Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7152. 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 20-Mar-2014 ****************************************** %chk=\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 2\chair TS\hess ian\ChairTS_OPT_3-21G_guess1.chk Default route: MaxDisk=10GB ---------------------------------------------------------------- # irc=(forward,maxpoints=50,calcall) rhf/3-21g geom=connectivity ---------------------------------------------------------------- 1/10=4,18=10,22=1,38=1,42=50,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=5,11=1,16=1,25=1,30=1,71=2,116=1,140=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=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,18=10,22=1,42=50,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=5,11=1,16=1,25=1,30=1,71=2,116=1,140=1/1,2,3; 4/5=5,16=3,69=1/1; 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; 7/10=1,25=1/1,2,3,16; 1/10=4,18=10,22=1,42=50,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H 1.80362 0.00013 1.27991 C 0.97732 -1.20613 -0.25675 H 1.30116 -2.12557 0.19878 H 0.82331 -1.27816 -1.31745 C 0.97708 1.20632 -0.2568 H 0.82305 1.27821 -1.31752 H 1.30036 2.12604 0.1986 C 1.41228 0.00009 0.27775 H -1.80409 -0.00016 -1.27982 C -0.97724 1.20611 0.25681 H -1.30088 2.12571 -0.19854 H -0.82284 1.27793 1.31748 C -0.97709 -1.20627 0.25677 H -0.82252 -1.27813 1.31739 H -1.3007 -2.12581 -0.19871 C -1.41243 -0.00015 -0.2778 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Rxn path following direction = Forward Maximum points per path = 50 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.803624 0.000126 1.279907 2 6 0 0.977318 -1.206132 -0.256753 3 1 0 1.301161 -2.125571 0.198778 4 1 0 0.823314 -1.278164 -1.317450 5 6 0 0.977078 1.206323 -0.256796 6 1 0 0.823050 1.278214 -1.317525 7 1 0 1.300361 2.126038 0.198599 8 6 0 1.412284 0.000095 0.277753 9 1 0 -1.804090 -0.000159 -1.279819 10 6 0 -0.977238 1.206106 0.256809 11 1 0 -1.300885 2.125713 -0.198537 12 1 0 -0.822842 1.277931 1.317480 13 6 0 -0.977094 -1.206274 0.256769 14 1 0 -0.822518 -1.278130 1.317387 15 1 0 -1.300698 -2.125807 -0.198713 16 6 0 -1.412428 -0.000150 -0.277800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 2.121123 0.000000 3 H 2.437190 1.075989 0.000000 4 H 3.056354 1.074237 1.801496 0.000000 5 C 2.121213 2.412455 3.378476 2.705791 0.000000 6 H 3.056417 2.705737 3.756797 2.556378 1.074262 7 H 2.437623 3.378618 4.251610 3.756936 1.075999 8 C 1.075853 1.389200 2.130033 2.127323 1.389293 9 H 4.423550 3.199573 4.043045 2.921979 3.199542 10 C 3.199111 3.146891 4.036650 3.448460 2.020678 11 H 4.042510 4.036680 5.000192 4.165400 2.457190 12 H 2.921048 3.448094 4.164939 4.023221 2.392318 13 C 3.199156 2.020750 2.457421 2.392656 3.146929 14 H 2.920952 2.392177 2.545478 3.106627 3.448058 15 H 4.042613 2.457342 2.632047 2.545879 4.036673 16 C 3.573436 2.676887 3.479671 2.777181 2.676893 6 7 8 9 10 6 H 0.000000 7 H 1.801461 0.000000 8 C 2.127369 2.130359 0.000000 9 H 2.921904 4.042778 3.573667 0.000000 10 C 2.392647 2.457055 2.676699 2.121317 0.000000 11 H 2.545876 2.631387 3.479424 2.437563 1.075994 12 H 3.106801 2.545422 2.776633 3.056521 1.074253 13 C 3.448420 4.036644 2.676732 2.121258 2.412380 14 H 4.023126 4.164933 2.776516 3.056496 2.705585 15 H 4.165262 5.000156 3.479476 2.437329 3.378427 16 C 2.777157 3.479492 2.878826 1.075844 1.389335 11 12 13 14 15 11 H 0.000000 12 H 1.801546 0.000000 13 C 3.378503 2.705582 0.000000 14 H 3.756728 2.556061 1.074229 0.000000 15 H 4.251519 3.756677 1.075976 1.801603 0.000000 16 C 2.130262 2.127445 1.389250 2.127404 2.130060 16 16 C 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5903282 4.0335761 2.4715806 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7551651344 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 off. 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 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724523. 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) = -231.619322391 A.U. after 11 cycles NFock= 11 Conv=0.32D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 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=4700965. 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= 4.82D-02 1.03D-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= 1.07D-03 1.03D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.04D-05 8.00D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.68D-08 5.09D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.68D-10 6.57D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.66D-12 3.81D-07. 31 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.89D-15 1.71D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 301 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. ********************************************************************** Alpha occ. eigenvalues -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10052 -1.03224 -0.95520 -0.87203 Alpha occ. eigenvalues -- -0.76459 -0.74766 -0.65469 -0.63083 -0.60684 Alpha occ. eigenvalues -- -0.57224 -0.52888 -0.50791 -0.50751 -0.50300 Alpha occ. eigenvalues -- -0.47903 -0.33704 -0.28108 Alpha virt. eigenvalues -- 0.14420 0.20669 0.28002 0.28799 0.30969 Alpha virt. eigenvalues -- 0.32783 0.33097 0.34103 0.37755 0.38022 Alpha virt. eigenvalues -- 0.38456 0.38822 0.41869 0.53031 0.53981 Alpha virt. eigenvalues -- 0.57313 0.57358 0.88001 0.88841 0.89370 Alpha virt. eigenvalues -- 0.93603 0.97940 0.98264 1.06957 1.07133 Alpha virt. eigenvalues -- 1.07490 1.09161 1.12132 1.14688 1.20025 Alpha virt. eigenvalues -- 1.26119 1.28952 1.29576 1.31546 1.33179 Alpha virt. eigenvalues -- 1.34293 1.38373 1.40633 1.41954 1.43378 Alpha virt. eigenvalues -- 1.45978 1.48856 1.61263 1.62762 1.67679 Alpha virt. eigenvalues -- 1.77713 1.95821 2.00071 2.28237 2.30801 Alpha virt. eigenvalues -- 2.75402 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.468760 -0.042393 -0.002380 0.002275 -0.042382 0.002274 2 C -0.042393 5.373061 0.387654 0.397082 -0.112809 0.000555 3 H -0.002380 0.387654 0.471766 -0.024076 0.003385 -0.000042 4 H 0.002275 0.397082 -0.024076 0.474367 0.000554 0.001854 5 C -0.042382 -0.112809 0.003385 0.000554 5.373022 0.397070 6 H 0.002274 0.000555 -0.000042 0.001854 0.397070 0.474396 7 H -0.002376 0.003382 -0.000062 -0.000042 0.387636 -0.024082 8 C 0.407688 0.438508 -0.044505 -0.049723 0.438452 -0.049727 9 H 0.000004 0.000216 -0.000016 0.000397 0.000217 0.000397 10 C 0.000217 -0.018448 0.000187 0.000460 0.093360 -0.020970 11 H -0.000016 0.000187 0.000000 -0.000011 -0.010548 -0.000562 12 H 0.000399 0.000461 -0.000011 -0.000005 -0.020996 0.000958 13 C 0.000217 0.093253 -0.010539 -0.020970 -0.018447 0.000460 14 H 0.000399 -0.021002 -0.000563 0.000958 0.000461 -0.000005 15 H -0.000016 -0.010536 -0.000292 -0.000562 0.000187 -0.000011 16 C 0.000011 -0.055779 0.001082 -0.006377 -0.055781 -0.006375 7 8 9 10 11 12 1 H -0.002376 0.407688 0.000004 0.000217 -0.000016 0.000399 2 C 0.003382 0.438508 0.000216 -0.018448 0.000187 0.000461 3 H -0.000062 -0.044505 -0.000016 0.000187 0.000000 -0.000011 4 H -0.000042 -0.049723 0.000397 0.000460 -0.000011 -0.000005 5 C 0.387636 0.438452 0.000217 0.093360 -0.010548 -0.020996 6 H -0.024082 -0.049727 0.000397 -0.020970 -0.000562 0.000958 7 H 0.471743 -0.044460 -0.000016 -0.010556 -0.000292 -0.000563 8 C -0.044460 5.303723 0.000010 -0.055812 0.001083 -0.006385 9 H -0.000016 0.000010 0.468689 -0.042362 -0.002375 0.002272 10 C -0.010556 -0.055812 -0.042362 5.373025 0.387638 0.397081 11 H -0.000292 0.001083 -0.002375 0.387638 0.471743 -0.024071 12 H -0.000563 -0.006385 0.002272 0.397081 -0.024071 0.474375 13 C 0.000187 -0.055808 -0.042368 -0.112833 0.003384 0.000556 14 H -0.000011 -0.006388 0.002272 0.000557 -0.000042 0.001853 15 H 0.000000 0.001082 -0.002377 0.003386 -0.000062 -0.000042 16 C 0.001083 -0.052690 0.407692 0.438441 -0.044475 -0.049715 13 14 15 16 1 H 0.000217 0.000399 -0.000016 0.000011 2 C 0.093253 -0.021002 -0.010536 -0.055779 3 H -0.010539 -0.000563 -0.000292 0.001082 4 H -0.020970 0.000958 -0.000562 -0.006377 5 C -0.018447 0.000461 0.000187 -0.055781 6 H 0.000460 -0.000005 -0.000011 -0.006375 7 H 0.000187 -0.000011 0.000000 0.001083 8 C -0.055808 -0.006388 0.001082 -0.052690 9 H -0.042368 0.002272 -0.002377 0.407692 10 C -0.112833 0.000557 0.003386 0.438441 11 H 0.003384 -0.000042 -0.000062 -0.044475 12 H 0.000556 0.001853 -0.000042 -0.049715 13 C 5.373033 0.397095 0.387652 0.438504 14 H 0.397095 0.474336 -0.024060 -0.049713 15 H 0.387652 -0.024060 0.471733 -0.044503 16 C 0.438504 -0.049713 -0.044503 5.303685 Mulliken charges: 1 1 H 0.207320 2 C -0.433391 3 H 0.218411 4 H 0.223818 5 C -0.433381 6 H 0.223809 7 H 0.218428 8 C -0.225048 9 H 0.207346 10 C -0.433370 11 H 0.218419 12 H 0.223833 13 C -0.433376 14 H 0.223853 15 H 0.218421 16 C -0.225092 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 C 0.008838 5 C 0.008856 8 C -0.017728 10 C 0.008882 13 C 0.008898 16 C -0.017746 APT charges: 1 1 H 0.467330 2 C -0.980321 3 H 0.531912 4 H 0.401549 5 C -0.980184 6 H 0.401521 7 H 0.531907 8 C -0.373693 9 H 0.467468 10 C -0.980131 11 H 0.531901 12 H 0.401439 13 C -0.980147 14 H 0.401405 15 H 0.531892 16 C -0.373848 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C -0.046860 5 C -0.046756 8 C 0.093637 10 C -0.046791 13 C -0.046850 16 C 0.093620 Electronic spatial extent (au): = 569.9038 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 0.0002 Z= 0.0000 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3777 YY= -35.6408 ZZ= -36.8750 XY= -0.0011 XZ= 2.0247 YZ= 0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4132 YY= 3.3237 ZZ= 2.0895 XY= -0.0011 XZ= 2.0247 YZ= 0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0020 YYY= 0.0038 ZZZ= -0.0001 XYY= 0.0012 XXY= -0.0019 XXZ= -0.0046 XZZ= 0.0012 YZZ= -0.0009 YYZ= -0.0005 XYZ= -0.0009 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6656 YYYY= -308.2288 ZZZZ= -86.5033 XXXY= -0.0082 XXXZ= 13.2286 YYYX= -0.0019 YYYZ= 0.0021 ZZZX= 2.6547 ZZZY= 0.0004 XXYY= -111.4860 XXZZ= -73.4658 YYZZ= -68.8262 XXYZ= 0.0006 YYXZ= 4.0262 ZZXY= -0.0008 N-N= 2.317551651344D+02 E-N=-1.001850913154D+03 KE= 2.312263702186D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 63.853 -0.001 69.202 7.393 0.000 45.882 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000011418 0.000002445 -0.000001153 2 6 0.000011937 -0.000000968 -0.000004284 3 1 -0.000014300 -0.000007439 -0.000000505 4 1 -0.000010776 0.000007966 0.000000708 5 6 -0.000065859 -0.000024714 0.000003433 6 1 -0.000004135 -0.000011075 0.000014254 7 1 0.000026026 -0.000025485 0.000008822 8 6 0.000052320 0.000063904 0.000009058 9 1 -0.000007104 -0.000000677 0.000003307 10 6 0.000045090 -0.000043711 -0.000066129 11 1 -0.000011469 -0.000005787 0.000007731 12 1 -0.000023922 -0.000007030 -0.000012311 13 6 0.000017001 0.000026056 -0.000063293 14 1 -0.000033702 0.000000414 0.000001219 15 1 0.000002739 -0.000019929 0.000017503 16 6 0.000004736 0.000046029 0.000081640 ------------------------------------------------------------------- Cartesian Forces: Max 0.000081640 RMS 0.000028634 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.3145 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.803639 -0.002758 1.279906 2 6 0 1.000103 -1.202643 -0.259970 3 1 0 1.301070 -2.126687 0.200952 4 1 0 0.812792 -1.275772 -1.314651 5 6 0 0.954304 1.209811 -0.253574 6 1 0 0.833570 1.280614 -1.320317 7 1 0 1.300481 2.124929 0.196427 8 6 0 1.412292 -0.006849 0.277756 9 1 0 -1.804092 -0.003041 -1.279816 10 6 0 -0.954453 1.209599 0.253588 11 1 0 -1.300987 2.124604 -0.196359 12 1 0 -0.833360 1.280327 1.320287 13 6 0 -0.999869 -1.202787 0.259991 14 1 0 -0.811978 -1.275734 1.314574 15 1 0 -1.300593 -2.126918 -0.200890 16 6 0 -1.412423 -0.007094 -0.277800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 2.111069 0.000000 3 H 2.434706 1.075587 0.000000 4 H 3.055171 1.073678 1.805415 0.000000 5 C 2.131491 2.412897 3.385123 2.706295 0.000000 6 H 3.057652 2.705297 3.760654 2.556477 1.075886 7 H 2.440112 3.372130 4.251619 3.753128 1.076931 8 C 1.075860 1.374399 2.124143 2.122575 1.404395 9 H 4.423562 3.215997 4.042842 2.910179 3.183226 10 C 3.182799 3.146895 4.027526 3.429227 1.974985 11 H 4.042738 4.045940 5.000203 4.157066 2.434431 12 H 2.932866 3.467555 4.173301 4.023227 2.382803 13 C 3.215580 2.066458 2.480200 2.402199 3.146930 14 H 2.909145 2.401702 2.535596 3.090745 3.428816 15 H 4.042409 2.480116 2.632513 2.536003 4.027542 16 C 3.573447 2.692571 3.476337 2.763365 2.661361 6 7 8 9 10 6 H 0.000000 7 H 1.797606 0.000000 8 C 2.132209 2.136257 0.000000 9 H 2.933712 4.043009 3.573677 0.000000 10 C 2.383117 2.434302 2.661168 2.131598 0.000000 11 H 2.555765 2.630953 3.482780 2.440054 1.076927 12 H 3.122730 2.555326 2.790456 3.057758 1.075877 13 C 3.467874 4.045905 2.692415 2.111201 2.412822 14 H 4.023108 4.156591 2.762687 3.055307 2.706081 15 H 4.173613 5.000165 3.476138 2.434840 3.385072 16 C 2.790971 3.482853 2.878829 1.075851 1.404441 11 12 13 14 15 11 H 0.000000 12 H 1.797691 0.000000 13 C 3.372011 2.705145 0.000000 14 H 3.752912 2.556157 1.073672 0.000000 15 H 4.251524 3.760532 1.075576 1.805516 0.000000 16 C 2.136162 2.132288 1.374446 2.122649 2.124164 16 16 C 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5902274 4.0327358 2.4712457 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7538679976 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 off. 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: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 2\chair TS\hessian\ChairTS_OPT_3-21G_guess1.chk" B after Tr= 0.000011 -0.000009 0.000002 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724551. 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) = -231.620551132 A.U. after 10 cycles NFock= 10 Conv=0.78D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 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=4701003. 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= 4.74D-02 1.00D-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= 9.90D-04 1.05D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.23D-06 7.76D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.97D-08 5.12D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.11D-10 6.22D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.29D-12 3.75D-07. 33 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.41D-15 1.47D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000061606 -0.000131211 -0.000016040 2 6 0.012563553 0.001225427 -0.002197169 3 1 0.000044713 0.000082516 0.000010079 4 1 -0.000502686 0.000167633 0.000497504 5 6 -0.012748984 0.002314467 0.001549075 6 1 0.000394177 0.000056209 0.000266817 7 1 0.000022451 -0.000219061 -0.000157345 8 6 0.000112728 -0.003492204 0.000361781 9 1 -0.000057236 -0.000134230 0.000018187 10 6 0.012727788 0.002298338 -0.001611661 11 1 -0.000007591 -0.000199281 0.000174067 12 1 -0.000422737 0.000060067 -0.000264624 13 6 -0.012534423 0.001250994 0.002130530 14 1 0.000458269 0.000160241 -0.000496622 15 1 -0.000056243 0.000070303 0.000006641 16 6 -0.000055386 -0.003510208 -0.000271220 ------------------------------------------------------------------- Cartesian Forces: Max 0.012748984 RMS 0.003802386 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 1 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006119 at pt 1 Maximum DWI gradient std dev = 0.024338614 at pt 21 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31442 NET REACTION COORDINATE UP TO THIS POINT = 0.31442 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.805518 -0.005367 1.279585 2 6 0 1.022855 -1.199946 -0.263311 3 1 0 1.303360 -2.127643 0.201966 4 1 0 0.801332 -1.272977 -1.310476 5 6 0 0.931296 1.213634 -0.250175 6 1 0 0.841394 1.282509 -1.321243 7 1 0 1.301176 2.123412 0.193845 8 6 0 1.412356 -0.013335 0.278205 9 1 0 -1.805797 -0.005684 -1.279494 10 6 0 -0.931474 1.213442 0.250160 11 1 0 -1.301557 2.123190 -0.193747 12 1 0 -0.841480 1.282266 1.321231 13 6 0 -1.022609 -1.200105 0.263301 14 1 0 -0.800945 -1.273027 1.310431 15 1 0 -1.302990 -2.127889 -0.201875 16 6 0 -1.412425 -0.013588 -0.278198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 2.102405 0.000000 3 H 2.432587 1.075075 0.000000 4 H 3.053464 1.072828 1.808305 0.000000 5 C 2.142520 2.415352 3.392196 2.706356 0.000000 6 H 3.058180 2.704576 3.763338 2.555823 1.077039 7 H 2.442312 3.366179 4.251063 3.748104 1.077804 8 C 1.075826 1.361248 2.118487 2.117535 1.419879 9 H 4.426113 3.234217 4.045279 2.898985 3.168266 10 C 3.168018 3.147618 4.019907 3.408883 1.928794 11 H 4.044178 4.055979 5.001175 4.147671 2.411661 12 H 2.943863 3.485383 4.180977 4.019201 2.369970 13 C 3.233966 2.112166 2.504839 2.410155 3.147624 14 H 2.898545 2.410032 2.527283 3.071880 3.408758 15 H 4.045075 2.504877 2.637450 2.527457 4.019967 16 C 3.575180 2.708922 3.474949 2.748160 2.645730 6 7 8 9 10 6 H 0.000000 7 H 1.792766 0.000000 8 C 2.136222 2.141300 0.000000 9 H 2.944283 4.044386 3.575331 0.000000 10 C 2.370051 2.411627 2.645621 2.142556 0.000000 11 H 2.563246 2.631435 3.486087 2.442377 1.077801 12 H 3.132847 2.563103 2.801118 3.058184 1.077046 13 C 3.485493 4.055930 2.708819 2.102436 2.415303 14 H 4.019173 4.147466 2.747912 3.053456 2.706242 15 H 4.181169 5.001183 3.474898 2.432659 3.392175 16 C 2.801341 3.486147 2.879058 1.075824 1.419887 11 12 13 14 15 11 H 0.000000 12 H 1.792758 0.000000 13 C 3.366154 2.704476 0.000000 14 H 3.747993 2.555638 1.072816 0.000000 15 H 4.251086 3.763243 1.075074 1.808287 0.000000 16 C 2.141318 2.136209 1.361250 2.117507 2.118507 16 16 C 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5881709 4.0304504 2.4694736 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7411582996 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 off. 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: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 2\chair TS\hessian\ChairTS_OPT_3-21G_guess1.chk" B after Tr= -0.000011 -0.000016 0.000002 Rot= 1.000000 0.000000 -0.000047 0.000001 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724521. 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) = -231.623975341 A.U. after 10 cycles NFock= 10 Conv=0.72D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 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=4700961. 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= 4.59D-02 9.43D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 8.76D-04 1.04D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.70D-06 7.09D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.10D-08 4.86D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.44D-10 5.63D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.88D-12 3.55D-07. 