C -0.849641 4 H 0.403888 5 C -0.879186 6 H 0.468196 7 H 0.502373 8 H 0.392203 9 C -0.484962 10 H 0.440249 11 C -0.845039 12 H 0.384227 13 C -0.872468 14 H 0.480938 15 H 0.519348 16 H 0.367869 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.027995 3 C 0.056620 5 C -0.018787 9 C -0.044713 11 C 0.058536 13 C -0.023661 Electronic spatial extent (au): = 555.7302 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0014 Y= -0.0079 Z= 0.0119 Tot= 0.0144 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.7315 YY= -46.3644 ZZ= -35.6628 XY= -4.7373 XZ= 0.5180 YZ= 0.4671 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.8547 YY= -6.7782 ZZ= 3.9234 XY= -4.7373 XZ= 0.5180 YZ= 0.4671 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.4034 YYY= -0.0895 ZZZ= 0.0908 XYY= 0.1378 XXY= -0.0201 XXZ= 0.2893 XZZ= 0.1094 YZZ= 0.0593 YYZ= 0.9164 XYZ= 0.4063 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -340.0496 YYYY= -350.8770 ZZZZ= -91.9150 XXXY= -20.9383 XXXZ= -1.3053 YYYX= -18.5914 YYYZ= 0.3514 ZZZX= 1.3155 ZZZY= 1.3106 XXYY= -116.2965 XXZZ= -72.5302 YYZZ= -67.3442 XXYZ= 0.2512 YYXZ= 2.1774 ZZXY= -2.2210 N-N= 2.337683282754D+02 E-N=-1.005757994116D+03 KE= 2.312955485317D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 83.754 -6.830 65.238 4.379 6.534 50.886 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.114599666 0.000591952 0.019059187 2 1 -0.000571013 0.000046048 0.001246017 3 6 -0.023468242 0.026681142 -0.028528349 4 1 0.003952064 -0.000195540 -0.000862074 5 6 -0.008187079 -0.020145603 -0.028771782 6 1 0.016472826 -0.002159678 0.001312273 7 1 0.011661980 0.000163745 0.001028322 8 1 0.002734174 0.000662737 -0.001384911 9 6 -0.105408842 0.006056963 -0.021270796 10 1 0.001061706 0.000072049 -0.000796298 11 6 0.015031120 -0.027970297 0.034544246 12 1 -0.005483987 0.000953428 0.000427081 13 6 0.012023561 0.014875784 0.026854097 14 1 -0.015858107 0.001890234 -0.002335247 15 1 -0.009662390 -0.000537893 -0.001504176 16 1 -0.008897435 -0.000985071 0.000982410 ------------------------------------------------------------------- Cartesian Forces: Max 0.114599666 RMS 0.026091189 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.029389898 RMS 0.011189508 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 --- -0.07263 -0.00674 0.00900 0.01226 0.01333 Eigenvalues --- 0.01448 0.01626 0.01901 0.02061 0.02532 Eigenvalues --- 0.02918 0.03001 0.03471 0.03639 0.03984 Eigenvalues --- 0.06135 0.06713 0.07139 0.07468 0.07589 Eigenvalues --- 0.08049 0.09487 0.10895 0.13154 0.13870 Eigenvalues --- 0.14636 0.15043 0.18240 0.32551 0.34556 Eigenvalues --- 0.37736 0.38442 0.39052 0.39167 0.39715 Eigenvalues --- 0.39826 0.39884 0.39978 0.40408 0.43219 Eigenvalues --- 0.47095 0.53527 Eigenvectors required to have negative eigenvalues: R10 R6 D12 D9 D40 1 0.46618 -0.40113 0.28192 0.25979 0.24700 D37 D42 D2 R15 R3 1 0.20785 -0.17670 0.16401 0.15082 -0.15024 RFO step: Lambda0=6.044901291D-08 Lambda=-6.74719625D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.491 Iteration 1 RMS(Cart)= 0.05591375 RMS(Int)= 0.00332960 Iteration 2 RMS(Cart)= 0.00274093 RMS(Int)= 0.00185786 Iteration 3 RMS(Cart)= 0.00001504 RMS(Int)= 0.00185784 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00185784 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03267 -0.00128 0.00000 -0.00177 -0.00177 2.03090 R2 2.62398 -0.02056 0.00000 0.00184 0.00280 2.62678 R3 2.62398 -0.02840 0.00000 -0.01862 -0.01817 2.60581 R4 2.02953 -0.00113 0.00000 -0.00275 -0.00275 2.02678 R5 2.02621 -0.00457 0.00000 -0.00164 -0.00232 2.02389 R6 4.15740 0.02282 0.00000 -0.09197 -0.08929 4.06811 R7 4.36754 0.01912 0.00000 0.04154 0.04068 4.40821 R8 2.02621 -0.01153 0.00000 -0.00954 -0.00835 2.01787 R9 2.02953 -0.00146 0.00000 -0.00148 -0.00148 2.02806 R10 4.20704 0.02554 0.00000 -0.07842 -0.07516 4.13188 R11 4.29634 0.02899 0.00000 0.11001 0.10622 4.40256 R12 4.35254 0.01293 0.00000 0.05536 0.05413 4.40667 R13 2.03267 -0.00095 0.00000 -0.00146 -0.00146 2.03121 R14 2.62398 -0.02011 0.00000 -0.00705 -0.00801 2.61596 R15 2.62398 -0.01843 0.00000 -0.00850 -0.00897 2.61501 R16 2.02953 -0.00136 0.00000 -0.00309 -0.00309 2.02645 R17 2.02621 -0.00085 0.00000 0.00095 0.00095 2.02716 R18 2.02621 -0.01175 0.00000 -0.00904 -0.00876 2.01745 R19 2.02953 -0.00221 0.00000 -0.00164 -0.00164 2.02789 A1 2.05682 0.00064 0.00000 0.01878 0.01888 2.07571 A2 2.05682 0.00076 0.00000 0.03169 0.03178 2.08861 A3 2.16954 -0.00140 0.00000 -0.05047 -0.05423 2.11531 A4 2.11396 0.00174 0.00000 0.00357 0.00251 2.11647 A5 2.11917 -0.00216 0.00000 -0.00255 -0.00562 2.11355 A6 1.39603 0.01892 0.00000 0.09759 0.10226 1.49830 A7 1.87171 0.01419 0.00000 0.09841 0.10059 1.97229 A8 2.05005 0.00041 0.00000 -0.00102 -0.00133 2.04872 A9 1.78502 -0.01045 0.00000 -0.05238 -0.05397 1.73105 A10 1.50266 -0.00472 0.00000 -0.02492 -0.02503 1.47764 A11 1.53910 -0.00135 0.00000 0.03563 0.03522 1.57432 A12 2.11917 0.00047 0.00000 0.02648 0.02387 2.14304 A13 2.11396 0.00201 0.00000 -0.00265 -0.00385 2.11011 A14 1.53362 0.00715 0.00000 0.05117 0.05664 1.59027 A15 2.05005 -0.00248 0.00000 -0.02383 -0.02395 2.02609 A16 1.80857 -0.01391 0.00000 -0.06380 -0.06603 1.74254 A17 2.05682 0.00301 0.00000 0.01422 0.01532 2.07214 A18 2.05682 0.00343 0.00000 0.02051 0.02168 2.07851 A19 2.16954 -0.00644 0.00000 -0.03473 -0.03907 2.13047 A20 1.42001 0.01663 0.00000 0.07819 0.08099 1.50100 A21 1.71572 -0.00879 0.00000 -0.03529 -0.03658 1.67915 A22 1.58254 0.00382 0.00000 0.03778 0.03745 1.61999 A23 1.90071 0.01068 0.00000 0.07250 0.07308 1.97379 A24 1.46188 -0.00495 0.00000 -0.01411 -0.01298 1.44890 A25 1.34135 0.00628 0.00000 0.02272 0.02166 1.36301 A26 2.11396 0.00240 0.00000 0.00698 0.00516 2.11912 A27 2.11917 -0.00238 0.00000 -0.00612 -0.00798 2.11120 A28 2.05005 -0.00002 0.00000 -0.00086 -0.00130 2.04875 A29 1.60716 0.00371 0.00000 0.02917 0.03147 1.63863 A30 1.67095 -0.00517 0.00000 -0.01728 -0.01799 1.65297 A31 2.11917 0.00337 0.00000 0.02087 0.01880 2.13797 A32 2.11396 0.00252 0.00000 0.00194 0.00075 2.11471 A33 2.05005 -0.00589 0.00000 -0.02281 -0.02317 2.02688 A34 1.44605 0.00432 0.00000 -0.03350 -0.03255 1.41350 D1 3.14159 -0.00035 0.00000 -0.03912 -0.04074 3.10085 D2 0.00000 0.00943 0.00000 0.06253 0.06313 0.06313 D3 -1.42471 -0.00170 0.00000 -0.04378 -0.04327 -1.46797 D4 -1.46651 0.00359 0.00000 -0.00542 -0.00502 -1.47153 D5 0.00000 -0.01904 0.00000 -0.13186 -0.13164 -0.13164 D6 3.14159 -0.00926 0.00000 -0.03021 -0.02777 3.11383 D7 1.71689 -0.02039 0.00000 -0.13653 -0.13416 1.58272 D8 1.67508 -0.01510 0.00000 -0.09816 -0.09591 1.57917 D9 0.00000 0.00037 0.00000 -0.06420 -0.06670 -0.06670 D10 3.14159 -0.00100 0.00000 0.03087 0.03236 -3.10923 D11 1.31514 0.01071 0.00000 0.07467 0.07556 1.39070 D12 3.14159 0.01906 0.00000 0.02855 0.02486 -3.11674 D13 0.00000 0.01769 0.00000 0.12361 0.12392 0.12392 D14 -1.82645 0.02939 0.00000 0.16741 0.16712 -1.65933 D15 -0.93511 -0.00771 0.00000 -0.06800 -0.06404 -0.99914 D16 1.18659 -0.00519 0.00000 -0.06375 -0.06101 1.12558 D17 1.15780 -0.00227 0.00000 -0.04565 -0.04470 1.11310 D18 -3.00369 0.00025 0.00000 -0.04140 -0.04167 -3.04536 D19 -3.07068 -0.00298 0.00000 -0.04264 -0.04330 -3.11399 D20 -0.94899 -0.00046 0.00000 -0.03839 -0.04027 -0.98926 D21 0.98792 0.00674 0.00000 0.05703 0.05231 1.04023 D22 -1.11358 0.00218 0.00000 0.04049 0.03850 -1.07508 D23 3.11207 0.00234 0.00000 0.03808 0.03754 -3.13358 D24 -1.13344 0.00425 0.00000 0.05309 0.05052 -1.08292 D25 3.04824 -0.00031 0.00000 0.03655 0.03671 3.08495 D26 0.99071 -0.00015 0.00000 0.03414 0.03575 1.02646 D27 -1.05247 0.00332 0.00000 0.08576 0.08590 -0.96657 D28 1.49181 0.00235 0.00000 0.03742 0.03698 1.52879 D29 1.49821 0.00010 0.00000 0.01068 0.00930 1.50750 D30 3.14159 0.00167 0.00000 0.04172 0.04242 -3.09918 D31 0.00000 -0.01306 0.00000 -0.05757 -0.05755 -0.05755 D32 -1.64978 0.01972 0.00000 0.10836 0.10673 -1.54305 D33 -1.64339 0.01747 0.00000 0.08162 0.07905 -1.56434 D34 0.00000 0.01904 0.00000 0.11266 0.11217 0.11217 D35 3.14159 0.00431 0.00000 0.01336 0.01220 -3.12939 D36 -1.43151 -0.00487 0.00000 -0.04442 -0.04536 -1.47687 D37 0.00000 -0.00106 0.00000 0.04990 0.05123 0.05123 D38 3.14159 -0.00138 0.00000 -0.04230 -0.04374 3.09786 D39 1.71009 -0.02224 0.00000 -0.11536 -0.11536 1.59472 D40 3.14159 -0.01843 0.00000 -0.02104 -0.01877 3.12283 D41 0.00000 -0.01874 0.00000 -0.11324 -0.11373 -0.11373 D42 -1.95858 -0.00069 0.00000 -0.05463 -0.05768 -2.01626 D43 1.18301 -0.00039 0.00000 0.03432 0.03283 1.21583 Item Value Threshold Converged? Maximum Force 0.029390 0.000450 NO RMS Force 0.011190 0.000300 NO Maximum Displacement 0.272813 0.001800 NO RMS Displacement 0.056863 0.001200 NO Predicted change in Energy=-3.752279D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.798272 -0.599272 -0.219909 2 1 0 1.928254 -0.682969 -1.283438 3 6 0 1.566205 -1.751691 0.521885 4 1 0 1.467991 -1.716230 1.589316 5 6 0 1.758142 0.647997 0.366747 6 1 0 1.910495 1.550708 -0.182905 7 1 0 1.572862 -2.717781 0.059653 8 1 0 1.658808 0.753983 1.430074 9 6 0 -0.584500 -0.226055 0.518255 10 1 0 -0.792303 -0.116539 1.567144 11 6 0 -0.328663 0.909244 -0.231379 12 1 0 -0.154250 0.853833 -1.287997 13 6 0 -0.501137 -1.497336 -0.021933 14 1 0 -0.680598 -2.378156 0.554002 15 1 0 -0.387724 1.885891 0.208413 16 1 0 -0.334836 -1.644814 -1.071775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074707 0.000000 3 C 1.390030 2.128952 0.000000 4 H 2.151738 3.087424 1.072526 0.000000 5 C 1.378933 2.126857 2.412345 2.677393 0.000000 6 H 2.153225 2.490140 3.394275 3.742921 1.067809 7 H 2.148731 2.463871 1.070997 1.831386 3.384834 8 H 2.138502 3.082301 2.666793 2.482684 1.073203 9 C 2.522257 3.125508 2.636875 2.753273 2.504974 10 H 3.183971 3.980966 3.054316 2.769193 2.920657 11 C 2.607606 2.955612 3.352388 3.665516 2.186495 12 H 2.657945 2.588166 3.608933 4.185191 2.537280 13 C 2.476489 2.855964 2.152751 2.553724 3.139725 14 H 3.147723 3.613302 2.332726 2.475167 3.891030 15 H 3.337376 3.766751 4.141027 4.280870 2.482376 16 H 2.523685 2.468101 2.482968 3.215072 3.421533 6 7 8 9 10 6 H 0.000000 7 H 4.288686 0.000000 8 H 1.816540 3.733442 0.000000 9 C 3.142214 3.327646 2.612339 0.000000 10 H 3.625948 3.825310 2.604715 1.074869 0.000000 11 C 2.329732 4.105583 2.595105 1.384307 2.121763 12 H 2.443366 4.189929 3.268801 2.147980 3.082298 13 C 3.890046 2.407824 3.441239 1.383802 2.125216 14 H 4.763692 2.331910 4.006322 2.154542 2.480695 15 H 2.355268 5.005979 2.638554 2.143604 2.453479 16 H 4.005366 2.463878 3.998511 2.145555 3.083633 11 12 13 14 15 11 C 0.000000 12 H 1.072349 0.000000 13 C 2.421827 2.692814 0.000000 14 H 3.398188 3.757094 1.067591 0.000000 15 H 1.072727 1.832729 3.392956 4.288042 0.000000 16 H 2.688776 2.514478 1.073115 1.816726 3.756003 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.651293 0.980353 -0.425264 2 1 0 0.693508 1.067795 -1.495576 3 6 0 1.639656 0.254769 0.229600 4 1 0 1.654897 0.174327 1.298997 5 6 0 -0.429839 1.494007 0.259404 6 1 0 -1.214427 2.035764 -0.221363 7 1 0 2.465572 -0.164912 -0.307769 8 1 0 -0.478377 1.443925 1.330338 9 6 0 -0.675428 -0.994154 0.413136 10 1 0 -0.776420 -1.139730 1.473302 11 6 0 -1.638642 -0.254821 -0.251629 12 1 0 -1.601388 -0.115062 -1.314179 13 6 0 0.450231 -1.480103 -0.228467 14 1 0 1.205495 -2.036621 0.281058 15 1 0 -2.499108 0.122775 0.265830 16 1 0 0.566623 -1.388564 -1.291316 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6170149 4.1105725 2.5912636 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 233.6312469286 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.55D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\chair_ts_guess_b.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999160 -0.026751 0.012167 0.028570 Ang= -4.70 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724672. 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) = -231.568371863 A.U. after 13 cycles NFock= 13 Conv=0.58D-08 -V/T= 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.078633989 -0.002860397 0.023435308 2 1 0.000237336 0.000315195 0.000975293 3 6 -0.024655612 0.018924410 -0.031439565 4 1 0.005122922 -0.000343739 -0.000238320 5 6 -0.012907051 -0.008122146 -0.024948564 6 1 0.014627248 0.000480292 -0.001553868 7 1 0.010805475 -0.001804022 0.001831230 8 1 0.003749705 -0.000409067 -0.000524513 9 6 -0.075055800 0.005499931 -0.021672963 10 1 0.000333225 -0.000203381 -0.000629594 11 6 0.016237699 -0.018581794 0.033173754 12 1 -0.005997066 0.000828356 -0.000186859 13 6 0.020952571 0.006095913 0.023525128 14 1 -0.015738396 -0.000691999 0.000809131 15 1 -0.007546773 0.000221294 -0.002396792 16 1 -0.008799473 0.000651156 -0.000158804 ------------------------------------------------------------------- Cartesian Forces: Max 0.078633989 RMS 0.020016267 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021649615 RMS 0.007644231 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 --- -0.07253 0.00156 0.00894 0.01229 0.01334 Eigenvalues --- 0.01448 0.01628 0.01900 0.02045 0.02530 Eigenvalues --- 0.02919 0.02997 0.03465 0.03647 0.04026 Eigenvalues --- 0.06125 0.06691 0.07120 0.07432 0.07573 Eigenvalues --- 0.08082 0.09472 0.10812 0.13191 0.13920 Eigenvalues --- 0.14585 0.14974 0.18039 0.32498 0.34518 Eigenvalues --- 0.37713 0.38409 0.39053 0.39159 0.39713 Eigenvalues --- 0.39825 0.39885 0.39975 0.40407 0.43178 Eigenvalues --- 0.47134 0.53567 Eigenvectors required to have negative eigenvalues: R10 R6 D12 D9 D40 1 -0.46172 0.40340 -0.28505 -0.26064 -0.24928 D37 D42 D2 R15 R3 1 -0.21012 0.17811 -0.16585 -0.14906 0.14854 RFO step: Lambda0=8.106160094D-06 Lambda=-4.66230525D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.688 Iteration 1 RMS(Cart)= 0.05175524 RMS(Int)= 0.00252029 Iteration 2 RMS(Cart)= 0.00196548 RMS(Int)= 0.00159345 Iteration 3 RMS(Cart)= 0.00000553 RMS(Int)= 0.00159345 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00159345 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03090 -0.00096 0.00000 -0.00111 -0.00111 2.02980 R2 2.62678 -0.01161 0.00000 -0.00195 -0.00146 2.62531 R3 2.60581 -0.01456 0.00000 -0.00871 -0.00887 2.59694 R4 2.02678 -0.00072 0.00000 -0.00182 -0.00182 2.02496 R5 2.02389 -0.00211 0.00000 -0.00047 -0.00095 2.02294 R6 4.06811 0.01179 0.00000 -0.06630 -0.06430 4.00381 R7 4.40821 0.01278 0.00000 0.06033 0.05959 4.46780 R8 2.01787 -0.00590 0.00000 -0.00375 -0.00263 2.01524 R9 2.02806 -0.00091 0.00000 -0.00127 -0.00127 2.02679 R10 4.13188 0.01463 0.00000 -0.05822 -0.05573 4.07615 R11 4.40256 0.02109 0.00000 0.13428 0.13146 4.53401 R12 4.40667 0.01014 0.00000 0.08824 0.08730 4.49398 R13 2.03121 -0.00070 0.00000 -0.00119 -0.00119 2.03002 R14 2.61596 -0.01135 0.00000 -0.00644 -0.00693 2.60903 R15 2.61501 -0.00865 0.00000 -0.00521 -0.00507 2.60994 R16 2.02645 -0.00083 0.00000 -0.00214 -0.00214 2.02430 R17 2.02716 -0.00037 0.00000 0.00092 0.00092 2.02808 R18 2.01745 -0.00566 0.00000 -0.00299 -0.00256 2.01490 R19 2.02789 -0.00130 0.00000 -0.00115 -0.00115 2.02674 A1 2.07571 0.00016 0.00000 0.00974 0.01007 2.08577 A2 2.08861 0.00028 0.00000 0.01627 0.01657 2.10517 A3 2.11531 -0.00150 0.00000 -0.03279 -0.03664 2.07867 A4 2.11647 0.00025 0.00000 -0.00207 -0.00385 2.11262 A5 2.11355 -0.00091 0.00000 -0.00303 -0.00656 2.10699 A6 1.49830 0.01461 0.00000 0.10025 0.10282 1.60111 A7 1.97229 0.01180 0.00000 0.09507 0.09616 2.06845 A8 2.04872 -0.00019 0.00000 -0.00501 -0.00572 2.04300 A9 1.73105 -0.00704 0.00000 -0.03863 -0.03937 1.69168 A10 1.47764 -0.00335 0.00000 -0.01660 -0.01654 1.46110 A11 1.57432 0.00029 0.00000 0.03553 0.03526 1.60958 A12 2.14304 0.00068 0.00000 0.01341 0.00960 2.15264 A13 2.11011 0.00048 0.00000 -0.00618 -0.00761 2.10250 A14 1.59027 0.00623 0.00000 0.05299 0.05580 1.64606 A15 2.02609 -0.00139 0.00000 -0.01675 -0.01760 2.00849 A16 1.74254 -0.00966 0.00000 -0.05403 -0.05506 1.68748 A17 2.07214 0.00190 0.00000 0.01029 0.01084 2.08298 A18 2.07851 0.00206 0.00000 0.01422 0.01495 2.09346 A19 2.13047 -0.00470 0.00000 -0.02929 -0.03335 2.09712 A20 1.50100 0.01278 0.00000 0.08760 0.08964 1.59064 A21 1.67915 -0.00565 0.00000 -0.02546 -0.02623 1.65292 A22 1.61999 0.00320 0.00000 0.03723 0.03674 1.65673 A23 1.97379 0.00908 0.00000 0.07583 0.07608 2.04987 A24 1.44890 -0.00310 0.00000 -0.00889 -0.00749 1.44142 A25 1.36301 0.00433 0.00000 0.03087 0.02966 1.39268 A26 2.11912 0.00039 0.00000 -0.00183 -0.00450 2.11462 A27 2.11120 -0.00106 0.00000 -0.00432 -0.00675 2.10445 A28 2.04875 -0.00036 0.00000 -0.00371 -0.00464 2.04411 A29 1.63863 0.00360 0.00000 0.03269 0.03439 1.67303 A30 1.65297 -0.00315 0.00000 -0.00992 -0.01036 1.64260 A31 2.13797 0.00252 0.00000 0.01189 0.00944 2.14741 A32 2.11471 0.00078 0.00000 -0.00337 -0.00484 2.10987 A33 2.02688 -0.00359 0.00000 -0.01658 -0.01736 2.00952 A34 1.41350 0.00138 0.00000 -0.03822 -0.03747 1.37604 D1 3.10085 -0.00203 0.00000 -0.04769 -0.04846 3.05239 D2 0.06313 0.00783 0.00000 0.07026 0.07060 0.13373 D3 -1.46797 -0.00146 0.00000 -0.03248 -0.03228 -1.50025 D4 -1.47153 0.00176 0.00000 -0.00599 -0.00587 -1.47740 D5 -0.13164 -0.01541 0.00000 -0.13308 -0.13266 -0.26430 D6 3.11383 -0.00554 0.00000 -0.01512 -0.01360 3.10023 D7 1.58272 -0.01483 0.00000 -0.11786 -0.11648 1.46625 D8 1.57917 -0.01161 0.00000 -0.09138 -0.09007 1.48910 D9 -0.06670 -0.00226 0.00000 -0.08331 -0.08491 -0.15161 D10 -3.10923 0.00073 0.00000 0.03700 0.03775 -3.07148 D11 1.39070 0.00817 0.00000 0.06873 0.06941 1.46011 D12 -3.11674 0.01122 0.00000 0.00305 0.00063 -3.11611 D13 0.12392 0.01421 0.00000 0.12336 0.12328 0.24720 D14 -1.65933 0.02165 0.00000 0.15509 0.15495 -1.50439 D15 -0.99914 -0.00403 0.00000 -0.04085 -0.03713 -1.03627 D16 1.12558 -0.00315 0.00000 -0.04102 -0.03864 1.08694 D17 1.11310 -0.00174 0.00000 -0.02890 -0.02772 1.08538 D18 -3.04536 -0.00087 0.00000 -0.02907 -0.02923 -3.07459 D19 -3.11399 -0.00251 0.00000 -0.03088 -0.03136 3.13784 D20 -0.98926 -0.00164 0.00000 -0.03105 -0.03287 -1.02213 D21 1.04023 0.00265 0.00000 0.02574 0.02060 1.06084 D22 -1.07508 0.00109 0.00000 0.01975 0.01722 -1.05786 D23 -3.13358 0.00162 0.00000 0.02084 0.01997 -3.11361 D24 -1.08292 0.00207 0.00000 0.02765 0.02521 -1.05771 D25 3.08495 0.00051 0.00000 0.02165 0.02183 3.10678 D26 1.02646 0.00104 0.00000 0.02274 0.02457 1.05104 D27 -0.96657 0.00421 0.00000 0.07163 0.07191 -0.89466 D28 1.52879 0.00146 0.00000 0.02229 0.02214 1.55093 D29 1.50750 0.00036 0.00000 0.00787 0.00683 1.51434 D30 -3.09918 0.00259 0.00000 0.04567 0.04580 -3.05338 D31 -0.05755 -0.00999 0.00000 -0.07391 -0.07398 -0.13153 D32 -1.54305 0.01385 0.00000 0.10222 0.10107 -1.44198 D33 -1.56434 0.01274 0.00000 0.08780 0.08576 -1.47858 D34 0.11217 0.01498 0.00000 0.12560 0.12473 0.23690 D35 -3.12939 0.00239 0.00000 0.00602 0.00495 -3.12444 D36 -1.47687 -0.00390 0.00000 -0.03687 -0.03769 -1.51457 D37 0.05123 0.00136 0.00000 0.06134 0.06215 0.11338 D38 3.09786 -0.00254 0.00000 -0.04493 -0.04595 3.05190 D39 1.59472 -0.01634 0.00000 -0.11724 -0.11727 1.47745 D40 3.12283 -0.01107 0.00000 -0.01903 -0.01743 3.10540 D41 -0.11373 -0.01498 0.00000 -0.12530 -0.12553 -0.23927 D42 -2.01626 -0.00284 0.00000 -0.06182 -0.06414 -2.08041 D43 1.21583 0.00067 0.00000 0.03887 0.03772 1.25356 Item Value Threshold Converged? Maximum Force 0.021650 0.000450 NO RMS Force 0.007644 0.000300 NO Maximum Displacement 0.256640 0.001800 NO RMS Displacement 0.052191 0.001200 NO Predicted change in Energy=-2.778843D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.878909 -0.592939 -0.253836 2 1 0 2.064062 -0.692012 -1.307231 3 6 0 1.541307 -1.716539 0.490194 4 1 0 1.430839 -1.661751 1.554638 5 6 0 1.767220 0.649185 0.323389 6 1 0 1.986174 1.556767 -0.191973 7 1 0 1.582415 -2.693526 0.054578 8 1 0 1.646456 0.746776 1.384621 9 6 0 -0.649383 -0.236443 0.552954 10 1 0 -0.884790 -0.124825 1.595124 11 6 0 -0.315479 0.879271 -0.188570 12 1 0 -0.153845 0.814297 -1.245525 13 6 0 -0.510430 -1.498231 0.008821 14 1 0 -0.723742 -2.391555 0.550424 15 1 0 -0.405928 1.862068 0.232993 16 1 0 -0.356766 -1.629729 -1.044444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074122 0.000000 3 C 1.389256 2.133931 0.000000 4 H 2.147954 3.087338 1.071563 0.000000 5 C 1.374240 2.132099 2.382333 2.639991 0.000000 6 H 2.153269 2.511349 3.373098 3.703769 1.066417 7 H 2.143710 2.468312 1.070492 1.826942 3.358590 8 H 2.129181 3.080677 2.622781 2.424129 1.072530 9 C 2.677734 3.321237 2.644569 2.713337 2.583990 10 H 3.357948 4.176253 3.104895 2.779554 3.041308 11 C 2.643293 3.063094 3.262913 3.541920 2.157006 12 H 2.663804 2.681770 3.505909 4.059921 2.485809 13 C 2.568557 3.001665 2.118727 2.486929 3.146114 14 H 3.264299 3.756485 2.364259 2.486620 3.937326 15 H 3.388886 3.872527 4.082194 4.187811 2.490347 16 H 2.588095 2.609363 2.442402 3.154645 3.402312 6 7 8 9 10 6 H 0.000000 7 H 4.276540 0.000000 8 H 1.804756 3.689010 0.000000 9 C 3.273634 3.356569 2.632350 0.000000 10 H 3.776758 3.880542 2.685369 1.074241 0.000000 11 C 2.399296 4.052900 2.518268 1.380640 2.124591 12 H 2.498183 4.124281 3.187995 2.141061 3.079857 13 C 3.950489 2.410565 3.403680 1.381121 2.131372 14 H 4.846034 2.378110 4.020304 2.156396 2.501080 15 H 2.448665 4.973809 2.604305 2.136679 2.456105 16 H 4.045964 2.469805 3.944747 2.139755 3.083969 11 12 13 14 15 11 C 0.000000 12 H 1.071215 0.000000 13 C 2.393634 2.654868 0.000000 14 H 3.378031 3.718563 1.066239 0.000000 15 H 1.073214 1.829586 3.369389 4.277275 0.000000 16 H 2.651283 2.460665 1.072507 1.805175 3.718455 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.947048 0.859413 -0.388363 2 1 0 1.103260 1.005558 -1.440968 3 6 0 1.594541 -0.184159 0.261055 4 1 0 1.521305 -0.304187 1.323352 5 6 0 -0.035541 1.553112 0.276345 6 1 0 -0.590786 2.349857 -0.164275 7 1 0 2.337204 -0.766104 -0.244658 8 1 0 -0.147785 1.453743 1.338347 9 6 0 -0.960239 -0.857705 0.375852 10 1 0 -1.159500 -1.032514 1.416876 11 6 0 -1.604171 0.177733 -0.271751 12 1 0 -1.489195 0.328918 -1.325992 13 6 0 0.056375 -1.546170 -0.256609 14 1 0 0.605672 -2.331107 0.211378 15 1 0 -2.384340 0.727464 0.219086 16 1 0 0.216082 -1.444980 -1.312320 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5838788 4.0896072 2.5619977 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 233.1102144825 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.90D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\chair_ts_guess_b.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.991266 -0.017570 0.014535 0.129891 Ang= -15.16 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724673. 