33 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.90D-15 1.42D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000169859 -0.000213208 -0.000036734 2 6 0.022684590 0.001877120 -0.003934299 3 1 0.000349743 0.000019932 -0.000005687 4 1 -0.000831292 0.000257505 0.000677482 5 6 -0.022925270 0.003810030 0.003362556 6 1 0.000527925 0.000133273 0.000223641 7 1 -0.000089161 -0.000256323 -0.000250959 8 6 0.000036118 -0.005630190 0.000696374 9 1 -0.000165049 -0.000213558 0.000035314 10 6 0.022917189 0.003819893 -0.003355640 11 1 0.000089004 -0.000254583 0.000247847 12 1 -0.000531468 0.000134970 -0.000227952 13 6 -0.022690151 0.001867225 0.003928324 14 1 0.000829250 0.000254737 -0.000668663 15 1 -0.000350610 0.000019620 0.000003323 16 6 -0.000020676 -0.005626444 -0.000694926 ------------------------------------------------------------------- Cartesian Forces: Max 0.022925270 RMS 0.006828101 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 2 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000017085 at pt 18 Maximum DWI gradient std dev = 0.017217862 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 0.62872 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.808060 -0.007523 1.279167 2 6 0 1.045790 -1.198011 -0.266995 3 1 0 1.309197 -2.128477 0.201849 4 1 0 0.791056 -1.270360 -1.305883 5 6 0 0.908190 1.217298 -0.246511 6 1 0 0.846648 1.284162 -1.320940 7 1 0 1.300021 2.121867 0.191508 8 6 0 1.412312 -0.018915 0.278893 9 1 0 -1.808293 -0.007839 -1.279088 10 6 0 -0.908376 1.217116 0.246498 11 1 0 -1.300398 2.121646 -0.191431 12 1 0 -0.846761 1.283938 1.320927 13 6 0 -1.045548 -1.198179 0.266985 14 1 0 -0.790698 -1.270431 1.305850 15 1 0 -1.308833 -2.128721 -0.201776 16 6 0 -1.412368 -0.019165 -0.278885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 2.094978 0.000000 3 H 2.430623 1.074693 0.000000 4 H 3.051481 1.072106 1.810550 0.000000 5 C 2.153520 2.419311 3.399418 2.706368 0.000000 6 H 3.058320 2.704004 3.765494 2.555171 1.078265 7 H 2.444465 3.361018 4.250367 3.742784 1.078720 8 C 1.075776 1.350036 2.113486 2.112720 1.434716 9 H 4.429749 3.253711 4.050806 2.889860 3.153800 10 C 3.153596 3.148853 4.014053 3.389025 1.882278 11 H 4.044567 4.065763 5.002820 4.137860 2.387203 12 H 2.952573 3.501901 4.188683 4.013354 2.353966 13 C 3.253498 2.158432 2.532691 2.419139 3.148856 14 H 2.889496 2.419044 2.522820 3.053373 3.388929 15 H 4.050641 2.532731 2.648961 2.522968 4.014104 16 C 3.577543 2.726236 3.476668 2.734097 2.629615 6 7 8 9 10 6 H 0.000000 7 H 1.787400 0.000000 8 C 2.139498 2.145505 0.000000 9 H 2.952919 4.044739 3.577670 0.000000 10 C 2.354032 2.387177 2.629527 2.153551 0.000000 11 H 2.566510 2.628463 3.487405 2.444517 1.078720 12 H 3.138008 2.566395 2.808321 3.058318 1.078266 13 C 3.501989 4.065722 2.726147 2.095001 2.419274 14 H 4.013337 4.137698 2.733895 3.051482 2.706283 15 H 4.188842 5.002828 3.476629 2.430679 3.399404 16 C 2.808503 3.487454 2.879224 1.075775 1.434722 11 12 13 14 15 11 H 0.000000 12 H 1.787391 0.000000 13 C 3.361001 2.703925 0.000000 14 H 3.742703 2.555028 1.072105 0.000000 15 H 4.250388 3.765418 1.074693 1.810542 0.000000 16 C 2.145520 2.139482 1.350039 2.112706 2.113503 16 16 C 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5848490 4.0264119 2.4665937 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7189643801 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 off. 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: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 2\chair TS\hessian\ChairTS_OPT_3-21G_guess1.chk" B after Tr= 0.000000 -0.000011 -0.000001 Rot= 1.000000 0.000000 -0.000070 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724465. 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) = -231.628970619 A.U. after 11 cycles NFock= 11 Conv=0.35D-08 -V/T= 2.0016 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=4700885. 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= 4.57D-02 8.62D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 8.33D-04 1.00D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.09D-06 6.30D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.90D-08 4.40D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.84D-10 4.79D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.51D-12 3.20D-07. 29 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.63D-15 1.36D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 299 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000320198 -0.000202610 -0.000060498 2 6 0.029234900 0.001587940 -0.005325675 3 1 0.000880176 -0.000032551 -0.000125370 4 1 -0.000921231 0.000292781 0.000777799 5 6 -0.029391960 0.004484444 0.004772887 6 1 0.000352757 0.000149270 0.000301792 7 1 -0.000288565 -0.000272719 -0.000262349 8 6 -0.000076096 -0.006008633 0.001171869 9 1 -0.000316185 -0.000202578 0.000059380 10 6 0.029384237 0.004496348 -0.004771189 11 1 0.000288939 -0.000272555 0.000260536 12 1 -0.000355403 0.000150960 -0.000301735 13 6 -0.029239696 0.001578365 0.005327118 14 1 0.000918894 0.000291095 -0.000777203 15 1 -0.000880377 -0.000032248 0.000123653 16 6 0.000089413 -0.006007311 -0.001171015 ------------------------------------------------------------------- Cartesian Forces: Max 0.029391960 RMS 0.008738579 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 3 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000017514 at pt 28 Maximum DWI gradient std dev = 0.010877159 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 0.94302 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.811562 -0.008910 1.278571 2 6 0 1.068914 -1.196846 -0.271035 3 1 0 1.319592 -2.129290 0.200241 4 1 0 0.782585 -1.268053 -1.301147 5 6 0 0.885104 1.220615 -0.242531 6 1 0 0.848658 1.285474 -1.319391 7 1 0 1.296754 2.120311 0.189609 8 6 0 1.412174 -0.023387 0.279837 9 1 0 -1.811763 -0.009226 -1.278501 10 6 0 -0.885295 1.220443 0.242519 11 1 0 -1.297128 2.120091 -0.189546 12 1 0 -0.848793 1.285264 1.319380 13 6 0 -1.068675 -1.197021 0.271027 14 1 0 -0.782245 -1.268136 1.301116 15 1 0 -1.319228 -2.129532 -0.200182 16 6 0 -1.412221 -0.023636 -0.279829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 2.089018 0.000000 3 H 2.429164 1.074427 0.000000 4 H 3.049456 1.071534 1.812257 0.000000 5 C 2.164212 2.424606 3.406860 2.706408 0.000000 6 H 3.058108 2.703604 3.767184 2.554446 1.079427 7 H 2.446314 3.356730 4.249676 3.737343 1.079654 8 C 1.075728 1.341004 2.109439 2.108337 1.448521 9 H 4.434761 3.274710 4.060385 2.883712 3.139878 10 C 3.139706 3.150548 4.010489 3.370065 1.835644 11 H 4.043757 4.075152 5.005636 4.127999 2.360932 12 H 2.958723 3.516801 4.196849 4.005993 2.334554 13 C 3.274526 2.205248 2.564752 2.429802 3.150549 14 H 2.883400 2.429718 2.524129 3.036522 3.369983 15 H 4.060246 2.564790 2.669028 2.524260 4.010532 16 C 3.580726 2.744545 3.482390 2.721917 2.612901 6 7 8 9 10 6 H 0.000000 7 H 1.781804 0.000000 8 C 2.142008 2.148699 0.000000 9 H 2.959014 4.043903 3.580836 0.000000 10 C 2.334606 2.360911 2.612828 2.164239 0.000000 11 H 2.564670 2.621447 3.486421 2.446357 1.079654 12 H 3.137587 2.564577 2.811616 3.058105 1.079428 13 C 3.516870 4.075116 2.744468 2.089036 2.424576 14 H 4.005974 4.127864 2.721743 3.049456 2.706339 15 H 4.196978 5.005644 3.482359 2.429209 3.406848 16 C 2.811767 3.486463 2.879310 1.075727 1.448527 11 12 13 14 15 11 H 0.000000 12 H 1.781796 0.000000 13 C 3.356716 2.703540 0.000000 14 H 3.737280 2.554333 1.071533 0.000000 15 H 4.249694 3.767123 1.074427 1.812250 0.000000 16 C 2.148712 2.141994 1.341006 2.108325 2.109453 16 16 C 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5806551 4.0202306 2.4625801 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6860653052 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 off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.09D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 2\chair TS\hessian\ChairTS_OPT_3-21G_guess1.chk" B after Tr= 0.000000 -0.000005 -0.000001 Rot= 1.000000 0.000000 -0.000098 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724492. 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) = -231.634838607 A.U. after 11 cycles NFock= 11 Conv=0.30D-08 -V/T= 2.0016 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=4700917. 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= 4.56D-02 7.75D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 8.38D-04 9.40D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.47D-06 5.64D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.10D-08 3.95D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.78D-10 3.76D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.44D-12 2.65D-07. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.79D-15 1.29D-08. InvSVY: IOpt=1 It= 1 EMax= 2.50D-16 Solved reduced A of dimension 298 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000466985 -0.000111953 -0.000088625 2 6 0.032426132 0.000857000 -0.006260584 3 1 0.001563067 -0.000067435 -0.000310031 4 1 -0.000772793 0.000258726 0.000796385 5 6 -0.032042165 0.004335714 0.005689154 6 1 0.000000022 0.000124601 0.000400804 7 1 -0.000572957 -0.000262203 -0.000219788 8 6 -0.000257416 -0.005136454 0.001597158 9 1 -0.000463629 -0.000111882 0.000087670 10 6 0.032035345 0.004347136 -0.005687518 11 1 0.000573198 -0.000262051 0.000218247 12 1 -0.000002159 0.000126130 -0.000400742 13 6 -0.032430357 0.000847706 0.006262023 14 1 0.000771104 0.000257373 -0.000796025 15 1 -0.001563160 -0.000067342 0.000308654 16 6 0.000268784 -0.005135065 -0.001596781 ------------------------------------------------------------------- Cartesian Forces: Max 0.032430357 RMS 0.009580584 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 4 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000014770 at pt 33 Maximum DWI gradient std dev = 0.007879658 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31428 NET REACTION COORDINATE UP TO THIS POINT = 1.25730 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.816035 -0.009279 1.277744 2 6 0 1.092286 -1.196338 -0.275413 3 1 0 1.335471 -2.130030 0.196951 4 1 0 0.776504 -1.266327 -1.296512 5 6 0 0.862370 1.223446 -0.238298 6 1 0 0.847364 1.286380 -1.316817 7 1 0 1.291136 2.118869 0.188236 8 6 0 1.411907 -0.026734 0.281001 9 1 0 -1.816210 -0.009594 -1.277681 10 6 0 -0.862566 1.223282 0.238287 11 1 0 -1.291508 2.118649 -0.188185 12 1 0 -0.847515 1.286183 1.316807 13 6 0 -1.092050 -1.196520 0.275406 14 1 0 -0.776178 -1.266421 1.296481 15 1 0 -1.335108 -2.130273 -0.196902 16 6 0 -1.411946 -0.026982 -0.280993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 2.084519 0.000000 3 H 2.428300 1.074266 0.000000 4 H 3.047554 1.071101 1.813521 0.000000 5 C 2.174275 2.430966 3.414538 2.706688 0.000000 6 H 3.057581 2.703405 3.768501 2.553771 1.080457 7 H 2.447766 3.353373 4.249139 3.732140 1.080534 8 C 1.075695 1.334065 2.106362 2.104489 1.461032 9 H 4.441103 3.297309 4.074786 2.881302 3.126579 10 C 3.126432 3.152759 4.009710 3.352657 1.789563 11 H 4.041516 4.084020 5.010052 4.118631 2.333043 12 H 2.962135 3.530000 4.205950 3.997771 2.312141 13 C 3.297147 2.252715 2.602010 2.442804 3.152758 14 H 2.881028 2.442728 2.532558 3.022322 3.352585 15 H 4.074666 2.602045 2.699466 2.532677 4.009745 16 C 3.584667 2.763803 3.492785 2.712300 2.595748 6 7 8 9 10 6 H 0.000000 7 H 1.776275 0.000000 8 C 2.143828 2.151000 0.000000 9 H 2.962382 4.041641 3.584762 0.000000 10 C 2.312182 2.333026 2.595686 2.174300 0.000000 11 H 2.557588 2.609932 3.482995 2.447801 1.080534 12 H 3.131866 2.557512 2.810984 3.057577 1.080458 13 C 3.530055 4.083990 2.763735 2.084533 2.430942 14 H 3.997750 4.118516 2.712146 3.047554 2.706632 15 H 4.206056 5.010059 3.492758 2.428337 3.414530 16 C 2.811109 3.483031 2.879234 1.075694 1.461037 11 12 13 14 15 11 H 0.000000 12 H 1.776269 0.000000 13 C 3.353363 2.703354 0.000000 14 H 3.732090 2.553681 1.071100 0.000000 15 H 4.249154 3.768452 1.074266 1.813515 0.000000 16 C 2.151011 2.143817 1.334067 2.104480 2.106373 16 16 C 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5760771 4.0111817 2.4573604 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6404013537 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 off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.08D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 2\chair TS\hessian\ChairTS_OPT_3-21G_guess1.chk" B after Tr= 0.000000 0.000003 -0.000001 Rot= 1.000000 0.000000 -0.000126 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724492. 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) = -231.640991427 A.U. after 11 cycles NFock= 11 Conv=0.24D-08 -V/T= 2.0015 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=4700917. 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= 4.54D-02 6.91D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 8.43D-04 8.73D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.84D-06 5.46D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.40D-08 3.62D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.10D-10 2.74D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.61D-12 1.91D-07. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.78D-15 1.20D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 297 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000584256 0.000025625 -0.000120848 2 6 0.033095207 0.000159138 -0.006691329 3 1 0.002273738 -0.000071768 -0.000510190 4 1 -0.000470012 0.000166757 0.000741613 5 6 -0.031436530 0.003585149 0.006012893 6 1 -0.000373399 0.000075535 0.000466988 7 1 -0.000842879 -0.000224152 -0.000151351 8 6 -0.000465391 -0.003717997 0.001857008 9 1 -0.000581458 0.000025692 0.000120040 10 6 0.031430660 0.003595607 -0.006011368 11 1 0.000843043 -0.000223980 0.000150031 12 1 0.000371620 0.000076920 -0.000466929 13 6 -0.033098738 0.000150409 0.006692561 14 1 0.000468681 0.000165624 -0.000741359 15 1 -0.002273781 -0.000071878 0.000509097 16 6 0.000474981 -0.003716681 -0.001856860 ------------------------------------------------------------------- Cartesian Forces: Max 0.033098738 RMS 0.009579807 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0033115776 Current lowest Hessian eigenvalue = 0.0004416311 Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000011631 at pt 45 Maximum DWI gradient std dev = 0.006452961 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31426 NET REACTION COORDINATE UP TO THIS POINT = 1.57155 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.821464 -0.008431 1.276614 2 6 0 1.116056 -1.196293 -0.280080 3 1 0 1.357591 -2.130532 0.191888 4 1 0 0.773273 -1.265454 -1.292168 5 6 0 0.840469 1.225673 -0.233961 6 1 0 0.843132 1.286805 -1.313548 7 1 0 1.283357 2.117625 0.187361 8 6 0 1.411506 -0.029039 0.282327 9 1 0 -1.821617 -0.008746 -1.276556 10 6 0 -0.840669 1.225515 0.233951 11 1 0 -1.283728 2.117406 -0.187320 12 1 0 -0.843297 1.286619 1.313540 13 6 0 -1.115822 -1.196481 0.280073 14 1 0 -0.772956 -1.265556 1.292139 15 1 0 -1.357229 -2.130776 -0.191848 16 6 0 -1.411539 -0.029286 -0.282319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 2.081325 0.000000 3 H 2.427987 1.074195 0.000000 4 H 3.045891 1.070797 1.814445 0.000000 5 C 2.183392 2.438031 3.422407 2.707402 0.000000 6 H 3.056747 2.703391 3.769509 2.553304 1.081319 7 H 2.448702 3.350902 4.248807 3.727521 1.081314 8 C 1.075684 1.328937 2.104128 2.101214 1.472052 9 H 4.448676 3.321619 4.094590 2.883229 3.114080 10 C 3.113956 3.155654 4.012127 3.337480 1.745041 11 H 4.037884 4.092453 5.016507 4.110436 2.304252 12 H 2.963017 3.541686 4.216507 3.989497 2.287694 13 C 3.321476 2.301097 2.645373 2.458735 3.155651 14 H 2.882989 2.458665 2.549111 3.011556 3.337416 15 H 4.094486 2.645407 2.741806 2.549220 4.012156 16 C 3.589292 2.783998 3.508303 2.705791 2.578527 6 7 8 9 10 6 H 0.000000 7 H 1.771097 0.000000 8 C 2.145067 2.152582 0.000000 9 H 2.963226 4.037991 3.589375 0.000000 10 C 2.287727 2.304239 2.578476 2.183412 0.000000 11 H 2.545942 2.594285 3.477367 2.448730 1.081314 12 H 3.121800 2.545881 2.806865 3.056743 1.081320 13 C 3.541728 4.092426 2.783938 2.081336 2.438012 14 H 3.989473 4.110337 2.705655 3.045892 2.707357 15 H 4.216593 5.016513 3.508280 2.428016 3.422401 16 C 2.806969 3.477397 2.878960 1.075683 1.472057 11 12 13 14 15 11 H 0.000000 12 H 1.771092 0.000000 13 C 3.350895 2.703351 0.000000 14 H 3.727482 2.553234 1.070796 0.000000 15 H 4.248820 3.769470 1.074195 1.814441 0.000000 16 C 2.152591 2.145057 1.328939 2.101207 2.104137 16 16 C 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5717730 3.9980823 2.4507435 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.5772452089 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 off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.07D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 2\chair TS\hessian\ChairTS_OPT_3-21G_guess1.chk" B after Tr= 0.000000 0.000016 0.000000 Rot= 1.000000 0.000000 -0.000152 0.000000 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724477. 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) = -231.646999237 A.U. after 11 cycles NFock= 11 Conv=0.18D-08 -V/T= 2.0015 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=4700904. 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= 4.53D-02 6.27D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 8.47D-04 8.03D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.02D-05 4.84D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.75D-08 3.41D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.38D-10 2.86D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.72D-12 1.61D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.27D-15 1.08D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 296 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000659796 0.000173813 -0.000155027 2 6 0.032113138 -0.000247714 -0.006656063 3 1 0.002897468 -0.000032681 -0.000683479 4 1 -0.000105708 0.000041065 0.000640243 5 6 -0.028299942 0.002517265 0.005712724 6 1 -0.000644769 0.000013792 0.000472755 7 1 -0.001007659 -0.000174202 -0.000089342 8 6 -0.000605930 -0.002292581 0.001912691 9 1 -0.000657486 0.000173855 0.000154339 10 6 0.028295047 0.002526357 -0.005711299 11 1 0.001007764 -0.000174017 0.000088215 12 1 0.000643304 0.000015031 -0.000472717 13 6 -0.032116074 -0.000255698 0.006657028 14 1 0.000104642 0.000040093 -0.000640018 15 1 -0.002897479 -0.000032962 0.000682617 16 6 0.000613887 -0.002291418 -0.001912669 ------------------------------------------------------------------- Cartesian Forces: Max 0.032116074 RMS 0.008981938 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 6 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000008716 at pt 33 Maximum DWI gradient std dev = 0.005515236 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31423 NET REACTION COORDINATE UP TO THIS POINT = 1.88579 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.827833 -0.006239 1.275108 2 6 0 1.140482 -1.196483 -0.284976 3 1 0 1.386544 -2.130507 0.185069 4 1 0 0.773253 -1.265673 -1.288251 5 6 0 0.820052 1.227200 -0.229756 6 1 0 0.836722 1.286643 -1.309998 7 1 0 1.274052 2.116588 0.186822 8 6 0 1.411032 -0.030444 0.283742 9 1 0 -1.827966 -0.006554 -1.275056 10 6 0 -0.820256 1.227049 0.229747 11 1 0 -1.274422 2.116370 -0.186791 12 1 0 -0.836900 1.286468 1.309991 13 6 0 -1.140250 -1.196677 0.284971 14 1 0 -0.772946 -1.265784 1.288223 15 1 0 -1.386181 -2.130754 -0.185036 16 6 0 -1.411059 -0.030690 -0.283734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 2.079182 0.000000 3 H 2.428052 1.074192 0.000000 4 H 3.044524 1.070610 1.815141 0.000000 5 C 2.191258 2.445397 3.430333 2.708693 0.000000 6 H 3.055588 2.703490 3.770205 2.553198 1.082004 7 H 2.448966 3.349160 4.248585 3.723752 1.081972 8 C 1.075693 1.325249 2.102522 2.098503 1.481420 9 H 4.457377 3.347817 4.120221 2.889965 3.102709 10 C 3.102604 3.159579 4.018101 3.325244 1.703453 11 H 4.033188 4.100781 5.025434 4.104194 2.275806 12 H 2.961943 3.552324 4.229050 3.982069 2.262703 13 C 3.347691 2.350868 2.695683 2.478161 3.159574 14 H 2.889754 2.478097 2.574508 3.004821 3.325187 15 H 4.120130 2.695715 2.797317 2.574608 4.018124 16 C 3.594581 2.805252 3.529248 2.702861 2.561847 6 7 8 9 10 6 H 0.000000 7 H 1.766503 0.000000 8 C 2.145823 2.153579 0.000000 9 H 2.962118 4.033279 3.594653 0.000000 10 C 2.262729 2.275796 2.561805 2.191275 0.000000 11 H 2.531200 2.575715 3.470141 2.448987 1.081972 12 H 3.108914 2.531151 2.800114 3.055583 1.082005 13 C 3.552355 4.100758 2.805199 2.079190 2.445382 14 H 3.982043 4.104110 2.702740 3.044524 2.708657 15 H 4.229119 5.025439 3.529229 2.428075 3.430329 16 C 2.800198 3.470166 2.878581 1.075692 1.481425 11 12 13 14 15 11 H 0.000000 12 H 1.766499 0.000000 13 C 3.349156 2.703460 0.000000 14 H 3.723722 2.553145 1.070608 0.000000 15 H 4.248595 3.770175 1.074192 1.815137 0.000000 16 C 2.153587 2.145815 1.325250 2.098498 2.102529 16 16 C 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5684602 3.9791834 2.4423463 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.4851349334 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 off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 2\chair TS\hessian\ChairTS_OPT_3-21G_guess1.chk" B after Tr= 0.000000 0.000033 0.000000 Rot= 1.000000 0.000000 -0.000175 0.000000 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724477. 