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) = -231.594827402 A.U. after 13 cycles NFock= 13 Conv=0.23D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.044898579 -0.004343109 0.022734409 2 1 0.000628898 0.000591125 0.000748823 3 6 -0.021600938 0.009693346 -0.027479911 4 1 0.005714525 -0.000716159 0.000351698 5 6 -0.013717152 0.001035186 -0.017265237 6 1 0.010906739 0.001683834 -0.003180950 7 1 0.008959335 -0.002984497 0.002295146 8 1 0.004327784 -0.000911544 0.000204803 9 6 -0.045682579 0.004540169 -0.020107105 10 1 0.000102085 -0.000524108 -0.000378582 11 6 0.014204104 -0.008503046 0.026462223 12 1 -0.005888057 0.001097479 -0.000714731 13 6 0.023852611 -0.001242363 0.017384698 14 1 -0.013713627 -0.001671534 0.002480220 15 1 -0.004999970 0.000739840 -0.002733573 16 1 -0.007992337 0.001515380 -0.000801931 ------------------------------------------------------------------- Cartesian Forces: Max 0.045682579 RMS 0.013940104 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012847351 RMS 0.004434449 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 --- -0.07218 0.00847 0.01180 0.01297 0.01424 Eigenvalues --- 0.01576 0.01677 0.01943 0.02022 0.02527 Eigenvalues --- 0.02918 0.02987 0.03444 0.03656 0.04152 Eigenvalues --- 0.06092 0.06619 0.07060 0.07321 0.07525 Eigenvalues --- 0.08133 0.09383 0.10558 0.12852 0.14015 Eigenvalues --- 0.14407 0.14752 0.17560 0.32335 0.34410 Eigenvalues --- 0.37638 0.38264 0.39052 0.39139 0.39710 Eigenvalues --- 0.39820 0.39883 0.39967 0.40406 0.43065 Eigenvalues --- 0.47155 0.53622 Eigenvectors required to have negative eigenvalues: R10 R6 D12 D9 D40 1 -0.45469 0.41145 -0.28509 -0.25677 -0.25129 D37 D42 D2 R15 R3 1 -0.21367 0.18057 -0.16814 -0.14794 0.14725 RFO step: Lambda0=6.109704932D-05 Lambda=-2.59510078D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.786 Iteration 1 RMS(Cart)= 0.04201273 RMS(Int)= 0.00205616 Iteration 2 RMS(Cart)= 0.00162402 RMS(Int)= 0.00152867 Iteration 3 RMS(Cart)= 0.00000170 RMS(Int)= 0.00152867 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00152867 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02980 -0.00068 0.00000 0.00038 0.00038 2.03017 R2 2.62531 -0.00471 0.00000 -0.00887 -0.00902 2.61629 R3 2.59694 -0.00349 0.00000 0.00901 0.00870 2.60563 R4 2.02496 -0.00028 0.00000 0.00052 0.00052 2.02548 R5 2.02294 0.00005 0.00000 0.00261 0.00270 2.02563 R6 4.00381 0.00388 0.00000 -0.06267 -0.06177 3.94205 R7 4.46780 0.00702 0.00000 0.06786 0.06772 4.53552 R8 2.01524 -0.00122 0.00000 0.00299 0.00376 2.01899 R9 2.02679 -0.00037 0.00000 -0.00060 -0.00060 2.02619 R10 4.07615 0.00664 0.00000 -0.08023 -0.07974 3.99641 R11 4.53401 0.01285 0.00000 0.12292 0.12203 4.65604 R12 4.49398 0.00722 0.00000 0.13213 0.13135 4.62533 R13 2.03002 -0.00044 0.00000 -0.00034 -0.00034 2.02968 R14 2.60903 -0.00412 0.00000 0.00344 0.00360 2.61263 R15 2.60994 -0.00079 0.00000 0.00280 0.00311 2.61306 R16 2.02430 -0.00025 0.00000 0.00026 0.00026 2.02456 R17 2.02808 0.00003 0.00000 0.00085 0.00085 2.02893 R18 2.01490 -0.00087 0.00000 0.00463 0.00518 2.02008 R19 2.02674 -0.00054 0.00000 -0.00016 -0.00016 2.02659 A1 2.08577 -0.00077 0.00000 -0.00169 -0.00108 2.08469 A2 2.10517 -0.00135 0.00000 -0.01015 -0.00931 2.09586 A3 2.07867 0.00089 0.00000 0.00063 -0.00317 2.07550 A4 2.11262 -0.00162 0.00000 -0.01860 -0.02134 2.09128 A5 2.10699 0.00096 0.00000 0.00613 0.00209 2.10908 A6 1.60111 0.00859 0.00000 0.08109 0.08115 1.68226 A7 2.06845 0.00756 0.00000 0.07465 0.07382 2.14228 A8 2.04300 -0.00089 0.00000 -0.01398 -0.01577 2.02723 A9 1.69168 -0.00277 0.00000 -0.00448 -0.00397 1.68771 A10 1.46110 -0.00129 0.00000 0.00466 0.00566 1.46676 A11 1.60958 0.00116 0.00000 0.04466 0.04414 1.65372 A12 2.15264 -0.00007 0.00000 -0.01249 -0.01761 2.13503 A13 2.10250 -0.00101 0.00000 -0.01642 -0.01877 2.08373 A14 1.64606 0.00377 0.00000 0.04725 0.04700 1.69306 A15 2.00849 0.00028 0.00000 -0.00008 -0.00380 2.00469 A16 1.68748 -0.00433 0.00000 -0.01861 -0.01845 1.66904 A17 2.08298 0.00057 0.00000 0.00236 0.00226 2.08524 A18 2.09346 0.00003 0.00000 0.00063 0.00069 2.09415 A19 2.09712 -0.00159 0.00000 -0.01460 -0.01815 2.07897 A20 1.59064 0.00761 0.00000 0.08776 0.08873 1.67937 A21 1.65292 -0.00200 0.00000 0.00085 0.00077 1.65369 A22 1.65673 0.00215 0.00000 0.03972 0.03898 1.69571 A23 2.04987 0.00595 0.00000 0.07603 0.07470 2.12457 A24 1.44142 -0.00110 0.00000 0.00392 0.00605 1.44747 A25 1.39268 0.00265 0.00000 0.04404 0.04303 1.43571 A26 2.11462 -0.00156 0.00000 -0.02023 -0.02367 2.09095 A27 2.10445 0.00073 0.00000 0.00331 -0.00074 2.10370 A28 2.04411 -0.00087 0.00000 -0.01084 -0.01301 2.03109 A29 1.67303 0.00283 0.00000 0.03917 0.03991 1.71293 A30 1.64260 -0.00073 0.00000 0.01197 0.01197 1.65457 A31 2.14741 0.00122 0.00000 -0.00475 -0.00806 2.13934 A32 2.10987 -0.00104 0.00000 -0.01750 -0.01997 2.08989 A33 2.00952 -0.00104 0.00000 -0.00077 -0.00334 2.00618 A34 1.37604 -0.00037 0.00000 -0.04911 -0.04892 1.32712 D1 3.05239 -0.00262 0.00000 -0.06773 -0.06673 2.98566 D2 0.13373 0.00575 0.00000 0.07536 0.07579 0.20952 D3 -1.50025 -0.00080 0.00000 -0.02553 -0.02567 -1.52592 D4 -1.47740 -0.00005 0.00000 -0.02064 -0.02105 -1.49845 D5 -0.26430 -0.01061 0.00000 -0.14044 -0.13946 -0.40376 D6 3.10023 -0.00224 0.00000 0.00266 0.00306 3.10328 D7 1.46625 -0.00879 0.00000 -0.09824 -0.09841 1.36784 D8 1.48910 -0.00804 0.00000 -0.09334 -0.09379 1.39531 D9 -0.15161 -0.00274 0.00000 -0.10376 -0.10340 -0.25501 D10 -3.07148 0.00171 0.00000 0.05853 0.05814 -3.01335 D11 1.46011 0.00468 0.00000 0.05452 0.05527 1.51539 D12 -3.11611 0.00528 0.00000 -0.03111 -0.03104 3.13603 D13 0.24720 0.00973 0.00000 0.13118 0.13050 0.37770 D14 -1.50439 0.01270 0.00000 0.12717 0.12764 -1.37675 D15 -1.03627 0.00028 0.00000 -0.00291 -0.00005 -1.03632 D16 1.08694 -0.00048 0.00000 -0.01293 -0.01154 1.07540 D17 1.08538 -0.00028 0.00000 -0.00918 -0.00757 1.07781 D18 -3.07459 -0.00104 0.00000 -0.01920 -0.01906 -3.09365 D19 3.13784 -0.00129 0.00000 -0.01680 -0.01677 3.12107 D20 -1.02213 -0.00205 0.00000 -0.02682 -0.02826 -1.05040 D21 1.06084 -0.00141 0.00000 -0.01533 -0.01907 1.04176 D22 -1.05786 -0.00052 0.00000 -0.00456 -0.00721 -1.06508 D23 -3.11361 0.00035 0.00000 0.00081 0.00010 -3.11350 D24 -1.05771 -0.00037 0.00000 -0.00427 -0.00528 -1.06298 D25 3.10678 0.00052 0.00000 0.00650 0.00659 3.11337 D26 1.05104 0.00138 0.00000 0.01186 0.01390 1.06494 D27 -0.89466 0.00324 0.00000 0.05586 0.05601 -0.83865 D28 1.55093 0.00046 0.00000 0.00795 0.00865 1.55958 D29 1.51434 0.00095 0.00000 0.01581 0.01575 1.53008 D30 -3.05338 0.00263 0.00000 0.06078 0.05966 -2.99372 D31 -0.13153 -0.00665 0.00000 -0.09096 -0.09105 -0.22258 D32 -1.44198 0.00802 0.00000 0.09701 0.09742 -1.34456 D33 -1.47858 0.00852 0.00000 0.10486 0.10451 -1.37406 D34 0.23690 0.01020 0.00000 0.14984 0.14843 0.38532 D35 -3.12444 0.00092 0.00000 -0.00191 -0.00228 -3.12672 D36 -1.51457 -0.00214 0.00000 -0.02653 -0.02718 -1.54175 D37 0.11338 0.00251 0.00000 0.07953 0.07937 0.19276 D38 3.05190 -0.00284 0.00000 -0.06159 -0.06135 2.99056 D39 1.47745 -0.00971 0.00000 -0.11599 -0.11629 1.36116 D40 3.10540 -0.00506 0.00000 -0.00992 -0.00974 3.09566 D41 -0.23927 -0.01040 0.00000 -0.15104 -0.15046 -0.38972 D42 -2.08041 -0.00344 0.00000 -0.07615 -0.07685 -2.15725 D43 1.25356 0.00164 0.00000 0.05931 0.05944 1.31299 Item Value Threshold Converged? Maximum Force 0.012847 0.000450 NO RMS Force 0.004434 0.000300 NO Maximum Displacement 0.186424 0.001800 NO RMS Displacement 0.041774 0.001200 NO Predicted change in Energy=-1.632339D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.934094 -0.588844 -0.258848 2 1 0 2.162713 -0.692279 -1.303454 3 6 0 1.519951 -1.697114 0.460191 4 1 0 1.428509 -1.637045 1.526431 5 6 0 1.763566 0.664252 0.290581 6 1 0 2.067637 1.555558 -0.214004 7 1 0 1.605625 -2.682958 0.048146 8 1 0 1.653729 0.762628 1.352605 9 6 0 -0.708540 -0.246814 0.566541 10 1 0 -0.968174 -0.139062 1.603165 11 6 0 -0.295456 0.861042 -0.150009 12 1 0 -0.166186 0.790960 -1.211221 13 6 0 -0.512423 -1.506288 0.030525 14 1 0 -0.772579 -2.401389 0.553810 15 1 0 -0.424156 1.848831 0.250575 16 1 0 -0.391294 -1.620665 -1.028881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074321 0.000000 3 C 1.384483 2.129150 0.000000 4 H 2.131095 3.072440 1.071839 0.000000 5 C 1.378841 2.130832 2.379950 2.633545 0.000000 6 H 2.149024 2.499742 3.366656 3.691926 1.068406 7 H 2.141833 2.469812 1.071919 1.819514 3.359693 8 H 2.121759 3.070907 2.620044 2.416479 1.072211 9 C 2.789582 3.455346 2.660987 2.724172 2.649058 10 H 3.477436 4.307776 3.150346 2.827354 3.135378 11 C 2.661750 3.128232 3.195654 3.467412 2.114809 12 H 2.687387 2.762657 3.439068 3.991617 2.448552 13 C 2.628856 3.098138 2.086041 2.453986 3.155788 14 H 3.357352 3.871230 2.400096 2.524876 3.987415 15 H 3.429740 3.945141 4.049347 4.148675 2.488163 16 H 2.658014 2.731345 2.424054 3.137128 3.406648 6 7 8 9 10 6 H 0.000000 7 H 4.271673 0.000000 8 H 1.803974 3.684561 0.000000 9 C 3.400728 3.399837 2.686482 0.000000 10 H 3.923008 3.938773 2.783919 1.074063 0.000000 11 C 2.463870 4.026576 2.463099 1.382544 2.127529 12 H 2.563009 4.097978 3.144217 2.128746 3.070651 13 C 4.011409 2.423012 3.404128 1.382769 2.133123 14 H 4.930902 2.447617 4.066454 2.155565 2.501506 15 H 2.551641 4.969718 2.590736 2.138325 2.465193 16 H 4.098629 2.505222 3.941279 2.129198 3.074997 11 12 13 14 15 11 C 0.000000 12 H 1.071351 0.000000 13 C 2.384097 2.634229 0.000000 14 H 3.371419 3.697856 1.068978 0.000000 15 H 1.073666 1.822769 3.363486 4.275245 0.000000 16 H 2.634478 2.428963 1.072424 1.805496 3.698039 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.313034 0.299709 -0.347928 2 1 0 1.598071 0.361997 -1.381873 3 6 0 1.259320 -0.938137 0.269847 4 1 0 1.117287 -0.998801 1.330500 5 6 0 0.724299 1.380894 0.273064 6 1 0 0.737616 2.360980 -0.152078 7 1 0 1.676012 -1.806053 -0.201427 8 1 0 0.552527 1.350756 1.330997 9 6 0 -1.322782 -0.299058 0.341797 10 1 0 -1.638256 -0.366634 1.366258 11 6 0 -1.270018 0.937851 -0.273589 12 1 0 -1.089153 1.000874 -1.327681 13 6 0 -0.708246 -1.379098 -0.264759 14 1 0 -0.679474 -2.350122 0.181335 15 1 0 -1.727599 1.794652 0.183872 16 1 0 -0.520673 -1.360617 -1.320490 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6065348 4.0328528 2.5238660 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.5068900076 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.78D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\chair_ts_guess_b.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.966683 -0.004921 0.012776 0.255608 Ang= -29.66 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724631. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.610612614 A.U. after 12 cycles NFock= 12 Conv=0.47D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.023174426 -0.000917592 0.013697044 2 1 0.000732171 0.000456550 0.000328686 3 6 -0.014386353 0.002364089 -0.016152757 4 1 0.003260322 -0.001416305 0.000544822 5 6 -0.010355338 0.000405398 -0.009716341 6 1 0.005231962 0.001646208 -0.002979117 7 1 0.006239289 -0.001815574 0.001391824 8 1 0.003274347 0.000168400 0.000686647 9 6 -0.022066452 0.002276836 -0.014085862 10 1 -0.000063251 -0.000503488 -0.000034402 11 6 0.009551592 -0.002955984 0.016282385 12 1 -0.003968840 0.001971602 -0.000915218 13 6 0.016816886 -0.001804191 0.011573201 14 1 -0.009481137 -0.000693164 0.001830071 15 1 -0.002886647 0.000636518 -0.001817119 16 1 -0.005072978 0.000180698 -0.000633865 ------------------------------------------------------------------- Cartesian Forces: Max 0.023174426 RMS 0.008084428 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006234333 RMS 0.002279263 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 --- -0.07130 0.00839 0.01214 0.01349 0.01428 Eigenvalues --- 0.01605 0.01644 0.01897 0.02434 0.02590 Eigenvalues --- 0.02891 0.03034 0.03402 0.03637 0.04135 Eigenvalues --- 0.06016 0.06491 0.06943 0.07161 0.07454 Eigenvalues --- 0.08001 0.09272 0.10292 0.12605 0.13761 Eigenvalues --- 0.14085 0.14433 0.17026 0.32113 0.34262 Eigenvalues --- 0.37496 0.38006 0.39047 0.39111 0.39706 Eigenvalues --- 0.39814 0.39879 0.39959 0.40406 0.42911 Eigenvalues --- 0.47137 0.53685 Eigenvectors required to have negative eigenvalues: R10 R6 D12 D40 D9 1 -0.44974 0.42239 -0.27960 -0.25151 -0.24795 D37 D42 D2 R15 R3 1 -0.21755 0.18398 -0.17034 -0.14822 0.14705 RFO step: Lambda0=9.566634727D-05 Lambda=-1.12337812D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.894 Iteration 1 RMS(Cart)= 0.03394029 RMS(Int)= 0.00176282 Iteration 2 RMS(Cart)= 0.00147224 RMS(Int)= 0.00130498 Iteration 3 RMS(Cart)= 0.00000116 RMS(Int)= 0.00130498 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00130498 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03017 -0.00021 0.00000 0.00094 0.00094 2.03111 R2 2.61629 0.00096 0.00000 -0.00039 -0.00036 2.61593 R3 2.60563 0.00009 0.00000 0.01850 0.01860 2.62423 R4 2.02548 0.00018 0.00000 0.00190 0.00190 2.02738 R5 2.02563 0.00033 0.00000 0.00402 0.00438 2.03001 R6 3.94205 0.00046 0.00000 -0.04928 -0.04953 3.89251 R7 4.53552 0.00322 0.00000 0.07616 0.07648 4.61200 R8 2.01899 0.00108 0.00000 0.00935 0.00970 2.02869 R9 2.02619 0.00036 0.00000 0.00134 0.00134 2.02752 R10 3.99641 0.00216 0.00000 -0.10652 -0.10705 3.88936 R11 4.65604 0.00558 0.00000 0.04299 0.04322 4.69926 R12 4.62533 0.00464 0.00000 0.18114 0.18086 4.80619 R13 2.02968 -0.00007 0.00000 0.00176 0.00176 2.03144 R14 2.61263 -0.00051 0.00000 0.00754 0.00751 2.62014 R15 2.61306 0.00111 0.00000 -0.00138 -0.00148 2.61157 R16 2.02456 0.00030 0.00000 0.00261 0.00261 2.02718 R17 2.02893 0.00025 0.00000 0.00180 0.00180 2.03074 R18 2.02008 0.00016 0.00000 0.00424 0.00445 2.02452 R19 2.02659 0.00003 0.00000 0.00103 0.00103 2.02762 A1 2.08469 -0.00028 0.00000 -0.00348 -0.00342 2.08127 A2 2.09586 -0.00090 0.00000 -0.01332 -0.01302 2.08284 A3 2.07550 0.00028 0.00000 0.00162 -0.00102 2.07448 A4 2.09128 -0.00128 0.00000 -0.01368 -0.01522 2.07606 A5 2.10908 0.00078 0.00000 -0.00361 -0.00709 2.10200 A6 1.68226 0.00391 0.00000 0.06310 0.06263 1.74490 A7 2.14228 0.00356 0.00000 0.05455 0.05289 2.19517 A8 2.02723 -0.00099 0.00000 -0.02101 -0.02237 2.00486 A9 1.68771 -0.00095 0.00000 -0.00766 -0.00731 1.68041 A10 1.46676 -0.00063 0.00000 -0.01231 -0.01124 1.45552 A11 1.65372 0.00115 0.00000 0.05138 0.05103 1.70475 A12 2.13503 -0.00039 0.00000 -0.02878 -0.03265 2.10238 A13 2.08373 -0.00096 0.00000 -0.01574 -0.01808 2.06565 A14 1.69306 0.00226 0.00000 0.05454 0.05342 1.74649 A15 2.00469 0.00036 0.00000 -0.00516 -0.00940 1.99529 A16 1.66904 -0.00148 0.00000 0.00154 0.00211 1.67115 A17 2.08524 -0.00020 0.00000 -0.00883 -0.00850 2.07675 A18 2.09415 -0.00113 0.00000 -0.01558 -0.01515 2.07900 A19 2.07897 0.00056 0.00000 0.01078 0.00805 2.08702 A20 1.67937 0.00318 0.00000 0.06103 0.06084 1.74021 A21 1.65369 -0.00015 0.00000 0.02043 0.02014 1.67383 A22 1.69571 0.00145 0.00000 0.04470 0.04495 1.74066 A23 2.12457 0.00281 0.00000 0.05615 0.05410 2.17867 A24 1.44747 -0.00024 0.00000 0.00819 0.00990 1.45737 A25 1.43571 0.00150 0.00000 0.05339 0.05318 1.48889 A26 2.09095 -0.00110 0.00000 -0.01668 -0.01941 2.07153 A27 2.10370 0.00063 0.00000 -0.00707 -0.01050 2.09320 A28 2.03109 -0.00118 0.00000 -0.02200 -0.02460 2.00649 A29 1.71293 0.00156 0.00000 0.02536 0.02510 1.73804 A30 1.65457 0.00021 0.00000 0.01825 0.01822 1.67279 A31 2.13934 0.00024 0.00000 -0.02567 -0.02805 2.11130 A32 2.08989 -0.00098 0.00000 -0.00914 -0.01108 2.07882 A33 2.00618 -0.00037 0.00000 -0.00157 -0.00437 2.00181 A34 1.32712 -0.00083 0.00000 -0.05929 -0.05976 1.26736 D1 2.98566 -0.00147 0.00000 -0.05261 -0.05150 2.93416 D2 0.20952 0.00345 0.00000 0.07301 0.07285 0.28237 D3 -1.52592 -0.00051 0.00000 -0.02642 -0.02616 -1.55208 D4 -1.49845 -0.00074 0.00000 -0.04044 -0.04095 -1.53940 D5 -0.40376 -0.00566 0.00000 -0.12264 -0.12192 -0.52568 D6 3.10328 -0.00073 0.00000 0.00298 0.00243 3.10571 D7 1.36784 -0.00470 0.00000 -0.09645 -0.09658 1.27126 D8 1.39531 -0.00493 0.00000 -0.11047 -0.11137 1.28394 D9 -0.25501 -0.00146 0.00000 -0.08387 -0.08248 -0.33749 D10 -3.01335 0.00151 0.00000 0.07031 0.06928 -2.94406 D11 1.51539 0.00211 0.00000 0.03963 0.03991 1.55530 D12 3.13603 0.00266 0.00000 -0.01483 -0.01339 3.12264 D13 0.37770 0.00563 0.00000 0.13935 0.13837 0.51607 D14 -1.37675 0.00623 0.00000 0.10867 0.10900 -1.26775 D15 -1.03632 0.00135 0.00000 0.01961 0.02187 -1.01445 D16 1.07540 0.00068 0.00000 0.01886 0.01983 1.09524 D17 1.07781 0.00065 0.00000 0.01694 0.01813 1.09594 D18 -3.09365 -0.00002 0.00000 0.01619 0.01610 -3.07755 D19 3.12107 -0.00031 0.00000 0.00333 0.00323 3.12430 D20 -1.05040 -0.00098 0.00000 0.00258 0.00120 -1.04920 D21 1.04176 -0.00183 0.00000 -0.03657 -0.03853 1.00323 D22 -1.06508 -0.00120 0.00000 -0.03303 -0.03457 -1.09965 D23 -3.11350 -0.00020 0.00000 -0.02144 -0.02172 -3.13522 D24 -1.06298 -0.00097 0.00000 -0.03096 -0.03123 -1.09421 D25 3.11337 -0.00034 0.00000 -0.02741 -0.02728 3.08609 D26 1.06494 0.00066 0.00000 -0.01582 -0.01442 1.05052 D27 -0.83865 0.00169 0.00000 0.02834 0.02877 -0.80988 D28 1.55958 0.00035 0.00000 0.00689 0.00741 1.56699 D29 1.53008 0.00102 0.00000 0.02563 0.02562 1.55570 D30 -2.99372 0.00186 0.00000 0.06390 0.06252 -2.93119 D31 -0.22258 -0.00351 0.00000 -0.08265 -0.08213 -0.30471 D32 -1.34456 0.00415 0.00000 0.07313 0.07404 -1.27052 D33 -1.37406 0.00482 0.00000 0.09187 0.09225 -1.28181 D34 0.38532 0.00566 0.00000 0.13013 0.12915 0.51448 D35 -3.12672 0.00029 0.00000 -0.01641 -0.01550 3.14096 D36 -1.54175 -0.00084 0.00000 -0.02144 -0.02169 -1.56344 D37 0.19276 0.00216 0.00000 0.07094 0.07029 0.26305 D38 2.99056 -0.00180 0.00000 -0.05606 -0.05541 2.93515 D39 1.36116 -0.00453 0.00000 -0.08706 -0.08748 1.27368 D40 3.09566 -0.00154 0.00000 0.00533 0.00451 3.10017 D41 -0.38972 -0.00549 0.00000 -0.12168 -0.12119 -0.51091 D42 -2.15725 -0.00236 0.00000 -0.06281 -0.06153 -2.21878 D43 1.31299 0.00154 0.00000 0.05969 0.05995 1.37294 Item Value Threshold Converged? Maximum Force 0.006234 0.000450 NO RMS Force 0.002279 0.000300 NO Maximum Displacement 0.157564 0.001800 NO RMS Displacement 0.033393 0.001200 NO Predicted change in Energy=-7.021174D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.978304 -0.588440 -0.253689 2 1 0 2.246092 -0.692885 -1.289361 3 6 0 1.504058 -1.690552 0.436751 4 1 0 1.420800 -1.637723 1.505053 5 6 0 1.743932 0.678624 0.264052 6 1 0 2.115122 1.550116 -0.241127 7 1 0 1.642226 -2.680332 0.042760 8 1 0 1.660331 0.786762 1.328229 9 6 0 -0.737863 -0.255719 0.561447 10 1 0 -1.012530 -0.155726 1.595938 11 6 0 -0.270119 0.857372 -0.120224 12 1 0 -0.183435 0.808325 -1.188326 13 6 0 -0.510712 -1.517242 0.044875 14 1 0 -0.828990 -2.394157 0.571628 15 1 0 -0.444058 1.841022 0.275992 16 1 0 -0.426143 -1.638633 -1.017845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074818 0.000000 3 C 1.384293 2.127302 0.000000 4 H 2.122493 3.063098 1.072842 0.000000 5 C 1.388683 2.132204 2.387543 2.647633 0.000000 6 H 2.142965 2.479315 3.366726 3.700479 1.073539 7 H 2.139356 2.467620 1.074237 1.809520 3.367774 8 H 2.120084 3.063372 2.637468 2.442697 1.072920 9 C 2.855296 3.538445 2.664677 2.731328 2.668473 10 H 3.543085 4.385443 3.167431 2.850557 3.173034 11 C 2.676489 3.178285 3.154337 3.424359 2.058159 12 H 2.738177 2.857698 3.425331 3.976306 2.416809 13 C 2.673390 3.171705 2.059830 2.424329 3.154883 14 H 3.438410 3.976649 2.440567 2.550497 4.019517 15 H 3.471410 4.013467 4.036460 4.133999 2.477621 16 H 2.732802 2.847630 2.417482 3.126694 3.423765 6 7 8 9 10 6 H 0.000000 7 H 4.266253 0.000000 8 H 1.803447 3.697770 0.000000 9 C 3.470546 3.436947 2.725079 0.000000 10 H 4.008356 3.979161 2.846777 1.074994 0.000000 11 C 2.486742 4.024796 2.414465 1.386519 2.126677 12 H 2.594379 4.125450 3.119773 2.121623 3.060869 13 C 4.047899 2.447023 3.415971 1.381986 2.123992 14 H 4.988553 2.543326 4.109430 2.140402 2.468495 15 H 2.627059 4.984939 2.578200 2.136382 2.460167 16 H 4.150836 2.547189 3.967364 2.122212 3.061818 11 12 13 14 15 11 C 0.000000 12 H 1.072735 0.000000 13 C 2.392475 2.652576 0.000000 14 H 3.370970 3.710804 1.071330 0.000000 15 H 1.074620 1.810694 3.366867 4.262899 0.000000 16 H 2.657087 2.464868 1.072969 1.805416 3.712456 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.395786 0.000511 -0.313374 2 1 0 1.745250 -0.003351 -1.329786 3 6 0 0.995220 -1.189895 0.268645 4 1 0 0.832011 -1.220637 1.328555 5 6 0 0.991095 1.197636 0.262436 6 1 0 1.301192 2.135706 -0.157504 7 1 0 1.266071 -2.130370 -0.174223 8 1 0 0.821901 1.222029 1.321651 9 6 0 -1.390870 -0.004376 0.308915 10 1 0 -1.746596 -0.005553 1.323345 11 6 0 -0.998546 1.195648 -0.264198 12 1 0 -0.832357 1.230479 -1.323409 13 6 0 -0.994017 -1.196822 -0.265945 14 1 0 -1.252571 -2.136364 0.179208 15 1 0 -1.304371 2.126220 0.177745 16 1 0 -0.822543 -1.234369 -1.324458 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6208578 4.0093589 2.4949270 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.0851598090 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.04D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\chair_ts_guess_b.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.993628 -0.000021 0.008299 0.112404 Ang= -12.94 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724691. 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) = -231.617519867 A.U. after 12 cycles NFock= 12 Conv=0.83D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005753257 0.000181466 0.007391381 2 1 0.000817899 0.000118433 0.000273781 3 6 -0.003198758 -0.001089219 -0.007441577 4 1 0.000995371 -0.001117804 0.000291134 5 6 -0.005143541 -0.000061549 -0.004643343 6 1 0.000255180 0.000524862 -0.001494564 7 1 0.002743228 -0.000414518 0.000290565 8 1 0.002005986 0.000922289 0.000644643 9 6 -0.009304624 0.000295614 -0.004947366 10 1 -0.000257123 -0.000038602 -0.000055772 11 6 0.007152272 0.000447136 0.005237452 12 1 -0.001843377 0.001608830 -0.000711475 13 6 0.006598349 -0.000202366 0.004542731 14 1 -0.004200841 -0.000949415 0.001231251 15 1 -0.000665389 0.000347859 -0.000344203 16 1 -0.001707889 -0.000573018 -0.000264638 ------------------------------------------------------------------- Cartesian Forces: Max 0.009304624 RMS 0.003247040 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002383930 RMS 0.000952950 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 --- -0.07069 0.00766 0.01191 0.01326 0.01397 Eigenvalues --- 0.01569 0.01668 0.01876 0.02444 0.02659 Eigenvalues --- 0.02853 0.03092 0.03438 0.03588 0.04110 Eigenvalues --- 0.05910 0.06353 0.06805 0.07017 0.07376 Eigenvalues --- 0.07829 0.09151 0.10072 0.12410 0.13465 Eigenvalues --- 0.13750 0.14094 0.16572 0.31897 0.34094 Eigenvalues --- 0.37318 0.37714 0.39038 0.39088 0.39702 Eigenvalues --- 0.39809 0.39874 0.39949 0.40404 0.42773 Eigenvalues --- 0.47113 0.53698 Eigenvectors required to have negative eigenvalues: R10 R6 D12 D40 D9 1 -0.45647 0.42630 -0.27587 -0.24856 -0.24432 D37 D42 D2 R15 R3 1 -0.21228 0.17821 -0.16544 -0.14866 0.14846 RFO step: Lambda0=1.707582268D-06 Lambda=-3.27245130D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03051000 RMS(Int)= 0.00119107 Iteration 2 RMS(Cart)= 0.00109059 RMS(Int)= 0.00072480 Iteration 3 RMS(Cart)= 0.00000079 RMS(Int)= 0.00072480 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03111 -0.00007 0.00000 0.00271 0.00271 2.03382 R2 2.61593 0.00065 0.00000 -0.00628 -0.00637 2.60956 R3 2.62423 0.00062 0.00000 -0.00231 -0.00228 2.62195 R4 2.02738 0.00016 0.00000 0.00176 0.00176 2.02914 R5 2.03001 -0.00015 0.00000 0.00051 0.00063 2.03064 R6 3.89251 0.00043 0.00000 -0.04384 -0.04408 3.84844 R7 4.61200 0.00127 0.00000 0.08007 0.08010 4.69211 R8 2.02869 0.00085 0.00000 0.00407 0.00410 2.03280 R9 2.02752 0.00058 0.00000 0.00272 0.00272 2.03025 R10 3.88936 -0.00034 0.00000 -0.08308 -0.08326 3.80610 R11 4.69926 0.00035 0.00000 -0.06955 -0.06932 4.62994 R12 4.80619 0.00220 0.00000 0.20117 0.20105 5.00724 R13 2.03144 0.00001 0.00000 0.00018 0.00018 2.03163 R14 2.62014 0.00230 0.00000 0.01858 0.01868 2.63882 R15 2.61157 0.00202 0.00000 0.01597 0.01594 2.62751 R16 2.02718 0.00049 0.00000 0.00269 0.00269 2.02986 R17 2.03074 0.00030 0.00000 0.00225 0.00225 2.03299 R18 2.02452 0.00110 0.00000 0.00888 0.00918 2.03370 R19 2.02762 0.00019 0.00000 0.00101 0.00101 2.02863 A1 2.08127 -0.00088 0.00000 -0.01739 -0.01694 2.06433 A2 2.08284 -0.00116 0.00000 -0.02407 -0.02358 2.05927 A3 2.07448 0.00172 0.00000 0.03917 0.03818 2.11266 A4 2.07606 -0.00046 0.00000 0.00180 0.00132 2.07738 A5 2.10200 0.00050 0.00000 -0.01482 -0.01558 2.08641 A6 1.74490 0.00048 0.00000 0.00893 0.00886 1.75376 A7 2.19517 0.00061 0.00000 -0.00111 -0.00247 2.19270 A8 2.00486 -0.00059 0.00000 -0.01542 -0.01593 1.98894 A9 1.68041 -0.00017 0.00000 -0.00019 -0.00070 1.67971 A10 1.45552 -0.00025 0.00000 -0.01023 -0.00921 1.44631 A11 1.70475 0.00083 0.00000 0.05171 0.05216 1.75691 A12 2.10238 -0.00012 0.00000 -0.02922 -0.02871 2.07367 A13 2.06565 -0.00048 0.00000 0.00798 0.00750 2.07315 A14 1.74649 0.00068 0.00000 0.00534 0.00462 1.75111 A15 1.99529 0.00003 0.00000 0.00115 0.00042 1.99571 A16 1.67115 0.00030 0.00000 0.03433 0.03419 1.70534 A17 2.07675 0.00010 0.00000 -0.00558 -0.00572 2.07102 A18 2.07900 -0.00011 0.00000 -0.00499 -0.00511 2.07389 A19 2.08702 -0.00039 0.00000 -0.00555 -0.00704 2.07998 A20 1.74021 0.00097 0.00000 0.05253 0.05232 1.79253 A21 1.67383 0.00031 0.00000 0.01334 0.01360 1.68744 A22 1.74066 0.00034 0.00000 0.02245 0.02245 1.76311 A23 2.17867 0.00114 0.00000 0.06085 0.05997 2.23864 A24 1.45737 -0.00010 0.00000 -0.01460 -0.01436 1.44302 A25 1.48889 0.00032 0.00000 0.03352 0.03358 1.52247 A26 2.07153 -0.00045 0.00000 -0.00677 -0.00811 2.06343 A27 2.09320 0.00033 0.00000 -0.01671 -0.01848 2.07471 A28 2.00649 -0.00072 0.00000 -0.02093 -0.02208 1.98441 A29 1.73804 0.00095 0.00000 0.04330 0.04273 1.78077 A30 1.67279 -0.00002 0.00000 0.00015 0.00060 1.67339 A31 2.11130 0.00040 0.00000 -0.02167 -0.02497 2.08632 A32 2.07882 -0.00062 0.00000 -0.01284 -0.01443 2.06438 A33 2.00181 -0.00030 0.00000 -0.01601 -0.01829 1.98353 A34 1.26736 -0.00022 0.00000 -0.06749 -0.06748 1.19987 D1 2.93416 -0.00043 0.00000 -0.03063 -0.03021 2.90395 D2 0.28237 0.00100 0.00000 0.03846 0.03809 0.32046 D3 -1.55208 -0.00048 0.00000 -0.02487 -0.02522 -1.57730 D4 -1.53940 -0.00075 0.00000 -0.04461 -0.04413 -1.58353 D5 -0.52568 -0.00176 0.00000 -0.04295 -0.04274 -0.56843 D6 3.10571 -0.00032 0.00000 0.02614 0.02556 3.13127 D7 1.27126 -0.00181 0.00000 -0.03719 -0.03775 1.23351 D8 1.28394 -0.00208 0.00000 -0.05693 -0.05666 1.22728 D9 -0.33749 -0.00019 0.00000 0.02260 0.02277 -0.31472 D10 -2.94406 0.00098 0.00000 0.06333 0.06312 -2.88094 D11 1.55530 0.00036 0.00000 0.01747 0.01756 1.57286 D12 3.12264 0.00109 0.00000 0.03368 0.03408 -3.12646 D13 0.51607 0.00225 0.00000 0.07441 0.07444 0.59051 D14 -1.26775 0.00163 0.00000 0.02855 0.02887 -1.23888 D15 -1.01445 0.00124 0.00000 0.04444 0.04594 -0.96851 D16 1.09524 0.00080 0.00000 0.04069 0.04098 1.13622 D17 1.09594 0.00082 0.00000 0.04834 0.04921 1.14515 D18 -3.07755 0.00039 0.00000 0.04459 0.04426 -3.03329 D19 3.12430 0.00034 0.00000 0.04225 0.04308 -3.11581 D20 -1.04920 -0.00010 0.00000 0.03850 0.03812 -1.01107 D21 1.00323 -0.00115 0.00000 -0.02578 -0.02573 0.97751 D22 -1.09965 -0.00098 0.00000 -0.03380 -0.03412 -1.13377 D23 -3.13522 -0.00039 0.00000 -0.01993 -0.01948 3.12848 D24 -1.09421 -0.00088 0.00000 -0.04430 -0.04425 -1.13846 D25 3.08609 -0.00071 0.00000 -0.05233 -0.05264 3.03345 D26 1.05052 -0.00012 0.00000 -0.03845 -0.03800 1.01251 D27 -0.80988 0.00059 0.00000 0.00862 0.00957 -0.80031 D28 1.56699 0.00008 0.00000 0.01292 0.01228 1.57927 D29 1.55570 0.00059 0.00000 0.04049 0.04136 1.59706 D30 -2.93119 0.00090 0.00000 0.05801 0.05738 -2.87381 D31 -0.30471 -0.00108 0.00000 -0.04268 -0.04231 -0.34701 D32 -1.27052 0.00157 0.00000 0.07278 0.07227 -1.19825 D33 -1.28181 0.00208 0.00000 0.10035 0.10135 -1.18046 D34 0.51448 0.00238 0.00000 0.11787 0.11738 0.63186 D35 3.14096 0.00040 0.00000 0.01718 0.01769 -3.12453 D36 -1.56344 -0.00019 0.00000 -0.02841 -0.02851 -1.59195 D37 0.26305 0.00078 0.00000 0.07523 0.07466 0.33770 D38 2.93515 -0.00056 0.00000 -0.05107 -0.05046 2.88469 D39 1.27368 -0.00164 0.00000 -0.08845 -0.08872 1.18497 D40 3.10017 -0.00067 0.00000 0.01519 0.01445 3.11462 D41 -0.51091 -0.00201 0.00000 -0.11111 -0.11066 -0.62157 D42 -2.21878 -0.00106 0.00000 -0.08864 -0.08735 -2.30614 D43 1.37294 0.00031 0.00000 0.03156 0.03122 1.40416 Item Value Threshold Converged? Maximum Force 0.002384 0.000450 NO RMS Force 0.000953 0.000300 NO Maximum Displacement 0.115200 0.001800 NO RMS Displacement 0.030163 0.001200 NO Predicted change in Energy=-1.973021D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.974033 -0.583526 -0.232848 2 1 0 2.253034 -0.679313 -1.267883 3 6 0 1.501257 -1.702713 0.423542 4 1 0 1.428579 -1.686595 1.494734 5 6 0 1.734889 0.690523 0.261818 6 1 0 2.107837 1.537827 -0.286028 7 1 0 1.692408 -2.677528 0.013787 8 1 0 1.695927 0.833409 1.325920 9 6 0 -0.767869 -0.255267 0.553861 10 1 0 -1.073492 -0.149349 1.579139 11 6 0 -0.238515 0.856058 -0.105440 12 1 0 -0.169238 0.825724 -1.176932 13 6 0 -0.495506 -1.527537 0.063539 14 1 0 -0.879694 -2.389177 0.581376 15 1 0 -0.439152 1.837330 0.287275 16 1 0 -0.427482 -1.659055 -0.999707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076250 0.000000 3 C 1.380922 2.115050 0.000000 4 H 2.121042 3.053915 1.073775 0.000000 5 C 1.387475 2.117760 2.410046 2.695292 0.000000 6 H 2.126234 2.429162 3.372319 3.745585 1.075709 7 H 2.127202 2.439230 1.074571 1.801322 3.377439 8 H 2.124807 3.053933 2.698907 2.539763 1.074360 9 C 2.871357 3.553086 2.694627 2.785376 2.691394 10 H 3.572004 4.410461 3.221440 2.937789 3.213677 11 C 2.642727 3.149040 3.139099 3.435818 2.014101 12 H 2.733294 2.853211 3.427108 4.000321 2.390393 13 C 2.660380 3.169643 2.036504 2.403272 3.151787 14 H 3.473772 4.019624 2.482956 2.579916 4.052495 15 H 3.457532 3.999983 4.039265 4.167063 2.458102 16 H 2.740823 2.866527 2.397411 3.109333 3.433338 6 7 8 9 10 6 H 0.000000 7 H 4.246374 0.000000 8 H 1.806724 3.748118 0.000000 9 C 3.491459 3.494566 2.802067 0.000000 10 H 4.055400 4.061061 2.949511 1.075090 0.000000 11 C 2.450059 4.028512 2.406527 1.396402 2.132097 12 H 2.546738 4.142018 3.121405 2.126628 3.060126 13 C 4.036836 2.472229 3.459776 1.390420 2.128500 14 H 5.009900 2.649719 4.192044 2.137016 2.459658 15 H 2.627837 5.000228 2.577828 2.134967 2.453201 16 H 4.142129 2.560935 4.016190 2.121334 3.057284 11 12 13 14 15 11 C 0.000000 12 H 1.074157 0.000000 13 C 2.403357 2.680123 0.000000 14 H 3.378518 3.732558 1.076188 0.000000 15 H 1.075813 1.800028 3.372768 4.259570 0.000000 16 H 2.676045 2.504441 1.073506 1.799277 3.725743 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.389281 -0.078239 -0.287292 2 1 0 1.754880 -0.095194 -1.299400 3 6 0 0.920415 -1.256775 0.258750 4 1 0 0.761202 -1.312561 1.319190 5 6 0 1.049343 1.149818 0.261711 6 1 0 1.423355 2.045973 -0.201073 7 1 0 1.191162 -2.194037 -0.191735 8 1 0 0.918088 1.222343 1.325554 9 6 0 -1.419698 0.078927 0.286837 10 1 0 -1.811512 0.105447 1.287636 11 6 0 -0.893888 1.252281 -0.257866 12 1 0 -0.737345 1.293765 -1.319746 13 6 0 -1.047124 -1.146185 -0.254973 14 1 0 -1.429217 -2.055199 0.176161 15 1 0 -1.173025 2.196659 0.175269 16 1 0 -0.887559 -1.206162 -1.314859 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6011309 4.0329812 2.4804065 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.9072543752 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\chair_ts_guess_b.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999561 0.000276 0.003529 0.029424 Ang= 3.40 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724663. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.618957098 A.U. after 13 cycles NFock= 13 Conv=0.84D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007867258 -0.002040536 -0.001937024 2 1 0.000311256 -0.000229427 0.000263527 3 6 -0.000698538 -0.000945557 0.001870059 4 1 0.000202897 -0.000105647 0.000250039 5 6 -0.006720876 0.001741060 -0.001058596 6 1 0.000048185 0.000385265 0.000603152 7 1 -0.000641960 -0.000512423 -0.001004479 8 1 0.000052958 0.000578183 -0.000198958 9 6 0.004988170 -0.002284499 -0.004006979 10 1 -0.000424256 0.000040339 -0.000023777 11 6 -0.000683474 0.000073601 0.003363765 12 1 -0.000080527 0.000524728 -0.000152849 13 6 -0.006172917 0.002823506 0.001279041 14 1 0.001165464 0.000228390 0.000929007 15 1 0.000351461 0.000404448 0.000180627 16 1 0.000434899 -0.000681430 -0.000356556 ------------------------------------------------------------------- Cartesian Forces: Max 0.007867258 RMS 0.002219412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004125896 RMS 0.001018757 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 --- -0.07010 0.00598 0.01155 0.01281 0.01454 Eigenvalues --- 0.01585 0.01830 0.02175 0.02399 0.02608 Eigenvalues --- 0.02834 0.03113 0.03396 0.03709 0.04110 Eigenvalues --- 0.05791 0.06300 0.06699 0.06944 0.07309 Eigenvalues --- 0.07663 0.09100 0.10038 0.12348 0.13293 Eigenvalues --- 0.13487 0.14003 0.16608 0.31805 0.34003 Eigenvalues --- 0.37226 0.37441 0.39033 0.39076 0.39698 Eigenvalues --- 0.39808 0.39870 0.39947 0.40405 0.42798 Eigenvalues --- 0.47112 0.53693 Eigenvectors required to have negative eigenvalues: R10 R6 D12 D40 D9 1 -0.47621 0.42131 -0.26688 -0.24172 -0.23578 D37 R7 D42 D2 R14 1 -0.19585 0.16138 0.16040 -0.15640 0.15191 RFO step: Lambda0=1.164066585D-04 Lambda=-1.93881501D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03754730 RMS(Int)= 0.00205687 Iteration 2 RMS(Cart)= 0.00188424 RMS(Int)= 0.00074724 Iteration 3 RMS(Cart)= 0.00000454 RMS(Int)= 0.00074723 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00074723 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03382 -0.00015 0.00000 -0.00250 -0.00250 2.03132 R2 2.60956 0.00280 0.00000 0.03357 0.03359 2.64315 R3 2.62195 0.00413 0.00000 0.02055 0.02056 2.64250 R4 2.02914 0.00023 0.00000 0.00022 0.00022 2.02936 R5 2.03064 0.00072 0.00000 0.00688 0.00717 2.03781 R6 3.84844 0.00165 0.00000 -0.05031 -0.04945 3.79899 R7 4.69211 0.00026 0.00000 0.01791 0.01758 4.70969 R8 2.03280 0.00055 0.00000 0.00691 0.00708 2.03988 R9 2.03025 -0.00012 0.00000 -0.00028 -0.00028 2.02997 R10 3.80610 -0.00112 0.00000 -0.03500 -0.03384 3.77226 R11 4.62994 -0.00077 0.00000 -0.05952 -0.06042 4.56952 R12 5.00724 0.00015 0.00000 0.10679 0.10603 5.11327 R13 2.03163 0.00010 0.00000 0.00460 0.00460 2.03622 R14 2.63882 -0.00183 0.00000 -0.02675 -0.02678 2.61204 R15 2.62751 -0.00286 0.00000 -0.01303 -0.01302 2.61449 R16 2.02986 0.00013 0.00000 0.00214 0.00214 2.03200 R17 2.03299 0.00037 0.00000 0.00211 0.00211 2.03511 R18 2.03370 -0.00034 0.00000 -0.00373 -0.00327 2.03043 R19 2.02863 0.00046 0.00000 0.00199 0.00199 2.03063 A1 2.06433 0.00151 0.00000 0.01032 0.01023 2.07456 A2 2.05927 0.00149 0.00000 0.01606 0.01550 2.07477 A3 2.11266 -0.00338 0.00000 -0.04855 -0.05072 2.06194 A4 2.07738 0.00006 0.00000 -0.01052 -0.01159 2.06579 A5 2.08641 -0.00023 0.00000 -0.02333 -0.02558 2.06083 A6 1.75376 0.00052 0.00000 0.06365 0.06508 1.81883 A7 2.19270 0.00048 0.00000 0.05694 0.05753 2.25023 A8 1.98894 0.00028 0.00000 -0.00671 -0.00719 1.98175 A9 1.67971 -0.00052 0.00000 -0.02051 -0.02029 1.65941 A10 1.44631 -0.00041 0.00000 -0.03241 -0.03214 1.41416 A11 1.75691 -0.00021 0.00000 0.03057 0.03036 1.78727 A12 2.07367 0.00041 0.00000 -0.00090 -0.00128 2.07240 A13 2.07315 -0.00040 0.00000 -0.00399 -0.00508 2.06807 A14 1.75111 0.00183 0.00000 0.07192 0.07314 1.82425 A15 1.99571 -0.00047 0.00000 -0.01717 -0.01707 1.97864 A16 1.70534 -0.00106 0.00000 -0.01573 -0.01583 1.68951 A17 2.07102 -0.00157 0.00000 -0.01699 -0.01652 2.05450 A18 2.07389 -0.00163 0.00000 -0.02614 -0.02591 2.04798 A19 2.07998 0.00337 0.00000 0.05996 0.05797 2.13796 A20 1.79253 -0.00072 0.00000 -0.04062 -0.03937 1.75316 A21 1.68744 0.00015 0.00000 0.01703 0.01732 1.70476 A22 1.76311 0.00013 0.00000 0.00786 0.00707 1.77018 A23 2.23864 -0.00051 0.00000 -0.03109 -0.02958 2.20906 A24 1.44302 0.00020 0.00000 0.00616 0.00592 1.44894 A25 1.52247 -0.00025 0.00000 0.00547 0.00492 1.52740 A26 2.06343 0.00001 0.00000 0.01801 0.01727 2.08069 A27 2.07471 0.00053 0.00000 0.00174 0.00195 2.07666 A28 1.98441 -0.00027 0.00000 -0.00931 -0.00931 1.97510 A29 1.78077 -0.00062 0.00000 -0.02868 -0.02779 1.75298 A30 1.67339 0.00011 0.00000 0.00166 0.00173 1.67512 A31 2.08632 0.00025 0.00000 -0.03027 -0.03027 2.05605 A32 2.06438 0.00059 0.00000 0.02268 0.02211 2.08649 A33 1.98353 -0.00018 0.00000 0.00210 0.00231 1.98584 A34 1.19987 0.00071 0.00000 -0.04363 -0.04332 1.15655 D1 2.90395 -0.00016 0.00000 -0.03525 -0.03519 2.86876 D2 0.32046 -0.00044 0.00000 0.04620 0.04607 0.36653 D3 -1.57730 -0.00044 0.00000 -0.02393 -0.02349 -1.60079 D4 -1.58353 -0.00036 0.00000 -0.04900 -0.05042 -1.63395 D5 -0.56843 -0.00115 0.00000 -0.10758 -0.10675 -0.67518 D6 3.13127 -0.00143 0.00000 -0.02613 -0.02549 3.10577 D7 1.23351 -0.00143 0.00000 -0.09625 -0.09505 1.13846 D8 1.22728 -0.00135 0.00000 -0.12133 -0.12198 1.10530 D9 -0.31472 -0.00114 0.00000 -0.00324 -0.00384 -0.31857 D10 -2.88094 -0.00013 0.00000 0.04327 0.04344 -2.83750 D11 1.57286 0.00013 0.00000 0.01896 0.01845 1.59131 D12 -3.12646 -0.00016 0.00000 0.06989 0.06870 -3.05776 D13 0.59051 0.00085 0.00000 0.11640 0.11598 0.70649 D14 -1.23888 0.00111 0.00000 0.09209 0.09099 -1.14789 D15 -0.96851 -0.00037 0.00000 0.01925 0.02086 -0.94765 D16 1.13622 0.00013 0.00000 0.03656 0.03784 1.17406 D17 1.14515 -0.00033 0.00000 0.01771 0.01836 1.16351 D18 -3.03329 0.00017 0.00000 0.03502 0.03534 -2.99796 D19 -3.11581 -0.00023 0.00000 0.01186 0.01162 -3.10419 D20 -1.01107 0.00027 0.00000 0.02917 0.02860 -0.98247 D21 0.97751 -0.00070 0.00000 -0.01533 -0.01661 0.96090 D22 -1.13377 -0.00056 0.00000 -0.02906 -0.02962 -1.16339 D23 3.12848 -0.00035 0.00000 -0.02576 -0.02640 3.10208 D24 -1.13846 -0.00047 0.00000 -0.02583 -0.02669 -1.16515 D25 3.03345 -0.00033 0.00000 -0.03956 -0.03970 2.99375 D26 1.01251 -0.00011 0.00000 -0.03626 -0.03648 0.97603 D27 -0.80031 -0.00027 0.00000 -0.00946 -0.00959 -0.80990 D28 1.57927 0.00027 0.00000 0.02692 0.02686 1.60613 D29 1.59706 0.00010 0.00000 0.02617 0.02694 1.62400 D30 -2.87381 0.00001 0.00000 0.02905 0.02927 -2.84454 D31 -0.34701 0.00037 0.00000 0.04380 0.04351 -0.30351 D32 -1.19825 0.00012 0.00000 -0.01803 -0.01878 -1.21702 D33 -1.18046 -0.00005 0.00000 -0.01878 -0.01870 -1.19916 D34 0.63186 -0.00014 0.00000 -0.01590 -0.01637 0.61549 D35 -3.12453 0.00022 0.00000 -0.00115 -0.00213 -3.12666 D36 -1.59195 0.00018 0.00000 -0.02154 -0.02163 -1.61358 D37 0.33770 -0.00091 0.00000 -0.00510 -0.00434 0.33337 D38 2.88469 0.00022 0.00000 -0.01407 -0.01401 2.87068 D39 1.18497 0.00034 0.00000 0.02544 0.02572 1.21069 D40 3.11462 -0.00075 0.00000 0.04188 0.04302 -3.12554 D41 -0.62157 0.00039 0.00000 0.03291 0.03335 -0.58823 D42 -2.30614 0.00106 0.00000 0.01356 0.01331 -2.29283 D43 1.40416 -0.00027 0.00000 0.01482 0.01521 1.41936 Item Value Threshold Converged? Maximum Force 0.004126 0.000450 NO RMS Force 0.001019 0.000300 NO Maximum Displacement 0.195574 0.001800 NO RMS Displacement 0.037212 0.001200 NO Predicted change in Energy=-1.050943D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.031673 -0.592026 -0.237108 2 1 0 2.356527 -0.692005 -1.256883 3 6 0 1.477551 -1.703071 0.407003 4 1 0 1.391710 -1.681997 1.477251 5 6 0 1.710100 0.679611 0.247579 6 1 0 2.068106 1.545311 -0.288723 7 1 0 1.699114 -2.681633 0.011792 8 1 0 1.663720 0.826153 1.310738 9 6 0 -0.725794 -0.256999 0.539702 10 1 0 -1.027008 -0.156333 1.569358 11 6 0 -0.245983 0.868897 -0.102718 12 1 0 -0.199075 0.880305 -1.176923 13 6 0 -0.496820 -1.536895 0.066848 14 1 0 -0.917976 -2.357550 0.617856 15 1 0 -0.446129 1.837696 0.322900 16 1 0 -0.442700 -1.708652 -0.992517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074927 0.000000 3 C 1.398696 2.136204 0.000000 4 H 2.129932 3.063730 1.073891 0.000000 5 C 1.398353 2.136026 2.399306 2.681540 0.000000 6 H 2.138271 2.454813 3.374133 3.740547 1.079456 7 H 2.130494 2.449560 1.078363 1.800372 3.369522 8 H 2.131302 3.062264 2.692279 2.528346 1.074213 9 C 2.884319 3.594113 2.638837 2.719088 2.626053 10 H 3.578921 4.441046 3.164851 2.861177 3.152406 11 C 2.709256 3.246778 3.137738 3.418391 1.996195 12 H 2.833240 3.001609 3.463196 4.017540 2.390488 13 C 2.716328 3.256945 2.010338 2.361532 3.133059 14 H 3.542382 4.124446 2.492259 2.555305 4.033391 15 H 3.515204 4.092674 4.030465 4.135022 2.448705 16 H 2.817804 2.989838 2.376142 3.076609 3.446185 6 7 8 9 10 6 H 0.000000 7 H 4.253648 0.000000 8 H 1.799720 3.740732 0.000000 9 C 3.426439 3.469542 2.734500 0.000000 10 H 3.990964 4.029255 2.876140 1.077522 0.000000 11 C 2.418086 4.050034 2.376268 1.382231 2.111145 12 H 2.524132 4.207561 3.108278 2.125487 3.049942 13 C 4.025577 2.477011 3.434995 1.383530 2.108219 14 H 4.997089 2.705828 4.157067 2.110772 2.400542 15 H 2.604026 5.012304 2.539784 2.124373 2.422236 16 H 4.169863 2.557870 4.020849 2.129585 3.051936 11 12 13 14 15 11 C 0.000000 12 H 1.075289 0.000000 13 C 2.424769 2.734680 0.000000 14 H 3.373539 3.771174 1.074457 0.000000 15 H 1.076931 1.796414 3.384671 4.231988 0.000000 16 H 2.733898 2.606925 1.074562 1.800071 3.782449 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.446465 0.040698 -0.270701 2 1 0 1.865232 0.056112 -1.260582 3 6 0 0.994606 -1.175253 0.252401 4 1 0 0.818247 -1.241690 1.309627 5 6 0 0.918434 1.222838 0.257618 6 1 0 1.200536 2.163281 -0.190945 7 1 0 1.377212 -2.086678 -0.178626 8 1 0 0.764833 1.286074 1.318909 9 6 0 -1.385871 -0.036606 0.268920 10 1 0 -1.782206 -0.049016 1.270828 11 6 0 -1.009524 1.184392 -0.258420 12 1 0 -0.875635 1.278254 -1.321204 13 6 0 -0.949159 -1.239625 -0.256612 14 1 0 -1.300874 -2.144651 0.203477 15 1 0 -1.372195 2.086737 0.204209 16 1 0 -0.784853 -1.327083 -1.314930 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6008201 4.0498182 2.4755846 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.9495689445 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.11D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\chair_ts_guess_b.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999097 -0.000268 0.003824 -0.042304 Ang= -4.87 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724636. 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) = -231.617750370 A.U. after 14 cycles NFock= 14 Conv=0.27D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.015602463 0.000458204 0.006125558 2 1 -0.000006524 -0.000075116 0.000050762 3 6 0.010646879 -0.001295430 -0.001217153 4 1 0.001124182 -0.000470647 0.000284158 5 6 0.006765248 0.003829307 -0.004856727 6 1 0.001316255 -0.001691128 0.001822530 7 1 -0.002681808 0.000333497 0.000704625 8 1 -0.000665097 -0.000036986 -0.000006214 9 6 -0.011778842 -0.000755484 0.005814860 10 1 0.000489308 0.000215043 -0.000492521 11 6 0.005018335 0.002308656 -0.004769276 12 1 0.000771944 -0.001186489 0.000419435 13 6 0.001491414 0.000890645 -0.005927377 14 1 0.003401479 -0.002556772 0.001166684 15 1 0.000835366 -0.000929740 0.000916934 16 1 -0.001125675 0.000962440 -0.000036278 ------------------------------------------------------------------- Cartesian Forces: Max 0.015602463 RMS 0.004058802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008784976 RMS 0.002024112 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 --- -0.06821 0.00754 0.01114 0.01290 0.01547 Eigenvalues --- 0.01585 0.01804 0.02355 0.02551 0.02618 Eigenvalues --- 0.02917 0.03295 0.03571 0.03752 0.04405 Eigenvalues --- 0.05722 0.06315 0.06685 0.07020 0.07454 Eigenvalues --- 0.07623 0.09018 0.09915 0.12264 0.13221 Eigenvalues --- 0.13423 0.13955 0.18628 0.31736 0.34473 Eigenvalues --- 0.37153 0.37355 0.39036 0.39077 0.39697 Eigenvalues --- 0.39805 0.39871 0.39943 0.40419 0.43037 Eigenvalues --- 0.47072 0.53698 Eigenvectors required to have negative eigenvalues: R10 R6 D12 D9 D40 1 -0.49062 0.41218 -0.24965 -0.23583 -0.22823 D37 R7 R11 D42 R3 1 -0.19522 0.17098 -0.16792 0.16378 0.15747 RFO step: Lambda0=1.430390568D-04 Lambda=-2.98210343D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02362258 RMS(Int)= 0.00079988 Iteration 2 RMS(Cart)= 0.00082161 RMS(Int)= 0.00031346 Iteration 3 RMS(Cart)= 0.00000064 RMS(Int)= 0.00031346 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03132 -0.00004 0.00000 0.00187 0.00187 2.03318 R2 2.64315 -0.00508 0.00000 -0.01436 -0.01425 2.62890 R3 2.64250 -0.00332 0.00000 -0.01856 -0.01846 2.62404 R4 2.02936 0.00018 0.00000 0.00051 0.00051 2.02987 R5 2.03781 -0.00084 0.00000 -0.00387 -0.00372 2.03409 R6 3.79899 0.00219 0.00000 0.00599 0.00648 3.80547 R7 4.70969 -0.00050 0.00000 -0.05081 -0.05097 4.65872 R8 2.03988 -0.00311 0.00000 -0.00624 -0.00616 2.03371 R9 2.02997 0.00002 0.00000 0.00022 0.00022 2.03019 R10 3.77226 -0.00058 0.00000 0.04461 0.04504 3.81730 R11 4.56952 0.00161 0.00000 0.06542 0.06502 4.63454 R12 5.11327 -0.00156 0.00000 -0.10287 -0.10322 5.01005 R13 2.03622 -0.00059 0.00000 -0.00319 -0.00319 2.03304 R14 2.61204 0.00642 0.00000 0.01168 0.01157 2.62361 R15 2.61449 0.00367 0.00000 0.01417 0.01407 2.62856 R16 2.03200 -0.00040 0.00000 -0.00162 -0.00162 2.03039 R17 2.03511 -0.00063 0.00000 -0.00132 -0.00132 2.03378 R18 2.03043 0.00301 0.00000 0.00390 0.00406 2.03448 R19 2.03063 -0.00017 0.00000 -0.00056 -0.00056 2.03006 A1 2.07456 -0.00372 0.00000 -0.00999 -0.01016 2.06440 A2 2.07477 -0.00418 0.00000 -0.01198 -0.01234 2.06243 A3 2.06194 0.00878 0.00000 0.04011 0.03942 2.10136 A4 2.06579 0.00031 0.00000 0.00335 0.00315 2.06894 A5 2.06083 0.00126 0.00000 0.01487 0.01412 2.07496 A6 1.81883 -0.00346 0.00000 -0.03871 -0.03791 1.78092 A7 2.25023 -0.00241 0.00000 -0.02789 -0.02741 2.22282 A8 1.98175 -0.00071 0.00000 0.00223 0.00225 1.98400 A9 1.65941 0.00184 0.00000 0.02576 0.02571 1.68513 A10 1.41416 0.00124 0.00000 0.02690 0.02689 1.44106 A11 1.78727 0.00031 0.00000 -0.01876 -0.01891 1.76836 A12 2.07240 -0.00003 0.00000 0.00161 0.00149 2.07388 A13 2.06807 0.00028 0.00000 0.00981 0.00916 2.07723 A14 1.82425 -0.00383 0.00000 -0.04881 -0.04820 1.77605 A15 1.97864 -0.00007 0.00000 0.00734 0.00734 1.98598 A16 1.68951 0.00143 0.00000 0.00273 0.00284 1.69234 A17 2.05450 0.00237 0.00000 0.00969 0.00994 2.06444 A18 2.04798 0.00371 0.00000 0.01630 0.01637 2.06435 A19 2.13796 -0.00656 0.00000 -0.03465 -0.03543 2.10252 A20 1.75316 0.00260 0.00000 0.01953 0.02001 1.77317 A21 1.70476 -0.00086 0.00000 -0.01781 -0.01780 1.68696 A22 1.77018 -0.00162 0.00000 -0.01681 -0.01705 1.75313 A23 2.20906 0.00147 0.00000 0.00956 0.01022 2.21928 A24 1.44894 -0.00037 0.00000 -0.01015 -0.01037 1.43857 A25 1.52740 -0.00050 0.00000 -0.01062 -0.01084 1.51656 A26 2.08069 -0.00098 0.00000 -0.00470 -0.00496 2.07574 A27 2.07666 -0.00032 0.00000 0.00234 0.00251 2.07917 A28 1.97510 0.00115 0.00000 0.01010 0.00998 1.98508 A29 1.75298 0.00184 0.00000 0.02281 0.02309 1.77607 A30 1.67512 0.00021 0.00000 0.00633 0.00651 1.68163 A31 2.05605 0.00109 0.00000 0.01962 0.01966 2.07571 A32 2.08649 -0.00130 0.00000 -0.01674 -0.01704 2.06945 A33 1.98584 0.00050 0.00000 -0.00001 0.00013 1.98597 A34 1.15655 0.00168 0.00000 0.03310 0.03316 1.18971 D1 2.86876 -0.00037 0.00000 0.00028 0.00011 2.86887 D2 0.36653 -0.00153 0.00000 -0.03368 -0.03358 0.33294 D3 -1.60079 -0.00017 0.00000 0.00863 0.00870 -1.59209 D4 -1.63395 0.00000 0.00000 0.02292 0.02243 -1.61152 D5 -0.67518 0.00103 0.00000 0.04585 0.04602 -0.62916 D6 3.10577 -0.00012 0.00000 0.01190 0.01232 3.11810 D7 1.13846 0.00123 0.00000 0.05421 0.05461 1.19306 D8 1.10530 0.00141 0.00000 0.06850 0.06834 1.17363 D9 -0.31857 -0.00023 0.00000 0.00962 0.00938 -0.30919 D10 -2.83750 -0.00050 0.00000 -0.02473 -0.02471 -2.86222 D11 1.59131 0.00010 0.00000 -0.00097 -0.00116 1.59015 D12 -3.05776 -0.00174 0.00000 -0.03643 -0.03697 -3.09473 D13 0.70649 -0.00201 0.00000 -0.07078 -0.07107 0.63542 D14 -1.14789 -0.00141 0.00000 -0.04702 -0.04751 -1.19540 D15 -0.94765 0.00057 0.00000 -0.00952 -0.00887 -0.95652 D16 1.17406 -0.00029 0.00000 -0.01983 -0.01915 1.15492 D17 1.16351 0.00066 0.00000 -0.00687 -0.00678 1.15673 D18 -2.99796 -0.00020 0.00000 -0.01718 -0.01706 -3.01501 D19 -3.10419 0.00051 0.00000 -0.00099 -0.00122 -3.10541 D20 -0.98247 -0.00035 0.00000 -0.01130 -0.01150 -0.99397 D21 0.96090 -0.00066 0.00000 0.00622 0.00589 0.96679 D22 -1.16339 -0.00008 0.00000 0.01119 0.01121 -1.15217 D23 3.10208 -0.00064 0.00000 0.00987 0.00964 3.11172 D24 -1.16515 -0.00035 0.00000 0.00932 0.00893 -1.15622 D25 2.99375 0.00024 0.00000 0.01429 0.01425 3.00800 D26 0.97603 -0.00033 0.00000 0.01297 0.01268 0.98871 D27 -0.80990 -0.00032 0.00000 -0.00078 -0.00105 -0.81096 D28 1.60613 -0.00102 0.00000 -0.01323 -0.01318 1.59295 D29 1.62400 -0.00043 0.00000 -0.01207 -0.01175 1.61224 D30 -2.84454 -0.00075 0.00000 -0.02385 -0.02367 -2.86821 D31 -0.30351 -0.00062 0.00000 -0.00658 -0.00666 -0.31016 D32 -1.21702 -0.00005 0.00000 0.01478 0.01455 -1.20247 D33 -1.19916 0.00053 0.00000 0.01594 0.01599 -1.18318 D34 0.61549 0.00022 0.00000 0.00416 0.00407 0.61956 D35 -3.12666 0.00034 0.00000 0.02143 0.02108 -3.10558 D36 -1.61358 0.00041 0.00000 0.01724 0.01724 -1.59635 D37 0.33337 -0.00126 0.00000 -0.00447 -0.00407 0.32930 D38 2.87068 -0.00058 0.00000 0.00080 0.00091 2.87159 D39 1.21069 -0.00078 0.00000 -0.01177 -0.01160 1.19909 D40 -3.12554 -0.00245 0.00000 -0.03347 -0.03291 3.12473 D41 -0.58823 -0.00177 0.00000 -0.02820 -0.02793 -0.61616 D42 -2.29283 -0.00050 0.00000 -0.01161 -0.01171 -2.30453 D43 1.41936 -0.00052 0.00000 -0.01042 -0.01024 1.40912 Item Value Threshold Converged? Maximum Force 0.008785 0.000450 NO RMS Force 0.002024 0.000300 NO Maximum Displacement 0.111827 0.001800 NO RMS Displacement 0.023907 0.001200 NO Predicted change in Energy=-1.506095D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.994077 -0.585607 -0.230110 2 1 0 2.297350 -0.684303 -1.257669 3 6 0 1.483839 -1.706363 0.417091 4 1 0 1.418439 -1.694534 1.489193 5 6 0 1.728625 0.687895 0.255579 6 1 0 2.099280 1.538721 -0.289309 7 1 0 1.686514 -2.680785 0.007154 8 1 0 1.680676 0.840974 1.317867 9 6 0 -0.753778 -0.254424 0.547344 10 1 0 -1.057944 -0.150039 1.573994 11 6 0 -0.251000 0.862306 -0.106612 12 1 0 -0.182984 0.849984 -1.178821 13 6 0 -0.491159 -1.532204 0.064514 14 1 0 -0.880178 -2.381384 0.599893 15 1 0 -0.439268 1.839008 0.304338 16 1 0 -0.435472 -1.678434 -0.998293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075915 0.000000 3 C 1.391153 2.123965 0.000000 4 H 2.125343 3.055864 1.074161 0.000000 5 C 1.388584 2.120447 2.412152 2.700739 0.000000 6 H 2.127754 2.432856 3.377622 3.752406 1.076193 7 H 2.130883 2.441074 1.076395 1.800277 3.378091 8 H 2.128282 3.056165 2.709071 2.554785 1.074331 9 C 2.874860 3.571029 2.670584 2.771195 2.671219 10 H 3.572022 4.422867 3.197066 2.919783 3.194576 11 C 2.674335 3.195468 3.143563 3.445439 2.020028 12 H 2.774989 2.917586 3.443855 4.019631 2.395417 13 C 2.675676 3.200451 2.013766 2.388017 3.145279 14 H 3.489278 4.053062 2.465288 2.558565 4.042880 15 H 3.476428 4.036835 4.034935 4.164238 2.455035 16 H 2.772559 2.919571 2.384920 3.102391 3.443112 6 7 8 9 10 6 H 0.000000 7 H 4.250000 0.000000 8 H 1.801414 3.757765 0.000000 9 C 3.472073 3.483397 2.778519 0.000000 10 H 4.036319 4.048669 2.923654 1.075836 0.000000 11 C 2.452494 4.039851 2.400202 1.388355 2.121424 12 H 2.544468 4.167480 3.115568 2.127244 3.056729 13 C 4.033130 2.462679 3.452497 1.390976 2.123713 14 H 5.003506 2.651205 4.178164 2.131361 2.441183 15 H 2.624274 5.003578 2.552934 2.130827 2.439486 16 H 4.156647 2.553127 4.023692 2.125586 3.056161 11 12 13 14 15 11 C 0.000000 12 H 1.074434 0.000000 13 C 2.412600 2.704750 0.000000 14 H 3.378837 3.753884 1.076603 0.000000 15 H 1.076230 1.801003 3.380129 4.253641 0.000000 16 H 2.698978 2.547398 1.074264 1.801694 3.750900 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.411486 -0.012074 -0.278032 2 1 0 1.803527 -0.012411 -1.279979 3 6 0 0.961523 -1.216099 0.254099 4 1 0 0.810309 -1.283518 1.315423 5 6 0 0.987116 1.195911 0.259413 6 1 0 1.316400 2.112095 -0.199251 7 1 0 1.288842 -2.137814 -0.195266 8 1 0 0.840421 1.271083 1.321024 9 6 0 -1.408524 0.014435 0.280232 10 1 0 -1.801926 0.020405 1.281543 11 6 0 -0.965039 1.214244 -0.259499 12 1 0 -0.811174 1.281417 -1.320735 13 6 0 -0.986781 -1.198254 -0.254871 14 1 0 -1.333689 -2.113820 0.192866 15 1 0 -1.278363 2.139462 0.192244 16 1 0 -0.833026 -1.265882 -1.315921 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5901686 4.0425475 2.4756531 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.8332258884 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\chair_ts_guess_b.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999822 0.000133 -0.002541 0.018676 Ang= 2.16 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619273249 A.U. after 14 cycles NFock= 14 Conv=0.15D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000225367 0.000021863 0.000223929 2 1 -0.000082134 -0.000145493 0.000074098 3 6 0.000394724 0.000022313 0.000534608 4 1 0.000011519 -0.000244516 0.000250028 5 6 0.001901462 0.000056433 -0.001199929 6 1 0.000145675 0.000076630 0.000257808 7 1 -0.000821360 0.000155743 -0.000219353 8 1 -0.000876660 -0.000126525 -0.000168846 9 6 -0.001293288 0.000202255 -0.000593600 10 1 0.000101341 -0.000039321 -0.000032034 11 6 -0.000872466 0.000037777 0.000820257 12 1 0.000383880 -0.000187830 0.000234385 13 6 0.000697438 0.000543315 -0.000366274 14 1 0.001072794 0.000170795 0.000121238 15 1 -0.000062566 -0.000260874 0.000150286 16 1 -0.000474991 -0.000282564 -0.000086602 ------------------------------------------------------------------- Cartesian Forces: Max 0.001901462 RMS 0.000533880 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000660848 RMS 0.000223720 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 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06897 0.00833 0.00975 0.01276 0.01560 Eigenvalues --- 0.01606 0.01688 0.02257 0.02464 0.02634 Eigenvalues --- 0.02902 0.03156 0.03462 0.03727 0.04509 Eigenvalues --- 0.05768 0.06442 0.06697 0.07066 0.07493 Eigenvalues --- 0.07642 0.09071 0.10013 0.12229 0.13328 Eigenvalues --- 0.13578 0.13905 0.19059 0.31794 0.34659 Eigenvalues --- 0.37214 0.37427 0.39034 0.39077 0.39693 Eigenvalues --- 0.39802 0.39871 0.39945 0.40414 0.43112 Eigenvalues --- 0.47104 0.53710 Eigenvectors required to have negative eigenvalues: R10 R6 D12 D9 D40 1 -0.49120 0.41381 -0.25060 -0.23653 -0.22087 D37 R7 R11 D42 R3 1 -0.19469 0.17753 -0.17141 0.16928 0.15810 RFO step: Lambda0=1.409009324D-06 Lambda=-1.88593549D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00895631 RMS(Int)= 0.00008971 Iteration 2 RMS(Cart)= 0.00007792 RMS(Int)= 0.00004396 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004396 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03318 -0.00008 0.00000 -0.00020 -0.00020 2.03298 R2 2.62890 -0.00004 0.00000 -0.00040 -0.00040 2.62850 R3 2.62404 -0.00020 0.00000 0.00179 0.00176 2.62580 R4 2.02987 0.00025 0.00000 0.00056 0.00056 2.03043 R5 2.03409 -0.00005 0.00000 0.00049 0.00045 2.03454 R6 3.80547 0.00024 0.00000 -0.01005 -0.00995 3.79552 R7 4.65872 -0.00032 0.00000 -0.04845 -0.04852 4.61020 R8 2.03371 -0.00026 0.00000 0.00007 0.00012 2.03383 R9 2.03019 -0.00015 0.00000 -0.00046 -0.00046 2.02973 R10 3.81730 0.00061 0.00000 -0.00450 -0.00445 3.81285 R11 4.63454 0.00035 0.00000 0.01736 0.01728 4.65182 R12 5.01005 -0.00050 0.00000 -0.06940 -0.06940 4.94066 R13 2.03304 -0.00006 0.00000 -0.00029 -0.00029 2.03275 R14 2.62361 -0.00046 0.00000 0.00006 0.00006 2.62367 R15 2.62856 -0.00010 0.00000 -0.00269 -0.00266 2.62590 R16 2.03039 -0.00021 0.00000 -0.00098 -0.00098 2.02941 R17 2.03378 -0.00017 0.00000 -0.00045 -0.00045 2.03333 R18 2.03448 -0.00003 0.00000 -0.00106 -0.00102 2.03346 R19 2.03006 0.00010 0.00000 0.00021 0.00021 2.03027 A1 2.06440 -0.00010 0.00000 0.00002 0.00003 2.06443 A2 2.06243 0.00008 0.00000 0.00295 0.00297 2.06540 A3 2.10136 0.00000 0.00000 -0.00144 -0.00147 2.09989 A4 2.06894 0.00023 0.00000 0.00646 0.00643 2.07537 A5 2.07496 -0.00009 0.00000 -0.00057 -0.00061 2.07435 A6 1.78092 -0.00010 0.00000 -0.00076 -0.00072 1.78020 A7 2.22282 -0.00004 0.00000 0.00617 0.00618 2.22899 A8 1.98400 -0.00002 0.00000 0.00081 0.00077 1.98477 A9 1.68513 0.00004 0.00000 0.00245 0.00243 1.68756 A10 1.44106 -0.00007 0.00000 -0.00462 -0.00463 1.43642 A11 1.76836 -0.00014 0.00000 -0.01314 -0.01316 1.75520 A12 2.07388 0.00050 0.00000 0.00773 0.00767 2.08155 A13 2.07723 -0.00003 0.00000 0.00101 0.00092 2.07816 A14 1.77605 0.00009 0.00000 0.00346 0.00343 1.77948 A15 1.98598 -0.00016 0.00000 -0.00407 -0.00402 1.98196 A16 1.69234 -0.00066 0.00000 -0.02571 -0.02573 1.66662 A17 2.06444 0.00006 0.00000 0.00094 0.00090 2.06534 A18 2.06435 0.00008 0.00000 0.00054 0.00052 2.06487 A19 2.10252 -0.00022 0.00000 -0.00522 -0.00523 2.09729 A20 1.77317 0.00023 0.00000 0.00767 0.00769 1.78086 A21 1.68696 -0.00042 0.00000 -0.01120 -0.01119 1.67576 A22 1.75313 0.00011 0.00000 0.00636 0.00635 1.75948 A23 2.21928 0.00014 0.00000 0.00488 0.00489 2.22417 A24 1.43857 -0.00016 0.00000 -0.00631 -0.00628 1.43229 A25 1.51656 0.00002 0.00000 0.00509 0.00507 1.52162 A26 2.07574 -0.00005 0.00000 0.00034 0.00033 2.07607 A27 2.07917 -0.00011 0.00000 -0.00408 -0.00409 2.07508 A28 1.98508 0.00020 0.00000 0.00196 0.00198 1.98706 A29 1.77607 0.00027 0.00000 0.00726 0.00718 1.78325 A30 1.68163 0.00019 0.00000 0.01179 0.01178 1.69340 A31 2.07571 -0.00020 0.00000 -0.00336 -0.00334 2.07237 A32 2.06945 0.00010 0.00000 0.00459 0.00449 2.07394 A33 1.98597 0.00002 0.00000 0.00156 0.00159 1.98756 A34 1.18971 0.00021 0.00000 0.01635 0.01632 1.20603 D1 2.86887 -0.00007 0.00000 -0.01121 -0.01122 2.85765 D2 0.33294 -0.00028 0.00000 -0.02323 -0.02321 0.30974 D3 -1.59209 0.00000 0.00000 -0.00644 -0.00644 -1.59853 D4 -1.61152 0.00001 0.00000 -0.00750 -0.00748 -1.61900 D5 -0.62916 -0.00011 0.00000 -0.00582 -0.00581 -0.63497 D6 3.11810 -0.00031 0.00000 -0.01784 -0.01780 3.10030 D7 1.19306 -0.00004 0.00000 -0.00104 -0.00103 1.19203 D8 1.17363 -0.00002 0.00000 -0.00210 -0.00207 1.17156 D9 -0.30919 -0.00004 0.00000 -0.00858 -0.00863 -0.31781 D10 -2.86222 -0.00056 0.00000 -0.01576 -0.01575 -2.87797 D11 1.59015 0.00019 0.00000 0.01254 0.01260 1.60275 D12 -3.09473 0.00003 0.00000 -0.01339 -0.01345 -3.10819 D13 0.63542 -0.00049 0.00000 -0.02057 -0.02058 0.61484 D14 -1.19540 0.00026 0.00000 0.00773 0.00777 -1.18763 D15 -0.95652 -0.00026 0.00000 -0.00870 -0.00872 -0.96524 D16 1.15492 -0.00003 0.00000 0.00163 0.00169 1.15660 D17 1.15673 -0.00003 0.00000 -0.00130 -0.00135 1.15538 D18 -3.01501 0.00020 0.00000 0.00903 0.00906 -3.00595 D19 -3.10541 -0.00007 0.00000 -0.00273 -0.00281 -3.10822 D20 -0.99397 0.00016 0.00000 0.00761 0.00760 -0.98637 D21 0.96679 -0.00021 0.00000 -0.00837 -0.00843 0.95837 D22 -1.15217 -0.00008 0.00000 -0.00725 -0.00726 -1.15943 D23 3.11172 -0.00021 0.00000 -0.00776 -0.00774 3.10398 D24 -1.15622 0.00001 0.00000 -0.00215 -0.00223 -1.15845 D25 3.00800 0.00014 0.00000 -0.00103 -0.00106 3.00694 D26 0.98871 0.00001 0.00000 -0.00154 -0.00154 0.98716 D27 -0.81096 -0.00026 0.00000 -0.01427 -0.01433 -0.82528 D28 1.59295 0.00013 0.00000 0.00220 0.00219 1.59514 D29 1.61224 -0.00006 0.00000 -0.00104 -0.00106 1.61118 D30 -2.86821 -0.00024 0.00000 -0.00630 -0.00630 -2.87451 D31 -0.31016 -0.00011 0.00000 -0.00893 -0.00893 -0.31909 D32 -1.20247 0.00039 0.00000 0.01412 0.01408 -1.18839 D33 -1.18318 0.00020 0.00000 0.01088 0.01083 -1.17235 D34 0.61956 0.00002 0.00000 0.00562 0.00559 0.62515 D35 -3.10558 0.00015 0.00000 0.00299 0.00296 -3.10262 D36 -1.59635 0.00021 0.00000 0.00643 0.00642 -1.58992 D37 0.32930 -0.00009 0.00000 -0.01917 -0.01916 0.31013 D38 2.87159 -0.00021 0.00000 -0.01368 -0.01374 2.85785 D39 1.19909 -0.00006 0.00000 -0.00541 -0.00539 1.19370 D40 3.12473 -0.00035 0.00000 -0.03102 -0.03098 3.09376 D41 -0.61616 -0.00048 0.00000 -0.02552 -0.02555 -0.64171 D42 -2.30453 -0.00008 0.00000 0.00267 0.00247 -2.30207 D43 1.40912 0.00001 0.00000 -0.00367 -0.00376 1.40536 Item Value Threshold Converged? Maximum Force 0.000661 0.000450 NO RMS Force 0.000224 0.000300 YES Maximum Displacement 0.048198 0.001800 NO RMS Displacement 0.008961 0.001200 NO Predicted change in Energy=-9.504342D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.995500 -0.587890 -0.233044 2 1 0 2.305642 -0.693080 -1.257792 3 6 0 1.482312 -1.704698 0.418181 4 1 0 1.416867 -1.696205 1.490610 5 6 0 1.729465 0.688311 0.247881 6 1 0 2.109122 1.541749 -0.286748 7 1 0 1.670932 -2.680208 0.003522 8 1 0 1.660020 0.842317 1.308600 9 6 0 -0.758428 -0.253993 0.546805 10 1 0 -1.062800 -0.153118 1.573586 11 6 0 -0.249868 0.862860 -0.102521 12 1 0 -0.175827 0.852504 -1.173831 13 6 0 -0.486446 -1.527610 0.062215 14 1 0 -0.854673 -2.378522 0.608355 15 1 0 -0.442843 1.837357 0.310851 16 1 0 -0.441960 -1.678964 -1.000514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075807 0.000000 3 C 1.390941 2.123707 0.000000 4 H 2.129357 3.057760 1.074457 0.000000 5 C 1.389516 2.123034 2.411759 2.707030 0.000000 6 H 2.133345 2.444587 3.380716 3.758001 1.076255 7 H 2.130517 2.437714 1.076633 1.801178 3.377878 8 H 2.129485 3.059516 2.704018 2.556628 1.074088 9 C 2.881626 3.583000 2.672453 2.775365 2.677108 10 H 3.578567 4.433358 3.196867 2.921772 3.203473 11 C 2.676452 3.207216 3.140690 3.444545 2.017675 12 H 2.770285 2.924649 3.438490 4.016446 2.382932 13 C 2.670264 3.199159 2.008502 2.385652 3.139275 14 H 3.469553 4.038664 2.439611 2.530578 4.026559 15 H 3.481834 4.051904 4.032853 4.163702 2.458291 16 H 2.778608 2.930439 2.390854 3.108253 3.446385 6 7 8 9 10 6 H 0.000000 7 H 4.254550 0.000000 8 H 1.798898 3.756532 0.000000 9 C 3.484587 3.476127 2.762448 0.000000 10 H 4.049013 4.040369 2.911161 1.075685 0.000000 11 C 2.461639 4.031631 2.374733 1.388387 2.121887 12 H 2.546167 4.156529 3.087539 2.127051 3.057171 13 C 4.034813 2.446673 3.431814 1.389569 2.122653 14 H 4.995379 2.614482 4.145821 2.127598 2.434628 15 H 2.637619 4.997088 2.531332 2.128149 2.437383 16 H 4.170188 2.544580 4.013376 2.127178 3.056083 11 12 13 14 15 11 C 0.000000 12 H 1.073915 0.000000 13 C 2.407791 2.699859 0.000000 14 H 3.373083 3.751872 1.076062 0.000000 15 H 1.075993 1.801531 3.374423 4.246381 0.000000 16 H 2.702621 2.551312 1.074375 1.802269 3.752891 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.414049 0.013069 -0.275513 2 1 0 1.816605 0.014939 -1.273164 3 6 0 0.982272 -1.196440 0.258691 4 1 0 0.829263 -1.270585 1.319610 5 6 0 0.963897 1.215248 0.256352 6 1 0 1.284474 2.140747 -0.189749 7 1 0 1.315604 -2.113684 -0.195942 8 1 0 0.791043 1.285751 1.314093 9 6 0 -1.414266 -0.013931 0.275555 10 1 0 -1.810776 -0.019586 1.275478 11 6 0 -0.987230 1.194979 -0.257169 12 1 0 -0.825587 1.268146 -1.316325 13 6 0 -0.958227 -1.212636 -0.259269 14 1 0 -1.268719 -2.135180 0.199444 15 1 0 -1.324652 2.110831 0.195736 16 1 0 -0.810224 -1.283116 -1.321064 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5990609 4.0436783 2.4770735 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.9322646162 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\chair_ts_guess_b.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999952 -0.000088 0.001348 -0.009668 Ang= -1.12 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619267352 A.U. after 11 cycles NFock= 11 Conv=0.77D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004978 0.001789103 0.001268361 2 1 -0.000216219 0.000099571 0.000030724 3 6 -0.000936165 -0.000649434 -0.000885159 4 1 0.000093924 0.000193142 -0.000161339 5 6 0.001321903 -0.000574242 0.000900820 6 1 -0.000433349 -0.000390292 -0.000552352 7 1 0.000218550 0.000293186 0.000286456 8 1 0.001104740 -0.000578737 0.000211373 9 6 0.000962849 0.001420772 -0.000656158 10 1 0.000140680 0.000034403 0.000063337 11 6 -0.002228799 0.000674741 -0.000623231 12 1 -0.000521822 0.000037888 -0.000197263 13 6 0.000423752 -0.002201087 0.000885187 14 1 -0.000662898 -0.000260231 -0.000591306 15 1 0.000439546 0.000221846 -0.000106916 16 1 0.000298283 -0.000110630 0.000127467 ------------------------------------------------------------------- Cartesian Forces: Max 0.002228799 RMS 0.000776368 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001619042 RMS 0.000414165 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 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07577 0.00958 0.01019 0.01270 0.01562 Eigenvalues --- 0.01589 0.01656 0.02253 0.02484 0.02699 Eigenvalues --- 0.02917 0.03396 0.03644 0.03805 0.04951 Eigenvalues --- 0.05788 0.06477 0.06686 0.07065 0.07535 Eigenvalues --- 0.07657 0.09141 0.10052 0.12168 0.13460 Eigenvalues --- 0.13546 0.13897 0.19131 0.31859 0.34713 Eigenvalues --- 0.37221 0.37491 0.39033 0.39078 0.39697 Eigenvalues --- 0.39803 0.39872 0.39945 0.40416 0.43213 Eigenvalues --- 0.47105 0.53724 Eigenvectors required to have negative eigenvalues: R10 R6 R7 D12 D9 1 -0.47173 0.43261 0.25270 -0.23370 -0.22379 R12 R11 D40 D42 D37 1 0.20898 -0.19650 -0.16672 0.16495 -0.16068 RFO step: Lambda0=4.599809565D-05 Lambda=-1.53120287D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00550908 RMS(Int)= 0.00003151 Iteration 2 RMS(Cart)= 0.00002844 RMS(Int)= 0.00001308 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001308 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03298 -0.00010 0.00000 0.00004 0.00004 2.03302 R2 2.62850 0.00031 0.00000 -0.00219 -0.00219 2.62631 R3 2.62580 -0.00133 0.00000 -0.00037 -0.00038 2.62542 R4 2.03043 -0.00017 0.00000 -0.00021 -0.00021 2.03022 R5 2.03454 -0.00024 0.00000 -0.00081 -0.00082 2.03372 R6 3.79552 -0.00037 0.00000 0.01756 0.01757 3.81309 R7 4.61020 0.00029 0.00000 0.02871 0.02871 4.63891 R8 2.03383 -0.00010 0.00000 -0.00060 -0.00059 2.03324 R9 2.02973 0.00005 0.00000 0.00026 0.00026 2.02999 R10 3.81285 0.00131 0.00000 0.00179 0.00180 3.81465 R11 4.65182 0.00008 0.00000 -0.00408 -0.00409 4.64773 R12 4.94066 -0.00006 0.00000 0.03236 0.03236 4.97302 R13 2.03275 0.00002 0.00000 0.00026 0.00026 2.03301 R14 2.62367 0.00009 0.00000 0.00128 0.00129 2.62496 R15 2.62590 0.00162 0.00000 -0.00031 -0.00031 2.62560 R16 2.02941 0.00016 0.00000 0.00058 0.00058 2.02998 R17 2.03333 0.00008 0.00000 0.00001 0.00001 2.03334 R18 2.03346 -0.00008 0.00000 0.00024 0.00024 2.03370 R19 2.03027 -0.00010 0.00000 -0.00004 -0.00004 2.03023 A1 2.06443 -0.00037 0.00000 -0.00222 -0.00221 2.06221 A2 2.06540 -0.00013 0.00000 -0.00191 -0.00190 2.06349 A3 2.09989 0.00051 0.00000 0.00313 0.00311 2.10300 A4 2.07537 -0.00054 0.00000 -0.00095 -0.00096 2.07441 A5 2.07435 0.00035 0.00000 0.00113 0.00113 2.07549 A6 1.78020 0.00022 0.00000 -0.00268 -0.00266 1.77754 A7 2.22899 0.00013 0.00000 -0.00631 -0.00628 2.22271 A8 1.98477 0.00005 0.00000 0.00067 0.00067 1.98544 A9 1.68756 0.00018 0.00000 -0.00018 -0.00019 1.68737 A10 1.43642 0.00025 0.00000 0.00203 0.00202 1.43844 A11 1.75520 -0.00017 0.00000 0.00146 0.00146 1.75666 A12 2.08155 -0.00018 0.00000 -0.00422 -0.00425 2.07730 A13 2.07816 -0.00043 0.00000 -0.00540 -0.00545 2.07270 A14 1.77948 -0.00006 0.00000 -0.00207 -0.00207 1.77741 A15 1.98196 0.00049 0.00000 0.00269 0.00266 1.98462 A16 1.66662 0.00097 0.00000 0.01876 0.01878 1.68540 A17 2.06534 -0.00021 0.00000 -0.00200 -0.00200 2.06334 A18 2.06487 -0.00040 0.00000 -0.00211 -0.00211 2.06276 A19 2.09729 0.00064 0.00000 0.00558 0.00557 2.10287 A20 1.78086 -0.00066 0.00000 -0.00426 -0.00424 1.77662 A21 1.67576 0.00050 0.00000 0.00910 0.00910 1.68487 A22 1.75948 -0.00009 0.00000 -0.00389 -0.00390 1.75558 A23 2.22417 -0.00064 0.00000 -0.00376 -0.00374 2.22043 A24 1.43229 0.00028 0.00000 0.00651 0.00651 1.43879 A25 1.52162 0.00005 0.00000 -0.00205 -0.00205 1.51957 A26 2.07607 -0.00004 0.00000 -0.00210 -0.00210 2.07397 A27 2.07508 0.00037 0.00000 0.00262 0.00262 2.07769 A28 1.98706 -0.00019 0.00000 -0.00093 -0.00092 1.98614 A29 1.78325 -0.00046 0.00000 -0.00662 -0.00662 1.77663 A30 1.69340 0.00000 0.00000 -0.00591 -0.00590 1.68750 A31 2.07237 0.00043 0.00000 0.00283 0.00284 2.07521 A32 2.07394 -0.00022 0.00000 0.00119 0.00114 2.07508 A33 1.98756 -0.00018 0.00000 -0.00124 -0.00122 1.98634 A34 1.20603 -0.00034 0.00000 -0.00580 -0.00580 1.20023 D1 2.85765 0.00019 0.00000 0.00893 0.00892 2.86657 D2 0.30974 0.00044 0.00000 0.00718 0.00718 0.31692 D3 -1.59853 0.00035 0.00000 0.00669 0.00668 -1.59185 D4 -1.61900 0.00015 0.00000 0.00628 0.00628 -1.61272 D5 -0.63497 0.00021 0.00000 0.00534 0.00534 -0.62963 D6 3.10030 0.00045 0.00000 0.00359 0.00360 3.10390 D7 1.19203 0.00037 0.00000 0.00310 0.00310 1.19513 D8 1.17156 0.00017 0.00000 0.00269 0.00270 1.17426 D9 -0.31781 0.00056 0.00000 -0.00346 -0.00346 -0.32127 D10 -2.87797 0.00063 0.00000 0.00861 0.00860 -2.86937 D11 1.60275 -0.00035 0.00000 -0.01066 -0.01065 1.59209 D12 -3.10819 0.00059 0.00000 0.00020 0.00019 -3.10800 D13 0.61484 0.00066 0.00000 0.01227 0.01225 0.62709 D14 -1.18763 -0.00031 0.00000 -0.00701 -0.00700 -1.19463 D15 -0.96524 0.00082 0.00000 0.00481 0.00480 -0.96045 D16 1.15660 0.00046 0.00000 0.00228 0.00230 1.15891 D17 1.15538 0.00037 0.00000 0.00303 0.00301 1.15840 D18 -3.00595 0.00001 0.00000 0.00050 0.00052 -3.00544 D19 -3.10822 0.00043 0.00000 0.00400 0.00398 -3.10424 D20 -0.98637 0.00007 0.00000 0.00147 0.00149 -0.98489 D21 0.95837 -0.00006 0.00000 0.00158 0.00156 0.95993 D22 -1.15943 -0.00001 0.00000 0.00201 0.00201 -1.15742 D23 3.10398 0.00006 0.00000 0.00140 0.00141 3.10539 D24 -1.15845 0.00011 0.00000 0.00201 0.00199 -1.15646 D25 3.00694 0.00016 0.00000 0.00244 0.00243 3.00937 D26 0.98716 0.00024 0.00000 0.00183 0.00183 0.98899 D27 -0.82528 0.00009 0.00000 0.00107 0.00107 -0.82422 D28 1.59514 -0.00006 0.00000 -0.00458 -0.00459 1.59055 D29 1.61118 0.00022 0.00000 -0.00189 -0.00189 1.60930 D30 -2.87451 0.00012 0.00000 0.00292 0.00292 -2.87159 D31 -0.31909 0.00033 0.00000 0.00187 0.00187 -0.31722 D32 -1.18839 -0.00006 0.00000 -0.00868 -0.00869 -1.19708 D33 -1.17235 0.00022 0.00000 -0.00599 -0.00599 -1.17834 D34 0.62515 0.00012 0.00000 -0.00118 -0.00118 0.62397 D35 -3.10262 0.00033 0.00000 -0.00223 -0.00223 -3.10485 D36 -1.58992 0.00002 0.00000 -0.00031 -0.00030 -1.59023 D37 0.31013 0.00039 0.00000 0.00593 0.00593 0.31606 D38 2.85785 0.00039 0.00000 0.01051 0.01051 2.86836 D39 1.19370 0.00007 0.00000 0.00380 0.00382 1.19752 D40 3.09376 0.00044 0.00000 0.01004 0.01005 3.10381 D41 -0.64171 0.00044 0.00000 0.01462 0.01463 -0.62708 D42 -2.30207 0.00011 0.00000 0.00378 0.00374 -2.29833 D43 1.40536 0.00014 0.00000 -0.00129 -0.00131 1.40405 Item Value Threshold Converged? Maximum Force 0.001619 0.000450 NO RMS Force 0.000414 0.000300 NO Maximum Displacement 0.027645 0.001800 NO RMS Displacement 0.005508 0.001200 NO Predicted change in Energy=-5.383415D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.993769 -0.586014 -0.229580 2 1 0 2.297081 -0.689224 -1.256592 3 6 0 1.486140 -1.704922 0.419923 4 1 0 1.419963 -1.696450 1.492197 5 6 0 1.728239 0.689760 0.252177 6 1 0 2.106926 1.540511 -0.286775 7 1 0 1.678157 -2.679206 0.005072 8 1 0 1.674649 0.840272 1.314453 9 6 0 -0.756395 -0.254567 0.544310 10 1 0 -1.058049 -0.152714 1.571941 11 6 0 -0.250740 0.864008 -0.105776 12 1 0 -0.182498 0.853398 -1.177775 13 6 0 -0.491836 -1.530180 0.061329 14 1 0 -0.866731 -2.380156 0.604631 15 1 0 -0.441304 1.839023 0.307510 16 1 0 -0.440354 -1.682728 -1.000890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075828 0.000000 3 C 1.389783 2.121313 0.000000 4 H 2.127636 3.056089 1.074348 0.000000 5 C 1.389314 2.121689 2.412727 2.706784 0.000000 6 H 2.130301 2.438939 3.378998 3.756937 1.075942 7 H 2.129819 2.436163 1.076198 1.801115 3.378388 8 H 2.126068 3.055660 2.704391 2.555664 1.074224 9 C 2.876136 3.571539 2.673568 2.777417 2.674042 10 H 3.570268 4.421011 3.195214 2.920620 3.196082 11 C 2.675016 3.198172 3.145237 3.449741 2.018626 12 H 2.776169 2.921337 3.447027 4.024718 2.392166 13 C 2.674754 3.197214 2.017799 2.393742 3.145359 14 H 3.478119 4.041424 2.454804 2.546409 4.035155 15 H 3.478340 4.041930 4.035743 4.167417 2.455765 16 H 2.778966 2.923351 2.393863 3.110699 3.449879 6 7 8 9 10 6 H 0.000000 7 H 4.251474 0.000000 8 H 1.800314 3.755159 0.000000 9 C 3.480174 3.478031 2.775206 0.000000 10 H 4.042141 4.040429 2.918897 1.075823 0.000000 11 C 2.459473 4.035753 2.392642 1.389068 2.121369 12 H 2.550973 4.164188 3.108113 2.126622 3.056107 13 C 4.037806 2.456073 3.447176 1.389406 2.121310 14 H 5.000886 2.631608 4.163366 2.129305 2.435936 15 H 2.633583 4.999798 2.547292 2.130370 2.438478 16 H 4.169875 2.548140 4.024870 2.127714 3.056460 11 12 13 14 15 11 C 0.000000 12 H 1.074222 0.000000 13 C 2.412092 2.704166 0.000000 14 H 3.377680 3.755132 1.076189 0.000000 15 H 1.075998 1.801251 3.378562 4.250969 0.000000 16 H 2.706113 2.555330 1.074351 1.801638 3.756945 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.411185 -0.003218 -0.278149 2 1 0 1.802862 -0.005016 -1.280142 3 6 0 0.972390 -1.208613 0.256620 4 1 0 0.822082 -1.280821 1.317947 5 6 0 0.978724 1.204106 0.256212 6 1 0 1.308662 2.123023 -0.195874 7 1 0 1.295648 -2.128429 -0.199060 8 1 0 0.827039 1.274838 1.317318 9 6 0 -1.410525 0.003490 0.278689 10 1 0 -1.800468 0.004059 1.281355 11 6 0 -0.973608 1.208402 -0.256847 12 1 0 -0.821054 1.278670 -1.317857 13 6 0 -0.978949 -1.203684 -0.256963 14 1 0 -1.305546 -2.121763 0.199818 15 1 0 -1.295378 2.129193 0.197443 16 1 0 -0.829148 -1.276647 -1.318314 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5900494 4.0401497 2.4743016 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.8179311455 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\chair_ts_guess_b.