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) = -231.652573378 A.U. after 11 cycles NFock= 11 Conv=0.16D-08 -V/T= 2.0014 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=4700904. 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= 4.52D-02 5.80D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 8.52D-04 7.34D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.04D-05 3.98D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.10D-08 3.81D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.60D-10 3.25D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.77D-12 1.54D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.20D-15 1.06D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 295 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000691697 0.000302848 -0.000185629 2 6 0.030151562 -0.000326240 -0.006247847 3 1 0.003349787 0.000054020 -0.000802627 4 1 0.000250781 -0.000091367 0.000518725 5 6 -0.023386498 0.001379037 0.004847773 6 1 -0.000755330 -0.000053254 0.000416430 7 1 -0.001017446 -0.000129190 -0.000056030 8 6 -0.000563179 -0.001136482 0.001783854 9 1 -0.000689822 0.000302855 0.000185042 10 6 0.023382571 0.001386490 -0.004846472 11 1 0.001017507 -0.000129016 0.000055086 12 1 0.000754157 -0.000052178 -0.000416407 13 6 -0.030154013 -0.000333376 0.006248556 14 1 -0.000251637 -0.000092204 -0.000518510 15 1 -0.003349779 0.000053605 0.000801950 16 6 0.000569640 -0.001135548 -0.001783895 ------------------------------------------------------------------- Cartesian Forces: Max 0.030154013 RMS 0.008010379 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006370 at pt 33 Maximum DWI gradient std dev = 0.005026974 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31418 NET REACTION COORDINATE UP TO THIS POINT = 2.19997 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.835122 -0.002657 1.273188 2 6 0 1.165872 -1.196688 -0.290037 3 1 0 1.422668 -2.129565 0.176630 4 1 0 0.776790 -1.267168 -1.284856 5 6 0 0.801954 1.227959 -0.226001 6 1 0 0.829182 1.285743 -1.306633 7 1 0 1.264261 2.115688 0.186325 8 6 0 1.410658 -0.031102 0.285168 9 1 0 -1.835237 -0.002971 -1.273142 10 6 0 -0.802160 1.227813 0.225992 11 1 0 -1.264631 2.115472 -0.186303 12 1 0 -0.829370 1.285578 1.306627 13 6 0 -1.165642 -1.196888 0.290033 14 1 0 -0.776491 -1.267287 1.284829 15 1 0 -1.422305 -2.129818 -0.176603 16 6 0 -1.410680 -0.031347 -0.285160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 2.077807 0.000000 3 H 2.428230 1.074236 0.000000 4 H 3.043460 1.070522 1.815717 0.000000 5 C 2.197594 2.452641 3.438076 2.710621 0.000000 6 H 3.054074 2.703570 3.770494 2.553542 1.082519 7 H 2.448375 3.347901 4.248219 3.720984 1.082499 8 C 1.075716 1.322639 2.101303 2.096336 1.488975 9 H 4.467139 3.376109 4.151890 2.901899 3.092971 10 C 3.092884 3.165066 4.027939 3.316727 1.666577 11 H 4.028033 4.109563 5.037225 4.100789 2.249450 12 H 2.959761 3.562579 4.244028 3.976436 2.239081 13 C 3.375999 2.402590 2.753561 2.501651 3.165060 14 H 2.901714 2.501592 2.609201 3.002659 3.316677 15 H 4.151811 2.753590 2.866818 2.609293 4.027956 16 C 3.600626 2.827837 3.555789 2.704010 2.546586 6 7 8 9 10 6 H 0.000000 7 H 1.762676 0.000000 8 C 2.146165 2.154045 0.000000 9 H 2.959905 4.028108 3.600688 0.000000 10 C 2.239100 2.249442 2.546553 2.197608 0.000000 11 H 2.515480 2.556197 3.462258 2.448390 1.082499 12 H 3.095144 2.515442 2.791907 3.054068 1.082519 13 C 3.562600 4.109543 2.827791 2.077813 2.452630 14 H 3.976408 4.100719 2.703904 3.043460 2.710594 15 H 4.244080 5.037229 3.555773 2.428247 3.438073 16 C 2.791973 3.462278 2.878406 1.075715 1.488979 11 12 13 14 15 11 H 0.000000 12 H 1.762673 0.000000 13 C 3.347898 2.703549 0.000000 14 H 3.720963 2.553506 1.070521 0.000000 15 H 4.248228 3.770473 1.074236 1.815714 0.000000 16 C 2.154051 2.146159 1.322639 2.096332 2.101309 16 16 C 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5668262 3.9522448 2.4315809 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.3432242628 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 off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 2\chair TS\hessian\ChairTS_OPT_3-21G_guess1.chk" B after Tr= 0.000000 0.000050 0.000000 Rot= 1.000000 0.000000 -0.000193 0.000000 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724507. 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) = -231.657548797 A.U. after 11 cycles NFock= 11 Conv=0.17D-08 -V/T= 2.0014 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=4700946. 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= 4.51D-02 5.35D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 8.57D-04 6.66D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.06D-05 4.26D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.40D-08 4.21D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.75D-10 3.52D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.84D-12 1.68D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.13D-15 1.01D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 295 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000684696 0.000393134 -0.000205251 2 6 0.027666316 -0.000170088 -0.005577014 3 1 0.003578277 0.000179799 -0.000855446 4 1 0.000557715 -0.000206578 0.000395583 5 6 -0.017556496 0.000358465 0.003591934 6 1 -0.000710389 -0.000119968 0.000314391 7 1 -0.000876432 -0.000098636 -0.000059221 8 6 -0.000241027 -0.000336064 0.001519801 9 1 -0.000683208 0.000393102 0.000204750 10 6 0.017553497 0.000364166 -0.003590789 11 1 0.000876464 -0.000098495 0.000058455 12 1 0.000709490 -0.000119075 -0.000314376 13 6 -0.027668365 -0.000176342 0.005577508 14 1 -0.000558400 -0.000207289 -0.000395374 15 1 -0.003578260 0.000179294 0.000854915 16 6 0.000246123 -0.000335425 -0.001519864 ------------------------------------------------------------------- Cartesian Forces: Max 0.027668365 RMS 0.006881276 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 8 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004337 at pt 33 Maximum DWI gradient std dev = 0.004929023 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31408 NET REACTION COORDINATE UP TO THIS POINT = 2.51405 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.843263 0.002237 1.270892 2 6 0 1.192409 -1.196723 -0.295159 3 1 0 1.465648 -2.127290 0.166908 4 1 0 0.784199 -1.270013 -1.282073 5 6 0 0.787079 1.227921 -0.223043 6 1 0 0.821684 1.283928 -1.303921 7 1 0 1.255271 2.114813 0.185479 8 6 0 1.410707 -0.031166 0.286513 9 1 0 -1.843362 0.001922 -1.270850 10 6 0 -0.787288 1.227780 0.223036 11 1 0 -1.255640 2.114598 -0.185464 12 1 0 -0.821882 1.283772 1.303915 13 6 0 -1.192181 -1.196928 0.295154 14 1 0 -0.783908 -1.270140 1.282047 15 1 0 -1.465285 -2.127548 -0.166886 16 6 0 -1.410725 -0.031411 -0.286506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 2.076928 0.000000 3 H 2.428221 1.074301 0.000000 4 H 3.042674 1.070517 1.816272 0.000000 5 C 2.202196 2.459347 3.445281 2.713158 0.000000 6 H 3.052215 2.703454 3.770204 2.554309 1.082881 7 H 2.446801 3.346824 4.247358 3.719229 1.082900 8 C 1.075742 1.320802 2.100252 2.094688 1.494610 9 H 4.477908 3.406557 4.189301 2.919251 3.085481 10 C 3.085410 3.172687 4.041704 3.312687 1.636343 11 H 4.023213 4.119444 5.052049 4.101108 2.227176 12 H 2.957434 3.573130 4.261564 3.973493 2.218891 13 C 3.406461 2.456570 2.818878 2.529637 3.172679 14 H 2.919091 2.529584 2.653063 3.005606 3.312643 15 H 4.189234 2.818905 2.949879 2.653147 4.041716 16 C 3.607639 2.852075 3.587731 2.709794 2.533829 6 7 8 9 10 6 H 0.000000 7 H 1.759739 0.000000 8 C 2.146137 2.153972 0.000000 9 H 2.957551 4.023274 3.607692 0.000000 10 C 2.218906 2.227170 2.533803 2.202207 0.000000 11 H 2.501247 2.538163 3.454920 2.446810 1.082900 12 H 3.082551 2.501218 2.783634 3.052209 1.082881 13 C 3.573142 4.119427 2.852034 2.076932 2.459339 14 H 3.973464 4.101051 2.709700 3.042674 2.713138 15 H 4.261601 5.052051 3.587718 2.428234 3.445279 16 C 2.783685 3.454936 2.879032 1.075741 1.494613 11 12 13 14 15 11 H 0.000000 12 H 1.759736 0.000000 13 C 3.346824 2.703441 0.000000 14 H 3.719216 2.554287 1.070516 0.000000 15 H 4.247364 3.770190 1.074300 1.816269 0.000000 16 C 2.153977 2.146132 1.320803 2.094685 2.100257 16 16 C 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5674361 3.9151450 2.4178160 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.1245503545 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 off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 2\chair TS\hessian\ChairTS_OPT_3-21G_guess1.chk" B after Tr= 0.000000 0.000067 0.000000 Rot= 1.000000 0.000000 -0.000200 0.000000 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724453. 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) = -231.661879724 A.U. after 11 cycles NFock= 11 Conv=0.19D-08 -V/T= 2.0013 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=4700882. 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= 4.50D-02 4.93D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 8.63D-04 6.33D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-05 4.53D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.61D-08 4.41D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.84D-10 3.67D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.91D-12 1.82D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.24D-15 9.64D-09. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 295 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000648448 0.000436369 -0.000207724 2 6 0.024966478 0.000083010 -0.004755130 3 1 0.003565839 0.000321246 -0.000842259 4 1 0.000793136 -0.000286476 0.000281784 5 6 -0.011853542 -0.000421355 0.002231758 6 1 -0.000565947 -0.000179811 0.000195466 7 1 -0.000642815 -0.000082642 -0.000092340 8 6 0.000382110 0.000130392 0.001181408 9 1 -0.000647302 0.000436302 0.000207298 10 6 0.011851385 -0.000417315 -0.002230801 11 1 0.000642831 -0.000082545 0.000091748 12 1 0.000565295 -0.000179113 -0.000195451 13 6 -0.024968180 0.000077616 0.004755462 14 1 -0.000793680 -0.000287068 -0.000281586 15 1 -0.003565823 0.000320694 0.000841842 16 6 -0.000378233 0.000130697 -0.001181476 ------------------------------------------------------------------- Cartesian Forces: Max 0.024968180 RMS 0.005805780 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 9 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002422 at pt 33 Maximum DWI gradient std dev = 0.005027951 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31397 NET REACTION COORDINATE UP TO THIS POINT = 2.82802 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.852088 0.008183 1.268365 2 6 0 1.219951 -1.196467 -0.300171 3 1 0 1.513974 -2.123414 0.156515 4 1 0 0.795583 -1.274071 -1.279982 5 6 0 0.775979 1.227131 -0.221131 6 1 0 0.815192 1.281074 -1.302198 7 1 0 1.248173 2.113866 0.183891 8 6 0 1.411617 -0.030796 0.287682 9 1 0 -1.852174 0.007867 -1.268328 10 6 0 -0.776190 1.226994 0.221124 11 1 0 -1.248542 2.113651 -0.183883 12 1 0 -0.815397 1.280926 1.302193 13 6 0 -1.219725 -1.196678 0.300167 14 1 0 -0.795298 -1.274205 1.279958 15 1 0 -1.513610 -2.123679 -0.156499 16 6 0 -1.411631 -0.031040 -0.287674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 2.076315 0.000000 3 H 2.427804 1.074357 0.000000 4 H 3.042113 1.070580 1.816864 0.000000 5 C 2.205095 2.465195 3.451580 2.716167 0.000000 6 H 3.050115 2.702979 3.769175 2.555317 1.083122 7 H 2.444320 3.345656 4.245696 3.718317 1.083194 8 C 1.075767 1.319506 2.099222 2.093514 1.498434 9 H 4.489584 3.438851 4.231251 2.941788 3.080651 10 C 3.080594 3.182687 4.058850 3.313476 1.613945 11 H 4.019444 4.130843 5.069526 4.105673 2.210428 12 H 2.955757 3.584367 4.281130 3.973776 2.203607 13 C 3.438770 2.512455 2.890084 2.562095 3.182678 14 H 2.941651 2.562047 2.704814 3.014001 3.313437 15 H 4.231194 2.890108 3.043722 2.704889 4.058857 16 C 3.615890 2.878125 3.624155 2.720587 2.524492 6 7 8 9 10 6 H 0.000000 7 H 1.757690 0.000000 8 C 2.145797 2.153383 0.000000 9 H 2.955849 4.019493 3.615935 0.000000 10 C 2.203618 2.210424 2.524473 2.205103 0.000000 11 H 2.490545 2.523657 3.449271 2.444324 1.083194 12 H 3.072730 2.490524 2.776587 3.050108 1.083123 13 C 3.584371 4.130829 2.878089 2.076318 2.465190 14 H 3.973746 4.105626 2.720506 3.042113 2.716154 15 H 4.281155 5.069527 3.624143 2.427813 3.451579 16 C 2.776624 3.449283 2.881278 1.075766 1.498437 11 12 13 14 15 11 H 0.000000 12 H 1.757688 0.000000 13 C 3.345657 2.702973 0.000000 14 H 3.718310 2.555307 1.070579 0.000000 15 H 4.245701 3.769167 1.074357 1.816862 0.000000 16 C 2.153387 2.145793 1.319507 2.093513 2.099224 16 16 C 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5705905 3.8671771 2.4007664 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.8095971503 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 off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 2\chair TS\hessian\ChairTS_OPT_3-21G_guess1.chk" B after Tr= 0.000000 0.000080 0.000000 Rot= 1.000000 0.000000 -0.000194 0.000000 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724453. 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) = -231.665621254 A.U. after 11 cycles NFock= 11 Conv=0.18D-08 -V/T= 2.0013 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=4700882. 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= 4.49D-02 4.67D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 8.68D-04 6.24D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.09D-05 4.63D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.73D-08 4.49D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.88D-10 3.76D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.96D-12 1.94D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.37D-15 9.87D-09. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 296 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000596147 0.000437397 -0.000192027 2 6 0.022277180 0.000317999 -0.003894964 3 1 0.003344256 0.000442231 -0.000773591 4 1 0.000948216 -0.000322687 0.000184587 5 6 -0.007270612 -0.000923112 0.001072665 6 1 -0.000401171 -0.000225649 0.000091150 7 1 -0.000405885 -0.000074872 -0.000138627 8 6 0.001201669 0.000349950 0.000832522 9 1 -0.000595291 0.000437305 0.000191674 10 6 0.007269163 -0.000920442 -0.001071908 11 1 0.000405893 -0.000074815 0.000138196 12 1 0.000400727 -0.000225138 -0.000091131 13 6 -0.022278572 0.000313396 0.003895191 14 1 -0.000948644 -0.000323166 -0.000184407 15 1 -0.003344245 0.000441674 0.000773266 16 6 -0.001198831 0.000349930 -0.000832597 ------------------------------------------------------------------- Cartesian Forces: Max 0.022278572 RMS 0.004927346 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000844 at pt 32 Maximum DWI gradient std dev = 0.005252975 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31396 NET REACTION COORDINATE UP TO THIS POINT = 3.14198 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.861368 0.014813 1.265820 2 6 0 1.248096 -1.195888 -0.304884 3 1 0 1.565166 -2.117986 0.146209 4 1 0 0.810647 -1.278981 -1.278603 5 6 0 0.768367 1.225704 -0.220264 6 1 0 0.810032 1.277193 -1.301520 7 1 0 1.243269 2.112825 0.181320 8 6 0 1.413772 -0.030134 0.288599 9 1 0 -1.861441 0.014496 -1.265787 10 6 0 -0.768579 1.225571 0.220258 11 1 0 -1.243637 2.112612 -0.181318 12 1 0 -0.810243 1.277052 1.301516 13 6 0 -1.247871 -1.196105 0.304880 14 1 0 -0.810369 -1.279121 1.278581 15 1 0 -1.564801 -2.118260 -0.146197 16 6 0 -1.413784 -0.030379 -0.288592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 2.075815 0.000000 3 H 2.426953 1.074376 0.000000 4 H 3.041711 1.070699 1.817504 0.000000 5 C 2.206661 2.470103 3.456799 2.719433 0.000000 6 H 3.047975 2.702094 3.767412 2.556277 1.083284 7 H 2.441279 3.344249 4.243185 3.717914 1.083414 8 C 1.075790 1.318579 2.098171 2.092726 1.500873 9 H 4.502037 3.472403 4.275844 2.968720 3.078317 10 C 3.078271 3.194716 4.078140 3.318632 1.598832 11 H 4.016967 4.143690 5.088674 4.114246 2.199155 12 H 2.955000 3.596207 4.301579 3.977135 2.193275 13 C 3.472333 2.569370 2.964493 2.598420 3.194707 14 H 2.968603 2.598377 2.762087 3.027686 3.318598 15 H 4.275795 2.964514 3.143595 2.762153 4.078144 16 C 3.625583 2.905904 3.663509 2.736279 2.518768 6 7 8 9 10 6 H 0.000000 7 H 1.756358 0.000000 8 C 2.145248 2.152407 0.000000 9 H 2.955071 4.017005 3.625621 0.000000 10 C 2.193283 2.199152 2.518754 2.206667 0.000000 11 H 2.484016 2.513207 3.445868 2.441279 1.083413 12 H 3.066119 2.484001 2.771458 3.047968 1.083284 13 C 3.596205 4.143678 2.905873 2.075817 2.470100 14 H 3.977105 4.114208 2.736208 3.041711 2.719426 15 H 4.301593 5.088674 3.663498 2.426958 3.456799 16 C 2.771484 3.445877 2.885866 1.075789 1.500875 11 12 13 14 15 11 H 0.000000 12 H 1.756356 0.000000 13 C 3.344250 2.702093 0.000000 14 H 3.717913 2.556277 1.070698 0.000000 15 H 4.243189 3.767410 1.074376 1.817502 0.000000 16 C 2.152409 2.145245 1.318580 2.092725 2.098173 16 16 C 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5762489 3.8098804 2.3807833 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.4011065844 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 off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 2\chair TS\hessian\ChairTS_OPT_3-21G_guess1.chk" B after Tr= 0.000000 0.000091 0.000000 Rot= 1.000000 0.000000 -0.000176 0.000000 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724369. 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) = -231.668873317 A.U. after 10 cycles NFock= 10 Conv=0.96D-08 -V/T= 2.0013 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=4700776. 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= 4.47D-02 4.59D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 8.72D-04 6.29D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.09D-05 4.68D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.77D-08 4.50D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.89D-10 3.81D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.99D-12 2.05D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.43D-15 9.95D-09. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 296 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000539639 0.000412479 -0.000164320 2 6 0.019746991 0.000485710 -0.003094174 3 1 0.002992906 0.000511948 -0.000668125 4 1 0.001026963 -0.000320317 0.000109428 5 6 -0.004236817 -0.001201759 0.000270552 6 1 -0.000275560 -0.000253998 0.000018953 7 1 -0.000233984 -0.000068434 -0.000181279 8 6 0.002014951 0.000435950 0.000525357 9 1 -0.000539017 0.000412373 0.000164035 10 6 0.004235919 -0.001200080 -0.000269978 11 1 0.000233988 -0.000068402 0.000180986 12 1 0.000275277 -0.000253649 -0.000018931 13 6 -0.019748111 0.000481800 0.003094345 14 1 -0.001027297 -0.000320698 -0.000109271 15 1 -0.002992902 0.000511417 0.000667876 16 6 -0.002012948 0.000435662 -0.000525454 ------------------------------------------------------------------- Cartesian Forces: Max 0.019748111 RMS 0.004258884 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 11 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000104 at pt 78 Maximum DWI gradient std dev = 0.005701586 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31408 NET REACTION COORDINATE UP TO THIS POINT = 3.45607 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.870910 0.021849 1.263428 2 6 0 1.276475 -1.195011 -0.309166 3 1 0 1.616906 -2.111324 0.136607 4 1 0 0.828815 -1.284314 -1.277862 5 6 0 0.763292 1.223756 -0.220251 6 1 0 0.805873 1.272392 -1.301721 7 1 0 1.240029 2.111742 0.177708 8 6 0 1.417341 -0.029268 0.289240 9 1 0 -1.870973 0.021529 -1.263400 10 6 0 -0.763506 1.223625 0.220246 11 1 0 -1.240398 2.111529 -0.177710 12 1 0 -0.806088 1.272256 1.301716 13 6 0 -1.276252 -1.195234 0.309162 14 1 0 -0.828542 -1.284461 1.277842 15 1 0 -1.616541 -2.111606 -0.136598 16 6 0 -1.417349 -0.029513 -0.289233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 2.075368 0.000000 3 H 2.425834 1.074354 0.000000 4 H 3.041411 1.070863 1.818174 0.000000 5 C 2.207420 2.474206 3.461035 2.722728 0.000000 6 H 3.046006 2.700872 3.765115 2.556920 1.083400 7 H 2.438125 3.342602 4.240049 3.717658 1.083591 8 C 1.075816 1.317911 2.097160 2.092202 1.502475 9 H 4.515146 3.506702 4.321387 2.999048 3.077801 10 C 3.077766 3.208052 4.098199 3.327096 1.589072 11 H 4.015455 4.157540 5.108372 4.125982 2.191968 12 H 2.954877 3.608243 4.321688 3.982861 2.186708 13 C 3.506643 2.626546 3.039631 2.637781 3.208042 14 H 2.998949 2.637743 2.822470 3.046055 3.327066 15 H 4.321344 3.039649 3.244968 2.822527 4.098200 16 C 3.636763 2.935212 3.704319 2.756295 2.516077 6 7 8 9 10 6 H 0.000000 7 H 1.755480 0.000000 8 C 2.144614 2.151233 0.000000 9 H 2.954933 4.015485 3.636795 0.000000 10 C 2.186713 2.191966 2.516067 2.207424 0.000000 11 H 2.480882 2.505762 3.444507 2.438123 1.083591 12 H 3.062075 2.480873 2.768160 3.046000 1.083400 13 C 3.608236 4.157529 2.935185 2.075369 2.474205 14 H 3.982832 4.125952 2.756235 3.041411 2.722725 15 H 4.321694 5.108371 3.704309 2.425837 3.461036 16 C 2.768178 3.444513 2.893112 1.075816 1.502476 11 12 13 14 15 11 H 0.000000 12 H 1.755479 0.000000 13 C 3.342605 2.700875 0.000000 14 H 3.717660 2.556927 1.070862 0.000000 15 H 4.240052 3.765116 1.074354 1.818172 0.000000 16 C 2.151235 2.144613 1.317911 2.092202 2.097161 16 16 C 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5841941 3.7461162 2.3586444 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.9214089727 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 off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 2\chair TS\hessian\ChairTS_OPT_3-21G_guess1.chk" B after Tr= 0.000000 0.000101 0.000000 Rot= 1.000000 0.000000 -0.000152 0.000000 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724369. 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) = -231.671724002 A.U. after 10 cycles NFock= 10 Conv=0.89D-08 -V/T= 2.0013 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=4700776. 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= 4.45D-02 4.54D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 8.74D-04 6.44D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.09D-05 4.71D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.78D-08 4.48D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.88D-10 3.84D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.01D-12 2.14D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.45D-15 9.98D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 296 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000484097 0.000379123 -0.000133807 2 6 0.017439812 0.000593372 -0.002405348 3 1 0.002599494 0.000527147 -0.000548249 4 1 0.001044735 -0.000294006 0.000057401 5 6 -0.002509831 -0.001349387 -0.000214677 6 1 -0.000204034 -0.000267734 -0.000023660 7 1 -0.000139702 -0.000060740 -0.000212935 8 6 0.002643189 0.000473935 0.000284386 9 1 -0.000483655 0.000379014 0.000133584 10 6 0.002509333 -0.001348362 0.000215102 11 1 0.000139703 -0.000060719 0.000212751 12 1 0.000203868 -0.000267510 0.000023683 13 6 -0.017440704 0.000590049 0.002405491 14 1 -0.001044992 -0.000294306 -0.000057268 15 1 -0.002599498 0.000526662 0.000548064 16 6 -0.002641816 0.000473460 -0.000284517 ------------------------------------------------------------------- Cartesian Forces: Max 0.017440704 RMS 0.003735224 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 12 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000456 at pt 70 Maximum DWI gradient std dev = 0.006138756 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31422 NET REACTION COORDINATE UP TO THIS POINT = 3.77029 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.880573 0.029188 1.261270 2 6 0 1.304887 -1.193872 -0.312963 3 1 0 1.667766 -2.103786 0.128065 4 1 0 0.849489 -1.289749 -1.277633 5 6 0 0.759761 1.221346 -0.220893 6 1 0 0.802135 1.266755 -1.302604 7 1 0 1.237670 2.110676 0.173062 8 6 0 1.422255 -0.028224 0.289620 9 1 0 -1.880628 0.028867 -1.261245 10 6 0 -0.759975 1.221216 0.220889 11 1 0 -1.238039 2.110463 -0.173067 12 1 0 -0.802352 1.266623 1.302600 13 6 0 -1.304666 -1.194101 0.312960 14 1 0 -0.849221 -1.289901 1.277615 15 1 0 -1.667400 -2.104076 -0.128059 16 6 0 -1.422262 -0.028470 -0.289614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 2.074970 0.000000 3 H 2.424669 1.074304 0.000000 4 H 3.041177 1.071059 1.818851 0.000000 5 C 2.207775 2.477685 3.464498 2.725867 0.000000 6 H 3.044347 2.699414 3.762536 2.557065 1.083493 7 H 2.435183 3.340776 4.236590 3.717270 1.083746 8 C 1.075851 1.317429 2.096266 2.091839 1.503645 9 H 4.528765 3.541446 4.366862 3.031923 3.078310 10 C 3.078281 3.222004 4.118031 3.337797 1.582646 11 H 4.014320 4.171891 5.127794 4.139962 2.187240 12 H 2.954833 3.620019 4.340584 3.990140 2.182493 13 C 3.541394 2.683570 3.114011 2.679462 3.221993 14 H 3.031837 2.679429 2.884284 3.068372 3.337771 15 H 4.366825 3.114025 3.344986 2.884334 4.118029 16 C 3.649285 2.965814 3.745619 2.779903 2.515549 6 7 8 9 10 6 H 0.000000 7 H 1.754846 0.000000 8 C 2.143991 2.150012 0.000000 9 H 2.954876 4.014343 3.649312 0.000000 10 C 2.182496 2.187239 2.515542 2.207777 0.000000 11 H 2.479921 2.499789 3.444594 2.435179 1.083746 12 H 3.059651 2.479914 2.766159 3.044342 1.083493 13 C 3.620009 4.171882 2.965790 2.074971 2.477685 14 H 3.990112 4.139937 2.779850 3.041177 2.725866 15 H 4.340583 5.127792 3.745609 2.424670 3.464499 16 C 2.766171 3.444598 2.902894 1.075851 1.503646 11 12 13 14 15 11 H 0.000000 12 H 1.754845 0.000000 13 C 3.340779 2.699420 0.000000 14 H 3.717275 2.557076 1.071059 0.000000 15 H 4.236593 3.762540 1.074304 1.818850 0.000000 16 C 2.150013 2.143991 1.317429 2.091839 2.096267 16 16 C 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5942565 3.6786258 2.3351607 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.3978532350 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 off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 2\chair TS\hessian\ChairTS_OPT_3-21G_guess1.chk" B after Tr= 0.000000 0.000111 0.000000 Rot= 1.000000 0.000000 -0.000129 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724309. 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) = -231.674234216 A.U. after 10 cycles NFock= 10 Conv=0.82D-08 -V/T= 2.0014 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=4700692. 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= 4.43D-02 4.50D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 8.76D-04 6.55D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.09D-05 4.75D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.77D-08 4.45D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.86D-10 3.86D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.02D-12 2.22D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.45D-15 1.00D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 295 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000429137 0.000347081 -0.000106428 2 6 0.015363765 0.000662186 -0.001836847 3 1 0.002222651 0.000506242 -0.000432146 4 1 0.001020952 -0.000258238 0.000024507 5 6 -0.001602381 -0.001430028 -0.000502854 6 1 -0.000172437 -0.000273030 -0.000047809 7 1 -0.000098644 -0.000053010 -0.000235221 8 6 0.003012653 0.000500508 0.000108750 9 1 -0.000428832 0.000346977 0.000106255 10 6 0.001602159 -0.001429417 0.000503168 11 1 0.000098643 -0.000052993 0.000235116 12 1 0.000172351 -0.000272895 0.000047830 13 6 -0.015364474 0.000659354 0.001836976 14 1 -0.001021146 -0.000258475 -0.000024398 15 1 -0.002222665 0.000505812 0.000432015 16 6 -0.003011731 0.000499927 -0.000108915 ------------------------------------------------------------------- Cartesian Forces: Max 0.015364474 RMS 0.003298041 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 13 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000561 at pt 69 Maximum DWI gradient std dev = 0.006336543 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 4.08459 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.890197 0.036840 1.259372 2 6 0 1.333240 -1.192495 -0.316266 3 1 0 1.717107 -2.095636 0.120743 4 1 0 0.872191 -1.295111 -1.277796 5 6 0 0.757074 1.218494 -0.222080 6 1 0 0.798315 1.260290 -1.304060 7 1 0 1.235610 2.109655 0.167349 8 6 0 1.428307 -0.026994 0.289770 9 1 0 -1.890245 0.036517 -1.259350 10 6 0 -0.757288 1.218365 0.222076 11 1 0 -1.235979 2.109441 -0.167356 12 1 0 -0.798534 1.260160 1.304056 13 6 0 -1.333019 -1.192728 0.316264 14 1 0 -0.871927 -1.295269 1.277780 15 1 0 -1.716741 -2.095936 -0.120738 16 6 0 -1.428312 -0.027241 -0.289764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 2.074633 0.000000 3 H 2.423611 1.074242 0.000000 4 H 3.040995 1.071277 1.819514 0.000000 5 C 2.207934 2.480666 3.467369 2.728736 0.000000 6 H 3.043060 2.697783 3.759851 2.556604 1.083572 7 H 2.432603 3.338803 4.233023 3.716578 1.083891 8 C 1.075892 1.317084 2.095533 2.091566 1.504588 9 H 4.542653 3.576413 4.411771 3.066697 3.079172 10 C 3.079149 3.236103 4.137089 3.349982 1.578153 11 H 4.013004 4.186387 5.146493 4.155531 2.183813 12 H 2.954282 3.631173 4.357757 3.998337 2.179620 13 C 3.576369 2.740261 3.186964 2.722951 3.236093 14 H 3.066624 2.722922 2.946594 3.094012 3.349959 15 H 4.411738 3.186976 3.442328 2.946637 4.137085 16 C 3.662844 2.997447 3.786877 2.806424 2.516416 6 7 8 9 10 6 H 0.000000 7 H 1.754336 0.000000 8 C 2.143428 2.148810 0.000000 9 H 2.954315 4.013022 3.662867 0.000000 10 C 2.179622 2.183812 2.516411 2.207935 0.000000 11 H 2.480223 2.494149 3.445539 2.432598 1.083891 12 H 3.058137 2.480219 2.764844 3.043055 1.083573 13 C 3.631162 4.186379 2.997426 2.074633 2.480667 14 H 3.998310 4.155511 2.806378 3.040995 2.728737 15 H 4.357752 5.146490 3.786867 2.423611 3.467370 16 C 2.764851 3.445542 2.914812 1.075892 1.504589 11 12 13 14 15 11 H 0.000000 12 H 1.754335 0.000000 13 C 3.338807 2.697790 0.000000 14 H 3.716585 2.556617 1.071277 0.000000 15 H 4.233025 3.759856 1.074242 1.819514 0.000000 16 C 2.148811 2.143428 1.317084 2.091567 2.095533 16 16 C 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6063549 3.6094514 2.3109870 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8532443275 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 off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 2\chair TS\hessian\ChairTS_OPT_3-21G_guess1.chk" B after Tr= 0.000000 0.000120 0.000000 Rot= 1.000000 0.000000 -0.000108 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724281. 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) = -231.676447373 A.U. after 10 cycles NFock= 10 Conv=0.77D-08 -V/T= 2.0014 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=4700654. 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= 4.41D-02 4.48D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 8.77D-04 6.63D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-05 4.79D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.75D-08 4.41D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.85D-10 3.87D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.02D-12 2.28D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.44D-15 1.00D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 295 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000373053 0.000318568 -0.000083591 2 6 0.013507040 0.000705000 -0.001376432 3 1 0.001887774 0.000468779 -0.000329306 4 1 0.000972748 -0.000222038 0.000004836 5 6 -0.001127649 -0.001468211 -0.000691339 6 1 -0.000162605 -0.000274856 -0.000062429 7 1 -0.000083118 -0.000046887 -0.000252485 8 6 0.003138463 0.000521276 -0.000014109 9 1 -0.000372847 0.000318474 0.000083460 10 6 0.001127609 -0.001467858 0.000691574 11 1 0.000083116 -0.000046873 0.000252433 12 1 0.000162571 -0.000274779 0.000062448 13 6 -0.013507611 0.000702576 0.001376550 14 1 -0.000972891 -0.000222229 -0.000004749 15 1 -0.001887799 0.000468406 0.000329219 16 6 -0.003137855 0.000520652 0.000013920 ------------------------------------------------------------------- Cartesian Forces: Max 0.013507611 RMS 0.002916733 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 14 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000571 at pt 69 Maximum DWI gradient std dev = 0.006345275 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 4.39892 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.899567 0.044839 1.257747 2 6 0 1.361486 -1.190891 -0.319088 3 1 0 1.764743 -2.087031 0.114702 4 1 0 0.896592 -1.300334 -1.278265 5 6 0 0.754824 1.215210 -0.223788 6 1 0 0.794068 1.252935 -1.306065 7 1 0 1.233561 2.108677 0.160463 8 6 0 1.435228 -0.025567 0.289721 9 1 0 -1.899611 0.044513 -1.257728 10 6 0 -0.755038 1.215082 0.223785 11 1 0 -1.233929 2.108464 -0.160470 12 1 0 -0.794287 1.252807 1.306062 13 6 0 -1.361267 -1.191130 0.319085 14 1 0 -0.896331 -1.300496 1.278251 15 1 0 -1.764377 -2.087339 -0.114699 16 6 0 -1.435232 -0.025815 -0.289715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 2.074360 0.000000 3 H 2.422726 1.074177 0.000000 4 H 3.040856 1.071506 1.820147 0.000000 5 C 2.207975 2.483233 3.469771 2.731297 0.000000 6 H 3.042163 2.695992 3.757148 2.555477 1.083645 7 H 2.430437 3.336687 4.229446 3.715486 1.084030 8 C 1.075939 1.316840 2.094958 2.091348 1.505380 9 H 4.556465 3.611375 4.455844 3.102868 3.079868 10 C 3.079850 3.250091 4.155135 3.363235 1.574804 11 H 4.011071 4.200843 5.164294 4.172348 2.181066 12 H 2.952688 3.641446 4.372927 4.007036 2.177521 13 C 3.611336 2.796542 3.258274 2.767920 3.250081 14 H 3.102804 2.767895 3.008954 3.122554 3.363214 15 H 4.455814 3.258284 3.536568 3.008990 4.155130 16 C 3.677026 3.029835 3.827794 2.835319 2.518102 6 7 8 9 10 6 H 0.000000 7 H 1.753896 0.000000 8 C 2.142938 2.147643 0.000000 9 H 2.952715 4.011085 3.677045 0.000000 10 C 2.177523 2.181066 2.518099 2.207976 0.000000 11 H 2.481348 2.488274 3.446906 2.430432 1.084030 12 H 3.057135 2.481346 2.763679 3.042159 1.083645 13 C 3.641433 4.200835 3.029816 2.074360 2.483234 14 H 4.007012 4.172331 2.835278 3.040856 2.731298 15 H 4.372919 5.164290 3.827784 2.422725 3.469772 16 C 2.763684 3.446908 2.928359 1.075939 1.505381 11 12 13 14 15 11 H 0.000000 12 H 1.753896 0.000000 13 C 3.336691 2.696000 0.000000 14 H 3.715494 2.555492 1.071506 0.000000 15 H 4.229448 3.757154 1.074177 1.820147 0.000000 16 C 2.147644 2.142939 1.316840 2.091349 2.094958 16 16 C 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6204206 3.5399840 2.2865990 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.3035980651 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 off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 2\chair TS\hessian\ChairTS_OPT_3-21G_guess1.chk" B after Tr= 0.000000 0.000124 0.000000 Rot= 1.000000 0.000000 -0.000091 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724141. 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) = -231.678398292 A.U. after 10 cycles NFock= 10 Conv=0.72D-08 -V/T= 2.0014 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=4700472. 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= 4.39D-02 4.47D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 8.77D-04 6.68D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-05 4.82D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.74D-08 4.37D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.83D-10 3.86D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.02D-12 2.33D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.44D-15 9.84D-09. InvSVY: IOpt=1 It= 1 EMax= 2.50D-16 Solved reduced A of dimension 293 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000315242 0.000292600 -0.000064560 2 6 0.011853815 0.000727302 -0.001007354 3 1 0.001599726 0.000426530 -0.000242233 4 1 0.000912647 -0.000189284 -0.000006656 5 6 -0.000866258 -0.001469667 -0.000831767 6 1 -0.000162608 -0.000275369 -0.000071958 7 1 -0.000076418 -0.000042900 -0.000267522 8 6 0.003075589 0.000532296 -0.000098821 9 1 -0.000315106 0.000292518 0.000064460 10 6 0.000866333 -0.001469470 0.000831945 11 1 0.000076416 -0.000042886 0.000267504 12 1 0.000162608 -0.000275328 0.000071973 13 6 -0.011854283 0.000725216 0.001007462 14 1 -0.000912751 -0.000189443 0.000006725 15 1 -0.001599760 0.000426211 0.000242177 16 6 -0.003075193 0.000531674 0.000098624 ------------------------------------------------------------------- Cartesian Forces: Max 0.011854283 RMS 0.002577612 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 15 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000547 at pt 68 Maximum DWI gradient std dev = 0.006289914 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31435 NET REACTION COORDINATE UP TO THIS POINT = 4.71327 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.908417 0.053200 1.256424 2 6 0 1.389602 -1.189073 -0.321446 3 1 0 1.810680 -2.078057 0.109971 4 1 0 0.922496 -1.305406 -1.278997 5 6 0 0.752784 1.211518 -0.226046 6 1 0 0.789157 1.244600 -1.308642 7 1 0 1.231435 2.107731 0.152247 8 6 0 1.442750 -0.023939 0.289494 9 1 0 -1.908458 0.052872 -1.256407 10 6 0 -0.752998 1.211389 0.226043 11 1 0 -1.231804 2.107518 -0.152255 12 1 0 -0.789376 1.244472 1.308639 13 6 0 -1.389384 -1.189317 0.321444 14 1 0 -0.922238 -1.305573 1.278984 15 1 0 -1.810314 -2.078373 -0.109968 16 6 0 -1.442753 -0.024189 -0.289489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 2.074147 0.000000 3 H 2.422016 1.074113 0.000000 4 H 3.040758 1.071739 1.820739 0.000000 5 C 2.207919 2.485452 3.471794 2.733572 0.000000 6 H 3.041667 2.694040 3.754466 2.553662 1.083712 7 H 2.428705 3.334414 4.225888 3.713948 1.084164 8 C 1.075989 1.316666 2.094517 2.091169 1.506050 9 H 4.569777 3.646064 4.498870 3.140021 3.079986 10 C 3.079971 3.263848 4.172095 3.377379 1.572185 11 H 4.008190 4.215200 5.181169 4.190299 2.178727 12 H 2.949567 3.650653 4.385921 4.015999 2.175914 13 C 3.646029 2.852380 3.327911 2.814192 3.263838 14 H 3.139965 2.814170 3.071183 3.153777 3.377360 15 H 4.498844 3.327918 3.627668 3.071214 4.172089 16 C 3.691366 3.062713 3.868174 2.866191 2.520194 6 7 8 9 10 6 H 0.000000 7 H 1.753511 0.000000 8 C 2.142524 2.146510 0.000000 9 H 2.949589 4.008202 3.691382 0.000000 10 C 2.175915 2.178727 2.520192 2.207920 0.000000 11 H 2.483172 2.481989 3.448403 2.428700 1.084164 12 H 3.056457 2.483170 2.762229 3.041664 1.083712 13 C 3.650640 4.215192 3.062696 2.074147 2.485453 14 H 4.015976 4.190284 2.866154 3.040758 2.733574 15 H 4.385911 5.181164 3.868164 2.422016 3.471794 16 C 2.762232 3.448405 2.943017 1.075988 1.506050 11 12 13 14 15 11 H 0.000000 12 H 1.753511 0.000000 13 C 3.334418 2.694048 0.000000 14 H 3.713955 2.553676 1.071739 0.000000 15 H 4.225890 3.754472 1.074113 1.820738 0.000000 16 C 2.146510 2.142525 1.316666 2.091169 2.094517 16 16 C 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6363449 3.4711636 2.2623324 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7593863088 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 off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 2\chair TS\hessian\ChairTS_OPT_3-21G_guess1.chk" B after Tr= 0.000000 0.000121 0.000000 Rot= 1.000000 0.000000 -0.000075 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724111. 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) = -231.680116962 A.U. after 10 cycles NFock= 10 Conv=0.67D-08 -V/T= 2.0015 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=4700430. 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= 4.37D-02 4.46D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 8.77D-04 6.72D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-05 4.86D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.73D-08 4.33D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.81D-10 3.84D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.02D-12 2.36D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.39D-15 9.82D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 293 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000256553 0.000267862 -0.000048468 2 6 0.010387456 0.000732829 -0.000714084 3 1 0.001354771 0.000384755 -0.000170027 4 1 0.000848655 -0.000160819 -0.000013316 5 6 -0.000712380 -0.001438014 -0.000943959 6 1 -0.000166233 -0.000274725 -0.000077819 7 1 -0.000071691 -0.000040920 -0.000280853 8 6 0.002884472 0.000530398 -0.000157915 9 1 -0.000256466 0.000267794 0.000048393 10 6 0.000712525 -0.001437909 0.000944095 11 1 0.000071689 -0.000040909 0.000280855 12 1 0.000166254 -0.000274703 0.000077831 13 6 -0.010387848 0.000731022 0.000714179 14 1 -0.000848730 -0.000160956 0.000013369 15 1 -0.001354812 0.000384485 0.000169993 16 6 -0.002884215 0.000529809 0.000157726 ------------------------------------------------------------------- Cartesian Forces: Max 0.010387848 RMS 0.002274260 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 16 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000510 at pt 68 Maximum DWI gradient std dev = 0.006259474 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31436 NET REACTION COORDINATE UP TO THIS POINT = 5.02763 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.916453 0.061908 1.255439 2 6 0 1.417572 -1.187052 -0.323365 3 1 0 1.854977 -2.068766 0.106569 4 1 0 0.949804 -1.310340 -1.279982 5 6 0 0.750819 1.207448 -0.228897 6 1 0 0.783418 1.235200 -1.311826 7 1 0 1.229238 2.106803 0.142544 8 6 0 1.450621 -0.022116 0.289103 9 1 0 -1.916491 0.061577 -1.255425 10 6 0 -0.751033 1.207319 0.228894 11 1 0 -1.229607 2.106590 -0.142551 12 1 0 -0.783636 1.235073 1.311824 13 6 0 -1.417355 -1.187300 0.323364 14 1 0 -0.949547 -1.310511 1.279971 15 1 0 -1.854612 -2.069090 -0.106567 16 6 0 -1.450624 -0.022368 -0.289099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 2.073983 0.000000 3 H 2.421456 1.074052 0.000000 4 H 3.040697 1.071971 1.821283 0.000000 5 C 2.207763 2.487390 3.473510 2.735622 0.000000 6 H 3.041584 2.691934 3.751836 2.551171 1.083775 7 H 2.427426 3.331969 4.222347 3.711944 1.084294 8 C 1.076041 1.316543 2.094182 2.091021 1.506610 9 H 4.582128 3.680188 4.540634 3.177799 3.079175 10 C 3.079163 3.277324 4.187957 3.392368 1.570074 11 H 4.004098 4.229459 5.197145 4.209393 2.176695 12 H 2.944483 3.658668 4.396620 4.025096 2.174657 13 C 3.680158 2.907760 3.395900 2.861694 3.277314 14 H 3.177749 2.861675 3.133238 3.187616 3.392351 15 H 4.540610 3.395906 3.715707 3.133265 4.187951 16 C 3.705389 3.095838 3.907851 2.898754 2.522384 6 7 8 9 10 6 H 0.000000 7 H 1.753180 0.000000 8 C 2.142190 2.145410 0.000000 9 H 2.944500 4.004107 3.705403 0.000000 10 C 2.174658 2.176695 2.522383 2.207764 0.000000 11 H 2.485718 2.475318 3.449832 2.427421 1.084294 12 H 3.056010 2.485717 2.760143 3.041581 1.083775 13 C 3.658655 4.229452 3.095822 2.073983 2.487391 14 H 4.025075 4.209380 2.898722 3.040697 2.735624 15 H 4.396610 5.197140 3.907841 2.421455 3.473511 16 C 2.760144 3.449833 2.958301 1.076041 1.506611 11 12 13 14 15 11 H 0.000000 12 H 1.753179 0.000000 13 C 3.331972 2.691941 0.000000 14 H 3.711951 2.551184 1.071971 0.000000 15 H 4.222349 3.751842 1.074052 1.821283 0.000000 16 C 2.145410 2.142191 1.316543 2.091021 2.094181 16 16 C 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6539816 3.4036447 2.2384292 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.2274958804 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 off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 2\chair TS\hessian\ChairTS_OPT_3-21G_guess1.chk" B after Tr= 0.000000 0.000111 0.000000 Rot= 1.000000 0.000000 -0.000060 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724083. 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) = -231.681630007 A.U. after 10 cycles NFock= 10 Conv=0.65D-08 -V/T= 2.0015 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=4700392. 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= 4.35D-02 4.45D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 8.77D-04 6.74D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-05 4.91D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.72D-08 4.29D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.79D-10 3.81D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.00D-12 2.38D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.31D-15 9.81D-09. InvSVY: IOpt=1 It= 1 EMax= 2.50D-16 Solved reduced A of dimension 292 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000198821 0.000243557 -0.000035011 2 6 0.009090868 0.000725800 -0.000483698 3 1 0.001147078 0.000345446 -0.000110942 4 1 0.000785230 -0.000136156 -0.000016945 5 6 -0.000616530 -0.001379464 -0.001032218 6 1 -0.000170281 -0.000272306 -0.000080081 7 1 -0.000067191 -0.000040760 -0.000291636 8 6 0.002616818 0.000515103 -0.000200345 9 1 -0.000198766 0.000243503 0.000034955 10 6 0.000616713 -0.001379408 0.001032322 11 1 0.000067191 -0.000040751 0.000291646 12 1 0.000170314 -0.000272293 0.000080090 13 6 -0.009091205 0.000724227 0.000483780 14 1 -0.000785283 -0.000136279 0.000016986 15 1 -0.001147123 0.000345218 0.000110923 16 6 -0.002616652 0.000514562 0.000200175 ------------------------------------------------------------------- Cartesian Forces: Max 0.009091205 RMS 0.002003033 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 17 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000467 at pt 68 Maximum DWI gradient std dev = 0.006316332 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31436 NET REACTION COORDINATE UP TO THIS POINT = 5.34198 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.923387 0.070919 1.254831 2 6 0 1.445380 -1.184836 -0.324873 3 1 0 1.897699 -2.059193 0.104509 4 1 0 0.978469 -1.315142 -1.281234 5 6 0 0.748839 1.203037 -0.232379 6 1 0 0.776736 1.224679 -1.315639 7 1 0 1.227001 2.105875 0.131230 8 6 0 1.458622 -0.020113 0.288554 9 1 0 -1.923424 0.070587 -1.254818 10 6 0 -0.749053 1.202909 0.232377 11 1 0 -1.227370 2.105663 -0.131237 12 1 0 -0.776953 1.224553 1.315637 13 6 0 -1.445164 -1.185090 0.324871 14 1 0 -0.978215 -1.315317 1.281224 15 1 0 -1.897334 -2.059525 -0.104507 16 6 0 -1.458625 -0.020366 -0.288550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 2.073855 0.000000 3 H 2.421008 1.073993 0.000000 4 H 3.040667 1.072199 1.821779 0.000000 5 C 2.207497 2.489109 3.474984 2.737526 0.000000 6 H 3.041921 2.689697 3.749293 2.548052 1.083836 7 H 2.426618 3.329339 4.218808 3.709471 1.084420 8 C 1.076097 1.316453 2.093922 2.090904 1.507069 9 H 4.593069 3.713452 4.580907 3.215886 3.077144 10 C 3.077133 3.290500 4.202732 3.408214 1.568336 11 H 3.998579 4.243639 5.212260 4.229671 2.174941 12 H 2.937074 3.665405 4.404950 4.034265 2.173674 13 C 3.713425 2.962670 3.462275 2.910409 3.290491 14 H 3.215842 2.910392 3.195135 3.224096 3.408198 15 H 4.580885 3.462280 3.800785 3.195158 4.202725 16 C 3.718651 3.128987 3.946672 2.932796 2.524434 6 7 8 9 10 6 H 0.000000 7 H 1.752904 0.000000 8 C 2.141941 2.144347 0.000000 9 H 2.937089 3.998587 3.718663 0.000000 10 C 2.173674 2.174941 2.524434 2.207498 0.000000 11 H 2.489053 2.468365 3.451043 2.426614 1.084420 12 H 3.055743 2.489052 2.757152 3.041919 1.083836 13 C 3.665393 4.243632 3.128972 2.073855 2.489110 14 H 4.034245 4.229659 2.932767 3.040667 2.737528 15 H 4.404940 5.212255 3.946663 2.421007 3.474985 16 C 2.757153 3.451044 2.973782 1.076097 1.507070 11 12 13 14 15 11 H 0.000000 12 H 1.752904 0.000000 13 C 3.329343 2.689703 0.000000 14 H 3.709477 2.548064 1.072199 0.000000 15 H 4.218810 3.749298 1.073993 1.821779 0.000000 16 C 2.144347 2.141942 1.316453 2.090904 2.093922 16 16 C 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6731747 3.3378918 2.2150696 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.7126849998 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 off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 2\chair TS\hessian\ChairTS_OPT_3-21G_guess1.chk" B after Tr= 0.000000 0.000095 0.000000 Rot= 1.000000 0.000000 -0.000045 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724083. 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) = -231.682961337 A.U. after 10 cycles NFock= 10 Conv=0.61D-08 -V/T= 2.0016 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=4700392. 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= 4.33D-02 4.45D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 8.76D-04 6.74D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-05 4.95D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.72D-08 4.25D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.76D-10 3.77D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.98D-12 2.38D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.21D-15 9.74D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 292 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000144276 0.000219352 -0.000024359 2 6 0.007947048 0.000710548 -0.000305922 3 1 0.000971127 0.000309353 -0.000063510 4 1 0.000724386 -0.000114423 -0.000018281 5 6 -0.000553492 -0.001301569 -0.001094858 6 1 -0.000172862 -0.000267432 -0.000078441 7 1 -0.000063010 -0.000042294 -0.000298595 8 6 0.002312835 0.000487542 -0.000231430 9 1 -0.000144242 0.000219310 0.000024318 10 6 0.000553692 -0.001301536 0.001094936 11 1 0.000063011 -0.000042287 0.000298608 12 1 0.000172902 -0.000267421 0.000078446 13 6 -0.007947343 0.000709173 0.000305990 14 1 -0.000724425 -0.000114536 0.000018311 15 1 -0.000971173 0.000309163 0.000063499 16 6 -0.002312729 0.000487058 0.000231286 ------------------------------------------------------------------- Cartesian Forces: Max 0.007947343 RMS 0.001761246 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 18 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000421 at pt 68 Maximum DWI gradient std dev = 0.006528629 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31436 NET REACTION COORDINATE UP TO THIS POINT = 5.65634 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.928979 0.080167 1.254624 2 6 0 1.473010 -1.182433 -0.326001 3 1 0 1.938910 -2.049365 0.103774 4 1 0 1.008461 -1.319801 -1.282772 5 6 0 0.746784 1.198323 -0.236508 6 1 0 0.769054 1.213024 -1.320073 7 1 0 1.224751 2.104923 0.118250 8 6 0 1.466567 -0.017951 0.287847 9 1 0 -1.929014 0.079834 -1.254613 10 6 0 -0.746996 1.198195 0.236506 11 1 0 -1.225120 2.104711 -0.118257 12 1 0 -0.769268 1.212898 1.320071 13 6 0 -1.472795 -1.182691 0.326000 14 1 0 -1.008208 -1.319981 1.282763 15 1 0 -1.938547 -2.049705 -0.103773 16 6 0 -1.466570 -0.018205 -0.287843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 2.073751 0.000000 3 H 2.420632 1.073938 0.000000 4 H 3.040665 1.072420 1.822226 0.000000 5 C 2.207109 2.490665 3.476267 2.739360 0.000000 6 H 3.042672 2.687368 3.746877 2.544388 1.083894 7 H 2.426297 3.326515 4.215252 3.706532 1.084541 8 C 1.076156 1.316385 2.093713 2.090817 1.507434 9 H 4.602215 3.745585 4.619474 3.254002 3.073671 10 C 3.073662 3.303367 4.216439 3.424929 1.566883 11 H 3.991481 4.257743 5.226541 4.251148 2.173460 12 H 2.927098 3.670827 4.410892 4.043473 2.172916 13 C 3.745560 3.017097 3.527073 2.960334 3.303358 14 H 3.253963 2.960318 3.256919 3.263268 3.424914 15 H 4.619454 3.527076 3.883008 3.256939 4.216433 16 C 3.730768 3.161963 3.984503 2.968132 2.526165 6 7 8 9 10 6 H 0.000000 7 H 1.752689 0.000000 8 C 2.141781 2.143323 0.000000 9 H 2.927110 3.991488 3.730779 0.000000 10 C 2.172916 2.173460 2.526165 2.207110 0.000000 11 H 2.493230 2.461260 3.451926 2.426294 1.084541 12 H 3.055617 2.493230 2.753077 3.042670 1.083894 13 C 3.670816 4.257737 3.161950 2.073751 2.490665 14 H 4.043455 4.251137 2.968106 3.040664 2.739361 15 H 4.410882 5.226536 3.984494 2.420632 3.476268 16 C 2.753077 3.451926 2.989098 1.076155 1.507434 11 12 13 14 15 11 H 0.000000 12 H 1.752689 0.000000 13 C 3.326518 2.687373 0.000000 14 H 3.706538 2.544398 1.072420 0.000000 15 H 4.215254 3.746881 1.073938 1.822226 0.000000 16 C 2.143323 2.141782 1.316385 2.090818 2.093713 16 16 C 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6937846 3.2742232 2.1923865 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.2183082298 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 off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 2\chair TS\hessian\ChairTS_OPT_3-21G_guess1.chk" B after Tr= 0.000000 0.000073 0.000000 Rot= 1.000000 0.000000 -0.000029 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724023. 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) = -231.684132396 A.U. after 10 cycles NFock= 10 Conv=0.56D-08 -V/T= 2.0016 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=4700308. 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= 4.30D-02 4.45D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 8.74D-04 6.73D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-05 5.01D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.71D-08 4.22D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.73D-10 3.73D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.96D-12 2.37D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.09D-15 9.74D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 291 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000095065 0.000195187 -0.000016835 2 6 0.006939647 0.000690683 -0.000172696 3 1 0.000822200 0.000276797 -0.000026719 4 1 0.000666646 -0.000094789 -0.000017515 5 6 -0.000508537 -0.001211380 -0.001128610 6 1 -0.000172712 -0.000259580 -0.000072727 7 1 -0.000059595 -0.000045351 -0.000300518 8 6 0.002002374 0.000449374 -0.000253703 9 1 -0.000095045 0.000195156 0.000016805 10 6 0.000508741 -0.001211356 0.001128668 11 1 0.000059599 -0.000045345 0.000300532 12 1 0.000172755 -0.000259568 0.000072730 13 6 -0.006939909 0.000689478 0.000172752 14 1 -0.000666676 -0.000094894 0.000017537 15 1 -0.000822246 0.000276638 0.000026712 16 6 -0.002002306 0.000448950 0.000253586 ------------------------------------------------------------------- Cartesian Forces: Max 0.006939909 RMS 0.001546432 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 19 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000375 at pt 68 Maximum DWI gradient std dev = 0.006991323 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31436 NET REACTION COORDINATE UP TO THIS POINT = 5.97070 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.933068 0.089561 1.254823 2 6 0 1.500447 -1.179840 -0.326796 3 1 0 1.978686 -2.039300 0.104304 4 1 0 1.039732 -1.324287 -1.284614 5 6 0 0.744613 1.193341 -0.241266 6 1 0 0.760377 1.200270 -1.325077 7 1 0 1.222499 2.103915 0.103644 8 6 0 1.474312 -0.015660 0.286982 9 1 0 -1.933103 0.089226 -1.254814 10 6 0 -0.744824 1.193213 0.241264 11 1 0 -1.222867 2.103703 -0.103650 12 1 0 -0.760589 1.200145 1.325076 13 6 0 -1.500233 -1.180103 0.326795 14 1 0 -1.039480 -1.324472 1.284606 15 1 0 -1.978324 -2.039647 -0.104302 16 6 0 -1.474314 -0.015916 -0.286979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 2.073658 0.000000 3 H 2.420295 1.073886 0.000000 4 H 3.040684 1.072632 1.822628 0.000000 5 C 2.206590 2.492105 3.477402 2.741190 0.000000 6 H 3.043808 2.684994 3.744626 2.540288 1.083949 7 H 2.426468 3.323489 4.211657 3.703138 1.084658 8 C 1.076218 1.316329 2.093534 2.090761 1.507710 9 H 4.609290 3.776375 4.656169 3.291907 3.068633 10 C 3.068625 3.315918 4.229115 3.442492 1.565649 11 H 3.982731 4.271755 5.240007 4.273775 2.172252 12 H 2.914468 3.674954 4.414512 4.052702 2.172350 13 C 3.776353 3.071035 3.590348 3.011453 3.315910 14 H 3.291872 3.011439 3.318647 3.305150 3.442478 15 H 4.656151 3.590351 3.962505 3.318665 4.229108 16 C 3.741462 3.194606 4.021243 3.004586 2.527455 6 7 8 9 10 6 H 0.000000 7 H 1.752534 0.000000 8 C 2.141711 2.142340 0.000000 9 H 2.914479 3.982738 3.741471 0.000000 10 C 2.172350 2.172251 2.527455 2.206590 0.000000 11 H 2.498266 2.454137 3.452400 2.426465 1.084658 12 H 3.055593 2.498266 2.747835 3.043806 1.083949 13 C 3.674944 4.271749 3.194594 2.073658 2.492105 14 H 4.052685 4.273764 3.004562 3.040684 2.741191 15 H 4.414503 5.240002 4.021234 2.420294 3.477402 16 C 2.747835 3.452401 3.003968 1.076218 1.507710 11 12 13 14 15 11 H 0.000000 12 H 1.752534 0.000000 13 C 3.323492 2.684999 0.000000 14 H 3.703144 2.540297 1.072632 0.000000 15 H 4.211659 3.744630 1.073886 1.822627 0.000000 16 C 2.142340 2.141711 1.316329 2.090761 2.093534 16 16 C 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7157053 3.2128218 2.1704648 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.7464978426 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 off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 2\chair TS\hessian\ChairTS_OPT_3-21G_guess1.chk" B after Tr= 0.000000 0.000049 0.000000 Rot= 1.000000 0.000000 -0.000013 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723969. 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) = -231.685162165 A.U. after 10 cycles NFock= 10 Conv=0.48D-08 -V/T= 2.0016 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=4700244. 