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 0.000049 -0.001520 0.006110 Ang= 0.72 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619315920 A.U. after 11 cycles NFock= 11 Conv=0.50D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000151720 -0.000118200 -0.000027447 2 1 -0.000003506 0.000065413 -0.000026368 3 6 0.000330315 -0.000028612 -0.000378213 4 1 -0.000277699 0.000081235 -0.000060472 5 6 0.000720662 -0.000325267 0.000257180 6 1 -0.000286033 0.000041756 -0.000281964 7 1 -0.000102783 0.000068756 0.000030131 8 1 -0.000256076 0.000066778 0.000072442 9 6 -0.000455756 0.000173512 -0.000073778 10 1 0.000014487 0.000019820 0.000004632 11 6 -0.000142289 0.000126968 0.000011916 12 1 0.000092684 0.000032676 -0.000035351 13 6 -0.000070867 -0.000217704 0.000501234 14 1 0.000058469 0.000006004 -0.000142996 15 1 0.000015171 -0.000028199 0.000068963 16 1 0.000211501 0.000035064 0.000080091 ------------------------------------------------------------------- Cartesian Forces: Max 0.000720662 RMS 0.000204426 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000271122 RMS 0.000094703 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 5 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06580 0.00901 0.01040 0.01291 0.01568 Eigenvalues --- 0.01611 0.01876 0.02225 0.02503 0.02735 Eigenvalues --- 0.02910 0.03353 0.03625 0.03797 0.05624 Eigenvalues --- 0.05828 0.06506 0.06693 0.07082 0.07550 Eigenvalues --- 0.07727 0.09195 0.10051 0.12172 0.13530 Eigenvalues --- 0.13798 0.14230 0.19185 0.31923 0.34747 Eigenvalues --- 0.37248 0.37492 0.39039 0.39080 0.39710 Eigenvalues --- 0.39812 0.39873 0.39951 0.40417 0.43296 Eigenvalues --- 0.47118 0.53757 Eigenvectors required to have negative eigenvalues: R10 R6 R7 D12 R11 1 -0.46998 0.43874 0.25001 -0.21971 -0.21155 D9 R12 D40 D37 D42 1 -0.20530 0.19338 -0.17489 -0.16661 0.16277 RFO step: Lambda0=6.237094975D-07 Lambda=-1.30685339D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00173937 RMS(Int)= 0.00000447 Iteration 2 RMS(Cart)= 0.00000359 RMS(Int)= 0.00000272 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000272 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03302 0.00002 0.00000 0.00000 0.00000 2.03301 R2 2.62631 -0.00010 0.00000 -0.00045 -0.00045 2.62586 R3 2.62542 -0.00002 0.00000 0.00018 0.00018 2.62560 R4 2.03022 -0.00004 0.00000 -0.00015 -0.00015 2.03007 R5 2.03372 -0.00012 0.00000 -0.00022 -0.00022 2.03350 R6 3.81309 0.00009 0.00000 0.00268 0.00268 3.81577 R7 4.63891 0.00005 0.00000 0.00772 0.00772 4.64662 R8 2.03324 0.00011 0.00000 0.00030 0.00030 2.03354 R9 2.02999 0.00009 0.00000 0.00011 0.00011 2.03010 R10 3.81465 0.00027 0.00000 0.00060 0.00060 3.81525 R11 4.64773 -0.00009 0.00000 -0.00800 -0.00800 4.63973 R12 4.97302 -0.00006 0.00000 0.00504 0.00504 4.97806 R13 2.03301 0.00000 0.00000 -0.00004 -0.00004 2.03297 R14 2.62496 0.00008 0.00000 0.00063 0.00063 2.62559 R15 2.62560 0.00018 0.00000 0.00026 0.00026 2.62586 R16 2.02998 0.00004 0.00000 0.00003 0.00003 2.03001 R17 2.03334 0.00000 0.00000 0.00003 0.00003 2.03338 R18 2.03370 -0.00013 0.00000 -0.00010 -0.00010 2.03360 R19 2.03023 -0.00007 0.00000 -0.00018 -0.00018 2.03005 A1 2.06221 0.00009 0.00000 0.00139 0.00139 2.06360 A2 2.06349 0.00000 0.00000 -0.00003 -0.00003 2.06347 A3 2.10300 -0.00011 0.00000 -0.00128 -0.00128 2.10172 A4 2.07441 0.00001 0.00000 0.00045 0.00044 2.07485 A5 2.07549 -0.00001 0.00000 0.00127 0.00126 2.07675 A6 1.77754 0.00013 0.00000 -0.00019 -0.00019 1.77735 A7 2.22271 0.00009 0.00000 -0.00124 -0.00124 2.22147 A8 1.98544 0.00006 0.00000 0.00075 0.00074 1.98618 A9 1.68737 -0.00022 0.00000 -0.00415 -0.00415 1.68322 A10 1.43844 -0.00013 0.00000 -0.00194 -0.00194 1.43651 A11 1.75666 0.00000 0.00000 -0.00015 -0.00015 1.75651 A12 2.07730 -0.00001 0.00000 0.00050 0.00049 2.07779 A13 2.07270 0.00014 0.00000 0.00241 0.00241 2.07511 A14 1.77741 0.00010 0.00000 -0.00025 -0.00025 1.77715 A15 1.98462 0.00006 0.00000 0.00144 0.00143 1.98605 A16 1.68540 -0.00020 0.00000 -0.00218 -0.00218 1.68321 A17 2.06334 0.00002 0.00000 0.00028 0.00028 2.06362 A18 2.06276 0.00004 0.00000 0.00092 0.00092 2.06368 A19 2.10287 -0.00009 0.00000 -0.00132 -0.00132 2.10155 A20 1.77662 -0.00002 0.00000 0.00059 0.00059 1.77721 A21 1.68487 -0.00008 0.00000 -0.00057 -0.00057 1.68430 A22 1.75558 0.00005 0.00000 -0.00025 -0.00025 1.75533 A23 2.22043 0.00004 0.00000 0.00198 0.00198 2.22241 A24 1.43879 -0.00010 0.00000 -0.00102 -0.00102 1.43777 A25 1.51957 0.00002 0.00000 -0.00122 -0.00122 1.51835 A26 2.07397 0.00009 0.00000 0.00044 0.00044 2.07441 A27 2.07769 -0.00008 0.00000 -0.00052 -0.00052 2.07717 A28 1.98614 0.00002 0.00000 0.00020 0.00020 1.98633 A29 1.77663 0.00010 0.00000 0.00124 0.00123 1.77786 A30 1.68750 -0.00018 0.00000 -0.00459 -0.00459 1.68291 A31 2.07521 0.00009 0.00000 0.00141 0.00141 2.07662 A32 2.07508 -0.00002 0.00000 -0.00091 -0.00091 2.07416 A33 1.98634 -0.00005 0.00000 -0.00056 -0.00056 1.98578 A34 1.20023 0.00003 0.00000 -0.00125 -0.00125 1.19898 D1 2.86657 0.00013 0.00000 0.00508 0.00508 2.87165 D2 0.31692 0.00002 0.00000 0.00038 0.00038 0.31730 D3 -1.59185 -0.00005 0.00000 0.00016 0.00016 -1.59169 D4 -1.61272 0.00001 0.00000 0.00173 0.00173 -1.61099 D5 -0.62963 0.00007 0.00000 0.00534 0.00534 -0.62429 D6 3.10390 -0.00004 0.00000 0.00064 0.00064 3.10454 D7 1.19513 -0.00011 0.00000 0.00041 0.00042 1.19555 D8 1.17426 -0.00005 0.00000 0.00199 0.00199 1.17625 D9 -0.32127 0.00023 0.00000 0.00480 0.00480 -0.31647 D10 -2.86937 -0.00014 0.00000 -0.00354 -0.00354 -2.87291 D11 1.59209 -0.00001 0.00000 -0.00164 -0.00163 1.59046 D12 -3.10800 0.00027 0.00000 0.00426 0.00426 -3.10374 D13 0.62709 -0.00010 0.00000 -0.00408 -0.00408 0.62301 D14 -1.19463 0.00003 0.00000 -0.00218 -0.00217 -1.19681 D15 -0.96045 0.00003 0.00000 0.00039 0.00039 -0.96006 D16 1.15891 -0.00002 0.00000 -0.00170 -0.00170 1.15720 D17 1.15840 0.00000 0.00000 -0.00051 -0.00051 1.15789 D18 -3.00544 -0.00005 0.00000 -0.00260 -0.00260 -3.00803 D19 -3.10424 0.00000 0.00000 -0.00086 -0.00086 -3.10510 D20 -0.98489 -0.00005 0.00000 -0.00295 -0.00295 -0.98784 D21 0.95993 0.00013 0.00000 0.00269 0.00268 0.96261 D22 -1.15742 0.00007 0.00000 0.00224 0.00224 -1.15518 D23 3.10539 0.00006 0.00000 0.00224 0.00224 3.10762 D24 -1.15646 0.00002 0.00000 0.00089 0.00090 -1.15557 D25 3.00937 -0.00004 0.00000 0.00045 0.00045 3.00983 D26 0.98899 -0.00005 0.00000 0.00045 0.00045 0.98945 D27 -0.82422 0.00010 0.00000 0.00367 0.00367 -0.82055 D28 1.59055 0.00005 0.00000 0.00055 0.00055 1.59110 D29 1.60930 0.00001 0.00000 0.00001 0.00001 1.60931 D30 -2.87159 -0.00003 0.00000 0.00040 0.00040 -2.87119 D31 -0.31722 0.00003 0.00000 0.00068 0.00068 -0.31654 D32 -1.19708 0.00012 0.00000 0.00074 0.00074 -1.19635 D33 -1.17834 0.00009 0.00000 0.00020 0.00020 -1.17813 D34 0.62397 0.00005 0.00000 0.00059 0.00059 0.62455 D35 -3.10485 0.00011 0.00000 0.00087 0.00087 -3.10398 D36 -1.59023 -0.00007 0.00000 -0.00188 -0.00188 -1.59210 D37 0.31606 0.00007 0.00000 0.00349 0.00349 0.31955 D38 2.86836 0.00009 0.00000 0.00318 0.00318 2.87154 D39 1.19752 -0.00015 0.00000 -0.00219 -0.00219 1.19533 D40 3.10381 -0.00001 0.00000 0.00317 0.00317 3.10698 D41 -0.62708 0.00001 0.00000 0.00286 0.00286 -0.62422 D42 -2.29833 -0.00012 0.00000 -0.00300 -0.00300 -2.30133 D43 1.40405 -0.00015 0.00000 -0.00255 -0.00255 1.40150 Item Value Threshold Converged? Maximum Force 0.000271 0.000450 YES RMS Force 0.000095 0.000300 YES Maximum Displacement 0.007263 0.001800 NO RMS Displacement 0.001739 0.001200 NO Predicted change in Energy=-6.220947D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.994585 -0.586556 -0.230914 2 1 0 2.296668 -0.688286 -1.258433 3 6 0 1.487916 -1.705255 0.419185 4 1 0 1.418833 -1.695471 1.491183 5 6 0 1.729262 0.688587 0.252893 6 1 0 2.103082 1.540743 -0.287555 7 1 0 1.678738 -2.680023 0.005214 8 1 0 1.673162 0.839542 1.315036 9 6 0 -0.757106 -0.254156 0.545525 10 1 0 -1.059681 -0.151151 1.572748 11 6 0 -0.249888 0.863533 -0.105581 12 1 0 -0.180850 0.852188 -1.177536 13 6 0 -0.491894 -1.529956 0.062999 14 1 0 -0.869206 -2.380669 0.603363 15 1 0 -0.439832 1.838920 0.307156 16 1 0 -0.436772 -1.681179 -0.999130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075825 0.000000 3 C 1.389544 2.121960 0.000000 4 H 2.127628 3.057026 1.074266 0.000000 5 C 1.389408 2.121753 2.411717 2.704341 0.000000 6 H 2.130817 2.438985 3.378523 3.755687 1.076102 7 H 2.130286 2.438373 1.076084 1.801387 3.378080 8 H 2.127681 3.057084 2.704230 2.553821 1.074282 9 C 2.878394 3.573272 2.676149 2.776035 2.675149 10 H 3.573697 4.423707 3.199406 2.921406 3.197714 11 C 2.675093 3.197211 3.145475 3.447142 2.018946 12 H 2.774634 2.918510 3.445985 4.021395 2.391949 13 C 2.675624 3.198542 2.019219 2.391231 3.145079 14 H 3.480827 4.043910 2.458887 2.548106 4.036730 15 H 3.478339 4.040578 4.036080 4.165151 2.455846 16 H 2.774861 2.919721 2.390945 3.105662 3.446020 6 7 8 9 10 6 H 0.000000 7 H 4.252134 0.000000 8 H 1.801336 3.755396 0.000000 9 C 3.477983 3.479957 2.773901 0.000000 10 H 4.040582 4.043673 2.918273 1.075802 0.000000 11 C 2.455238 4.035921 2.390993 1.389403 2.121824 12 H 2.546080 4.163349 3.106516 2.127207 3.056648 13 C 4.035589 2.457160 3.445226 1.389544 2.121987 14 H 5.000570 2.634277 4.164117 2.130250 2.438594 15 H 2.628499 5.000035 2.545452 2.130365 2.438508 16 H 4.163890 2.545933 4.020102 2.127197 3.056724 11 12 13 14 15 11 C 0.000000 12 H 1.074236 0.000000 13 C 2.411592 2.703754 0.000000 14 H 3.378017 3.754570 1.076136 0.000000 15 H 1.076016 1.801395 3.378113 4.251709 0.000000 16 H 2.703501 2.552503 1.074256 1.801185 3.754663 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.412022 0.002439 -0.278277 2 1 0 1.803340 0.003684 -1.280408 3 6 0 0.978574 -1.204519 0.256705 4 1 0 0.824537 -1.276370 1.317439 5 6 0 0.974169 1.207194 0.257732 6 1 0 1.295890 2.128490 -0.195816 7 1 0 1.304870 -2.123634 -0.197955 8 1 0 0.818638 1.277444 1.318371 9 6 0 -1.412048 -0.001924 0.278283 10 1 0 -1.803967 -0.001932 1.280156 11 6 0 -0.977868 1.204158 -0.257714 12 1 0 -0.823711 1.274452 -1.318506 13 6 0 -0.974336 -1.207431 -0.256501 14 1 0 -1.299665 -2.127645 0.196751 15 1 0 -1.303263 2.124063 0.195830 16 1 0 -0.819745 -1.278048 -1.317227 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5918825 4.0367648 2.4737035 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.8004740360 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\chair_ts_guess_b.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000019 0.000311 -0.002022 Ang= -0.23 deg. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619319819 A.U. after 10 cycles NFock= 10 Conv=0.42D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000035613 0.000053033 0.000464258 2 1 0.000022279 -0.000008758 0.000034349 3 6 0.000064005 -0.000068363 -0.000152973 4 1 0.000086558 0.000029153 -0.000024412 5 6 0.000053478 0.000107823 -0.000239457 6 1 0.000030994 -0.000107566 -0.000006607 7 1 -0.000094195 0.000036418 -0.000002061 8 1 0.000096215 -0.000071563 -0.000034044 9 6 0.000028078 -0.000050679 -0.000409380 10 1 -0.000022654 -0.000006829 -0.000010604 11 6 -0.000207798 0.000044801 0.000234558 12 1 0.000012412 0.000004715 0.000008894 13 6 -0.000309902 0.000003982 0.000076327 14 1 0.000252609 0.000017327 0.000050489 15 1 0.000008588 -0.000001671 0.000014826 16 1 -0.000056281 0.000018177 -0.000004162 ------------------------------------------------------------------- Cartesian Forces: Max 0.000464258 RMS 0.000130468 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000153491 RMS 0.000054031 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 5 6 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06328 0.00963 0.01161 0.01290 0.01572 Eigenvalues --- 0.01631 0.01866 0.02283 0.02512 0.02663 Eigenvalues --- 0.02923 0.03323 0.03743 0.03803 0.05797 Eigenvalues --- 0.05919 0.06487 0.06698 0.07099 0.07534 Eigenvalues --- 0.07835 0.09226 0.09835 0.11744 0.13526 Eigenvalues --- 0.13814 0.14517 0.19183 0.31933 0.34771 Eigenvalues --- 0.37275 0.37465 0.39045 0.39081 0.39709 Eigenvalues --- 0.39815 0.39875 0.39964 0.40417 0.43289 Eigenvalues --- 0.47122 0.53853 Eigenvectors required to have negative eigenvalues: R6 R10 R7 R11 D12 1 0.45355 -0.45299 0.25688 -0.21410 -0.20749 R12 D9 D40 D37 D42 1 0.19417 -0.19415 -0.17927 -0.17047 0.16575 RFO step: Lambda0=9.256186498D-09 Lambda=-3.45485387D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00082224 RMS(Int)= 0.00000091 Iteration 2 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03301 -0.00003 0.00000 0.00001 0.00001 2.03303 R2 2.62586 -0.00012 0.00000 -0.00032 -0.00032 2.62553 R3 2.62560 -0.00013 0.00000 -0.00019 -0.00019 2.62541 R4 2.03007 -0.00003 0.00000 -0.00003 -0.00003 2.03003 R5 2.03350 -0.00002 0.00000 -0.00008 -0.00008 2.03342 R6 3.81577 0.00015 0.00000 0.00064 0.00064 3.81641 R7 4.64662 -0.00002 0.00000 -0.00388 -0.00388 4.64274 R8 2.03354 -0.00011 0.00000 -0.00021 -0.00021 2.03333 R9 2.03010 -0.00005 0.00000 -0.00005 -0.00005 2.03005 R10 3.81525 0.00014 0.00000 0.00076 0.00076 3.81601 R11 4.63973 0.00008 0.00000 0.00171 0.00171 4.64144 R12 4.97806 -0.00006 0.00000 -0.00564 -0.00564 4.97242 R13 2.03297 0.00000 0.00000 0.00006 0.00006 2.03304 R14 2.62559 -0.00007 0.00000 -0.00008 -0.00008 2.62551 R15 2.62586 -0.00009 0.00000 -0.00033 -0.00033 2.62553 R16 2.03001 -0.00001 0.00000 0.00002 0.00002 2.03003 R17 2.03338 0.00000 0.00000 -0.00002 -0.00002 2.03336 R18 2.03360 -0.00002 0.00000 -0.00012 -0.00012 2.03349 R19 2.03005 0.00000 0.00000 0.00001 0.00001 2.03006 A1 2.06360 -0.00006 0.00000 -0.00062 -0.00062 2.06298 A2 2.06347 -0.00004 0.00000 -0.00023 -0.00023 2.06323 A3 2.10172 0.00009 0.00000 0.00071 0.00071 2.10244 A4 2.07485 -0.00007 0.00000 -0.00005 -0.00005 2.07480 A5 2.07675 0.00004 0.00000 0.00020 0.00020 2.07695 A6 1.77735 0.00001 0.00000 0.00003 0.00003 1.77738 A7 2.22147 0.00001 0.00000 0.00062 0.00062 2.22209 A8 1.98618 0.00002 0.00000 0.00030 0.00030 1.98649 A9 1.68322 0.00004 0.00000 0.00049 0.00049 1.68370 A10 1.43651 0.00004 0.00000 -0.00028 -0.00028 1.43623 A11 1.75651 -0.00002 0.00000 -0.00131 -0.00131 1.75520 A12 2.07779 0.00000 0.00000 -0.00050 -0.00050 2.07728 A13 2.07511 -0.00009 0.00000 -0.00096 -0.00097 2.07415 A14 1.77715 0.00000 0.00000 0.00013 0.00013 1.77728 A15 1.98605 0.00005 0.00000 0.00039 0.00039 1.98643 A16 1.68321 0.00006 0.00000 0.00116 0.00116 1.68438 A17 2.06362 -0.00005 0.00000 -0.00056 -0.00056 2.06306 A18 2.06368 -0.00005 0.00000 -0.00051 -0.00051 2.06317 A19 2.10155 0.00009 0.00000 0.00087 0.00087 2.10242 A20 1.77721 0.00000 0.00000 0.00010 0.00010 1.77731 A21 1.68430 -0.00001 0.00000 0.00001 0.00001 1.68431 A22 1.75533 -0.00001 0.00000 0.00023 0.00023 1.75556 A23 2.22241 -0.00004 0.00000 -0.00022 -0.00022 2.22219 A24 1.43777 -0.00001 0.00000 -0.00042 -0.00042 1.43735 A25 1.51835 0.00003 0.00000 0.00098 0.00098 1.51933 A26 2.07441 -0.00003 0.00000 0.00006 0.00006 2.07447 A27 2.07717 0.00004 0.00000 -0.00026 -0.00026 2.07692 A28 1.98633 0.00000 0.00000 0.00001 0.00001 1.98635 A29 1.77786 -0.00002 0.00000 -0.00005 -0.00005 1.77782 A30 1.68291 0.00004 0.00000 0.00042 0.00042 1.68332 A31 2.07662 0.00007 0.00000 0.00050 0.00050 2.07712 A32 2.07416 -0.00005 0.00000 0.00044 0.00044 2.07460 A33 1.98578 0.00002 0.00000 0.00034 0.00034 1.98612 A34 1.19898 0.00007 0.00000 0.00174 0.00174 1.20072 D1 2.87165 -0.00002 0.00000 -0.00031 -0.00031 2.87134 D2 0.31730 0.00000 0.00000 -0.00123 -0.00123 0.31607 D3 -1.59169 0.00001 0.00000 0.00027 0.00027 -1.59142 D4 -1.61099 -0.00002 0.00000 -0.00030 -0.00030 -1.61129 D5 -0.62429 -0.00005 0.00000 -0.00080 -0.00080 -0.62509 D6 3.10454 -0.00003 0.00000 -0.00171 -0.00171 3.10282 D7 1.19555 -0.00003 0.00000 -0.00022 -0.00022 1.19533 D8 1.17625 -0.00005 0.00000 -0.00079 -0.00079 1.17546 D9 -0.31647 -0.00001 0.00000 -0.00073 -0.00073 -0.31720 D10 -2.87291 0.00004 0.00000 0.00112 0.00112 -2.87180 D11 1.59046 0.00000 0.00000 -0.00001 -0.00001 1.59045 D12 -3.10374 0.00003 0.00000 -0.00017 -0.00017 -3.10390 D13 0.62301 0.00008 0.00000 0.00168 0.00168 0.62469 D14 -1.19681 0.00004 0.00000 0.00056 0.00056 -1.19625 D15 -0.96006 0.00008 0.00000 0.00052 0.00052 -0.95954 D16 1.15720 0.00004 0.00000 0.00110 0.00110 1.15830 D17 1.15789 0.00002 0.00000 0.00062 0.00062 1.15851 D18 -3.00803 -0.00002 0.00000 0.00121 0.00121 -3.00683 D19 -3.10510 0.00005 0.00000 0.00078 0.00078 -3.10432 D20 -0.98784 0.00000 0.00000 0.00137 0.00137 -0.98647 D21 0.96261 -0.00010 0.00000 -0.00130 -0.00130 0.96131 D22 -1.15518 -0.00006 0.00000 -0.00139 -0.00139 -1.15657 D23 3.10762 -0.00006 0.00000 -0.00145 -0.00145 3.10617 D24 -1.15557 -0.00002 0.00000 -0.00068 -0.00068 -1.15624 D25 3.00983 0.00002 0.00000 -0.00077 -0.00077 3.00906 D26 0.98945 0.00002 0.00000 -0.00084 -0.00084 0.98861 D27 -0.82055 -0.00005 0.00000 -0.00202 -0.00202 -0.82257 D28 1.59110 -0.00001 0.00000 -0.00004 -0.00004 1.59106 D29 1.60931 0.00004 0.00000 0.00078 0.00078 1.61009 D30 -2.87119 -0.00003 0.00000 0.00005 0.00005 -2.87114 D31 -0.31654 -0.00001 0.00000 -0.00028 -0.00028 -0.31681 D32 -1.19635 0.00003 0.00000 0.00069 0.00069 -1.19565 D33 -1.17813 0.00008 0.00000 0.00151 0.00151 -1.17662 D34 0.62455 0.00001 0.00000 0.00078 0.00078 0.62534 D35 -3.10398 0.00003 0.00000 0.00045 0.00045 -3.10353 D36 -1.59210 0.00001 0.00000 0.00036 0.00036 -1.59174 D37 0.31955 -0.00008 0.00000 -0.00272 -0.00272 0.31683 D38 2.87154 0.00000 0.00000 -0.00027 -0.00027 2.87127 D39 1.19533 -0.00003 0.00000 -0.00038 -0.00038 1.19495 D40 3.10698 -0.00013 0.00000 -0.00345 -0.00345 3.10353 D41 -0.62422 -0.00005 0.00000 -0.00101 -0.00101 -0.62522 D42 -2.30133 0.00006 0.00000 0.00105 0.00105 -2.30028 D43 1.40150 0.00001 0.00000 -0.00130 -0.00131 1.40020 Item Value Threshold Converged? Maximum Force 0.000153 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.004134 0.001800 NO RMS Displacement 0.000822 0.001200 YES Predicted change in Energy=-1.722760D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.994555 -0.586450 -0.230186 2 1 0 2.296588 -0.688536 -1.257691 3 6 0 1.487820 -1.705180 0.419445 4 1 0 1.418897 -1.695762 1.491438 5 6 0 1.729293 0.688885 0.252853 6 1 0 2.103879 1.540284 -0.288043 7 1 0 1.677568 -2.679808 0.004766 8 1 0 1.674461 0.839655 1.315061 9 6 0 -0.757499 -0.254198 0.544583 10 1 0 -1.059987 -0.151373 1.571886 11 6 0 -0.250252 0.863938 -0.105644 12 1 0 -0.181173 0.853463 -1.177616 13 6 0 -0.492224 -1.529997 0.062585 14 1 0 -0.867019 -2.380897 0.604282 15 1 0 -0.440575 1.838914 0.307866 16 1 0 -0.437316 -1.682128 -0.999432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075831 0.000000 3 C 1.389373 2.121428 0.000000 4 H 2.127426 3.056560 1.074248 0.000000 5 C 1.389306 2.121523 2.411972 2.704992 0.000000 6 H 2.130328 2.438236 3.378328 3.756028 1.075994 7 H 2.130219 2.437652 1.076041 1.801514 3.378213 8 H 2.126975 3.056381 2.704283 2.554361 1.074255 9 C 2.878274 3.572715 2.676278 2.776930 2.675565 10 H 3.573091 4.422855 3.199024 2.921724 3.197806 11 C 2.675499 3.197465 3.145946 3.448013 2.019348 12 H 2.775746 2.919499 3.447143 4.022762 2.392322 13 C 2.675830 3.198228 2.019558 2.391962 3.145597 14 H 3.479221 4.042207 2.456832 2.545951 4.035827 15 H 3.478757 4.041168 4.036305 4.165623 2.456404 16 H 2.776013 2.920300 2.391630 3.106468 3.447335 6 7 8 9 10 6 H 0.000000 7 H 4.251665 0.000000 8 H 1.801450 3.755463 0.000000 9 C 3.478637 3.479157 2.775713 0.000000 10 H 4.041173 4.042654 2.919812 1.075836 0.000000 11 C 2.456145 4.035693 2.392387 1.389360 2.121469 12 H 2.546473 4.163766 3.107572 2.127212 3.056430 13 C 4.036002 2.456299 3.446516 1.389372 2.121543 14 H 4.999814 2.631290 4.163686 2.130354 2.438088 15 H 2.630310 4.999725 2.546830 2.130163 2.437757 16 H 4.165055 2.544899 4.021924 2.127318 3.056567 11 12 13 14 15 11 C 0.000000 12 H 1.074246 0.000000 13 C 2.412006 2.704761 0.000000 14 H 3.378365 3.755879 1.076075 0.000000 15 H 1.076008 1.801404 3.378223 4.251649 0.000000 16 H 2.704866 2.554718 1.074262 1.801338 3.755899 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.411931 0.002438 -0.278128 2 1 0 1.802785 0.003329 -1.280449 3 6 0 0.978719 -1.204532 0.256575 4 1 0 0.825359 -1.276732 1.317365 5 6 0 0.974400 1.207436 0.257330 6 1 0 1.296775 2.128095 -0.196788 7 1 0 1.303802 -2.123564 -0.199019 8 1 0 0.820616 1.277624 1.318202 9 6 0 -1.412101 -0.002041 0.278003 10 1 0 -1.803469 -0.002232 1.280127 11 6 0 -0.978272 1.204433 -0.257286 12 1 0 -0.824645 1.275599 -1.318106 13 6 0 -0.974589 -1.207570 -0.256448 14 1 0 -1.297287 -2.127812 0.198480 15 1 0 -1.303870 2.123832 0.197117 16 1 0 -0.820598 -1.279115 -1.317205 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5912408 4.0363552 2.4731500 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7924928880 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\chair_ts_guess_b.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000005 -0.000125 -0.000011 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619321846 A.U. after 9 cycles NFock= 9 Conv=0.75D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000050337 -0.000106050 0.000141731 2 1 0.000025001 0.000010409 0.000006877 3 6 0.000092992 -0.000011752 -0.000138184 4 1 0.000006181 0.000010525 -0.000007193 5 6 0.000063446 0.000030149 -0.000092459 6 1 -0.000000668 -0.000005389 -0.000018291 7 1 -0.000004005 0.000021160 0.000021108 8 1 -0.000033231 0.000038610 -0.000008712 9 6 -0.000018440 -0.000089212 -0.000133871 10 1 -0.000019042 -0.000006329 -0.000010400 11 6 -0.000091791 0.000047731 0.000138155 12 1 0.000040735 0.000003787 0.000002253 13 6 -0.000175162 -0.000013334 0.000077330 14 1 0.000049986 0.000044674 0.000008823 15 1 0.000020034 0.000005417 0.000006287 16 1 -0.000006374 0.000019604 0.000006545 ------------------------------------------------------------------- Cartesian Forces: Max 0.000175162 RMS 0.000061357 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000091865 RMS 0.000024228 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 5 6 7 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06281 0.01001 0.01235 0.01299 0.01566 Eigenvalues --- 0.01626 0.01720 0.02361 0.02490 0.02760 Eigenvalues --- 0.02961 0.03218 0.03731 0.03956 0.05799 Eigenvalues --- 0.05954 0.06520 0.06758 0.07110 0.07513 Eigenvalues --- 0.07851 0.09012 0.09324 0.11229 0.13533 Eigenvalues --- 0.13763 0.14696 0.19161 0.32003 0.34806 Eigenvalues --- 0.37280 0.37424 0.39044 0.39081 0.39707 Eigenvalues --- 0.39815 0.39872 0.39964 0.40418 0.43304 Eigenvalues --- 0.47123 0.53847 Eigenvectors required to have negative eigenvalues: R6 R10 R7 R11 D40 1 0.46277 -0.44202 0.23487 -0.20927 -0.20282 D12 D9 D37 D42 R14 1 -0.20072 -0.18812 -0.18808 0.16872 0.14988 RFO step: Lambda0=7.211674044D-08 Lambda=-9.69993405D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00062938 RMS(Int)= 0.00000035 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03303 0.00000 0.00000 0.00005 0.00005 2.03308 R2 2.62553 -0.00006 0.00000 -0.00007 -0.00007 2.62546 R3 2.62541 0.00005 0.00000 -0.00007 -0.00007 2.62534 R4 2.03003 -0.00001 0.00000 0.00000 0.00000 2.03004 R5 2.03342 -0.00003 0.00000 -0.00008 -0.00008 2.03335 R6 3.81641 0.00009 0.00000 0.00014 0.00014 3.81655 R7 4.64274 0.00002 0.00000 -0.00083 -0.00083 4.64191 R8 2.03333 -0.00002 0.00000 -0.00001 -0.00001 2.03332 R9 2.03005 0.00000 0.00000 -0.00001 -0.00001 2.03004 R10 3.81601 0.00004 0.00000 0.00120 0.00120 3.81721 R11 4.64144 0.00003 0.00000 0.00133 0.00133 4.64277 R12 4.97242 0.00001 0.00000 -0.00074 -0.00074 4.97167 R13 2.03304 -0.00001 0.00000 0.00005 0.00005 2.03308 R14 2.62551 0.00002 0.00000 -0.00014 -0.00014 2.62537 R15 2.62553 -0.00006 0.00000 -0.00009 -0.00009 2.62544 R16 2.03003 0.00000 0.00000 0.00000 0.00000 2.03003 R17 2.03336 0.00000 0.00000 0.00000 0.00000 2.03336 R18 2.03349 -0.00006 0.00000 -0.00016 -0.00016 2.03332 R19 2.03006 -0.00001 0.00000 -0.00001 -0.00001 2.03005 A1 2.06298 0.00001 0.00000 -0.00016 -0.00016 2.06283 A2 2.06323 -0.00002 0.00000 -0.00043 -0.00043 2.06280 A3 2.10244 0.00001 0.00000 0.00066 0.00066 2.10310 A4 2.07480 -0.00002 0.00000 -0.00001 -0.00001 2.07478 A5 2.07695 0.00001 0.00000 0.00001 0.00001 2.07695 A6 1.77738 0.00002 0.00000 0.00027 0.00027 1.77766 A7 2.22209 0.00001 0.00000 0.00035 0.00035 2.22244 A8 1.98649 0.00000 0.00000 0.00004 0.00004 1.98653 A9 1.68370 -0.00002 0.00000 -0.00012 -0.00012 1.68358 A10 1.43623 -0.00001 0.00000 -0.00046 -0.00046 1.43577 A11 1.75520 0.00000 0.00000 -0.00023 -0.00023 1.75497 A12 2.07728 0.00001 0.00000 -0.00017 -0.00017 2.07712 A13 2.07415 0.00001 0.00000 0.00075 0.00075 2.07490 A14 1.77728 0.00001 0.00000 0.00014 0.00014 1.77742 A15 1.98643 0.00000 0.00000 -0.00012 -0.00012 1.98632 A16 1.68438 -0.00005 0.00000 -0.00117 -0.00117 1.68321 A17 2.06306 -0.00001 0.00000 -0.00032 -0.00032 2.06274 A18 2.06317 -0.00002 0.00000 -0.00035 -0.00035 2.06281 A19 2.10242 0.00002 0.00000 0.00079 0.00079 2.10321 A20 1.77731 0.00001 0.00000 0.00007 0.00007 1.77738 A21 1.68431 -0.00003 0.00000 -0.00106 -0.00106 1.68325 A22 1.75556 -0.00001 0.00000 -0.00041 -0.00041 1.75515 A23 2.22219 0.00001 0.00000 -0.00010 -0.00011 2.22209 A24 1.43735 -0.00002 0.00000 -0.00148 -0.00148 1.43587 A25 1.51933 -0.00001 0.00000 0.00020 0.00020 1.51953 A26 2.07447 -0.00002 0.00000 0.00057 0.00057 2.07503 A27 2.07692 0.00003 0.00000 0.00007 0.00007 2.07698 A28 1.98635 0.00000 0.00000 0.00013 0.00013 1.98648 A29 1.77782 0.00000 0.00000 0.00007 0.00007 1.77788 A30 1.68332 -0.00001 0.00000 -0.00011 -0.00011 1.68321 A31 2.07712 0.00002 0.00000 -0.00006 -0.00006 2.07706 A32 2.07460 -0.00001 0.00000 0.00017 0.00017 2.07477 A33 1.98612 0.00001 0.00000 0.00020 0.00020 1.98632 A34 1.20072 0.00003 0.00000 0.00019 0.00019 1.20091 D1 2.87134 0.00000 0.00000 -0.00064 -0.00064 2.87070 D2 0.31607 0.00000 0.00000 -0.00072 -0.00072 0.31535 D3 -1.59142 -0.00002 0.00000 -0.00062 -0.00062 -1.59204 D4 -1.61129 -0.00002 0.00000 -0.00107 -0.00107 -1.61236 D5 -0.62509 -0.00003 0.00000 -0.00049 -0.00049 -0.62558 D6 3.10282 -0.00002 0.00000 -0.00057 -0.00057 3.10225 D7 1.19533 -0.00004 0.00000 -0.00047 -0.00047 1.19486 D8 1.17546 -0.00004 0.00000 -0.00092 -0.00092 1.17454 D9 -0.31720 0.00001 0.00000 0.00088 0.00088 -0.31632 D10 -2.87180 -0.00002 0.00000 0.00006 0.00006 -2.87173 D11 1.59045 0.00002 0.00000 0.00110 0.00110 1.59155 D12 -3.10390 0.00003 0.00000 0.00068 0.00068 -3.10322 D13 0.62469 0.00000 0.00000 -0.00014 -0.00014 0.62455 D14 -1.19625 0.00004 0.00000 0.00089 0.00089 -1.19535 D15 -0.95954 0.00001 0.00000 0.00058 0.00058 -0.95896 D16 1.15830 0.00000 0.00000 0.00074 0.00074 1.15905 D17 1.15851 0.00000 0.00000 0.00060 0.00060 1.15911 D18 -3.00683 -0.00001 0.00000 0.00076 0.00076 -3.00607 D19 -3.10432 0.00000 0.00000 0.00056 0.00056 -3.10376 D20 -0.98647 -0.00002 0.00000 0.00072 0.00072 -0.98575 D21 0.96131 -0.00004 0.00000 -0.00124 -0.00124 0.96007 D22 -1.15657 -0.00002 0.00000 -0.00152 -0.00152 -1.15809 D23 3.10617 -0.00001 0.00000 -0.00129 -0.00129 3.10487 D24 -1.15624 -0.00004 0.00000 -0.00170 -0.00170 -1.15795 D25 3.00906 -0.00002 0.00000 -0.00199 -0.00199 3.00707 D26 0.98861 -0.00001 0.00000 -0.00176 -0.00176 0.98685 D27 -0.82257 0.00000 0.00000 -0.00081 -0.00081 -0.82338 D28 1.59106 0.00000 0.00000 0.00100 0.00100 1.59205 D29 1.61009 0.00002 0.00000 0.00170 0.00170 1.61179 D30 -2.87114 -0.00003 0.00000 -0.00003 -0.00003 -2.87116 D31 -0.31681 0.00000 0.00000 0.00142 0.00142 -0.31540 D32 -1.19565 0.00002 0.00000 0.00070 0.00070 -1.19495 D33 -1.17662 0.00003 0.00000 0.00140 0.00140 -1.17522 D34 0.62534 -0.00001 0.00000 -0.00032 -0.00032 0.62501 D35 -3.10353 0.00001 0.00000 0.00112 0.00112 -3.10241 D36 -1.59174 -0.00002 0.00000 -0.00065 -0.00065 -1.59239 D37 0.31683 -0.00003 0.00000 -0.00127 -0.00127 0.31557 D38 2.87127 0.00000 0.00000 -0.00062 -0.00062 2.87065 D39 1.19495 -0.00003 0.00000 -0.00035 -0.00035 1.19460 D40 3.10353 -0.00005 0.00000 -0.00096 -0.00096 3.10256 D41 -0.62522 -0.00002 0.00000 -0.00032 -0.00032 -0.62554 D42 -2.30028 0.00002 0.00000 0.00006 0.00006 -2.30021 D43 1.40020 0.00000 0.00000 -0.00054 -0.00054 1.39965 Item Value Threshold Converged? Maximum Force 0.000092 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.002525 0.001800 NO RMS Displacement 0.000629 0.001200 YES Predicted change in Energy=-4.489268D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.994715 -0.586563 -0.229856 2 1 0 2.297357 -0.688684 -1.257207 3 6 0 1.487752 -1.705386 0.419351 4 1 0 1.418730 -1.696283 1.491342 5 6 0 1.729628 0.689017 0.252529 6 1 0 2.104259 1.539987 -0.289000 7 1 0 1.677308 -2.679875 0.004360 8 1 0 1.674065 0.840991 1.314522 9 6 0 -0.757671 -0.254359 0.544212 10 1 0 -1.060676 -0.151670 1.571401 11 6 0 -0.250663 0.864173 -0.105360 12 1 0 -0.180749 0.854621 -1.177284 13 6 0 -0.492389 -1.530249 0.062595 14 1 0 -0.866630 -2.380912 0.604875 15 1 0 -0.440543 1.838870 0.309020 16 1 0 -0.437476 -1.682868 -0.999346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075858 0.000000 3 C 1.389333 2.121318 0.000000 4 H 2.127384 3.056429 1.074249 0.000000 5 C 1.389270 2.121245 2.412364 2.705729 0.000000 6 H 2.130190 2.437557 3.378503 3.756729 1.075989 7 H 2.130155 2.437386 1.076001 1.801508 3.378425 8 H 2.127400 3.056500 2.705565 2.556212 1.074250 9 C 2.878397 3.573086 2.676377 2.777214 2.676134 10 H 3.573385 4.423324 3.199334 2.922276 3.198746 11 C 2.676165 3.198519 3.146433 3.448517 2.019980 12 H 2.776198 2.920477 3.447720 4.023309 2.391931 13 C 2.676147 3.198874 2.019630 2.391916 3.146201 14 H 3.479046 4.042499 2.456394 2.545076 4.035984 15 H 3.479022 4.041991 4.036365 4.165584 2.456623 16 H 2.776609 2.921337 2.391592 3.106318 3.448097 6 7 8 9 10 6 H 0.000000 7 H 4.251538 0.000000 8 H 1.801373 3.756732 0.000000 9 C 3.479161 3.479035 2.776060 0.000000 10 H 4.042229 4.042771 2.920646 1.075860 0.000000 11 C 2.456849 4.036011 2.391899 1.389286 2.121223 12 H 2.545592 4.164291 3.106384 2.127493 3.056496 13 C 4.036403 2.456139 3.447264 1.389325 2.121303 14 H 4.999864 2.630897 4.164059 2.130206 2.437487 15 H 2.631156 4.999716 2.545263 2.130139 2.437298 16 H 4.165550 2.544358 4.022743 2.127377 3.056417 11 12 13 14 15 11 C 0.000000 12 H 1.074244 0.000000 13 C 2.412447 2.705925 0.000000 14 H 3.378524 3.757020 1.075988 0.000000 15 H 1.076010 1.801482 3.378516 4.251545 0.000000 16 H 2.705833 2.556643 1.074257 1.801379 3.756922 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.412120 0.001326 -0.277703 2 1 0 1.803617 0.001923 -1.279800 3 6 0 0.977820 -1.205401 0.256564 4 1 0 0.824292 -1.277785 1.317320 5 6 0 0.975638 1.206962 0.257084 6 1 0 1.298846 2.126997 -0.197695 7 1 0 1.302076 -2.124540 -0.199309 8 1 0 0.821018 1.278425 1.317743 9 6 0 -1.412211 -0.001116 0.277565 10 1 0 -1.804116 -0.001175 1.279505 11 6 0 -0.977808 1.205352 -0.257079 12 1 0 -0.823352 1.277376 -1.317719 13 6 0 -0.975564 -1.207093 -0.256460 14 1 0 -1.298476 -2.126837 0.199118 15 1 0 -1.302359 2.124707 0.198170 16 1 0 -0.821524 -1.279266 -1.317162 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5904257 4.0356962 2.4723445 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7774990363 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\chair_ts_guess_b.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000009 0.000032 0.000363 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619322316 A.U. after 9 cycles NFock= 9 Conv=0.41D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000066667 0.000029321 0.000036361 2 1 0.000009064 0.000000617 0.000010450 3 6 -0.000027182 0.000000544 -0.000037797 4 1 0.000003735 0.000004630 -0.000004471 5 6 0.000082740 -0.000029271 -0.000007647 6 1 -0.000012099 -0.000000264 -0.000022905 7 1 0.000031030 0.000000275 0.000019426 8 1 0.000017956 -0.000023644 -0.000002262 9 6 -0.000058392 0.000045253 -0.000019764 10 1 0.000003517 -0.000002815 -0.000006886 11 6 -0.000060798 -0.000011326 0.000046816 12 1 -0.000018305 -0.000017049 0.000007208 13 6 0.000008976 -0.000009257 -0.000019392 14 1 -0.000020731 0.000004606 0.000009330 15 1 -0.000012006 -0.000007970 -0.000010596 16 1 -0.000014172 0.000016350 0.000002129 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082740 RMS 0.000026686 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000080398 RMS 0.000015746 Search for a saddle point. Step number 13 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06277 0.01067 0.01189 0.01262 0.01526 Eigenvalues --- 0.01688 0.01846 0.02359 0.02563 0.02786 Eigenvalues --- 0.02923 0.03190 0.03744 0.04154 0.05795 Eigenvalues --- 0.06010 0.06513 0.06764 0.07113 0.07517 Eigenvalues --- 0.07887 0.08598 0.09357 0.11113 0.13546 Eigenvalues --- 0.13771 0.14837 0.19149 0.32038 0.34812 Eigenvalues --- 0.37277 0.37420 0.39044 0.39081 0.39707 Eigenvalues --- 0.39815 0.39871 0.39965 0.40419 0.43335 Eigenvalues --- 0.47123 0.53881 Eigenvectors required to have negative eigenvalues: R10 R6 R7 R11 D12 1 -0.45812 0.44677 0.24832 -0.22486 -0.20385 D9 D40 R12 D37 D42 1 -0.19404 -0.17998 0.17369 -0.16517 0.16317 RFO step: Lambda0=3.358462298D-08 Lambda=-2.64081226D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00030874 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03308 -0.00001 0.00000 -0.00001 -0.00001 2.03307 R2 2.62546 0.00000 0.00000 -0.00004 -0.00004 2.62542 R3 2.62534 -0.00005 0.00000 -0.00001 -0.00001 2.62533 R4 2.03004 0.00000 0.00000 -0.00001 -0.00001 2.03003 R5 2.03335 -0.00001 0.00000 0.00000 0.00000 2.03335 R6 3.81655 0.00004 0.00000 0.00095 0.00095 3.81750 R7 4.64191 0.00001 0.00000 0.00048 0.00048 4.64239 R8 2.03332 -0.00001 0.00000 0.00000 0.00000 2.03332 R9 2.03004 -0.00001 0.00000 -0.00001 -0.00001 2.03002 R10 3.81721 0.00008 0.00000 0.00043 0.00043 3.81764 R11 4.64277 0.00002 0.00000 -0.00021 -0.00021 4.64256 R12 4.97167 0.00002 0.00000 0.00070 0.00070 4.97237 R13 2.03308 -0.00001 0.00000 -0.00001 -0.00001 2.03307 R14 2.62537 -0.00005 0.00000 -0.00003 -0.00003 2.62534 R15 2.62544 0.00001 0.00000 -0.00006 -0.00006 2.62539 R16 2.03003 -0.00001 0.00000 -0.00001 -0.00001 2.03002 R17 2.03336 -0.00001 0.00000 -0.00003 -0.00003 2.03334 R18 2.03332 0.00000 0.00000 0.00001 0.00001 2.03333 R19 2.03005 -0.00001 0.00000 -0.00002 -0.00002 2.03003 A1 2.06283 0.00000 0.00000 0.00001 0.00001 2.06284 A2 2.06280 0.00001 0.00000 0.00005 0.00005 2.06286 A3 2.10310 -0.00001 0.00000 -0.00002 -0.00002 2.10308 A4 2.07478 0.00000 0.00000 0.00001 0.00001 2.07480 A5 2.07695 -0.00001 0.00000 0.00003 0.00003 2.07698 A6 1.77766 0.00001 0.00000 0.00001 0.00001 1.77766 A7 2.22244 0.00001 0.00000 -0.00002 -0.00002 2.22243 A8 1.98653 0.00000 0.00000 -0.00003 -0.00003 1.98650 A9 1.68358 0.00000 0.00000 -0.00026 -0.00026 1.68331 A10 1.43577 0.00000 0.00000 -0.00017 -0.00017 1.43559 A11 1.75497 0.00001 0.00000 0.00022 0.00022 1.75518 A12 2.07712 0.00001 0.00000 -0.00002 -0.00002 2.07710 A13 2.07490 -0.00001 0.00000 -0.00014 -0.00014 2.07476 A14 1.77742 0.00002 0.00000 0.00025 0.00025 1.77767 A15 1.98632 0.00001 0.00000 0.00013 0.00013 1.98645 A16 1.68321 0.00000 0.00000 0.00014 0.00014 1.68335 A17 2.06274 0.00001 0.00000 0.00004 0.00004 2.06278 A18 2.06281 0.00000 0.00000 0.00000 0.00000 2.06281 A19 2.10321 -0.00002 0.00000 -0.00004 -0.00004 2.10316 A20 1.77738 0.00001 0.00000 0.00021 0.00021 1.77759 A21 1.68325 0.00000 0.00000 0.00018 0.00018 1.68343 A22 1.75515 0.00001 0.00000 0.00009 0.00009 1.75524 A23 2.22209 0.00000 0.00000 0.00025 0.00025 2.22234 A24 1.43587 0.00001 0.00000 0.00006 0.00006 1.43593 A25 1.51953 0.00001 0.00000 0.00017 0.00017 1.51970 A26 2.07503 -0.00001 0.00000 -0.00027 -0.00027 2.07476 A27 2.07698 0.00000 0.00000 -0.00005 -0.00005 2.07694 A28 1.98648 0.00000 0.00000 0.00005 0.00005 1.98653 A29 1.77788 0.00001 0.00000 0.00003 0.00003 1.77791 A30 1.68321 0.00001 0.00000 -0.00009 -0.00009 1.68312 A31 2.07706 -0.00001 0.00000 -0.00001 -0.00001 2.07706 A32 2.07477 0.00000 0.00000 0.00000 0.00000 2.07477 A33 1.98632 0.00000 0.00000 0.00018 0.00018 1.98649 A34 1.20091 0.00001 0.00000 0.00029 0.00029 1.20119 D1 2.87070 0.00000 0.00000 -0.00002 -0.00002 2.87068 D2 0.31535 0.00002 0.00000 -0.00005 -0.00005 0.31530 D3 -1.59204 0.00000 0.00000 -0.00033 -0.00033 -1.59237 D4 -1.61236 0.00000 0.00000 -0.00028 -0.00028 -1.61264 D5 -0.62558 -0.00001 0.00000 0.00012 0.00012 -0.62546 D6 3.10225 0.00000 0.00000 0.00010 0.00010 3.10235 D7 1.19486 -0.00001 0.00000 -0.00019 -0.00019 1.19467 D8 1.17454 -0.00001 0.00000 -0.00013 -0.00013 1.17441 D9 -0.31632 0.00003 0.00000 0.00076 0.00076 -0.31556 D10 -2.87173 0.00001 0.00000 0.00075 0.00075 -2.87099 D11 1.59155 0.00001 0.00000 0.00047 0.00047 1.59202 D12 -3.10322 0.00004 0.00000 0.00063 0.00063 -3.10260 D13 0.62455 0.00003 0.00000 0.00061 0.00061 0.62516 D14 -1.19535 0.00002 0.00000 0.00034 0.00034 -1.19502 D15 -0.95896 -0.00001 0.00000 -0.00018 -0.00018 -0.95914 D16 1.15905 -0.00001 0.00000 -0.00020 -0.00020 1.15884 D17 1.15911 -0.00001 0.00000 -0.00025 -0.00025 1.15887 D18 -3.00607 -0.00001 0.00000 -0.00027 -0.00027 -3.00633 D19 -3.10376 -0.00001 0.00000 -0.00030 -0.00030 -3.10405 D20 -0.98575 -0.00001 0.00000 -0.00032 -0.00032 -0.98607 D21 0.96007 0.00000 0.00000 -0.00031 -0.00031 0.95977 D22 -1.15809 0.00001 0.00000 -0.00013 -0.00013 -1.15822 D23 3.10487 0.00000 0.00000 -0.00025 -0.00025 3.10462 D24 -1.15795 0.00001 0.00000 -0.00027 -0.00027 -1.15822 D25 3.00707 0.00002 0.00000 -0.00010 -0.00010 3.00698 D26 0.98685 0.00001 0.00000 -0.00022 -0.00022 0.98664 D27 -0.82338 0.00000 0.00000 0.00010 0.00010 -0.82328 D28 1.59205 0.00001 0.00000 0.00027 0.00027 1.59233 D29 1.61179 0.00000 0.00000 0.00048 0.00048 1.61227 D30 -2.87116 0.00001 0.00000 0.00051 0.00051 -2.87065 D31 -0.31540 -0.00001 0.00000 0.00005 0.00005 -0.31535 D32 -1.19495 0.00002 0.00000 0.00028 0.00028 -1.19467 D33 -1.17522 0.00002 0.00000 0.00049 0.00049 -1.17474 D34 0.62501 0.00002 0.00000 0.00052 0.00052 0.62553 D35 -3.10241 0.00000 0.00000 0.00006 0.00006 -3.10235 D36 -1.59239 0.00001 0.00000 -0.00010 -0.00010 -1.59249 D37 0.31557 0.00000 0.00000 -0.00037 -0.00037 0.31520 D38 2.87065 0.00000 0.00000 0.00000 0.00000 2.87065 D39 1.19460 0.00000 0.00000 -0.00010 -0.00010 1.19451 D40 3.10256 -0.00001 0.00000 -0.00037 -0.00037 3.10219 D41 -0.62554 -0.00001 0.00000 0.00000 0.00000 -0.62554 D42 -2.30021 0.00000 0.00000 0.00029 0.00029 -2.29992 D43 1.39965 0.00001 0.00000 0.00000 0.00000 1.39965 Item Value Threshold Converged? Maximum Force 0.000080 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.001216 0.001800 YES RMS Displacement 0.000309 0.001200 YES Predicted change in Energy=-1.152497D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3893 -DE/DX = 0.0 ! ! R3 R(1,5) 1.3893 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0742 -DE/DX = 0.0 ! ! R5 R(3,7) 1.076 -DE/DX = 0.0 ! ! R6 R(3,13) 2.0196 -DE/DX = 0.0 ! ! R7 R(3,14) 2.4564 -DE/DX = 0.0 ! ! R8 R(5,6) 1.076 -DE/DX = 0.0 ! ! R9 R(5,8) 1.0742 -DE/DX = 0.0 ! ! R10 R(5,11) 2.02 -DE/DX = 0.0001 ! ! R11 R(6,11) 2.4568 -DE/DX = 0.0 ! ! R12 R(7,14) 2.6309 -DE/DX = 0.0 ! ! R13 R(9,10) 1.0759 -DE/DX = 0.0 ! ! R14 R(9,11) 1.3893 -DE/DX = 0.0 ! ! R15 R(9,13) 1.3893 -DE/DX = 0.0 ! ! R16 R(11,12) 1.0742 -DE/DX = 0.0 ! ! R17 R(11,15) 1.076 -DE/DX = 0.0 ! ! R18 R(13,14) 1.076 -DE/DX = 0.0 ! ! R19 R(13,16) 1.0743 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1914 -DE/DX = 0.0 ! ! A2 A(2,1,5) 118.1899 -DE/DX = 0.0 ! ! A3 A(3,1,5) 120.4987 -DE/DX = 0.0 ! ! A4 A(1,3,4) 118.8762 -DE/DX = 0.0 ! ! A5 A(1,3,7) 119.0006 -DE/DX = 0.0 ! ! A6 A(1,3,13) 101.8522 -DE/DX = 0.0 ! ! A7 A(1,3,14) 127.3367 -DE/DX = 0.0 ! ! A8 A(4,3,7) 113.8198 -DE/DX = 0.0 ! ! A9 A(4,3,13) 96.4619 -DE/DX = 0.0 ! ! A10 A(4,3,14) 82.2633 -DE/DX = 0.0 ! ! A11 A(7,3,13) 100.5522 -DE/DX = 0.0 ! ! A12 A(1,5,6) 119.0101 -DE/DX = 0.0 ! ! A13 A(1,5,8) 118.883 -DE/DX = 0.0 ! ! A14 A(1,5,11) 101.8388 -DE/DX = 0.0 ! ! A15 A(6,5,8) 113.8076 -DE/DX = 0.0 ! ! A16 A(8,5,11) 96.441 -DE/DX = 0.0 ! ! A17 A(10,9,11) 118.1864 -DE/DX = 0.0 ! ! A18 A(10,9,13) 118.1905 -DE/DX = 0.0 ! ! A19 A(11,9,13) 120.505 -DE/DX = 0.0 ! ! A20 A(5,11,9) 101.8364 -DE/DX = 0.0 ! ! A21 A(5,11,12) 96.4432 -DE/DX = 0.0 ! ! A22 A(5,11,15) 100.5629 -DE/DX = 0.0 ! ! A23 A(6,11,9) 127.3162 -DE/DX = 0.0 ! ! A24 A(6,11,12) 82.2691 -DE/DX = 0.0 ! ! A25 A(6,11,15) 87.0628 -DE/DX = 0.0 ! ! A26 A(9,11,12) 118.8907 -DE/DX = 0.0 ! ! A27 A(9,11,15) 119.0024 -DE/DX = 0.0 ! ! A28 A(12,11,15) 113.8169 -DE/DX = 0.0 ! ! A29 A(3,13,9) 101.8653 -DE/DX = 0.0 ! ! A30 A(3,13,16) 96.4411 -DE/DX = 0.0 ! ! A31 A(9,13,14) 119.007 -DE/DX = 0.0 ! ! A32 A(9,13,16) 118.8757 -DE/DX = 0.0 ! ! A33 A(14,13,16) 113.8076 -DE/DX = 0.0 ! ! A34 A(7,14,13) 68.8068 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 164.4792 -DE/DX = 0.0 ! ! D2 D(2,1,3,7) 18.0683 -DE/DX = 0.0 ! ! D3 D(2,1,3,13) -91.2173 -DE/DX = 0.0 ! ! D4 D(2,1,3,14) -92.3814 -DE/DX = 0.0 ! ! D5 D(5,1,3,4) -35.8432 -DE/DX = 0.0 ! ! D6 D(5,1,3,7) 177.7459 -DE/DX = 0.0 ! ! D7 D(5,1,3,13) 68.4603 -DE/DX = 0.0 ! ! D8 D(5,1,3,14) 67.2962 -DE/DX = 0.0 ! ! D9 D(2,1,5,6) -18.1237 -DE/DX = 0.0 ! ! D10 D(2,1,5,8) -164.5382 -DE/DX = 0.0 ! ! D11 D(2,1,5,11) 91.1893 -DE/DX = 0.0 ! ! D12 D(3,1,5,6) -177.8016 -DE/DX = 0.0 ! ! D13 D(3,1,5,8) 35.7838 -DE/DX = 0.0 ! ! D14 D(3,1,5,11) -68.4887 -DE/DX = 0.0 ! ! D15 D(1,3,13,9) -54.9444 -DE/DX = 0.0 ! ! D16 D(1,3,13,16) 66.4085 -DE/DX = 0.0 ! ! D17 D(4,3,13,9) 66.4122 -DE/DX = 0.0 ! ! D18 D(4,3,13,16) -172.2349 -DE/DX = 0.0 ! ! D19 D(7,3,13,9) -177.8322 -DE/DX = 0.0 ! ! D20 D(7,3,13,16) -56.4792 -DE/DX = 0.0 ! ! D21 D(1,5,11,9) 55.0082 -DE/DX = 0.0 ! ! D22 D(1,5,11,12) -66.3538 -DE/DX = 0.0 ! ! D23 D(1,5,11,15) 177.8962 -DE/DX = 0.0 ! ! D24 D(8,5,11,9) -66.3455 -DE/DX = 0.0 ! ! D25 D(8,5,11,12) 172.2926 -DE/DX = 0.0 ! ! D26 D(8,5,11,15) 56.5425 -DE/DX = 0.0 ! ! D27 D(13,7,14,3) -47.176 -DE/DX = 0.0 ! ! D28 D(10,9,11,5) 91.218 -DE/DX = 0.0 ! ! D29 D(10,9,11,6) 92.3485 -DE/DX = 0.0 ! ! D30 D(10,9,11,12) -164.5055 -DE/DX = 0.0 ! ! D31 D(10,9,11,15) -18.071 -DE/DX = 0.0 ! ! D32 D(13,9,11,5) -68.4659 -DE/DX = 0.0 ! ! D33 D(13,9,11,6) -67.3354 -DE/DX = 0.0 ! ! D34 D(13,9,11,12) 35.8106 -DE/DX = 0.0 ! ! D35 D(13,9,11,15) -177.7549 -DE/DX = 0.0 ! ! D36 D(10,9,13,3) -91.2373 -DE/DX = 0.0 ! ! D37 D(10,9,13,14) 18.0806 -DE/DX = 0.0 ! ! D38 D(10,9,13,16) 164.4761 -DE/DX = 0.0 ! ! D39 D(11,9,13,3) 68.4457 -DE/DX = 0.0 ! ! D40 D(11,9,13,14) 177.7637 -DE/DX = 0.0 ! ! D41 D(11,9,13,16) -35.8408 -DE/DX = 0.0 ! ! D42 D(9,13,14,7) -131.7925 -DE/DX = 0.0 ! ! D43 D(16,13,14,7) 80.1942 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.994715 -0.586563 -0.229856 2 1 0 2.297357 -0.688684 -1.257207 3 6 0 1.487752 -1.705386 0.419351 4 1 0 1.418730 -1.696283 1.491342 5 6 0 1.729628 0.689017 0.252529 6 1 0 2.104259 1.539987 -0.289000 7 1 0 1.677308 -2.679875 0.004360 8 1 0 1.674065 0.840991 1.314522 9 6 0 -0.757671 -0.254359 0.544212 10 1 0 -1.060676 -0.151670 1.571401 11 6 0 -0.250663 0.864173 -0.105360 12 1 0 -0.180749 0.854621 -1.177284 13 6 0 -0.492389 -1.530249 0.062595 14 1 0 -0.866630 -2.380912 0.604875 15 1 0 -0.440543 1.838870 0.309020 16 1 0 -0.437476 -1.682868 -0.999346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075858 0.000000 3 C 1.389333 2.121318 0.000000 4 H 2.127384 3.056429 1.074249 0.000000 5 C 1.389270 2.121245 2.412364 2.705729 0.000000 6 H 2.130190 2.437557 3.378503 3.756729 1.075989 7 H 2.130155 2.437386 1.076001 1.801508 3.378425 8 H 2.127400 3.056500 2.705565 2.556212 1.074250 9 C 2.878397 3.573086 2.676377 2.777214 2.676134 10 H 3.573385 4.423324 3.199334 2.922276 3.198746 11 C 2.676165 3.198519 3.146433 3.448517 2.019980 12 H 2.776198 2.920477 3.447720 4.023309 2.391931 13 C 2.676147 3.198874 2.019630 2.391916 3.146201 14 H 3.479046 4.042499 2.456394 2.545076 4.035984 15 H 3.479022 4.041991 4.036365 4.165584 2.456623 16 H 2.776609 2.921337 2.391592 3.106318 3.448097 6 7 8 9 10 6 H 0.000000 7 H 4.251538 0.000000 8 H 1.801373 3.756732 0.000000 9 C 3.479161 3.479035 2.776060 0.000000 10 H 4.042229 4.042771 2.920646 1.075860 0.000000 11 C 2.456849 4.036011 2.391899 1.389286 2.121223 12 H 2.545592 4.164291 3.106384 2.127493 3.056496 13 C 4.036403 2.456139 3.447264 1.389325 2.121303 14 H 4.999864 2.630897 4.164059 2.130206 2.437487 15 H 2.631156 4.999716 2.545263 2.130139 2.437298 16 H 4.165550 2.544358 4.022743 2.127377 3.056417 11 12 13 14 15 11 C 0.000000 12 H 1.074244 0.000000 13 C 2.412447 2.705925 0.000000 14 H 3.378524 3.757020 1.075988 0.000000 15 H 1.076010 1.801482 3.378516 4.251545 0.000000 16 H 2.705833 2.556643 1.074257 1.801379 3.756922 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.412120 0.001326 -0.277703 2 1 0 1.803617 0.001923 -1.279800 3 6 0 0.977820 -1.205401 0.256564 4 1 0 0.824292 -1.277785 1.317320 5 6 0 0.975638 1.206962 0.257084 6 1 0 1.298846 2.126997 -0.197695 7 1 0 1.302076 -2.124540 -0.199309 8 1 0 0.821018 1.278425 1.317743 9 6 0 -1.412211 -0.001116 0.277565 10 1 0 -1.804116 -0.001175 1.279505 11 6 0 -0.977808 1.205352 -0.257079 12 1 0 -0.823352 1.277376 -1.317719 13 6 0 -0.975564 -1.207093 -0.256460 14 1 0 -1.298476 -2.126837 0.199118 15 1 0 -1.302359 2.124707 0.198170 16 1 0 -0.821524 -1.279266 -1.317162 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5904257 4.0356962 2.4723445 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15034 Alpha occ. eigenvalues -- -11.15033 -1.10059 -1.03220 -0.95530 -0.87199 Alpha occ. eigenvalues -- -0.76463 -0.74766 -0.65470 -0.63080 -0.60687 Alpha occ. eigenvalues -- -0.57222 -0.52887 -0.50793 -0.50758 -0.50295 Alpha occ. eigenvalues -- -0.47901 -0.33724 -0.28096 Alpha virt. eigenvalues -- 0.14408 0.20696 0.28000 0.28798 0.30967 Alpha virt. eigenvalues -- 0.32785 0.33098 0.34115 0.37755 0.38022 Alpha virt. eigenvalues -- 0.38455 0.38821 0.41870 0.53028 0.53980 Alpha virt. eigenvalues -- 0.57310 0.57353 0.88001 0.88849 0.89376 Alpha virt. eigenvalues -- 0.93605 0.97940 0.98260 1.06955 1.07135 Alpha virt. eigenvalues -- 1.07492 1.09162 1.12129 1.14704 1.20030 Alpha virt. eigenvalues -- 1.26125 1.28946 1.29572 1.31545 1.33176 Alpha virt. eigenvalues -- 1.34291 1.38374 1.40634 1.41960 1.43379 Alpha virt. eigenvalues -- 1.45980 1.48843 1.61265 1.62752 1.67689 Alpha virt. eigenvalues -- 1.77727 1.95877 2.00088 2.28246 2.30845 Alpha virt. eigenvalues -- 2.75438 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303927 0.407699 0.438374 -0.049701 0.438549 -0.044467 2 H 0.407699 0.468735 -0.042376 0.002273 -0.042386 -0.002377 3 C 0.438374 -0.042376 5.373496 0.397084 -0.112872 0.003385 4 H -0.049701 0.002273 0.397084 0.474362 0.000553 -0.000042 5 C 0.438549 -0.042386 -0.112872 0.000553 5.373456 0.387637 6 H -0.044467 -0.002377 0.003385 -0.000042 0.387637 0.471728 7 H -0.044482 -0.002378 0.387630 -0.024069 0.003387 -0.000062 8 H -0.049703 0.002274 0.000556 0.001854 0.397086 -0.024085 9 C -0.052789 0.000011 -0.055900 -0.006386 -0.055920 0.001085 10 H 0.000010 0.000004 0.000220 0.000397 0.000216 -0.000016 11 C -0.055919 0.000214 -0.018449 0.000460 0.093159 -0.010553 12 H -0.006406 0.000400 0.000461 -0.000005 -0.021034 -0.000564 13 C -0.055934 0.000222 0.093363 -0.021032 -0.018453 0.000187 14 H 0.001088 -0.000016 -0.010576 -0.000566 0.000187 0.000000 15 H 0.001087 -0.000016 0.000187 -0.000011 -0.010556 -0.000294 16 H -0.006398 0.000398 -0.021061 0.000961 0.000461 -0.000011 7 8 9 10 11 12 1 C -0.044482 -0.049703 -0.052789 0.000010 -0.055919 -0.006406 2 H -0.002378 0.002274 0.000011 0.000004 0.000214 0.000400 3 C 0.387630 0.000556 -0.055900 0.000220 -0.018449 0.000461 4 H -0.024069 0.001854 -0.006386 0.000397 0.000460 -0.000005 5 C 0.003387 0.397086 -0.055920 0.000216 0.093159 -0.021034 6 H -0.000062 -0.024085 0.001085 -0.000016 -0.010553 -0.000564 7 H 0.471764 -0.000042 0.001088 -0.000016 0.000187 -0.000011 8 H -0.000042 0.474399 -0.006401 0.000399 -0.021035 0.000961 9 C 0.001088 -0.006401 5.303882 0.407703 0.438561 -0.049687 10 H -0.000016 0.000399 0.407703 0.468738 -0.042388 0.002273 11 C 0.000187 -0.021035 0.438561 -0.042388 5.373430 0.397089 12 H -0.000011 0.000961 -0.049687 0.002273 0.397089 0.474361 13 C -0.010587 0.000462 0.438366 -0.042379 -0.112842 0.000559 14 H -0.000294 -0.000011 -0.044465 -0.002379 0.003385 -0.000042 15 H 0.000000 -0.000563 -0.044485 -0.002378 0.387630 -0.024075 16 H -0.000566 -0.000005 -0.049707 0.002274 0.000556 0.001853 13 14 15 16 1 C -0.055934 0.001088 0.001087 -0.006398 2 H 0.000222 -0.000016 -0.000016 0.000398 3 C 0.093363 -0.010576 0.000187 -0.021061 4 H -0.021032 -0.000566 -0.000011 0.000961 5 C -0.018453 0.000187 -0.010556 0.000461 6 H 0.000187 0.000000 -0.000294 -0.000011 7 H -0.010587 -0.000294 0.000000 -0.000566 8 H 0.000462 -0.000011 -0.000563 -0.000005 9 C 0.438366 -0.044465 -0.044485 -0.049707 10 H -0.042379 -0.002379 -0.002378 0.002274 11 C -0.112842 0.003385 0.387630 0.000556 12 H 0.000559 -0.000042 -0.024075 0.001853 13 C 5.373478 0.387632 0.003386 0.397084 14 H 0.387632 0.471761 -0.000062 -0.024084 15 H 0.003386 -0.000062 0.471745 -0.000042 16 H 0.397084 -0.024084 -0.000042 0.474430 Mulliken charges: 1 1 C -0.224935 2 H 0.207320 3 C -0.433522 4 H 0.223868 5 C -0.433470 6 H 0.218448 7 H 0.218451 8 H 0.223853 9 C -0.224954 10 H 0.207322 11 C -0.433485 12 H 0.223868 13 C -0.433511 14 H 0.218442 15 H 0.218448 16 H 0.223858 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017615 3 C 0.008797 5 C 0.008831 9 C -0.017632 11 C 0.008831 13 C 0.008789 Electronic spatial extent (au): = 569.7783 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= 0.0004 Z= 0.0001 Tot= 0.0004 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3801 YY= -35.6403 ZZ= -36.8764 XY= -0.0073 XZ= -2.0255 YZ= -0.0012 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4145 YY= 3.3253 ZZ= 2.0892 XY= -0.0073 XZ= -2.0255 YZ= -0.0012 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0019 YYY= 0.0039 ZZZ= -0.0003 XYY= 0.0009 XXY= 0.0031 XXZ= 0.0027 XZZ= 0.0013 YZZ= -0.0016 YYZ= 0.0000 XYZ= -0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.4719 YYYY= -308.2321 ZZZZ= -86.5001 XXXY= -0.0482 XXXZ= -13.2275 YYYX= -0.0094 YYYZ= -0.0057 ZZZX= -2.6556 ZZZY= -0.0039 XXYY= -111.4634 XXZZ= -73.4379 YYZZ= -68.8256 XXYZ= -0.0043 YYXZ= -4.0249 ZZXY= -0.0047 N-N= 2.317774990363D+02 E-N=-1.001896018457D+03 KE= 2.312271777738D+02 1|1| IMPERIAL COLLEGE-CHWS-265|FTS|RHF|3-21G|C6H10|SH2313|12-Oct-2015| 0||# opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity integral= grid=ultrafine||Title Card Required||0,1|C,1.9947153493,-0.5865628232, -0.2298561696|H,2.2973572023,-0.6886839179,-1.2572067104|C,1.487751712 3,-1.7053858278,0.4193508775|H,1.4187299998,-1.6962831245,1.4913418627 |C,1.7296282267,0.6890171315,0.2525293515|H,2.1042594894,1.5399865509, -0.2889999447|H,1.6773078375,-2.6798745245,0.0043596292|H,1.6740649878 ,0.8409911997,1.314522351|C,-0.7576707652,-0.2543590162,0.5442123522|H ,-1.06067626,-0.151669998,1.5714011777|C,-0.2506633163,0.864173437,-0. 