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= 4.28D-02 4.46D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 8.72D-04 6.70D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-05 5.06D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.70D-08 4.20D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.70D-10 3.69D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.93D-12 2.34D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.93D-15 9.74D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 291 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000052912 0.000171140 -0.000012607 2 6 0.006053179 0.000668692 -0.000077562 3 1 0.000696275 0.000247864 0.000000197 4 1 0.000611741 -0.000076629 -0.000014744 5 6 -0.000472099 -0.001114565 -0.001130676 6 1 -0.000168990 -0.000248410 -0.000063163 7 1 -0.000057219 -0.000049596 -0.000296454 8 6 0.001706531 0.000402321 -0.000268041 9 1 -0.000052901 0.000171119 0.000012586 10 6 0.000472298 -0.001114542 0.001130719 11 1 0.000057225 -0.000049592 0.000296466 12 1 0.000169033 -0.000248397 0.000063164 13 6 -0.006053415 0.000667636 0.000077605 14 1 -0.000611765 -0.000076728 0.000014760 15 1 -0.000696319 0.000247730 -0.000000201 16 6 -0.001706486 0.000401955 0.000267949 ------------------------------------------------------------------- Cartesian Forces: Max 0.006053415 RMS 0.001356020 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 20 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000332 at pt 69 Maximum DWI gradient std dev = 0.007816012 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31436 NET REACTION COORDINATE UP TO THIS POINT = 6.28506 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.935597 0.098989 1.255408 2 6 0 1.527683 -1.177051 -0.327314 3 1 0 2.017132 -2.029009 0.105973 4 1 0 1.072206 -1.328543 -1.286771 5 6 0 0.742308 1.188123 -0.246592 6 1 0 0.750787 1.186514 -1.330557 7 1 0 1.220236 2.102809 0.087558 8 6 0 1.481761 -0.013278 0.285966 9 1 0 -1.935631 0.098653 -1.255399 10 6 0 -0.742518 1.187995 0.246590 11 1 0 -1.220605 2.102598 -0.087563 12 1 0 -0.750997 1.186389 1.330556 13 6 0 -1.527470 -1.177319 0.327313 14 1 0 -1.071955 -1.328733 1.286765 15 1 0 -2.016771 -2.029364 -0.105972 16 6 0 -1.481764 -0.013536 -0.285964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 2.073567 0.000000 3 H 2.419964 1.073840 0.000000 4 H 3.040718 1.072832 1.822985 0.000000 5 C 2.205936 2.493466 3.478422 2.743066 0.000000 6 H 3.045275 2.682630 3.742571 2.535890 1.084000 7 H 2.427120 3.320260 4.208005 3.699307 1.084769 8 C 1.076284 1.316278 2.093369 2.090732 1.507904 9 H 4.614169 3.805694 4.690908 3.329408 3.062024 10 C 3.062017 3.328156 4.240821 3.460836 1.564588 11 H 3.972358 4.285634 5.252673 4.297419 2.171308 12 H 2.899288 3.677874 4.415985 4.061940 2.171947 13 C 3.805674 3.124499 3.652200 3.063731 3.328148 14 H 3.329376 3.063719 3.380401 3.349704 3.460823 15 H 4.690891 3.652203 4.039467 3.380417 4.240815 16 C 3.750579 3.226801 4.056848 3.041976 2.528246 6 7 8 9 10 6 H 0.000000 7 H 1.752436 0.000000 8 C 2.141722 2.141398 0.000000 9 H 2.899298 3.972363 3.750588 0.000000 10 C 2.171947 2.171308 2.528246 2.205936 0.000000 11 H 2.504122 2.447114 3.452425 2.427117 1.084768 12 H 3.055630 2.504122 2.741455 3.045274 1.084000 13 C 3.677865 4.285628 3.226790 2.073567 2.493467 14 H 4.061925 4.297409 3.041955 3.040718 2.743067 15 H 4.415977 5.252668 4.056840 2.419964 3.478422 16 C 2.741455 3.452425 3.018209 1.076284 1.507904 11 12 13 14 15 11 H 0.000000 12 H 1.752436 0.000000 13 C 3.320262 2.682633 0.000000 14 H 3.699312 2.535897 1.072832 0.000000 15 H 4.208007 3.742574 1.073840 1.822985 0.000000 16 C 2.141398 2.141722 1.316278 2.090733 2.093369 16 16 C 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7388746 3.1537328 2.1493358 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.2980708004 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 off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 2\chair TS\hessian\ChairTS_OPT_3-21G_guess1.chk" B after Tr= 0.000000 0.000024 0.000000 Rot= 1.000000 0.000000 0.000002 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723879. 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) = -231.686067075 A.U. after 9 cycles NFock= 9 Conv=0.80D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 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=4700118. 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= 4.26D-02 4.46D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 8.70D-04 6.66D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-05 5.12D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.69D-08 4.18D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.66D-10 3.64D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.90D-12 2.29D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.76D-15 9.61D-09. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 291 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000018920 0.000147354 -0.000011485 2 6 0.005272965 0.000645962 -0.000015056 3 1 0.000589854 0.000222418 0.000018034 4 1 0.000559076 -0.000059561 -0.000010256 5 6 -0.000437746 -0.001015277 -0.001099853 6 1 -0.000161254 -0.000233789 -0.000050487 7 1 -0.000055826 -0.000054479 -0.000285828 8 6 0.001438835 0.000348077 -0.000274622 9 1 -0.000018913 0.000147340 0.000011471 10 6 0.000437934 -0.001015252 0.001099885 11 1 0.000055834 -0.000054475 0.000285838 12 1 0.000161295 -0.000233774 0.000050487 13 6 -0.005273178 0.000645038 0.000015090 14 1 -0.000559097 -0.000059652 0.000010267 15 1 -0.000589895 0.000222306 -0.000018037 16 6 -0.001438804 0.000347763 0.000274551 ------------------------------------------------------------------- Cartesian Forces: Max 0.005273178 RMS 0.001187227 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 21 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000292 at pt 69 Maximum DWI gradient std dev = 0.009087135 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31437 NET REACTION COORDINATE UP TO THIS POINT = 6.59942 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.936619 0.108324 1.256333 2 6 0 1.554728 -1.174051 -0.327632 3 1 0 2.054394 -2.018496 0.108590 4 1 0 1.105778 -1.332489 -1.289250 5 6 0 0.739872 1.182697 -0.252383 6 1 0 0.740442 1.171907 -1.336376 7 1 0 1.217938 2.101559 0.070250 8 6 0 1.488872 -0.010851 0.284811 9 1 0 -1.936653 0.107988 -1.256326 10 6 0 -0.740081 1.182569 0.252382 11 1 0 -1.218306 2.101348 -0.070254 12 1 0 -0.740649 1.171784 1.336375 13 6 0 -1.554516 -1.174324 0.327632 14 1 0 -1.105528 -1.332686 1.289244 15 1 0 -2.054036 -2.018856 -0.108588 16 6 0 -1.488874 -0.011111 -0.284809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 2.073469 0.000000 3 H 2.419617 1.073798 0.000000 4 H 3.040762 1.073018 1.823303 0.000000 5 C 2.205154 2.494777 3.479354 2.745021 0.000000 6 H 3.046997 2.680326 3.740731 2.531342 1.084047 7 H 2.428226 3.316830 4.204281 3.695065 1.084872 8 C 1.076353 1.316228 2.093204 2.090731 1.508024 9 H 4.616892 3.833515 4.723704 3.366370 3.053962 10 C 3.053956 3.340094 4.251657 3.479848 1.563665 11 H 3.960496 4.299326 5.264567 4.321869 2.170611 12 H 2.881860 3.679758 4.415609 4.071189 2.171685 13 C 3.833497 3.177542 3.712794 3.117128 3.340087 14 H 3.366341 3.117117 3.442294 3.396837 3.479836 15 H 4.723689 3.712796 4.114166 3.442308 4.251651 16 C 3.758109 3.258493 4.091345 3.080124 2.528544 6 7 8 9 10 6 H 0.000000 7 H 1.752384 0.000000 8 C 2.141802 2.140495 0.000000 9 H 2.881869 3.960501 3.758117 0.000000 10 C 2.171685 2.170611 2.528544 2.205155 0.000000 11 H 2.510701 2.440292 3.451995 2.428224 1.084872 12 H 3.055688 2.510701 2.734077 3.046995 1.084047 13 C 3.679750 4.299321 3.258483 2.073469 2.494777 14 H 4.071176 4.321860 3.080104 3.040762 2.745021 15 H 4.415602 5.264563 4.091337 2.419617 3.479354 16 C 2.734077 3.451995 3.031738 1.076353 1.508024 11 12 13 14 15 11 H 0.000000 12 H 1.752384 0.000000 13 C 3.316832 2.680329 0.000000 14 H 3.695069 2.531348 1.073018 0.000000 15 H 4.204283 3.740733 1.073798 1.823302 0.000000 16 C 2.140496 2.141802 1.316228 2.090731 2.093204 16 16 C 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7632794 3.0968645 2.1289717 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.8724058316 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 off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 2\chair TS\hessian\ChairTS_OPT_3-21G_guess1.chk" B after Tr= 0.000000 0.000002 0.000000 Rot= 1.000000 0.000000 0.000017 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723879. 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) = -231.686860983 A.U. after 9 cycles NFock= 9 Conv=0.62D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 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=4700118. 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= 4.24D-02 4.47D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 8.67D-04 6.59D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-05 5.17D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.67D-08 4.16D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.63D-10 3.58D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.87D-12 2.22D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.59D-15 9.34D-09. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 291 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000006615 0.000123977 -0.000012841 2 6 0.004585085 0.000623111 0.000019750 3 1 0.000499761 0.000200076 0.000027826 4 1 0.000508122 -0.000043371 -0.000004653 5 6 -0.000401277 -0.000916371 -0.001037272 6 1 -0.000149493 -0.000215825 -0.000035911 7 1 -0.000055053 -0.000059240 -0.000268556 8 6 0.001206203 0.000288249 -0.000273527 9 1 0.000006620 0.000123970 0.000012832 10 6 0.000401451 -0.000916345 0.001037297 11 1 0.000055063 -0.000059235 0.000268564 12 1 0.000149532 -0.000215810 0.000035910 13 6 -0.004585279 0.000622306 -0.000019724 14 1 -0.000508140 -0.000043455 0.000004660 15 1 -0.000499799 0.000199982 -0.000027828 16 6 -0.001206179 0.000287982 0.000273472 ------------------------------------------------------------------- Cartesian Forces: Max 0.004585279 RMS 0.001037157 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000256 at pt 69 Maximum DWI gradient std dev = 0.010828575 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31437 NET REACTION COORDINATE UP TO THIS POINT = 6.91380 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.936278 0.117420 1.257546 2 6 0 1.581617 -1.170820 -0.327846 3 1 0 2.090661 -2.007756 0.111898 4 1 0 1.140335 -1.336021 -1.292062 5 6 0 0.737328 1.177086 -0.258499 6 1 0 0.729570 1.156652 -1.342367 7 1 0 1.215570 2.100115 0.052077 8 6 0 1.495647 -0.008435 0.283538 9 1 0 -1.936311 0.117083 -1.257539 10 6 0 -0.737536 1.176959 0.258498 11 1 0 -1.215939 2.099904 -0.052081 12 1 0 -0.729774 1.156530 1.342366 13 6 0 -1.581407 -1.171098 0.327845 14 1 0 -1.140086 -1.336223 1.292057 15 1 0 -2.090304 -2.008124 -0.111896 16 6 0 -1.495649 -0.008696 -0.283536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 2.073358 0.000000 3 H 2.419240 1.073761 0.000000 4 H 3.040808 1.073189 1.823582 0.000000 5 C 2.204261 2.496056 3.480219 2.747066 0.000000 6 H 3.048884 2.678127 3.739109 2.526792 1.084088 7 H 2.429744 3.313208 4.200473 3.690447 1.084968 8 C 1.076423 1.316176 2.093033 2.090752 1.508082 9 H 4.617640 3.859903 4.754661 3.402713 3.044673 10 C 3.044667 3.351767 4.261760 3.499386 1.562853 11 H 3.947383 4.312772 5.275733 4.346856 2.170127 12 H 2.862652 3.680855 4.413798 4.080481 2.171539 13 C 3.859887 3.230271 3.772361 3.171621 3.351761 14 H 3.402688 3.171611 3.504491 3.446446 3.499376 15 H 4.754647 3.772363 4.186950 3.504504 4.261756 16 C 3.764168 3.289691 4.124831 3.118867 2.528417 6 7 8 9 10 6 H 0.000000 7 H 1.752368 0.000000 8 C 2.141931 2.139626 0.000000 9 H 2.862660 3.947387 3.764175 0.000000 10 C 2.171539 2.170127 2.528417 2.204261 0.000000 11 H 2.517850 2.433739 3.451149 2.429742 1.084968 12 H 3.055729 2.517849 2.725942 3.048883 1.084088 13 C 3.680848 4.312767 3.289682 2.073358 2.496056 14 H 4.080469 4.346848 3.118849 3.040808 2.747066 15 H 4.413792 5.275730 4.124824 2.419239 3.480219 16 C 2.725942 3.451149 3.044573 1.076423 1.508083 11 12 13 14 15 11 H 0.000000 12 H 1.752368 0.000000 13 C 3.313211 2.678130 0.000000 14 H 3.690451 2.526797 1.073189 0.000000 15 H 4.200474 3.739111 1.073761 1.823582 0.000000 16 C 2.139627 2.141932 1.316176 2.090752 2.093033 16 16 C 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7889529 3.0420041 2.1092895 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.4674795722 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 off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 2\chair TS\hessian\ChairTS_OPT_3-21G_guess1.chk" B after Tr= 0.000000 -0.000016 0.000000 Rot= 1.000000 0.000000 0.000031 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723795. 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) = -231.687555342 A.U. after 9 cycles NFock= 9 Conv=0.53D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 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=4700012. 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= 4.22D-02 4.48D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 8.63D-04 6.51D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-05 5.23D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.66D-08 4.15D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.59D-10 3.52D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.84D-12 2.14D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.41D-15 9.01D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 291 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000024113 0.000101155 -0.000015759 2 6 0.003976464 0.000600306 0.000031565 3 1 0.000423244 0.000180269 0.000030860 4 1 0.000458472 -0.000027977 0.000001285 5 6 -0.000360556 -0.000819654 -0.000946542 6 1 -0.000134132 -0.000194953 -0.000020949 7 1 -0.000054306 -0.000063062 -0.000245141 8 6 0.001009818 0.000224436 -0.000264989 9 1 0.000024117 0.000101152 0.000015753 10 6 0.000360714 -0.000819629 0.000946561 11 1 0.000054316 -0.000063058 0.000245148 12 1 0.000134167 -0.000194938 0.000020947 13 6 -0.003976641 0.000599607 -0.000031545 14 1 -0.000458489 -0.000028053 -0.000001281 15 1 -0.000423279 0.000180190 -0.000030861 16 6 -0.001009796 0.000224209 0.000264947 ------------------------------------------------------------------- Cartesian Forces: Max 0.003976641 RMS 0.000903006 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 23 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000226 at pt 69 Maximum DWI gradient std dev = 0.012994090 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31438 NET REACTION COORDINATE UP TO THIS POINT = 7.22818 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.934770 0.126108 1.259001 2 6 0 1.608408 -1.167329 -0.328072 3 1 0 2.126147 -1.996788 0.115588 4 1 0 1.175773 -1.339003 -1.295244 5 6 0 0.734720 1.171312 -0.264770 6 1 0 0.718453 1.140988 -1.348347 7 1 0 1.213100 2.098430 0.033476 8 6 0 1.502126 -0.006091 0.282178 9 1 0 -1.934804 0.125771 -1.258995 10 6 0 -0.734927 1.171185 0.264769 11 1 0 -1.213469 2.098219 -0.033480 12 1 0 -0.718655 1.140867 1.348346 13 6 0 -1.608198 -1.167612 0.328071 14 1 0 -1.175525 -1.339211 1.295240 15 1 0 -2.125793 -1.997162 -0.115587 16 6 0 -1.502128 -0.006353 -0.282176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 2.073232 0.000000 3 H 2.418823 1.073727 0.000000 4 H 3.040854 1.073344 1.823825 0.000000 5 C 2.203281 2.497314 3.481034 2.749197 0.000000 6 H 3.050847 2.676062 3.737693 2.522363 1.084123 7 H 2.431619 3.309406 4.196571 3.685490 1.085056 8 C 1.076494 1.316121 2.092852 2.090794 1.508092 9 H 4.616698 3.884980 4.783937 3.438396 3.034467 10 C 3.034463 3.363231 4.271306 3.519298 1.562137 11 H 3.933336 4.325919 5.286240 4.372073 2.169813 12 H 2.842250 3.681490 4.411062 4.089888 2.171490 13 C 3.884966 3.282845 3.831189 3.227231 3.363226 14 H 3.438373 3.227223 3.567215 3.498458 3.519289 15 H 4.783925 3.831191 4.258220 3.567226 4.271301 16 C 3.768957 3.320452 4.157455 3.158072 2.527981 6 7 8 9 10 6 H 0.000000 7 H 1.752371 0.000000 8 C 2.142089 2.138784 0.000000 9 H 2.842256 3.933340 3.768964 0.000000 10 C 2.171490 2.169813 2.527981 2.203281 0.000000 11 H 2.525369 2.427492 3.449959 2.431617 1.085056 12 H 3.055721 2.525369 2.717369 3.050846 1.084123 13 C 3.681483 4.325915 3.320444 2.073232 2.497314 14 H 4.089877 4.372066 3.158056 3.040854 2.749197 15 H 4.411057 5.286237 4.157448 2.418823 3.481034 16 C 2.717369 3.449959 3.056802 1.076494 1.508092 11 12 13 14 15 11 H 0.000000 12 H 1.752371 0.000000 13 C 3.309408 2.676064 0.000000 14 H 3.685493 2.522368 1.073344 0.000000 15 H 4.196573 3.737694 1.073727 1.823825 0.000000 16 C 2.138784 2.142089 1.316121 2.090794 2.092852 16 16 C 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8159685 2.9888526 2.0901640 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.0801511061 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 off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 2\chair TS\hessian\ChairTS_OPT_3-21G_guess1.chk" B after Tr= 0.000000 -0.000028 0.000000 Rot= 1.000000 0.000000 0.000044 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723711. 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) = -231.688159596 A.U. after 9 cycles NFock= 9 Conv=0.50D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 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=4699898. 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= 4.20D-02 4.48D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 8.60D-04 6.41D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-05 5.29D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.64D-08 4.14D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.56D-10 3.46D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.81D-12 2.05D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.26D-15 8.86D-09. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 291 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000034751 0.000079006 -0.000019219 2 6 0.003435219 0.000577608 0.000025063 3 1 0.000357807 0.000162328 0.000028665 4 1 0.000410117 -0.000013326 0.000006743 5 6 -0.000315106 -0.000726229 -0.000833699 6 1 -0.000116008 -0.000171888 -0.000007146 7 1 -0.000052937 -0.000065181 -0.000216682 8 6 0.000846567 0.000158127 -0.000249627 9 1 0.000034755 0.000079005 0.000019216 10 6 0.000315247 -0.000726205 0.000833714 11 1 0.000052948 -0.000065176 0.000216688 12 1 0.000116039 -0.000171874 0.000007144 13 6 -0.003435379 0.000577005 -0.000025048 14 1 -0.000410133 -0.000013395 -0.000006742 15 1 -0.000357838 0.000162262 -0.000028666 16 6 -0.000846545 0.000157933 0.000249596 ------------------------------------------------------------------- Cartesian Forces: Max 0.003435379 RMS 0.000782342 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 24 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000202 at pt 70 Maximum DWI gradient std dev = 0.015508504 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31439 NET REACTION COORDINATE UP TO THIS POINT = 7.54257 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.932291 0.134185 1.260679 2 6 0 1.635173 -1.163542 -0.328448 3 1 0 2.161068 -1.985593 0.119313 4 1 0 1.212025 -1.341262 -1.298875 5 6 0 0.732105 1.165393 -0.271007 6 1 0 0.707416 1.125180 -1.354131 7 1 0 1.210507 2.096462 0.014936 8 6 0 1.508362 -0.003892 0.280777 9 1 0 -1.932325 0.133848 -1.260675 10 6 0 -0.732311 1.165266 0.271006 11 1 0 -1.210875 2.096251 -0.014940 12 1 0 -0.707615 1.125060 1.354130 13 6 0 -1.634964 -1.163829 0.328448 14 1 0 -1.211778 -1.341476 1.298871 15 1 0 -2.160716 -1.985973 -0.119312 16 6 0 -1.508365 -0.004156 -0.280776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 2.073090 0.000000 3 H 2.418370 1.073697 0.000000 4 H 3.040895 1.073483 1.824035 0.000000 5 C 2.202248 2.498553 3.481809 2.751391 0.000000 6 H 3.052806 2.674136 3.736449 2.518138 1.084151 7 H 2.433799 3.305431 4.192569 3.680223 1.085137 8 C 1.076564 1.316063 2.092662 2.090855 1.508068 9 H 4.614377 3.908875 4.811680 3.473376 3.023692 10 C 3.023687 3.374562 4.280487 3.539442 1.561504 11 H 3.918724 4.338724 5.296176 4.397207 2.169618 12 H 2.821288 3.682040 4.407978 4.099535 2.171518 13 C 3.908862 3.335462 3.889588 3.284053 3.374557 14 H 3.473356 3.284046 3.630748 3.552900 3.539433 15 H 4.811668 3.889589 4.328367 3.630758 4.280483 16 C 3.772709 3.350862 4.189379 3.197639 2.527379 6 7 8 9 10 6 H 0.000000 7 H 1.752380 0.000000 8 C 2.142252 2.137961 0.000000 9 H 2.821294 3.918727 3.772714 0.000000 10 C 2.171518 2.169618 2.527379 2.202248 0.000000 11 H 2.533032 2.421567 3.448522 2.433797 1.085137 12 H 3.055649 2.533032 2.708722 3.052805 1.084151 13 C 3.682034 4.338720 3.350855 2.073090 2.498552 14 H 4.099526 4.397200 3.197625 3.040895 2.751390 15 H 4.407974 5.296172 4.189374 2.418370 3.481809 16 C 2.708722 3.448522 3.068547 1.076564 1.508068 11 12 13 14 15 11 H 0.000000 12 H 1.752380 0.000000 13 C 3.305433 2.674138 0.000000 14 H 3.680226 2.518141 1.073483 0.000000 15 H 4.192570 3.736451 1.073697 1.824035 0.000000 16 C 2.137961 2.142253 1.316063 2.090855 2.092662 16 16 C 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8444245 2.9370781 2.0714524 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.7066880892 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 off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 2\chair TS\hessian\ChairTS_OPT_3-21G_guess1.chk" B after Tr= 0.000000 -0.000031 0.000000 Rot= 1.000000 0.000000 0.000056 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723565. 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) = -231.688681738 A.U. after 9 cycles NFock= 9 Conv=0.52D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 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=4699696. 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= 4.20D-02 4.49D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 8.56D-04 6.30D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.09D-05 5.34D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.62D-08 4.14D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.53D-10 3.39D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.78D-12 1.94D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.12D-15 8.73D-09. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 291 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000040248 0.000057601 -0.000022400 2 6 0.002951097 0.000555214 0.000004934 3 1 0.000301333 0.000145575 0.000022903 4 1 0.000363427 0.000000647 0.000011161 5 6 -0.000265949 -0.000636707 -0.000706543 6 1 -0.000096266 -0.000147567 0.000004178 7 1 -0.000050376 -0.000065037 -0.000184770 8 6 0.000710466 0.000090654 -0.000228503 9 1 0.000040253 0.000057601 0.000022399 10 6 0.000266072 -0.000636686 0.000706556 11 1 0.000050387 -0.000065032 0.000184775 12 1 0.000096293 -0.000147555 -0.000004180 13 6 -0.002951243 0.000554697 -0.000004923 14 1 -0.000363443 0.000000587 -0.000011161 15 1 -0.000301361 0.000145520 -0.000022904 16 6 -0.000710441 0.000090489 0.000228479 ------------------------------------------------------------------- Cartesian Forces: Max 0.002951243 RMS 0.000673302 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 25 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000185 at pt 70 Maximum DWI gradient std dev = 0.018311418 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31439 NET REACTION COORDINATE UP TO THIS POINT = 7.85696 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.928966 0.141397 1.262616 2 6 0 1.661991 -1.159411 -0.329140 3 1 0 2.195601 -1.974189 0.122702 4 1 0 1.249079 -1.342567 -1.303097 5 6 0 0.729555 1.159352 -0.277013 6 1 0 0.696801 1.109511 -1.359546 7 1 0 1.207794 2.094177 -0.003021 8 6 0 1.514398 -0.001925 0.279393 9 1 0 -1.928999 0.141060 -1.262612 10 6 0 -0.729760 1.159225 0.277012 11 1 0 -1.208162 2.093967 0.003019 12 1 0 -0.696997 1.109393 1.359545 13 6 0 -1.661784 -1.159703 0.329140 14 1 0 -1.248833 -1.342788 1.303094 15 1 0 -2.195251 -1.974575 -0.122701 16 6 0 -1.514400 -0.002190 -0.279392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 2.072936 0.000000 3 H 2.417892 1.073669 0.000000 4 H 3.040934 1.073608 1.824213 0.000000 5 C 2.201199 2.499763 3.482548 2.753607 0.000000 6 H 3.054702 2.672328 3.735327 2.514137 1.084174 7 H 2.436242 3.301285 4.188457 3.674658 1.085211 8 C 1.076631 1.316005 2.092466 2.090930 1.508022 9 H 4.610929 3.931642 4.837944 3.507559 3.012678 10 C 3.012675 3.385848 4.289502 3.559707 1.560943 11 H 3.903932 4.351158 5.305640 4.421961 2.169486 12 H 2.800373 3.682927 4.405154 4.109620 2.171605 13 C 3.931630 3.388335 3.947837 3.342268 3.385844 14 H 3.507541 3.342262 3.695418 3.609958 3.559700 15 H 4.837934 3.947839 4.397705 3.695427 4.289499 16 C 3.775602 3.380990 4.220731 3.237499 2.526761 6 7 8 9 10 6 H 0.000000 7 H 1.752381 0.000000 8 C 2.142400 2.137150 0.000000 9 H 2.800379 3.903935 3.775607 0.000000 10 C 2.171605 2.169486 2.526761 2.201199 0.000000 11 H 2.540594 2.415964 3.446952 2.436241 1.085211 12 H 3.055507 2.540594 2.700375 3.054701 1.084174 13 C 3.682922 4.351155 3.380984 2.072936 2.499763 14 H 4.109612 4.421955 3.237487 3.040934 2.753607 15 H 4.405149 5.305637 4.220726 2.417892 3.482548 16 C 2.700375 3.446952 3.079912 1.076631 1.508023 11 12 13 14 15 11 H 0.000000 12 H 1.752381 0.000000 13 C 3.301287 2.672329 0.000000 14 H 3.674661 2.514140 1.073608 0.000000 15 H 4.188458 3.735328 1.073669 1.824213 0.000000 16 C 2.137150 2.142400 1.316005 2.090930 2.092466 16 16 C 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8744210 2.8863770 2.0530243 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.3434515800 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 off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 2\chair TS\hessian\ChairTS_OPT_3-21G_guess1.chk" B after Tr= 0.000000 -0.000026 0.000000 Rot= 1.000000 0.000000 0.000068 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723509. 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) = -231.689128917 A.U. after 9 cycles NFock= 9 Conv=0.65D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 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=4699620. 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= 4.20D-02 4.49D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 8.52D-04 6.17D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.09D-05 5.39D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.59D-08 4.12D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.50D-10 3.32D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.76D-12 1.82D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.00D-15 8.60D-09. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 291 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000042591 0.000036942 -0.000024955 2 6 0.002515909 0.000533635 -0.000024092 3 1 0.000252159 0.000129393 0.000015249 4 1 0.000319104 0.000014046 0.000014430 5 6 -0.000215156 -0.000551423 -0.000573729 6 1 -0.000076208 -0.000123008 0.000012119 7 1 -0.000046254 -0.000062358 -0.000151284 8 6 0.000594469 0.000023096 -0.000203175 9 1 0.000042597 0.000036943 0.000024956 10 6 0.000215262 -0.000551406 0.000573739 11 1 0.000046265 -0.000062354 0.000151287 12 1 0.000076231 -0.000122999 -0.000012120 13 6 -0.002516042 0.000533197 0.000024101 14 1 -0.000319120 0.000013994 -0.000014432 15 1 -0.000252184 0.000129347 -0.000015250 16 6 -0.000594440 0.000022955 0.000203157 ------------------------------------------------------------------- Cartesian Forces: Max 0.002516042 RMS 0.000574695 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 26 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000172 at pt 70 Maximum DWI gradient std dev = 0.021421631 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31438 NET REACTION COORDINATE UP TO THIS POINT = 8.17134 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.924785 0.147413 1.264908 2 6 0 1.688928 -1.154881 -0.330338 3 1 0 2.229844 -1.962623 0.125370 4 1 0 1.287002 -1.342620 -1.308136 5 6 0 0.727147 1.153223 -0.282591 6 1 0 0.686963 1.094285 -1.364434 7 1 0 1.205000 2.091553 -0.019859 8 6 0 1.520235 -0.000296 0.278097 9 1 0 -1.924819 0.147077 -1.264905 10 6 0 -0.727350 1.153097 0.282590 11 1 0 -1.205368 2.091342 0.019857 12 1 0 -0.687156 1.094167 1.364433 13 6 0 -1.688722 -1.155178 0.330338 14 1 0 -1.286757 -1.342847 1.308133 15 1 0 -2.229496 -1.963015 -0.125369 16 6 0 -1.520237 -0.000562 -0.278096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 2.072778 0.000000 3 H 2.417407 1.073642 0.000000 4 H 3.040974 1.073722 1.824361 0.000000 5 C 2.200170 2.500930 3.483250 2.755796 0.000000 6 H 3.056503 2.670587 3.734257 2.510322 1.084192 7 H 2.438934 3.296956 4.184224 3.668777 1.085281 8 C 1.076697 1.315947 2.092271 2.091020 1.507968 9 H 4.606453 3.953186 4.862604 3.540742 3.001698 10 C 3.001695 3.397182 4.298537 3.580032 1.560446 11 H 3.889328 4.363204 5.314739 4.446073 2.169367 12 H 2.780016 3.684595 4.403195 4.120419 2.171734 13 C 3.953176 3.441658 4.006137 3.402156 3.397178 14 H 3.540727 3.402150 3.761586 3.670027 3.580025 15 H 4.862595 4.006138 4.466384 3.761594 4.298535 16 C 3.777689 3.410854 4.251538 3.277604 2.526257 6 7 8 9 10 6 H 0.000000 7 H 1.752366 0.000000 8 C 2.142511 2.136348 0.000000 9 H 2.780020 3.889331 3.777694 0.000000 10 C 2.171734 2.169367 2.526257 2.200170 0.000000 11 H 2.547803 2.410696 3.445367 2.438932 1.085281 12 H 3.055310 2.547803 2.692685 3.056502 1.084192 13 C 3.684591 4.363202 3.410848 2.072778 2.500930 14 H 4.120412 4.446068 3.277594 3.040974 2.755796 15 H 4.403192 5.314736 4.251533 2.417407 3.483250 16 C 2.692685 3.445367 3.090925 1.076696 1.507968 11 12 13 14 15 11 H 0.000000 12 H 1.752366 0.000000 13 C 3.296957 2.670588 0.000000 14 H 3.668779 2.510325 1.073722 0.000000 15 H 4.184226 3.734258 1.073642 1.824361 0.000000 16 C 2.136348 2.142512 1.315947 2.091020 2.092271 16 16 C 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9060302 2.8365354 2.0347920 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.9876136219 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 off. 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: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 2\chair TS\hessian\ChairTS_OPT_3-21G_guess1.chk" B after Tr= 0.000000 -0.000013 0.000000 Rot= 1.000000 0.000000 0.000082 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723481. 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) = -231.689507989 A.U. after 9 cycles NFock= 9 Conv=0.77D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 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=4699582. 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= 4.20D-02 4.49D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 8.48D-04 6.10D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.09D-05 5.44D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.57D-08 4.11D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.48D-10 3.24D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.74D-12 1.71D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.92D-15 8.55D-09. InvSVY: IOpt=1 It= 1 EMax= 2.22D-16 Solved reduced A of dimension 290 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000043684 0.000016965 -0.000027188 2 6 0.002123786 0.000513776 -0.000057382 3 1 0.000209127 0.000113330 0.000007234 4 1 0.000278078 0.000027064 0.000017153 5 6 -0.000165429 -0.000470667 -0.000443594 6 1 -0.000057106 -0.000099169 0.000016263 7 1 -0.000040457 -0.000057140 -0.000118103 8 6 0.000492252 -0.000043886 -0.000175756 9 1 0.000043691 0.000016967 0.000027190 10 6 0.000165520 -0.000470655 0.000443603 11 1 0.000040467 -0.000057136 0.000118106 12 1 0.000057124 -0.000099163 -0.000016264 13 6 -0.002123907 0.000513409 0.000057388 14 1 -0.000278094 0.000027018 -0.000017156 15 1 -0.000209149 0.000113292 -0.000007235 16 6 -0.000492218 -0.000044005 0.000175743 ------------------------------------------------------------------- Cartesian Forces: Max 0.002123907 RMS 0.000486001 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000165 at pt 35 Maximum DWI gradient std dev = 0.025042910 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31436 NET REACTION COORDINATE UP TO THIS POINT = 8.48569 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.919554 0.151802 1.267728 2 6 0 1.716016 -1.149889 -0.332259 3 1 0 2.263777 -1.950982 0.126932 4 1 0 1.325941 -1.341034 -1.314304 5 6 0 0.724963 1.147060 -0.287544 6 1 0 0.678258 1.079834 -1.368656 7 1 0 1.202207 2.088575 -0.035021 8 6 0 1.525809 0.000864 0.276973 9 1 0 -1.919587 0.151466 -1.267725 10 6 0 -0.725166 1.146933 0.287543 11 1 0 -1.202574 2.088365 0.035018 12 1 0 -0.678449 1.079717 1.368655 13 6 0 -1.715811 -1.150191 0.332260 14 1 0 -1.325698 -1.341268 1.314302 15 1 0 -2.263431 -1.951381 -0.126930 16 6 0 -1.525811 0.000597 -0.276972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 2.072628 0.000000 3 H 2.416942 1.073614 0.000000 4 H 3.041023 1.073827 1.824481 0.000000 5 C 2.199194 2.502031 3.483906 2.757901 0.000000 6 H 3.058199 2.668843 3.733162 2.506601 1.084207 7 H 2.441891 3.292416 4.179855 3.662526 1.085348 8 C 1.076760 1.315894 2.092084 2.091124 1.507912 9 H 4.600818 3.973189 4.885272 3.572559 2.990921 10 C 2.990918 3.408653 4.307743 3.600407 1.559999 11 H 3.875246 4.374855 5.323567 4.469322 2.169217 12 H 2.760585 3.687509 4.402693 4.132298 2.171888 13 C 3.973181 3.495573 4.064548 3.464080 3.408650 14 H 3.572546 3.464075 3.829612 3.733732 3.600402 15 H 4.885265 4.064548 4.534320 3.829618 4.307741 16 C 3.778822 3.440366 4.281678 3.317909 2.525959 6 7 8 9 10 6 H 0.000000 7 H 1.752331 0.000000 8 C 2.142571 2.135555 0.000000 9 H 2.760589 3.875248 3.778826 0.000000 10 C 2.171888 2.169217 2.525959 2.199195 0.000000 11 H 2.554401 2.405800 3.443875 2.441890 1.085348 12 H 3.055082 2.554401 2.685972 3.058198 1.084207 13 C 3.687505 4.374852 3.440361 2.072628 2.502031 14 H 4.132292 4.469318 3.317900 3.041023 2.757901 15 H 4.402690 5.323565 4.281675 2.416942 3.483906 16 C 2.685972 3.443875 3.101489 1.076760 1.507912 11 12 13 14 15 11 H 0.000000 12 H 1.752331 0.000000 13 C 3.292417 2.668844 0.000000 14 H 3.662528 2.506603 1.073827 0.000000 15 H 4.179856 3.733163 1.073614 1.824481 0.000000 16 C 2.135555 2.142572 1.315894 2.091124 2.092084 16 16 C 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9392583 2.7874828 2.0167376 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.6378012861 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 off. 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: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 2\chair TS\hessian\ChairTS_OPT_3-21G_guess1.chk" B after Tr= 0.000000 0.000007 0.000000 Rot= 1.000000 0.000000 0.000098 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723397. 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) = -231.689825933 A.U. after 9 cycles NFock= 9 Conv=0.94D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 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=4699476. 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= 4.21D-02 4.49D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 8.45D-04 6.19D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-05 5.49D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.55D-08 4.09D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.46D-10 3.16D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.72D-12 1.59D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.85D-15 8.50D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 290 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000045068 -0.000002510 -0.000030263 2 6 0.001771174 0.000497035 -0.000090587 3 1 0.000171641 0.000097067 0.000000117 4 1 0.000241339 0.000039998 0.000020763 5 6 -0.000119450 -0.000394845 -0.000323171 6 1 -0.000040016 -0.000076845 0.000016711 7 1 -0.000033154 -0.000049634 -0.000086876 8 6 0.000399802 -0.000110037 -0.000148662 9 1 0.000045077 -0.000002508 0.000030266 10 6 0.000119526 -0.000394838 0.000323178 11 1 0.000033162 -0.000049631 0.000086878 12 1 0.000040030 -0.000076841 -0.000016712 13 6 -0.001771286 0.000496731 0.000090591 14 1 -0.000241356 0.000039959 -0.000020767 15 1 -0.000171660 0.000097036 -0.000000118 16 6 -0.000399762 -0.000110136 0.000148653 ------------------------------------------------------------------- Cartesian Forces: Max 0.001771286 RMS 0.000407330 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 28 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000181 at pt 39 Maximum DWI gradient std dev = 0.029776685 at pt 96 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31432 NET REACTION COORDINATE UP TO THIS POINT = 8.80001 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.912870 0.154015 1.271306 2 6 0 1.743230 -1.144368 -0.335142 3 1 0 2.297227 -1.939411 0.127008 4 1 0 1.366103 -1.337337 -1.321987 5 6 0 0.723089 1.140942 -0.291676 6 1 0 0.671042 1.066545 -1.372089 7 1 0 1.199541 2.085244 -0.047922 8 6 0 1.530972 0.001391 0.276111 9 1 0 -1.912902 0.153680 -1.271304 10 6 0 -0.723290 1.140816 0.291675 11 1 0 -1.199908 2.085034 0.047920 12 1 0 -0.671230 1.066430 1.372089 13 6 0 -1.743026 -1.144675 0.335142 14 1 0 -1.365861 -1.337578 1.321985 15 1 0 -2.296884 -1.939815 -0.127007 16 6 0 -1.530974 0.001123 -0.276110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 2.072499 0.000000 3 H 2.416522 1.073586 0.000000 4 H 3.041093 1.073929 1.824574 0.000000 5 C 2.198299 2.503043 3.484506 2.759868 0.000000 6 H 3.059802 2.667018 3.731962 2.502852 1.084222 7 H 2.445168 3.287627 4.175328 3.655823 1.085416 8 C 1.076825 1.315846 2.091911 2.091241 1.507857 9 H 4.593625 3.991069 4.905251 3.602439 2.980404 10 C 2.980401 3.420335 4.317226 3.620871 1.559587 11 H 3.861980 4.386096 5.332201 4.491512 2.168998 12 H 2.742304 3.692138 4.404207 4.145703 2.172047 13 C 3.991062 3.550108 4.122933 3.528439 3.420332 14 H 3.602429 3.528435 3.899794 3.801870 3.620867 15 H 4.905245 4.122933 4.601128 3.899799 4.317224 16 C 3.778615 3.469300 4.310835 3.358330 2.525911 6 7 8 9 10 6 H 0.000000 7 H 1.752278 0.000000 8 C 2.142568 2.134780 0.000000 9 H 2.742307 3.861982 3.778618 0.000000 10 C 2.172047 2.168998 2.525911 2.198299 0.000000 11 H 2.560117 2.401363 3.442578 2.445167 1.085416 12 H 3.054866 2.560117 2.680516 3.059801 1.084222 13 C 3.692135 4.386094 3.469297 2.072499 2.503043 14 H 4.145699 4.491508 3.358323 3.041093 2.759868 15 H 4.404205 5.332199 4.310832 2.416522 3.484506 16 C 2.680516 3.442578 3.111344 1.076825 1.507857 11 12 13 14 15 11 H 0.000000 12 H 1.752278 0.000000 13 C 3.287628 2.667019 0.000000 14 H 3.655825 2.502853 1.073929 0.000000 15 H 4.175329 3.731963 1.073586 1.824574 0.000000 16 C 2.134780 2.142568 1.315846 2.091241 2.091911 16 16 C 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9740003 2.7393360 1.9989323 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.2945610895 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 off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.03D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 2\chair TS\hessian\ChairTS_OPT_3-21G_guess1.chk" B after Tr= 0.000000 0.000035 0.000000 Rot= 1.000000 0.000000 0.000119 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723369. 