1053601533|H,-0.1807488962,0.8546213544,-1.1772844897|C,-0.4923894,-1. 5302489938,0.0625952711|H,-0.8666303374,-2.3809116345,0.6048754591|H,- 0.4405434288,1.8388696687,0.309019545|H,-0.4374764712,-1.6828679718,-0 .9993460393||Version=EM64W-G09RevD.01|State=1-A|HF=-231.6193223|RMSD=4 .111e-009|RMSF=2.669e-005|Dipole=0.0001026,0.0001353,0.0000108|Quadrup ole=-4.1742363,2.4157504,1.7584859,0.5986257,-1.0464419,0.0562079|PG=C 01 [X(C6H10)]||@ ... FOR AFTERWARDS A MAN FINDS PLEASURE IN HIS PAINS, WHEN HE HAS SUFFERED LONG AND WANDERED FAR. -- HOMER Job cpu time: 0 days 0 hours 0 minutes 54.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 12 17:43:53 2015. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\chair_ts_guess_b.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.9947153493,-0.5865628232,-0.2298561696 H,0,2.2973572023,-0.6886839179,-1.2572067104 C,0,1.4877517123,-1.7053858278,0.4193508775 H,0,1.4187299998,-1.6962831245,1.4913418627 C,0,1.7296282267,0.6890171315,0.2525293515 H,0,2.1042594894,1.5399865509,-0.2889999447 H,0,1.6773078375,-2.6798745245,0.0043596292 H,0,1.6740649878,0.8409911997,1.314522351 C,0,-0.7576707652,-0.2543590162,0.5442123522 H,0,-1.06067626,-0.151669998,1.5714011777 C,0,-0.2506633163,0.864173437,-0.1053601533 H,0,-0.1807488962,0.8546213544,-1.1772844897 C,0,-0.4923894,-1.5302489938,0.0625952711 H,0,-0.8666303374,-2.3809116345,0.6048754591 H,0,-0.4405434288,1.8388696687,0.309019545 H,0,-0.4374764712,-1.6828679718,-0.9993460393 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3893 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.3893 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0742 calculate D2E/DX2 analytically ! ! R5 R(3,7) 1.076 calculate D2E/DX2 analytically ! ! R6 R(3,13) 2.0196 calculate D2E/DX2 analytically ! ! R7 R(3,14) 2.4564 calculate D2E/DX2 analytically ! ! R8 R(5,6) 1.076 calculate D2E/DX2 analytically ! ! R9 R(5,8) 1.0742 calculate D2E/DX2 analytically ! ! R10 R(5,11) 2.02 calculate D2E/DX2 analytically ! ! R11 R(6,11) 2.4568 calculate D2E/DX2 analytically ! ! R12 R(7,14) 2.6309 calculate D2E/DX2 analytically ! ! R13 R(9,10) 1.0759 calculate D2E/DX2 analytically ! ! R14 R(9,11) 1.3893 calculate D2E/DX2 analytically ! ! R15 R(9,13) 1.3893 calculate D2E/DX2 analytically ! ! R16 R(11,12) 1.0742 calculate D2E/DX2 analytically ! ! R17 R(11,15) 1.076 calculate D2E/DX2 analytically ! ! R18 R(13,14) 1.076 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.0743 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.1914 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 118.1899 calculate D2E/DX2 analytically ! ! A3 A(3,1,5) 120.4987 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 118.8762 calculate D2E/DX2 analytically ! ! A5 A(1,3,7) 119.0006 calculate D2E/DX2 analytically ! ! A6 A(1,3,13) 101.8522 calculate D2E/DX2 analytically ! ! A7 A(1,3,14) 127.3367 calculate D2E/DX2 analytically ! ! A8 A(4,3,7) 113.8198 calculate D2E/DX2 analytically ! ! A9 A(4,3,13) 96.4619 calculate D2E/DX2 analytically ! ! A10 A(4,3,14) 82.2633 calculate D2E/DX2 analytically ! ! A11 A(7,3,13) 100.5522 calculate D2E/DX2 analytically ! ! A12 A(1,5,6) 119.0101 calculate D2E/DX2 analytically ! ! A13 A(1,5,8) 118.883 calculate D2E/DX2 analytically ! ! A14 A(1,5,11) 101.8388 calculate D2E/DX2 analytically ! ! A15 A(6,5,8) 113.8076 calculate D2E/DX2 analytically ! ! A16 A(8,5,11) 96.441 calculate D2E/DX2 analytically ! ! A17 A(10,9,11) 118.1864 calculate D2E/DX2 analytically ! ! A18 A(10,9,13) 118.1905 calculate D2E/DX2 analytically ! ! A19 A(11,9,13) 120.505 calculate D2E/DX2 analytically ! ! A20 A(5,11,9) 101.8364 calculate D2E/DX2 analytically ! ! A21 A(5,11,12) 96.4432 calculate D2E/DX2 analytically ! ! A22 A(5,11,15) 100.5629 calculate D2E/DX2 analytically ! ! A23 A(6,11,9) 127.3162 calculate D2E/DX2 analytically ! ! A24 A(6,11,12) 82.2691 calculate D2E/DX2 analytically ! ! A25 A(6,11,15) 87.0628 calculate D2E/DX2 analytically ! ! A26 A(9,11,12) 118.8907 calculate D2E/DX2 analytically ! ! A27 A(9,11,15) 119.0024 calculate D2E/DX2 analytically ! ! A28 A(12,11,15) 113.8169 calculate D2E/DX2 analytically ! ! A29 A(3,13,9) 101.8653 calculate D2E/DX2 analytically ! ! A30 A(3,13,16) 96.4411 calculate D2E/DX2 analytically ! ! A31 A(9,13,14) 119.007 calculate D2E/DX2 analytically ! ! A32 A(9,13,16) 118.8757 calculate D2E/DX2 analytically ! ! A33 A(14,13,16) 113.8076 calculate D2E/DX2 analytically ! ! A34 A(7,14,13) 68.8068 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 164.4792 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,7) 18.0683 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,13) -91.2173 calculate D2E/DX2 analytically ! ! D4 D(2,1,3,14) -92.3814 calculate D2E/DX2 analytically ! ! D5 D(5,1,3,4) -35.8432 calculate D2E/DX2 analytically ! ! D6 D(5,1,3,7) 177.7459 calculate D2E/DX2 analytically ! ! D7 D(5,1,3,13) 68.4603 calculate D2E/DX2 analytically ! ! D8 D(5,1,3,14) 67.2962 calculate D2E/DX2 analytically ! ! D9 D(2,1,5,6) -18.1237 calculate D2E/DX2 analytically ! ! D10 D(2,1,5,8) -164.5382 calculate D2E/DX2 analytically ! ! D11 D(2,1,5,11) 91.1893 calculate D2E/DX2 analytically ! ! D12 D(3,1,5,6) -177.8016 calculate D2E/DX2 analytically ! ! D13 D(3,1,5,8) 35.7838 calculate D2E/DX2 analytically ! ! D14 D(3,1,5,11) -68.4887 calculate D2E/DX2 analytically ! ! D15 D(1,3,13,9) -54.9444 calculate D2E/DX2 analytically ! ! D16 D(1,3,13,16) 66.4085 calculate D2E/DX2 analytically ! ! D17 D(4,3,13,9) 66.4122 calculate D2E/DX2 analytically ! ! D18 D(4,3,13,16) -172.2349 calculate D2E/DX2 analytically ! ! D19 D(7,3,13,9) -177.8322 calculate D2E/DX2 analytically ! ! D20 D(7,3,13,16) -56.4792 calculate D2E/DX2 analytically ! ! D21 D(1,5,11,9) 55.0082 calculate D2E/DX2 analytically ! ! D22 D(1,5,11,12) -66.3538 calculate D2E/DX2 analytically ! ! D23 D(1,5,11,15) 177.8962 calculate D2E/DX2 analytically ! ! D24 D(8,5,11,9) -66.3455 calculate D2E/DX2 analytically ! ! D25 D(8,5,11,12) 172.2926 calculate D2E/DX2 analytically ! ! D26 D(8,5,11,15) 56.5425 calculate D2E/DX2 analytically ! ! D27 D(13,7,14,3) -47.176 calculate D2E/DX2 analytically ! ! D28 D(10,9,11,5) 91.218 calculate D2E/DX2 analytically ! ! D29 D(10,9,11,6) 92.3485 calculate D2E/DX2 analytically ! ! D30 D(10,9,11,12) -164.5055 calculate D2E/DX2 analytically ! ! D31 D(10,9,11,15) -18.071 calculate D2E/DX2 analytically ! ! D32 D(13,9,11,5) -68.4659 calculate D2E/DX2 analytically ! ! D33 D(13,9,11,6) -67.3354 calculate D2E/DX2 analytically ! ! D34 D(13,9,11,12) 35.8106 calculate D2E/DX2 analytically ! ! D35 D(13,9,11,15) -177.7549 calculate D2E/DX2 analytically ! ! D36 D(10,9,13,3) -91.2373 calculate D2E/DX2 analytically ! ! D37 D(10,9,13,14) 18.0806 calculate D2E/DX2 analytically ! ! D38 D(10,9,13,16) 164.4761 calculate D2E/DX2 analytically ! ! D39 D(11,9,13,3) 68.4457 calculate D2E/DX2 analytically ! ! D40 D(11,9,13,14) 177.7637 calculate D2E/DX2 analytically ! ! D41 D(11,9,13,16) -35.8408 calculate D2E/DX2 analytically ! ! D42 D(9,13,14,7) -131.7925 calculate D2E/DX2 analytically ! ! D43 D(16,13,14,7) 80.1942 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.994715 -0.586563 -0.229856 2 1 0 2.297357 -0.688684 -1.257207 3 6 0 1.487752 -1.705386 0.419351 4 1 0 1.418730 -1.696283 1.491342 5 6 0 1.729628 0.689017 0.252529 6 1 0 2.104259 1.539987 -0.289000 7 1 0 1.677308 -2.679875 0.004360 8 1 0 1.674065 0.840991 1.314522 9 6 0 -0.757671 -0.254359 0.544212 10 1 0 -1.060676 -0.151670 1.571401 11 6 0 -0.250663 0.864173 -0.105360 12 1 0 -0.180749 0.854621 -1.177284 13 6 0 -0.492389 -1.530249 0.062595 14 1 0 -0.866630 -2.380912 0.604875 15 1 0 -0.440543 1.838870 0.309020 16 1 0 -0.437476 -1.682868 -0.999346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075858 0.000000 3 C 1.389333 2.121318 0.000000 4 H 2.127384 3.056429 1.074249 0.000000 5 C 1.389270 2.121245 2.412364 2.705729 0.000000 6 H 2.130190 2.437557 3.378503 3.756729 1.075989 7 H 2.130155 2.437386 1.076001 1.801508 3.378425 8 H 2.127400 3.056500 2.705565 2.556212 1.074250 9 C 2.878397 3.573086 2.676377 2.777214 2.676134 10 H 3.573385 4.423324 3.199334 2.922276 3.198746 11 C 2.676165 3.198519 3.146433 3.448517 2.019980 12 H 2.776198 2.920477 3.447720 4.023309 2.391931 13 C 2.676147 3.198874 2.019630 2.391916 3.146201 14 H 3.479046 4.042499 2.456394 2.545076 4.035984 15 H 3.479022 4.041991 4.036365 4.165584 2.456623 16 H 2.776609 2.921337 2.391592 3.106318 3.448097 6 7 8 9 10 6 H 0.000000 7 H 4.251538 0.000000 8 H 1.801373 3.756732 0.000000 9 C 3.479161 3.479035 2.776060 0.000000 10 H 4.042229 4.042771 2.920646 1.075860 0.000000 11 C 2.456849 4.036011 2.391899 1.389286 2.121223 12 H 2.545592 4.164291 3.106384 2.127493 3.056496 13 C 4.036403 2.456139 3.447264 1.389325 2.121303 14 H 4.999864 2.630897 4.164059 2.130206 2.437487 15 H 2.631156 4.999716 2.545263 2.130139 2.437298 16 H 4.165550 2.544358 4.022743 2.127377 3.056417 11 12 13 14 15 11 C 0.000000 12 H 1.074244 0.000000 13 C 2.412447 2.705925 0.000000 14 H 3.378524 3.757020 1.075988 0.000000 15 H 1.076010 1.801482 3.378516 4.251545 0.000000 16 H 2.705833 2.556643 1.074257 1.801379 3.756922 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.412120 0.001326 -0.277703 2 1 0 1.803617 0.001923 -1.279800 3 6 0 0.977820 -1.205401 0.256564 4 1 0 0.824292 -1.277785 1.317320 5 6 0 0.975638 1.206962 0.257084 6 1 0 1.298846 2.126997 -0.197695 7 1 0 1.302076 -2.124540 -0.199309 8 1 0 0.821018 1.278425 1.317743 9 6 0 -1.412211 -0.001116 0.277565 10 1 0 -1.804116 -0.001175 1.279505 11 6 0 -0.977808 1.205352 -0.257079 12 1 0 -0.823352 1.277376 -1.317719 13 6 0 -0.975564 -1.207093 -0.256460 14 1 0 -1.298476 -2.126837 0.199118 15 1 0 -1.302359 2.124707 0.198170 16 1 0 -0.821524 -1.279266 -1.317162 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5904257 4.0356962 2.4723445 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7774990363 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\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. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619322316 A.U. after 1 cycles NFock= 1 Conv=0.62D-09 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4700597. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.78D+01 3.36D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 2.61D+00 5.46D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.73D-01 1.63D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 5.10D-03 2.54D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 6.67D-05 3.26D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.99D-06 8.60D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.73D-08 6.68D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 7.82D-10 7.67D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 1.16D-10 2.91D-06. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 2.44D-12 5.16D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 4.92D-14 7.88D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 30 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2775 ScalPx= 1.45D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700965. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.97D-02 1.25D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.90D-03 2.17D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.84D-05 1.79D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.86D-07 1.20D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-09 7.78D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.59D-12 4.90D-07. 29 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.95D-14 2.75D-08. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 299 with 51 vectors. Isotropic polarizability for W= 0.000000 61.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15034 Alpha occ. eigenvalues -- -11.15033 -1.10059 -1.03220 -0.95530 -0.87199 Alpha occ. eigenvalues -- -0.76463 -0.74766 -0.65470 -0.63080 -0.60687 Alpha occ. eigenvalues -- -0.57222 -0.52887 -0.50793 -0.50758 -0.50295 Alpha occ. eigenvalues -- -0.47901 -0.33724 -0.28096 Alpha virt. eigenvalues -- 0.14408 0.20696 0.28000 0.28798 0.30967 Alpha virt. eigenvalues -- 0.32785 0.33098 0.34115 0.37755 0.38022 Alpha virt. eigenvalues -- 0.38455 0.38821 0.41870 0.53028 0.53980 Alpha virt. eigenvalues -- 0.57310 0.57353 0.88001 0.88849 0.89376 Alpha virt. eigenvalues -- 0.93605 0.97940 0.98260 1.06955 1.07135 Alpha virt. eigenvalues -- 1.07492 1.09162 1.12129 1.14704 1.20030 Alpha virt. eigenvalues -- 1.26125 1.28946 1.29572 1.31545 1.33176 Alpha virt. eigenvalues -- 1.34291 1.38374 1.40634 1.41960 1.43379 Alpha virt. eigenvalues -- 1.45980 1.48843 1.61265 1.62752 1.67689 Alpha virt. eigenvalues -- 1.77727 1.95877 2.00088 2.28246 2.30845 Alpha virt. eigenvalues -- 2.75438 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303927 0.407699 0.438374 -0.049701 0.438549 -0.044467 2 H 0.407699 0.468735 -0.042376 0.002273 -0.042386 -0.002377 3 C 0.438374 -0.042376 5.373496 0.397084 -0.112872 0.003385 4 H -0.049701 0.002273 0.397084 0.474362 0.000553 -0.000042 5 C 0.438549 -0.042386 -0.112872 0.000553 5.373456 0.387637 6 H -0.044467 -0.002377 0.003385 -0.000042 0.387637 0.471728 7 H -0.044482 -0.002378 0.387630 -0.024069 0.003387 -0.000062 8 H -0.049703 0.002274 0.000556 0.001854 0.397086 -0.024085 9 C -0.052789 0.000011 -0.055900 -0.006386 -0.055920 0.001085 10 H 0.000010 0.000004 0.000220 0.000397 0.000216 -0.000016 11 C -0.055919 0.000214 -0.018449 0.000460 0.093159 -0.010553 12 H -0.006406 0.000400 0.000461 -0.000005 -0.021034 -0.000564 13 C -0.055934 0.000222 0.093363 -0.021032 -0.018453 0.000187 14 H 0.001088 -0.000016 -0.010576 -0.000566 0.000187 0.000000 15 H 0.001087 -0.000016 0.000187 -0.000011 -0.010556 -0.000294 16 H -0.006398 0.000398 -0.021061 0.000961 0.000461 -0.000011 7 8 9 10 11 12 1 C -0.044482 -0.049703 -0.052789 0.000010 -0.055919 -0.006406 2 H -0.002378 0.002274 0.000011 0.000004 0.000214 0.000400 3 C 0.387630 0.000556 -0.055900 0.000220 -0.018449 0.000461 4 H -0.024069 0.001854 -0.006386 0.000397 0.000460 -0.000005 5 C 0.003387 0.397086 -0.055920 0.000216 0.093159 -0.021034 6 H -0.000062 -0.024085 0.001085 -0.000016 -0.010553 -0.000564 7 H 0.471764 -0.000042 0.001088 -0.000016 0.000187 -0.000011 8 H -0.000042 0.474399 -0.006401 0.000399 -0.021035 0.000961 9 C 0.001088 -0.006401 5.303882 0.407703 0.438561 -0.049687 10 H -0.000016 0.000399 0.407703 0.468738 -0.042388 0.002273 11 C 0.000187 -0.021035 0.438561 -0.042388 5.373430 0.397089 12 H -0.000011 0.000961 -0.049687 0.002273 0.397089 0.474361 13 C -0.010587 0.000462 0.438366 -0.042379 -0.112842 0.000559 14 H -0.000294 -0.000011 -0.044465 -0.002379 0.003385 -0.000042 15 H 0.000000 -0.000563 -0.044485 -0.002378 0.387630 -0.024075 16 H -0.000566 -0.000005 -0.049707 0.002274 0.000556 0.001853 13 14 15 16 1 C -0.055934 0.001088 0.001087 -0.006398 2 H 0.000222 -0.000016 -0.000016 0.000398 3 C 0.093363 -0.010576 0.000187 -0.021061 4 H -0.021032 -0.000566 -0.000011 0.000961 5 C -0.018453 0.000187 -0.010556 0.000461 6 H 0.000187 0.000000 -0.000294 -0.000011 7 H -0.010587 -0.000294 0.000000 -0.000566 8 H 0.000462 -0.000011 -0.000563 -0.000005 9 C 0.438366 -0.044465 -0.044485 -0.049707 10 H -0.042379 -0.002379 -0.002378 0.002274 11 C -0.112842 0.003385 0.387630 0.000556 12 H 0.000559 -0.000042 -0.024075 0.001853 13 C 5.373478 0.387632 0.003386 0.397084 14 H 0.387632 0.471761 -0.000062 -0.024084 15 H 0.003386 -0.000062 0.471745 -0.000042 16 H 0.397084 -0.024084 -0.000042 0.474430 Mulliken charges: 1 1 C -0.224935 2 H 0.207320 3 C -0.433522 4 H 0.223868 5 C -0.433470 6 H 0.218448 7 H 0.218451 8 H 0.223853 9 C -0.224954 10 H 0.207322 11 C -0.433485 12 H 0.223868 13 C -0.433511 14 H 0.218442 15 H 0.218448 16 H 0.223858 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017615 3 C 0.008797 5 C 0.008831 9 C -0.017632 11 C 0.008831 13 C 0.008789 APT charges: 1 1 C -0.212703 2 H 0.027469 3 C 0.084246 4 H -0.009713 5 C 0.084259 6 H 0.018112 7 H 0.018052 8 H -0.009730 9 C -0.212690 10 H 0.027451 11 C 0.084250 12 H -0.009711 13 C 0.084317 14 H 0.018043 15 H 0.018103 16 H -0.009755 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.185234 3 C 0.092585 5 C 0.092641 9 C -0.185239 11 C 0.092641 13 C 0.092606 Electronic spatial extent (au): = 569.7783 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= 0.0004 Z= 0.0001 Tot= 0.0004 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3801 YY= -35.6403 ZZ= -36.8764 XY= -0.0073 XZ= -2.0255 YZ= -0.0012 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4145 YY= 3.3253 ZZ= 2.0892 XY= -0.0073 XZ= -2.0255 YZ= -0.0012 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0019 YYY= 0.0039 ZZZ= -0.0003 XYY= 0.0009 XXY= 0.0031 XXZ= 0.0027 XZZ= 0.0013 YZZ= -0.0016 YYZ= 0.0000 XYZ= -0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.4719 YYYY= -308.2321 ZZZZ= -86.5001 XXXY= -0.0482 XXXZ= -13.2275 YYYX= -0.0094 YYYZ= -0.0057 ZZZX= -2.6556 ZZZY= -0.0039 XXYY= -111.4634 XXZZ= -73.4379 YYZZ= -68.8256 XXYZ= -0.0043 YYXZ= -4.0249 ZZXY= -0.0047 N-N= 2.317774990363D+02 E-N=-1.001896018395D+03 KE= 2.312271777579D+02 Exact polarizability: 64.150 -0.008 70.931 -5.810 -0.005 49.764 Approx polarizability: 63.865 -0.007 69.176 -7.403 -0.007 45.879 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -817.9376 -6.0546 -4.2430 -0.0007 -0.0006 0.0007 Low frequencies --- 5.3362 209.6357 396.4672 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0620637 2.5580259 0.4531339 Diagonal vibrational hyperpolarizability: -0.0068455 -0.0618899 0.0021367 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -817.9376 209.6357 396.4672 Red. masses -- 9.8880 2.2188 6.7695 Frc consts -- 3.8976 0.0575 0.6269 IR Inten -- 5.8820 1.5791 0.0000 Raman Activ -- 0.0002 0.0000 16.8734 Depolar (P) -- 0.2540 0.3654 0.3862 Depolar (U) -- 0.4052 0.5352 0.5572 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.13 0.00 0.00 -0.06 0.00 0.20 0.00 0.01 2 1 0.00 -0.05 0.00 0.00 -0.21 0.00 0.26 0.00 0.04 3 6 0.43 0.07 0.06 -0.04 0.03 0.15 0.33 0.00 0.04 4 1 -0.20 0.05 -0.05 -0.16 0.20 0.15 0.16 0.02 0.01 5 6 -0.43 0.07 -0.06 0.04 0.03 -0.15 0.33 0.00 0.04 6 1 0.00 -0.02 0.04 0.02 -0.05 -0.33 0.25 0.01 0.02 7 1 0.00 -0.02 -0.04 -0.02 -0.05 0.33 0.25 -0.01 0.02 8 1 0.20 0.05 0.05 0.16 0.20 -0.15 0.16 -0.02 0.01 9 6 0.00 -0.13 0.00 0.00 -0.06 0.00 -0.20 0.00 -0.01 10 1 0.00 -0.05 0.00 0.00 -0.21 0.00 -0.26 0.00 -0.04 11 6 0.43 0.07 0.06 -0.04 0.03 0.15 -0.33 0.00 -0.04 12 1 -0.20 0.05 -0.05 -0.16 0.20 0.15 -0.16 -0.02 -0.01 13 6 -0.43 0.07 -0.06 0.04 0.03 -0.15 -0.33 0.00 -0.04 14 1 0.00 -0.02 0.04 0.02 -0.05 -0.33 -0.25 -0.01 -0.02 15 1 0.00 -0.02 -0.04 -0.02 -0.05 0.33 -0.25 0.01 -0.02 16 1 0.20 0.05 0.05 0.16 0.20 -0.15 -0.16 0.02 -0.01 4 5 6 A A A Frequencies -- 419.3595 422.0536 497.0983 Red. masses -- 4.3767 1.9980 1.8038 Frc consts -- 0.4535 0.2097 0.2626 IR Inten -- 0.0003 6.3599 0.0000 Raman Activ -- 17.1964 0.0011 3.8781 Depolar (P) -- 0.7500 0.7487 0.5417 Depolar (U) -- 0.8571 0.8563 0.7028 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.12 0.00 0.09 0.00 0.14 0.00 0.00 0.11 2 1 0.00 0.11 0.00 0.37 0.00 0.25 0.10 0.00 0.15 3 6 -0.20 0.17 -0.04 -0.05 -0.05 -0.06 0.00 -0.09 -0.06 4 1 -0.26 0.23 -0.04 -0.18 -0.24 -0.09 0.02 -0.36 -0.08 5 6 0.20 0.17 0.04 -0.05 0.05 -0.06 0.00 0.09 -0.06 6 1 0.16 0.14 -0.05 0.02 -0.02 -0.16 0.05 -0.04 -0.28 7 1 -0.16 0.14 0.05 0.02 0.02 -0.16 0.05 0.04 -0.28 8 1 0.25 0.23 0.04 -0.18 0.24 -0.09 0.02 0.36 -0.08 9 6 0.00 -0.12 0.00 0.09 0.00 0.14 0.00 0.00 -0.11 10 1 0.00 -0.11 0.00 0.37 0.00 0.25 -0.10 0.00 -0.15 11 6 0.20 -0.17 0.04 -0.05 -0.05 -0.06 0.00 0.09 0.06 12 1 0.25 -0.23 0.04 -0.18 -0.24 -0.09 -0.02 0.36 0.08 13 6 -0.20 -0.17 -0.04 -0.05 0.05 -0.06 0.00 -0.09 0.06 14 1 -0.16 -0.14 0.05 0.02 -0.02 -0.16 -0.05 0.04 0.28 15 1 0.16 -0.14 -0.05 0.02 0.02 -0.16 -0.05 -0.04 0.28 16 1 -0.26 -0.23 -0.04 -0.18 0.24 -0.09 -0.02 -0.36 0.08 7 8 9 A A A Frequencies -- 528.2104 575.0513 876.3047 Red. masses -- 1.5773 2.6370 1.6033 Frc consts -- 0.2593 0.5138 0.7254 IR Inten -- 1.2961 0.0000 172.1359 Raman Activ -- 0.0000 36.2557 0.0134 Depolar (P) -- 0.7493 0.7496 0.7233 Depolar (U) -- 0.8567 0.8569 0.8394 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 -0.05 0.22 0.00 -0.02 0.14 0.00 0.01 2 1 0.36 0.00 0.06 0.58 0.00 0.13 -0.31 0.00 -0.17 3 6 -0.05 0.07 0.00 -0.06 0.05 -0.09 -0.04 0.02 0.01 4 1 -0.19 0.27 -0.01 -0.11 0.11 -0.09 0.14 -0.03 0.03 5 6 -0.05 -0.07 0.00 -0.06 -0.05 -0.09 -0.04 -0.02 0.01 6 1 0.00 0.03 0.24 -0.06 0.01 0.02 -0.35 0.03 -0.11 7 1 0.00 -0.03 0.24 -0.06 -0.01 0.02 -0.35 -0.03 -0.11 8 1 -0.19 -0.27 -0.01 -0.11 -0.11 -0.09 0.14 0.03 0.03 9 6 0.10 0.00 -0.05 -0.22 0.00 0.02 0.15 0.00 0.02 10 1 0.36 0.00 0.06 -0.58 0.00 -0.13 -0.35 0.00 -0.18 11 6 -0.05 0.07 0.00 0.06 -0.05 0.09 -0.04 0.02 0.01 12 1 -0.19 0.27 -0.01 0.11 -0.11 0.09 0.15 -0.03 0.03 13 6 -0.05 -0.07 0.00 0.06 0.05 0.09 -0.04 -0.03 0.01 14 1 0.00 0.03 0.24 0.06 -0.01 -0.02 -0.37 0.03 -0.12 15 1 0.00 -0.03 0.24 0.06 0.01 -0.02 -0.37 -0.03 -0.12 16 1 -0.19 -0.27 -0.01 0.11 0.11 0.09 0.15 0.03 0.03 10 11 12 A A A Frequencies -- 876.7538 905.5377 909.8276 Red. masses -- 1.3918 1.1816 1.1449 Frc consts -- 0.6304 0.5709 0.5584 IR Inten -- 0.2349 30.2072 0.0004 Raman Activ -- 9.7248 0.0001 0.7399 Depolar (P) -- 0.7220 0.4392 0.7500 Depolar (U) -- 0.8385 0.6104 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.00 -0.05 0.00 0.06 0.00 0.00 -0.02 0.00 2 1 0.43 0.00 0.17 0.00 0.11 0.00 0.00 0.06 0.00 3 6 0.01 -0.04 -0.02 0.02 -0.04 0.01 0.02 -0.03 -0.04 4 1 -0.14 0.06 -0.04 0.18 0.03 0.05 -0.29 0.20 -0.07 5 6 0.01 0.04 -0.02 -0.02 -0.04 -0.01 -0.02 -0.03 0.04 6 1 0.32 0.02 0.16 -0.42 0.02 -0.17 -0.20 -0.11 -0.25 7 1 0.32 -0.02 0.16 0.42 0.02 0.17 0.21 -0.11 0.25 8 1 -0.14 -0.06 -0.04 -0.18 0.03 -0.05 0.29 0.20 0.07 9 6 0.10 0.00 0.05 0.00 0.06 0.00 0.00 0.02 0.00 10 1 -0.40 0.00 -0.15 0.00 0.11 0.00 0.00 -0.06 0.00 11 6 -0.01 0.03 0.02 0.02 -0.04 0.01 -0.02 0.03 0.04 12 1 0.13 -0.06 0.04 0.18 0.03 0.05 0.29 -0.20 0.07 13 6 -0.01 -0.03 0.02 -0.02 -0.04 -0.01 0.02 0.03 -0.04 14 1 -0.29 -0.02 -0.15 -0.42 0.02 -0.17 0.21 0.11 0.26 15 1 -0.29 0.02 -0.15 0.42 0.02 0.17 -0.21 0.11 -0.26 16 1 0.13 0.06 0.04 -0.18 0.03 -0.05 -0.29 -0.20 -0.07 13 14 15 A A A Frequencies -- 1019.3195 1087.0860 1097.1197 Red. masses -- 1.2974 1.9477 1.2735 Frc consts -- 0.7942 1.3561 0.9032 IR Inten -- 3.4537 0.0000 38.2315 Raman Activ -- 0.0000 36.5655 0.0000 Depolar (P) -- 0.6702 0.1282 0.4264 Depolar (U) -- 0.8026 0.2273 0.5979 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 0.10 0.00 0.00 -0.04 0.00 -0.03 2 1 0.00 -0.20 0.00 -0.33 0.00 -0.19 0.42 0.00 0.16 3 6 0.00 0.01 0.08 -0.03 -0.12 -0.02 -0.01 0.06 0.02 4 1 0.24 -0.29 0.10 0.02 0.09 0.01 0.25 -0.08 0.05 5 6 0.00 0.01 -0.08 -0.03 0.12 -0.02 -0.01 -0.06 0.02 6 1 0.01 0.15 0.23 0.14 0.22 0.28 -0.11 -0.14 -0.20 7 1 -0.01 0.15 -0.23 0.14 -0.22 0.28 -0.12 0.14 -0.20 8 1 -0.23 -0.29 -0.10 0.02 -0.09 0.01 0.24 0.08 0.05 9 6 0.00 0.02 0.00 -0.10 0.00 0.00 -0.04 0.00 -0.03 10 1 0.00 -0.20 0.00 0.33 0.00 0.19 0.42 0.00 0.16 11 6 0.00 0.01 0.08 0.03 0.12 0.02 -0.01 0.06 0.02 12 1 0.24 -0.29 0.10 -0.02 -0.09 -0.01 0.25 -0.08 0.05 13 6 0.00 0.01 -0.08 0.03 -0.12 0.02 -0.01 -0.06 0.02 14 1 0.01 0.15 0.23 -0.14 -0.22 -0.28 -0.12 -0.14 -0.20 15 1 -0.01 0.15 -0.23 -0.14 0.22 -0.28 -0.12 0.14 -0.20 16 1 -0.24 -0.29 -0.10 -0.02 0.09 -0.01 0.25 0.08 0.05 16 17 18 A A A Frequencies -- 1107.4942 1135.2879 1137.5595 Red. masses -- 1.0523 1.7027 1.0262 Frc consts -- 0.7604 1.2930 0.7824 IR Inten -- 0.0001 4.3072 2.7837 Raman Activ -- 3.5641 0.0000 0.0000 Depolar (P) -- 0.7500 0.7422 0.4564 Depolar (U) -- 0.8571 0.8520 0.6267 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.00 0.07 0.00 0.00 0.00 2 1 0.00 -0.26 0.00 -0.32 0.00 -0.06 0.00 0.16 0.00 3 6 -0.01 0.01 0.03 -0.02 0.11 -0.02 0.01 -0.01 0.01 4 1 -0.23 -0.25 -0.02 -0.04 -0.02 -0.04 0.35 0.18 0.08 5 6 0.01 0.01 -0.03 -0.02 -0.11 -0.02 -0.01 -0.01 -0.01 6 1 -0.26 0.16 0.10 0.31 -0.26 -0.09 0.24 -0.12 -0.05 7 1 0.26 0.16 -0.10 0.31 0.27 -0.09 -0.24 -0.12 0.06 8 1 0.23 -0.25 0.02 -0.04 0.02 -0.04 -0.35 0.18 -0.08 9 6 0.00 0.00 0.00 0.02 0.00 0.07 0.00 0.00 0.00 10 1 0.00 0.26 0.00 -0.32 0.00 -0.06 0.00 0.16 0.00 11 6 0.01 -0.01 -0.03 -0.02 0.11 -0.02 0.01 -0.01 0.01 12 1 0.23 0.25 0.02 -0.04 -0.02 -0.04 0.35 0.18 0.08 13 6 -0.01 -0.01 0.03 -0.02 -0.11 -0.02 -0.01 -0.01 -0.01 14 1 0.26 -0.16 -0.10 0.31 -0.26 -0.09 0.24 -0.12 -0.05 15 1 -0.26 -0.16 0.10 0.31 0.26 -0.09 -0.24 -0.12 0.06 16 1 -0.23 0.25 -0.02 -0.04 0.02 -0.04 -0.35 0.18 -0.08 19 20 21 A A A Frequencies -- 1165.0318 1222.2027 1247.6293 Red. masses -- 1.2571 1.1710 1.2330 Frc consts -- 1.0053 1.0306 1.1308 IR Inten -- 0.0000 0.0000 0.0001 Raman Activ -- 21.0188 12.6870 7.7021 Depolar (P) -- 0.6656 0.0871 0.7500 Depolar (U) -- 0.7992 0.1602 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.04 0.00 0.00 0.04 0.00 -0.02 0.00 2 1 -0.20 0.00 -0.04 -0.28 0.00 -0.07 0.00 0.01 0.00 3 6 -0.03 0.06 -0.02 0.03 0.03 -0.04 -0.07 -0.01 -0.02 4 1 0.16 0.01 0.01 -0.43 0.03 -0.12 0.33 0.05 0.05 5 6 -0.03 -0.06 -0.02 0.03 -0.03 -0.04 0.07 -0.01 0.02 6 1 0.40 -0.20 0.00 0.04 -0.02 -0.01 -0.34 0.06 -0.09 7 1 0.40 0.20 0.00 0.03 0.02 -0.01 0.34 0.07 0.09 8 1 0.16 -0.01 0.01 -0.43 -0.03 -0.12 -0.33 0.05 -0.05 9 6 -0.03 0.00 -0.04 0.00 0.00 -0.04 0.00 0.02 0.00 10 1 0.20 0.00 0.04 0.28 0.00 0.07 0.00 -0.01 0.00 11 6 0.03 -0.06 0.02 -0.03 -0.03 0.04 0.07 0.01 0.02 12 1 -0.16 -0.01 -0.01 0.43 -0.03 0.12 -0.33 -0.05 -0.05 13 6 0.03 0.06 0.02 -0.03 0.03 0.04 -0.07 0.01 -0.02 14 1 -0.40 0.20 0.00 -0.04 0.02 0.01 0.34 -0.06 0.09 15 1 -0.40 -0.20 0.00 -0.03 -0.02 0.01 -0.34 -0.07 -0.09 16 1 -0.16 0.01 -0.01 0.43 0.03 0.12 0.33 -0.05 0.05 22 23 24 A A A Frequencies -- 1267.4257 1367.8279 1391.4534 Red. masses -- 1.3420 1.4594 1.8711 Frc consts -- 1.2701 1.6087 2.1345 IR Inten -- 6.2354 2.9368 0.0000 Raman Activ -- 0.0001 0.0000 23.9037 Depolar (P) -- 0.7306 0.2547 0.2111 Depolar (U) -- 0.8443 0.4061 0.3486 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.01 0.00 0.10 0.00 -0.07 0.00 0.14 2 1 -0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 0.17 3 6 0.07 0.04 0.02 0.01 -0.05 0.06 0.03 0.01 -0.08 4 1 -0.40 -0.08 -0.06 -0.19 -0.19 0.02 0.19 0.39 -0.03 5 6 0.07 -0.04 0.02 -0.01 -0.05 -0.06 0.03 -0.01 -0.08 6 1 -0.23 -0.03 -0.13 0.14 -0.09 -0.02 -0.12 0.10 0.06 7 1 -0.23 0.03 -0.13 -0.14 -0.09 0.02 -0.12 -0.10 0.06 8 1 -0.40 0.08 -0.06 0.19 -0.19 -0.02 0.19 -0.39 -0.03 9 6 -0.03 0.00 -0.01 0.00 0.10 0.00 0.07 0.00 -0.14 10 1 -0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 -0.17 11 6 0.07 0.04 0.02 0.01 -0.05 0.06 -0.03 -0.01 0.08 12 1 -0.40 -0.08 -0.06 -0.19 -0.19 0.02 -0.19 -0.39 0.03 13 6 0.07 -0.04 0.02 -0.01 -0.05 -0.06 -0.03 0.01 0.08 14 1 -0.23 -0.03 -0.13 0.14 -0.09 -0.02 0.12 -0.10 -0.06 15 1 -0.23 0.03 -0.13 -0.14 -0.09 0.02 0.12 0.10 -0.06 16 1 -0.40 0.08 -0.07 0.20 -0.19 -0.02 -0.19 0.39 0.03 25 26 27 A A A Frequencies -- 1411.8532 1414.3539 1575.2038 Red. masses -- 1.3657 1.9616 1.4008 Frc consts -- 1.6039 2.3120 2.0478 IR Inten -- 0.0000 1.1702 4.8904 Raman Activ -- 26.1044 0.0001 0.0000 Depolar (P) -- 0.7500 0.6795 0.2777 Depolar (U) -- 0.8571 0.8092 0.4347 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.00 -0.07 0.00 0.15 0.00 0.12 0.00 2 1 0.00 -0.62 0.00 -0.03 0.00 0.17 0.00 -0.50 0.00 3 6 0.03 0.05 -0.05 0.04 0.03 -0.08 0.02 -0.01 -0.02 4 1 0.07 0.20 -0.04 0.12 0.38 -0.05 0.00 -0.14 -0.03 5 6 -0.03 0.05 0.05 0.04 -0.03 -0.08 -0.02 -0.01 0.02 6 1 0.04 0.03 0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 7 1 -0.04 0.03 -0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 8 1 -0.07 0.20 0.04 0.12 -0.38 -0.05 0.00 -0.14 0.03 9 6 0.00 0.07 0.00 -0.07 0.00 0.15 0.00 0.12 0.00 10 1 0.00 0.62 0.00 -0.03 0.00 0.17 0.00 -0.50 0.00 11 6 -0.03 -0.05 0.05 0.04 0.03 -0.08 0.02 -0.01 -0.02 12 1 -0.07 -0.20 0.04 0.12 0.38 -0.05 0.00 -0.14 -0.03 13 6 0.03 -0.05 -0.05 0.04 -0.03 -0.08 -0.02 -0.01 0.02 14 1 -0.04 -0.03 -0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 15 1 0.04 -0.03 0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 16 1 0.07 -0.20 -0.04 0.12 -0.38 -0.05 0.00 -0.14 0.03 28 29 30 A A A Frequencies -- 1605.9656 1677.7124 1679.4487 Red. masses -- 1.2443 1.4318 1.2231 Frc consts -- 1.8908 2.3745 2.0326 IR Inten -- 0.0000 0.2039 11.5214 Raman Activ -- 18.2834 0.0012 0.0002 Depolar (P) -- 0.7500 0.7473 0.7455 Depolar (U) -- 0.8571 0.8553 0.8542 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.10 0.00 0.00 0.09 0.00 0.02 0.00 -0.02 2 1 0.00 0.30 0.00 0.00 -0.21 0.00 0.01 0.00 -0.03 3 6 0.00 0.00 0.02 0.01 -0.07 0.03 -0.01 -0.06 0.03 4 1 -0.08 0.26 0.02 -0.11 0.35 0.03 -0.07 0.32 0.05 5 6 0.00 0.00 -0.02 -0.01 -0.07 -0.02 -0.01 0.06 0.03 6 1 -0.07 0.19 0.29 0.01 0.08 0.28 0.07 -0.15 -0.33 7 1 0.07 0.19 -0.29 -0.01 0.09 -0.30 0.07 0.15 -0.32 8 1 0.08 0.26 -0.01 0.10 0.33 -0.03 -0.08 -0.33 0.05 9 6 0.00 0.10 0.00 0.00 0.09 0.00 0.02 0.00 -0.02 10 1 0.00 -0.30 0.00 0.00 -0.21 0.00 0.01 0.00 -0.03 11 6 0.00 0.00 -0.02 0.01 -0.07 0.03 -0.01 -0.06 0.03 12 1 0.08 -0.26 -0.02 -0.11 0.34 0.03 -0.07 0.32 0.04 13 6 0.00 0.00 0.02 -0.01 -0.07 -0.03 -0.01 0.06 0.03 14 1 0.07 -0.19 -0.29 0.01 0.08 0.29 0.07 -0.15 -0.32 15 1 -0.07 -0.19 0.29 -0.01 0.08 -0.29 0.07 0.15 -0.31 16 1 -0.08 -0.26 0.02 0.11 0.34 -0.03 -0.07 -0.33 0.05 31 32 33 A A A Frequencies -- 1680.7080 1731.9154 3299.1360 Red. masses -- 1.2185 2.5153 1.0604 Frc consts -- 2.0279 4.4451 6.8004 IR Inten -- 0.0001 0.0000 19.0235 Raman Activ -- 18.7669 3.2961 0.0179 Depolar (P) -- 0.7470 0.7500 0.6837 Depolar (U) -- 0.8552 0.8571 0.8122 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.02 0.00 -0.20 0.00 0.01 0.00 -0.02 2 1 -0.02 0.00 0.03 0.00 0.34 0.00 -0.10 0.00 0.26 3 6 0.01 0.06 -0.03 0.02 0.11 -0.03 0.00 0.03 -0.01 4 1 0.07 -0.32 -0.05 0.04 -0.32 -0.06 -0.05 -0.01 0.26 5 6 0.01 -0.06 -0.03 -0.02 0.12 0.03 0.00 -0.03 -0.01 6 1 -0.06 0.15 0.33 0.03 -0.02 -0.22 0.11 0.31 -0.16 7 1 -0.06 -0.15 0.32 -0.03 -0.02 0.22 0.11 -0.33 -0.17 8 1 0.07 0.32 -0.05 -0.04 -0.32 0.06 -0.04 0.01 0.25 9 6 0.02 0.00 -0.02 0.00 0.20 0.00 0.01 0.00 -0.02 10 1 0.02 0.00 -0.03 0.00 -0.34 0.00 -0.11 0.00 0.26 11 6 -0.01 -0.06 0.03 -0.02 -0.11 0.03 0.00 0.03 -0.01 12 1 -0.07 0.33 0.05 -0.04 0.32 0.06 -0.04 -0.01 0.25 13 6 -0.01 0.06 0.03 0.02 -0.11 -0.03 0.00 -0.03 -0.01 14 1 0.06 -0.15 -0.33 -0.03 0.02 0.22 0.11 0.33 -0.17 15 1 0.06 0.15 -0.33 0.03 0.02 -0.22 0.11 -0.32 -0.16 16 1 -0.07 -0.32 0.05 0.04 0.32 -0.06 -0.04 0.01 0.26 34 35 36 A A A Frequencies -- 3299.6237 3303.9391 3305.9980 Red. masses -- 1.0589 1.0634 1.0571 Frc consts -- 6.7923 6.8393 6.8072 IR Inten -- 0.0064 0.0006 42.1549 Raman Activ -- 48.6735 148.8438 0.0010 Depolar (P) -- 0.7497 0.2692 0.6677 Depolar (U) -- 0.8570 0.4242 0.8007 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 0.00 2 1 0.00 0.00 0.00 -0.14 0.00 0.36 0.00 0.00 0.00 3 6 0.00 0.03 -0.01 0.00 0.03 -0.01 0.00 -0.03 0.02 4 1 -0.05 -0.01 0.32 -0.04 -0.01 0.23 0.05 0.02 -0.33 5 6 0.00 0.03 0.01 0.00 -0.03 -0.01 0.00 -0.03 -0.02 6 1 -0.11 -0.32 0.17 0.10 0.30 -0.15 0.11 0.31 -0.16 7 1 0.11 -0.32 -0.17 0.10 -0.29 -0.15 -0.11 0.31 0.16 8 1 0.05 -0.01 -0.32 -0.04 0.01 0.23 -0.06 0.02 0.34 9 6 0.00 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 0.00 10 1 0.00 0.00 -0.01 0.14 0.00 -0.36 0.00 0.00 0.00 11 6 0.00 -0.03 0.01 0.00 -0.03 0.01 0.00 -0.03 0.02 12 1 0.05 0.01 -0.33 0.04 0.01 -0.22 0.05 0.02 -0.33 13 6 0.00 -0.03 -0.01 0.00 0.03 0.01 0.00 -0.03 -0.02 14 1 0.11 0.31 -0.16 -0.10 -0.30 0.15 0.11 0.31 -0.16 15 1 -0.11 0.33 0.17 -0.10 0.29 0.15 -0.11 0.31 0.16 16 1 -0.05 0.01 0.31 0.04 -0.01 -0.23 -0.06 0.02 0.34 37 38 39 A A A Frequencies -- 3316.8050 3319.3910 3372.3934 Red. masses -- 1.0877 1.0836 1.1146 Frc consts -- 7.0504 7.0345 7.4688 IR Inten -- 26.5359 0.0006 6.2462 Raman Activ -- 0.0081 320.1804 0.0019 Depolar (P) -- 0.1326 0.1413 0.6433 Depolar (U) -- 0.2341 0.2477 0.7829 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.05 0.02 0.00 -0.05 0.00 0.00 0.00 2 1 -0.23 0.00 0.58 -0.21 0.00 0.52 0.00 0.00 0.00 3 6 0.00 -0.01 0.02 0.00 -0.01 0.02 -0.01 0.02 0.04 4 1 0.04 0.01 -0.21 0.04 0.02 -0.26 0.06 0.03 -0.36 5 6 0.00 0.01 0.02 0.00 0.01 0.02 0.01 0.02 -0.04 6 1 -0.02 -0.07 0.04 -0.04 -0.12 0.06 -0.10 -0.29 0.14 7 1 -0.02 0.07 0.04 -0.04 0.12 0.06 0.10 -0.29 -0.14 8 1 0.04 -0.01 -0.21 0.04 -0.01 -0.26 -0.06 0.03 0.36 9 6 0.02 0.00 -0.05 -0.02 0.00 0.04 0.00 0.00 0.00 10 1 -0.23 0.00 0.58 0.21 0.00 -0.52 0.00 0.00 0.00 11 6 0.00 -0.01 0.02 0.00 0.01 -0.02 -0.01 0.02 0.04 12 1 0.04 0.01 -0.22 -0.04 -0.01 0.26 0.06 0.03 -0.36 13 6 0.00 0.01 0.02 0.00 -0.01 -0.02 0.01 0.02 -0.04 14 1 -0.02 -0.07 0.04 0.04 0.12 -0.06 -0.10 -0.29 0.14 15 1 -0.02 0.08 0.04 0.04 -0.12 -0.06 0.10 -0.29 -0.14 16 1 0.04 -0.01 -0.22 -0.04 0.02 0.26 -0.06 0.03 0.36 40 41 42 A A A Frequencies -- 3378.0207 3378.3913 3382.9055 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4934 7.4884 7.4991 IR Inten -- 0.0008 0.0001 43.2793 Raman Activ -- 124.8532 93.2452 0.0024 Depolar (P) -- 0.6432 0.7500 0.6335 Depolar (U) -- 0.7829 0.8571 0.7756 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 2 1 -0.06 0.00 0.16 0.00 0.00 0.00 0.06 0.00 -0.16 3 6 0.01 -0.02 -0.04 0.01 -0.02 -0.04 -0.01 0.02 0.04 4 1 -0.06 -0.03 0.35 -0.06 -0.03 0.38 0.06 0.03 -0.36 5 6 0.01 0.02 -0.04 -0.01 -0.02 0.04 -0.01 -0.02 0.04 6 1 -0.09 -0.28 0.14 0.09 0.28 -0.13 0.09 0.27 -0.13 7 1 -0.09 0.28 0.14 -0.10 0.28 0.13 0.09 -0.27 -0.13 8 1 -0.06 0.03 0.35 0.06 -0.03 -0.37 0.06 -0.03 -0.36 9 6 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.01 10 1 0.06 0.00 -0.16 0.00 0.00 0.00 0.06 0.00 -0.16 11 6 -0.01 0.02 0.04 -0.01 0.02 0.04 -0.01 0.02 0.04 12 1 0.06 0.03 -0.35 0.06 0.03 -0.37 0.06 0.03 -0.36 13 6 -0.01 -0.02 0.04 0.01 0.02 -0.04 -0.01 -0.02 0.04 14 1 0.09 0.28 -0.14 -0.09 -0.28 0.13 0.09 0.27 -0.13 15 1 0.10 -0.29 -0.14 0.09 -0.28 -0.13 0.09 -0.27 -0.13 16 1 0.06 -0.03 -0.35 -0.06 0.03 0.37 0.06 -0.03 -0.36 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 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 -- 393.15334 447.19452 729.97157 X 0.99990 -0.00052 -0.01383 Y 0.00052 1.00000 0.00000 Z 0.01383 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22031 0.19368 0.11865 Rotational constants (GHZ): 4.59043 4.03570 2.47234 1 imaginary frequencies ignored. Zero-point vibrational energy 400722.1 (Joules/Mol) 95.77488 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.62 570.43 603.36 607.24 715.21 (Kelvin) 759.98 827.37 1260.81 1261.45 1302.87 1309.04 1466.57 1564.07 1578.51 1593.44 1633.42 1636.69 1676.22 1758.47 1795.06 1823.54 1968.00 2001.99 2031.34 2034.94 2266.36 2310.62 2413.85 2416.35 2418.16 2491.84 4746.71 4747.42 4753.63 4756.59 4772.14 4775.86 4852.12 4860.21 4860.75 4867.24 Zero-point correction= 0.152627 (Hartree/Particle) Thermal correction to Energy= 0.157985 Thermal correction to Enthalpy= 0.158929 Thermal correction to Gibbs Free Energy= 0.124122 Sum of electronic and zero-point Energies= -231.466695 Sum of electronic and thermal Energies= -231.461337 Sum of electronic and thermal Enthalpies= -231.460393 Sum of electronic and thermal Free Energies= -231.495200 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.137 20.844 73.257 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.354 Vibrational 97.360 14.883 7.774 Vibration 1 0.642 1.826 2.047 Vibration 2 0.763 1.478 0.976 Vibration 3 0.782 1.428 0.894 Vibration 4 0.784 1.422 0.885 Vibration 5 0.853 1.256 0.665 Vibration 6 0.883 1.188 0.591 Vibration 7 0.931 1.085 0.495 Q Log10(Q) Ln(Q) Total Bot 0.808727D-57 -57.092198 -131.459644 Total V=0 0.129179D+14 13.111191 30.189634 Vib (Bot) 0.215763D-69 -69.666024 -160.411948 Vib (Bot) 1 0.947574D+00 -0.023387 -0.053851 Vib (Bot) 2 0.450721D+00 -0.346092 -0.796907 Vib (Bot) 3 0.418913D+00 -0.377876 -0.870091 Vib (Bot) 4 0.415382D+00 -0.381552 -0.878557 Vib (Bot) 5 0.331475D+00 -0.479549 -1.104201 Vib (Bot) 6 0.303280D+00 -0.518157 -1.193100 Vib (Bot) 7 0.266301D+00 -0.574627 -1.323128 Vib (V=0) 0.344640D+01 0.537365 1.237330 Vib (V=0) 1 0.157140D+01 0.196286 0.451966 Vib (V=0) 2 0.117316D+01 0.069359 0.159704 Vib (V=0) 3 0.115229D+01 0.061564 0.141755 Vib (V=0) 4 0.115003D+01 0.060710 0.139790 Vib (V=0) 5 0.109990D+01 0.041352 0.095216 Vib (V=0) 6 0.108479D+01 0.035345 0.081386 Vib (V=0) 7 0.106649D+01 0.027959 0.064377 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128242D+06 5.108029 11.761671 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000066664 0.000029321 0.000036359 2 1 0.000009062 0.000000618 0.000010452 3 6 -0.000027179 0.000000542 -0.000037797 4 1 0.000003735 0.000004630 -0.000004471 5 6 0.000082745 -0.000029273 -0.000007648 6 1 -0.000012099 -0.000000263 -0.000022905 7 1 0.000031030 0.000000276 0.000019427 8 1 0.000017956 -0.000023643 -0.000002262 9 6 -0.000058394 0.000045253 -0.000019767 10 1 0.000003517 -0.000002814 -0.000006883 11 6 -0.000060798 -0.000011327 0.000046813 12 1 -0.000018305 -0.000017049 0.000007210 13 6 0.000008978 -0.000009259 -0.000019395 14 1 -0.000020731 0.000004606 0.000009331 15 1 -0.000012007 -0.000007969 -0.000010595 16 1 -0.000014173 0.000016351 0.000002131 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082745 RMS 0.000026686 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000080400 RMS 0.000015746 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 --- -0.05421 0.00545 0.01042 0.01094 0.01252 Eigenvalues --- 0.01556 0.02045 0.02552 0.02682 0.02985 Eigenvalues --- 0.03443 0.04267 0.04836 0.05230 0.05711 Eigenvalues --- 0.06251 0.06406 0.06700 0.07356 0.07598 Eigenvalues --- 0.08286 0.09271 0.10147 0.11738 0.13881 Eigenvalues --- 0.14556 0.15358 0.16432 0.34178 0.35013 Eigenvalues --- 0.36483 0.36680 0.38858 0.38930 0.39169 Eigenvalues --- 0.39532 0.39576 0.39678 0.39744 0.45914 Eigenvalues --- 0.51508 0.54383 Eigenvectors required to have negative eigenvalues: R10 R6 R11 R7 D12 1 -0.46287 0.42088 -0.23457 0.21602 -0.17766 D9 D40 D37 D42 R3 1 -0.17421 -0.16459 -0.14978 0.14481 0.14167 Angle between quadratic step and forces= 60.12 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00047411 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03308 -0.00001 0.00000 -0.00001 -0.00001 2.03306 R2 2.62546 0.00000 0.00000 -0.00012 -0.00012 2.62534 R3 2.62534 -0.00005 0.00000 0.00000 0.00000 2.62534 R4 2.03004 0.00000 0.00000 -0.00002 -0.00002 2.03002 R5 2.03335 -0.00001 0.00000 -0.00002 -0.00002 2.03333 R6 3.81655 0.00004 0.00000 0.00151 0.00151 3.81806 R7 4.64191 0.00001 0.00000 0.00140 0.00140 4.64331 R8 2.03332 -0.00001 0.00000 0.00001 0.00001 2.03333 R9 2.03004 -0.00001 0.00000 -0.00002 -0.00002 2.03002 R10 3.81721 0.00008 0.00000 0.00085 0.00085 3.81806 R11 4.64277 0.00002 0.00000 0.00054 0.00054 4.64331 R12 4.97167 0.00002 0.00000 0.00149 0.00149 4.97316 R13 2.03308 -0.00001 0.00000 -0.00002 -0.00002 2.03306 R14 2.62537 -0.00005 0.00000 -0.00003 -0.00003 2.62534 R15 2.62544 0.00001 0.00000 -0.00011 -0.00011 2.62534 R16 2.03003 -0.00001 0.00000 -0.00001 -0.00001 2.03002 R17 2.03336 -0.00001 0.00000 -0.00003 -0.00003 2.03333 R18 2.03332 0.00000 0.00000 0.00001 0.00001 2.03333 R19 2.03005 -0.00001 0.00000 -0.00003 -0.00003 2.03002 A1 2.06283 0.00000 0.00000 0.00000 0.00000 2.06283 A2 2.06280 0.00001 0.00000 0.00003 0.00003 2.06283 A3 2.10310 -0.00001 0.00000 0.00004 0.00004 2.10314 A4 2.07478 0.00000 0.00000 -0.00004 -0.00004 2.07474 A5 2.07695 -0.00001 0.00000 0.00012 0.00012 2.07707 A6 1.77766 0.00001 0.00000 -0.00003 -0.00003 1.77762 A7 2.22244 0.00001 0.00000 -0.00017 -0.00017 2.22228 A8 1.98653 0.00000 0.00000 -0.00002 -0.00002 1.98651 A9 1.68358 0.00000 0.00000 -0.00042 -0.00042 1.68316 A10 1.43577 0.00000 0.00000 -0.00008 -0.00008 1.43568 A11 1.75497 0.00001 0.00000 0.00032 0.00032 1.75528 A12 2.07712 0.00001 0.00000 -0.00004 -0.00004 2.07707 A13 2.07490 -0.00001 0.00000 -0.00016 -0.00016 2.07474 A14 1.77742 0.00002 0.00000 0.00020 0.00020 1.77762 A15 1.98632 0.00001 0.00000 0.00019 0.00019 1.98651 A16 1.68321 0.00000 0.00000 -0.00005 -0.00005 1.68316 A17 2.06274 0.00001 0.00000 0.00009 0.00009 2.06283 A18 2.06281 0.00000 0.00000 0.00001 0.00001 2.06283 A19 2.10321 -0.00002 0.00000 -0.00007 -0.00007 2.10314 A20 1.77738 0.00001 0.00000 0.00024 0.00024 1.77762 A21 1.68325 0.00000 0.00000 -0.00009 -0.00009 1.68316 A22 1.75515 0.00001 0.00000 0.00013 0.00013 1.75528 A23 2.22209 0.00000 0.00000 0.00019 0.00019 2.22228 A24 1.43587 0.00001 0.00000 -0.00018 -0.00018 1.43569 A25 1.51953 0.00001 0.00000 0.00028 0.00028 1.51981 A26 2.07503 -0.00001 0.00000 -0.00029 -0.00029 2.07474 A27 2.07698 0.00000 0.00000 0.00009 0.00009 2.07707 A28 1.98648 0.00000 0.00000 0.00003 0.00003 1.98651 A29 1.77788 0.00001 0.00000 -0.00026 -0.00026 1.77762 A30 1.68321 0.00001 0.00000 -0.00005 -0.00005 1.68316 A31 2.07706 -0.00001 0.00000 0.00001 0.00001 2.07707 A32 2.07477 0.00000 0.00000 -0.00003 -0.00003 2.07474 A33 1.98632 0.00000 0.00000 0.00019 0.00019 1.98651 A34 1.20091 0.00001 0.00000 0.00026 0.00026 1.20116 D1 2.87070 0.00000 0.00000 0.00033 0.00033 2.87103 D2 0.31535 0.00002 0.00000 0.00021 0.00021 0.31556 D3 -1.59204 0.00000 0.00000 -0.00020 -0.00020 -1.59224 D4 -1.61236 0.00000 0.00000 0.00006 0.00006 -1.61230 D5 -0.62558 -0.00001 0.00000 0.00055 0.00055 -0.62503 D6 3.10225 0.00000 0.00000 0.00043 0.00043 3.10268 D7 1.19486 -0.00001 0.00000 0.00002 0.00002 1.19487 D8 1.17454 -0.00001 0.00000 0.00027 0.00027 1.17482 D9 -0.31632 0.00003 0.00000 0.00075 0.00075 -0.31557 D10 -2.87173 0.00001 0.00000 0.00070 0.00070 -2.87104 D11 1.59155 0.00001 0.00000 0.00069 0.00069 1.59224 D12 -3.10322 0.00004 0.00000 0.00054 0.00054 -3.10268 D13 0.62455 0.00003 0.00000 0.00049 0.00049 0.62503 D14 -1.19535 0.00002 0.00000 0.00048 0.00048 -1.19488 D15 -0.95896 -0.00001 0.00000 -0.00054 -0.00054 -0.95950 D16 1.15905 -0.00001 0.00000 -0.00065 -0.00065 1.15839 D17 1.15911 -0.00001 0.00000 -0.00072 -0.00072 1.15839 D18 -3.00607 -0.00001 0.00000 -0.00083 -0.00083 -3.00690 D19 -3.10376 -0.00001 0.00000 -0.00078 -0.00078 -3.10453 D20 -0.98575 -0.00001 0.00000 -0.00089 -0.00089 -0.98664 D21 0.96007 0.00000 0.00000 -0.00057 -0.00057 0.95950 D22 -1.15809 0.00001 0.00000 -0.00030 -0.00030 -1.15839 D23 3.10487 0.00000 0.00000 -0.00034 -0.00034 3.10454 D24 -1.15795 0.00001 0.00000 -0.00044 -0.00044 -1.15839 D25 3.00707 0.00002 0.00000 -0.00017 -0.00017 3.00690 D26 0.98685 0.00001 0.00000 -0.00021 -0.00021 0.98664 D27 -0.82338 0.00000 0.00000 0.00053 0.00053 -0.82285 D28 1.59205 0.00001 0.00000 0.00019 0.00019 1.59224 D29 1.61179 0.00000 0.00000 0.00052 0.00052 1.61230 D30 -2.87116 0.00001 0.00000 0.00013 0.00013 -2.87103 D31 -0.31540 -0.00001 0.00000 -0.00017 -0.00017 -0.31557 D32 -1.19495 0.00002 0.00000 0.00008 0.00008 -1.19487 D33 -1.17522 0.00002 0.00000 0.00041 0.00041 -1.17482 D34 0.62501 0.00002 0.00000 0.00002 0.00002 0.62503 D35 -3.10241 0.00000 0.00000 -0.00028 -0.00028 -3.10268 D36 -1.59239 0.00001 0.00000 0.00015 0.00015 -1.59224 D37 0.31557 0.00000 0.00000 0.00000 0.00000 0.31556 D38 2.87065 0.00000 0.00000 0.00039 0.00039 2.87103 D39 1.19460 0.00000 0.00000 0.00027 0.00027 1.19487 D40 3.10256 -0.00001 0.00000 0.00012 0.00012 3.10268 D41 -0.62554 -0.00001 0.00000 0.00051 0.00051 -0.62503 D42 -2.30021 0.00000 0.00000 0.00065 0.00065 -2.29956 D43 1.39965 0.00001 0.00000 0.00035 0.00035 1.40001 Item Value Threshold Converged? Maximum Force 0.000080 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.001379 0.001800 YES RMS Displacement 0.000474 0.001200 YES Predicted change in Energy=-1.610279D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3893 -DE/DX = 0.0 ! ! R3 R(1,5) 1.3893 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0742 -DE/DX = 0.0 ! ! R5 R(3,7) 1.076 -DE/DX = 0.0 ! ! R6 R(3,13) 2.0196 -DE/DX = 0.0 ! ! R7 R(3,14) 2.4564 -DE/DX = 0.0 ! ! R8 R(5,6) 1.076 -DE/DX = 0.0 ! ! R9 R(5,8) 1.0742 -DE/DX = 0.0 ! ! R10 R(5,11) 2.02 -DE/DX = 0.0001 ! ! R11 R(6,11) 2.4568 -DE/DX = 0.0 ! ! R12 R(7,14) 2.6309 -DE/DX = 0.0 ! ! R13 R(9,10) 1.0759 -DE/DX = 0.0 ! ! R14 R(9,11) 1.3893 -DE/DX = 0.0 ! ! R15 R(9,13) 1.3893 -DE/DX = 0.0 ! ! R16 R(11,12) 1.0742 -DE/DX = 0.0 ! ! R17 R(11,15) 1.076 -DE/DX = 0.0 ! ! R18 R(13,14) 1.076 -DE/DX = 0.0 ! ! R19 R(13,16) 1.0743 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1914 -DE/DX = 0.0 ! ! A2 A(2,1,5) 118.1899 -DE/DX = 0.0 ! ! A3 A(3,1,5) 120.4987 -DE/DX = 0.0 ! ! A4 A(1,3,4) 118.8762 -DE/DX = 0.0 ! ! A5 A(1,3,7) 119.0006 -DE/DX = 0.0 ! ! A6 A(1,3,13) 101.8522 -DE/DX = 0.0 ! ! A7 A(1,3,14) 127.3367 -DE/DX = 0.0 ! ! A8 A(4,3,7) 113.8198 -DE/DX = 0.0 ! ! A9 A(4,3,13) 96.4619 -DE/DX = 0.0 ! ! A10 A(4,3,14) 82.2633 -DE/DX = 0.0 ! ! A11 A(7,3,13) 100.5522 -DE/DX = 0.0 ! ! A12 A(1,5,6) 119.0101 -DE/DX = 0.0 ! ! A13 A(1,5,8) 118.883 -DE/DX = 0.0 ! ! A14 A(1,5,11) 101.8388 -DE/DX = 0.0 ! ! A15 A(6,5,8) 113.8076 -DE/DX = 0.0 ! ! A16 A(8,5,11) 96.441 -DE/DX = 0.0 ! ! A17 A(10,9,11) 118.1864 -DE/DX = 0.0 ! ! A18 A(10,9,13) 118.1905 -DE/DX = 0.0 ! ! A19 A(11,9,13) 120.505 -DE/DX = 0.0 ! ! A20 A(5,11,9) 101.8364 -DE/DX = 0.0 ! ! A21 A(5,11,12) 96.4432 -DE/DX = 0.0 ! ! A22 A(5,11,15) 100.5629 -DE/DX = 0.0 ! ! A23 A(6,11,9) 127.3162 -DE/DX = 0.0 ! ! A24 A(6,11,12) 82.2691 -DE/DX = 0.0 ! ! A25 A(6,11,15) 87.0628 -DE/DX = 0.0 ! ! A26 A(9,11,12) 118.8907 -DE/DX = 0.0 ! ! A27 A(9,11,15) 119.0024 -DE/DX = 0.0 ! ! A28 A(12,11,15) 113.8169 -DE/DX = 0.0 ! ! A29 A(3,13,9) 101.8653 -DE/DX = 0.0 ! ! A30 A(3,13,16) 96.4411 -DE/DX = 0.0 ! ! A31 A(9,13,14) 119.007 -DE/DX = 0.0 ! ! A32 A(9,13,16) 118.8757 -DE/DX = 0.0 ! ! A33 A(14,13,16) 113.8076 -DE/DX = 0.0 ! ! A34 A(7,14,13) 68.8068 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 164.4792 -DE/DX = 0.0 ! ! D2 D(2,1,3,7) 18.0683 -DE/DX = 0.0 ! ! D3 D(2,1,3,13) -91.2173 -DE/DX = 0.0 ! ! D4 D(2,1,3,14) -92.3814 -DE/DX = 0.0 ! ! D5 D(5,1,3,4) -35.8432 -DE/DX = 0.0 ! ! D6 D(5,1,3,7) 177.7459 -DE/DX = 0.0 ! ! D7 D(5,1,3,13) 68.4603 -DE/DX = 0.0 ! ! D8 D(5,1,3,14) 67.2962 -DE/DX = 0.0 ! ! D9 D(2,1,5,6) -18.1237 -DE/DX = 0.0 ! ! D10 D(2,1,5,8) -164.5382 -DE/DX = 0.0 ! ! D11 D(2,1,5,11) 91.1893 -DE/DX = 0.0 ! ! D12 D(3,1,5,6) -177.8016 -DE/DX = 0.0 ! ! D13 D(3,1,5,8) 35.7838 -DE/DX = 0.0 ! ! D14 D(3,1,5,11) -68.4887 -DE/DX = 0.0 ! ! D15 D(1,3,13,9) -54.9444 -DE/DX = 0.0 ! ! D16 D(1,3,13,16) 66.4085 -DE/DX = 0.0 ! ! D17 D(4,3,13,9) 66.4122 -DE/DX = 0.0 ! ! D18 D(4,3,13,16) -172.2349 -DE/DX = 0.0 ! ! D19 D(7,3,13,9) -177.8322 -DE/DX = 0.0 ! ! D20 D(7,3,13,16) -56.4792 -DE/DX = 0.0 ! ! D21 D(1,5,11,9) 55.0082 -DE/DX = 0.0 ! ! D22 D(1,5,11,12) -66.3538 -DE/DX = 0.0 ! ! D23 D(1,5,11,15) 177.8962 -DE/DX = 0.0 ! ! D24 D(8,5,11,9) -66.3455 -DE/DX = 0.0 ! ! D25 D(8,5,11,12) 172.2926 -DE/DX = 0.0 ! ! D26 D(8,5,11,15) 56.5425 -DE/DX = 0.0 ! ! D27 D(13,7,14,3) -47.176 -DE/DX = 0.0 ! ! D28 D(10,9,11,5) 91.218 -DE/DX = 0.0 ! ! D29 D(10,9,11,6) 92.3485 -DE/DX = 0.0 ! ! D30 D(10,9,11,12) -164.5055 -DE/DX = 0.0 ! ! D31 D(10,9,11,15) -18.071 -DE/DX = 0.0 ! ! D32 D(13,9,11,5) -68.4659 -DE/DX = 0.0 ! ! D33 D(13,9,11,6) -67.3354 -DE/DX = 0.0 ! ! D34 D(13,9,11,12) 35.8106 -DE/DX = 0.0 ! ! D35 D(13,9,11,15) -177.7549 -DE/DX = 0.0 ! ! D36 D(10,9,13,3) -91.2373 -DE/DX = 0.0 ! ! D37 D(10,9,13,14) 18.0806 -DE/DX = 0.0 ! ! D38 D(10,9,13,16) 164.4761 -DE/DX = 0.0 ! ! D39 D(11,9,13,3) 68.4457 -DE/DX = 0.0 ! ! D40 D(11,9,13,14) 177.7637 -DE/DX = 0.0 ! ! D41 D(11,9,13,16) -35.8408 -DE/DX = 0.0 ! ! D42 D(9,13,14,7) -131.7925 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 12 17:44:02 2015.