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) = -231.690090128 A.U. after 10 cycles NFock= 10 Conv=0.19D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699438. 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= 4.22D-02 4.49D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 8.41D-04 6.28D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-05 5.53D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.54D-08 4.15D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.45D-10 3.08D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.71D-12 1.52D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.79D-15 8.63D-09. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 289 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000047762 -0.000021740 -0.000036308 2 6 0.001456590 0.000485127 -0.000119999 3 1 0.000139572 0.000080499 -0.000005301 4 1 0.000209834 0.000053274 0.000027678 5 6 -0.000079439 -0.000324633 -0.000217460 6 1 -0.000025643 -0.000056640 0.000014075 7 1 -0.000024801 -0.000040331 -0.000058859 8 6 0.000316292 -0.000175368 -0.000124283 9 1 0.000047773 -0.000021737 0.000036312 10 6 0.000079501 -0.000324630 0.000217465 11 1 0.000024808 -0.000040329 0.000058860 12 1 0.000025654 -0.000056638 -0.000014076 13 6 -0.001456694 0.000484880 0.000120001 14 1 -0.000209852 0.000053241 -0.000027683 15 1 -0.000139588 0.000080474 0.000005300 16 6 -0.000316246 -0.000175450 0.000124277 ------------------------------------------------------------------- Cartesian Forces: Max 0.001456694 RMS 0.000339370 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000164 at pt 55 Maximum DWI gradient std dev = 0.037022224 at pt 144 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31426 NET REACTION COORDINATE UP TO THIS POINT = 9.11428 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.904172 0.153403 1.275890 2 6 0 1.770452 -1.138261 -0.339221 3 1 0 2.329850 -1.928113 0.125250 4 1 0 1.407675 -1.330994 -1.331587 5 6 0 0.721608 1.134991 -0.294793 6 1 0 0.665664 1.054872 -1.374622 7 1 0 1.197176 2.081576 -0.057952 8 6 0 1.535498 0.001097 0.275600 9 1 0 -1.904203 0.153069 -1.275889 10 6 0 -0.721809 1.134864 0.294793 11 1 0 -1.197542 2.081367 0.057950 12 1 0 -0.665850 1.054757 1.374621 13 6 0 -1.770250 -1.138573 0.339221 14 1 0 -1.407436 -1.331242 1.331587 15 1 0 -2.329509 -1.928523 -0.125249 16 6 0 -1.535499 0.000828 -0.275600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 2.072405 0.000000 3 H 2.416171 1.073557 0.000000 4 H 3.041198 1.074032 1.824646 0.000000 5 C 2.197503 2.503941 3.485036 2.761650 0.000000 6 H 3.061333 2.665041 3.730593 2.498958 1.084241 7 H 2.448843 3.282546 4.170626 3.648574 1.085487 8 C 1.076893 1.315806 2.091758 2.091377 1.507806 9 H 4.584245 4.005992 4.921556 3.629612 2.970119 10 C 2.970117 3.432264 4.327030 3.641465 1.559187 11 H 3.849812 4.396900 5.340688 4.512446 2.168685 12 H 2.725289 3.698939 4.408249 4.161115 2.172193 13 C 4.005986 3.605115 4.180906 3.595530 3.432262 14 H 3.629604 3.595526 3.972255 3.875222 3.641462 15 H 4.921551 4.180906 4.666088 3.972259 4.327029 16 C 3.776472 3.497268 4.338480 3.398696 2.526109 6 7 8 9 10 6 H 0.000000 7 H 1.752212 0.000000 8 C 2.142495 2.134037 0.000000 9 H 2.725292 3.849813 3.776474 0.000000 10 C 2.172193 2.168685 2.526109 2.197503 0.000000 11 H 2.564661 2.397520 3.441569 2.448842 1.085487 12 H 3.054712 2.564661 2.676561 3.061333 1.084241 13 C 3.698937 4.396899 3.497265 2.072405 2.503941 14 H 4.161111 4.512444 3.398690 3.041198 2.761649 15 H 4.408247 5.340686 4.338478 2.416171 3.485036 16 C 2.676561 3.441569 3.120071 1.076893 1.507806 11 12 13 14 15 11 H 0.000000 12 H 1.752212 0.000000 13 C 3.282547 2.665042 0.000000 14 H 3.648576 2.498959 1.074032 0.000000 15 H 4.170627 3.730594 1.073557 1.824646 0.000000 16 C 2.134037 2.142495 1.315806 2.091377 2.091758 16 16 C 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0099926 2.6924269 1.9815444 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.9605659498 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 off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.02D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 2\chair TS\hessian\ChairTS_OPT_3-21G_guess1.chk" B after Tr= 0.000000 0.000069 0.000000 Rot= 1.000000 0.000000 0.000145 0.000000 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723225. 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) = -231.690308485 A.U. after 10 cycles NFock= 10 Conv=0.20D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699248. 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= 4.22D-02 4.48D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 8.39D-04 6.37D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-05 5.57D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.53D-08 4.27D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.44D-10 3.00D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.70D-12 1.55D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.75D-15 8.71D-09. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 289 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000052327 -0.000040954 -0.000048302 2 6 0.001180160 0.000479477 -0.000142962 3 1 0.000112962 0.000063820 -0.000008831 4 1 0.000184393 0.000067352 0.000041113 5 6 -0.000046782 -0.000260942 -0.000129353 6 1 -0.000014263 -0.000039019 0.000009558 7 1 -0.000016202 -0.000030104 -0.000034934 8 6 0.000243839 -0.000239476 -0.000104451 9 1 0.000052340 -0.000040949 0.000048307 10 6 0.000046832 -0.000260942 0.000129357 11 1 0.000016207 -0.000030103 0.000034935 12 1 0.000014271 -0.000039018 -0.000009559 13 6 -0.001180257 0.000479280 0.000142962 14 1 -0.000184412 0.000067323 -0.000041120 15 1 -0.000112975 0.000063799 0.000008831 16 6 -0.000243786 -0.000239542 0.000104447 ------------------------------------------------------------------- Cartesian Forces: Max 0.001180257 RMS 0.000283282 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000172 at pt 63 Maximum DWI gradient std dev = 0.049435109 at pt 144 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31418 NET REACTION COORDINATE UP TO THIS POINT = 9.42846 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.892873 0.149311 1.281665 2 6 0 1.797446 -1.131538 -0.344674 3 1 0 2.361141 -1.917347 0.121387 4 1 0 1.450711 -1.321501 -1.343406 5 6 0 0.720597 1.129356 -0.296723 6 1 0 0.662433 1.045308 -1.376162 7 1 0 1.195301 2.077612 -0.064521 8 6 0 1.539113 -0.000209 0.275506 9 1 0 -1.892903 0.148979 -1.281664 10 6 0 -0.720796 1.129230 0.296723 11 1 0 -1.195666 2.077402 0.064519 12 1 0 -0.662617 1.045193 1.376162 13 6 0 -1.797246 -1.131855 0.344674 14 1 0 -1.450474 -1.321757 1.343405 15 1 0 -2.360802 -1.917763 -0.121386 16 6 0 -1.539114 -0.000479 -0.275506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 2.072356 0.000000 3 H 2.415905 1.073527 0.000000 4 H 3.041348 1.074140 1.824701 0.000000 5 C 2.196823 2.504705 3.485485 2.763206 0.000000 6 H 3.062816 2.662871 3.729020 2.494843 1.084267 7 H 2.452992 3.277150 4.165747 3.640708 1.085565 8 C 1.076967 1.315775 2.091627 2.091531 1.507757 9 H 4.571953 4.017008 4.933066 3.653200 2.960004 10 C 2.960003 3.444416 4.337131 3.662177 1.558779 11 H 3.839018 4.407206 5.349031 4.531899 2.168260 12 H 2.709625 3.708281 4.415226 4.178928 2.172305 13 C 4.017003 3.660193 4.237810 3.665351 3.444415 14 H 3.653194 3.665349 4.046785 3.954217 3.662175 15 H 4.933062 4.237811 4.728180 4.046788 4.337130 16 C 3.771705 3.523736 4.363931 3.438686 2.526514 6 7 8 9 10 6 H 0.000000 7 H 1.752143 0.000000 8 C 2.142354 2.133346 0.000000 9 H 2.709627 3.839019 3.771706 0.000000 10 C 2.172305 2.168260 2.526514 2.196823 0.000000 11 H 2.567745 2.394447 3.440931 2.452991 1.085565 12 H 3.054676 2.567745 2.674308 3.062815 1.084267 13 C 3.708279 4.407204 3.523734 2.072356 2.504705 14 H 4.178926 4.531897 3.438682 3.041348 2.763206 15 H 4.415224 5.349030 4.363929 2.415905 3.485484 16 C 2.674309 3.440931 3.127155 1.076967 1.507757 11 12 13 14 15 11 H 0.000000 12 H 1.752142 0.000000 13 C 3.277150 2.662872 0.000000 14 H 3.640709 2.494843 1.074140 0.000000 15 H 4.165747 3.729020 1.073527 1.824701 0.000000 16 C 2.133346 2.142354 1.315775 2.091532 2.091627 16 16 C 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0467900 2.6472924 1.9648251 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.6404020042 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 off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.02D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 2\chair TS\hessian\ChairTS_OPT_3-21G_guess1.chk" B after Tr= 0.000000 0.000107 0.000000 Rot= 1.000000 0.000000 0.000175 0.000000 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723195. 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) = -231.690489348 A.U. after 10 cycles NFock= 10 Conv=0.20D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699206. 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= 4.23D-02 4.47D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 8.37D-04 6.45D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-05 5.61D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.52D-08 4.39D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.44D-10 2.91D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.69D-12 1.58D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.72D-15 8.75D-09. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 290 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000058884 -0.000060024 -0.000069340 2 6 0.000943003 0.000480152 -0.000158279 3 1 0.000091659 0.000047720 -0.000011051 4 1 0.000165494 0.000082350 0.000064274 5 6 -0.000021902 -0.000204651 -0.000059950 6 1 -0.000005702 -0.000024361 0.000005099 7 1 -0.000008525 -0.000020411 -0.000015731 8 6 0.000185916 -0.000300652 -0.000089917 9 1 0.000058900 -0.000060018 0.000069346 10 6 0.000021942 -0.000204654 0.000059953 11 1 0.000008528 -0.000020410 0.000015732 12 1 0.000005707 -0.000024360 -0.000005100 13 6 -0.000943096 0.000479997 0.000158279 14 1 -0.000165514 0.000082325 -0.000064282 15 1 -0.000091669 0.000047703 0.000011051 16 6 -0.000185857 -0.000300706 0.000089915 ------------------------------------------------------------------- Cartesian Forces: Max 0.000943096 RMS 0.000240333 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000174 at pt 83 Maximum DWI gradient std dev = 0.070799127 at pt 192 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31410 NET REACTION COORDINATE UP TO THIS POINT = 9.74256 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.878573 0.141266 1.288638 2 6 0 1.823879 -1.124224 -0.351544 3 1 0 2.390545 -1.907378 0.115319 4 1 0 1.495007 -1.308545 -1.357474 5 6 0 0.720099 1.124193 -0.297362 6 1 0 0.661526 1.038272 -1.376669 7 1 0 1.194079 2.073414 -0.067220 8 6 0 1.541580 -0.002663 0.275842 9 1 0 -1.878600 0.140936 -1.288637 10 6 0 -0.720297 1.124067 0.297362 11 1 0 -1.194444 2.073204 0.067218 12 1 0 -0.661709 1.038157 1.376669 13 6 0 -1.823680 -1.124546 0.351544 14 1 0 -1.494774 -1.308808 1.357473 15 1 0 -2.390208 -1.907799 -0.115318 16 6 0 -1.541580 -0.002934 -0.275842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 2.072354 0.000000 3 H 2.415727 1.073499 0.000000 4 H 3.041542 1.074256 1.824748 0.000000 5 C 2.196270 2.505324 3.485845 2.764513 0.000000 6 H 3.064259 2.660515 3.727249 2.490504 1.084305 7 H 2.457656 3.271449 4.160715 3.632211 1.085653 8 C 1.077049 1.315753 2.091518 2.091702 1.507713 9 H 4.556170 4.023323 4.938853 3.672459 2.950026 10 C 2.950025 3.456692 4.347428 3.682886 1.558344 11 H 3.829841 4.416921 5.357190 4.549628 2.167721 12 H 2.695402 3.720317 4.425317 4.199282 2.172366 13 C 4.023320 3.714704 4.292822 3.737417 3.456691 14 H 3.672454 3.737415 4.122734 4.038530 3.682884 15 H 4.938851 4.292822 4.786313 4.122736 4.347427 16 C 3.763752 3.548146 4.386515 3.477845 2.527067 6 7 8 9 10 6 H 0.000000 7 H 1.752081 0.000000 8 C 2.142157 2.132731 0.000000 9 H 2.695403 3.829842 3.763754 0.000000 10 C 2.172366 2.167721 2.527067 2.196270 0.000000 11 H 2.569148 2.392304 3.440723 2.457655 1.085653 12 H 3.054802 2.569147 2.673874 3.064259 1.084305 13 C 3.720316 4.416920 3.548144 2.072354 2.505324 14 H 4.199280 4.549627 3.477842 3.041542 2.764513 15 H 4.425316 5.357190 4.386514 2.415727 3.485845 16 C 2.673874 3.440723 3.132128 1.077049 1.507713 11 12 13 14 15 11 H 0.000000 12 H 1.752081 0.000000 13 C 3.271449 2.660515 0.000000 14 H 3.632212 2.490504 1.074256 0.000000 15 H 4.160715 3.727249 1.073499 1.824748 0.000000 16 C 2.132731 2.142157 1.315753 2.091702 2.091518 16 16 C 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0838350 2.6045664 1.9490509 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.3395550751 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 off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.01D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 2\chair TS\hessian\ChairTS_OPT_3-21G_guess1.chk" B after Tr= 0.000000 0.000148 0.000000 Rot= 1.000000 0.000000 0.000208 0.000000 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723108. 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) = -231.690641066 A.U. after 10 cycles NFock= 10 Conv=0.21D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699090. 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= 4.23D-02 4.47D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 8.36D-04 6.53D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-05 5.65D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.53D-08 4.48D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.44D-10 2.82D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.69D-12 1.60D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.70D-15 8.73D-09. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 289 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000066950 -0.000078031 -0.000100596 2 6 0.000746329 0.000484648 -0.000166310 3 1 0.000074928 0.000033436 -0.000013079 4 1 0.000152778 0.000097497 0.000098165 5 6 -0.000004184 -0.000156335 -0.000008940 6 1 0.000000582 -0.000012935 0.000003077 7 1 -0.000003147 -0.000013235 -0.000001639 8 6 0.000144805 -0.000354946 -0.000080221 9 1 0.000066968 -0.000078023 0.000100604 10 6 0.000004214 -0.000156339 0.000008942 11 1 0.000003149 -0.000013234 0.000001640 12 1 -0.000000579 -0.000012936 -0.000003078 13 6 -0.000746419 0.000484527 0.000166310 14 1 -0.000152800 0.000097474 -0.000098174 15 1 -0.000074935 0.000033422 0.000013079 16 6 -0.000144739 -0.000354989 0.000080221 ------------------------------------------------------------------- Cartesian Forces: Max 0.000746419 RMS 0.000210944 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000195 at pt 95 Maximum DWI gradient std dev = 0.103868932 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31406 NET REACTION COORDINATE UP TO THIS POINT = 10.05662 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.861242 0.129189 1.296568 2 6 0 1.849424 -1.116398 -0.359684 3 1 0 2.417654 -1.898376 0.107190 4 1 0 1.540129 -1.292152 -1.373452 5 6 0 0.720104 1.119606 -0.296734 6 1 0 0.662885 1.033941 -1.376184 7 1 0 1.193584 2.069051 -0.066017 8 6 0 1.542783 -0.006287 0.276546 9 1 0 -1.861267 0.128861 -1.296567 10 6 0 -0.720301 1.119479 0.296733 11 1 0 -1.193948 2.068841 0.066016 12 1 0 -0.663068 1.033825 1.376184 13 6 0 -1.849226 -1.116724 0.359684 14 1 0 -1.539900 -1.292423 1.373452 15 1 0 -2.417319 -1.898802 -0.107189 16 6 0 -1.542782 -0.006559 -0.276546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 2.072389 0.000000 3 H 2.415623 1.073473 0.000000 4 H 3.041764 1.074374 1.824789 0.000000 5 C 2.195844 2.505801 3.486122 2.765563 0.000000 6 H 3.065655 2.658026 3.725331 2.486015 1.084355 7 H 2.462818 3.265494 4.155577 3.623143 1.085753 8 C 1.077132 1.315737 2.091430 2.091877 1.507676 9 H 4.536675 4.024630 4.938561 3.687097 2.940189 10 C 2.940189 3.468936 4.357767 3.703381 1.557873 11 H 3.822394 4.425955 5.365088 4.565470 2.167078 12 H 2.682694 3.734877 4.438355 4.221936 2.172366 13 C 4.024628 3.767957 4.345227 3.810809 3.468935 14 H 3.687094 3.810808 4.199146 4.126992 3.703379 15 H 4.938559 4.345227 4.839723 4.199148 4.357767 16 C 3.752399 3.570114 4.405823 3.515721 2.527708 6 7 8 9 10 6 H 0.000000 7 H 1.752036 0.000000 8 C 2.141918 2.132210 0.000000 9 H 2.682695 3.822394 3.752400 0.000000 10 C 2.172366 2.167078 2.527708 2.195845 0.000000 11 H 2.568811 2.391180 3.440956 2.462817 1.085753 12 H 3.055107 2.568811 2.675222 3.065655 1.084355 13 C 3.734876 4.425955 3.570113 2.072389 2.505801 14 H 4.221934 4.565469 3.515719 3.041764 2.765563 15 H 4.438354 5.365088 4.405822 2.415623 3.486121 16 C 2.675222 3.440956 3.134745 1.077132 1.507676 11 12 13 14 15 11 H 0.000000 12 H 1.752036 0.000000 13 C 3.265494 2.658027 0.000000 14 H 3.623143 2.486016 1.074374 0.000000 15 H 4.155578 3.725331 1.073473 1.824789 0.000000 16 C 2.132210 2.141918 1.315737 2.091877 2.091430 16 16 C 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1206591 2.5647485 1.9344202 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.0625228517 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 off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.98D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 2\chair TS\hessian\ChairTS_OPT_3-21G_guess1.chk" B after Tr= 0.000000 0.000188 0.000000 Rot= 1.000000 0.000000 0.000238 0.000000 Ang= -0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723052. 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) = -231.690771242 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699022. 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= 4.24D-02 4.46D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 8.35D-04 6.62D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.09D-05 5.68D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.55D-08 4.56D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.45D-10 2.74D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.69D-12 1.62D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.69D-15 8.67D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 290 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000075157 -0.000093257 -0.000139325 2 6 0.000589960 0.000488578 -0.000168405 3 1 0.000061650 0.000022296 -0.000015904 4 1 0.000144613 0.000110981 0.000139613 5 6 0.000007785 -0.000116242 0.000025435 6 1 0.000005250 -0.000004749 0.000005104 7 1 -0.000000954 -0.000010139 0.000007426 8 6 0.000119629 -0.000397388 -0.000074192 9 1 0.000075176 -0.000093247 0.000139332 10 6 -0.000007763 -0.000116247 -0.000025433 11 1 0.000000955 -0.000010139 -0.000007426 12 1 -0.000005249 -0.000004750 -0.000005104 13 6 -0.000590048 0.000488483 0.000168404 14 1 -0.000144637 0.000110958 -0.000139621 15 1 -0.000061655 0.000022285 0.000015904 16 6 -0.000119558 -0.000397423 0.000074192 ------------------------------------------------------------------- Cartesian Forces: Max 0.000590048 RMS 0.000193472 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000235 at pt 15 Maximum DWI gradient std dev = 0.147091476 at pt 283 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31409 NET REACTION COORDINATE UP TO THIS POINT = 10.37071 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.841236 0.113439 1.305021 2 6 0 1.873900 -1.108162 -0.368788 3 1 0 2.442391 -1.890350 0.097367 4 1 0 1.585592 -1.272691 -1.390711 5 6 0 0.720541 1.115602 -0.295003 6 1 0 0.666203 1.032151 -1.374836 7 1 0 1.193766 2.064575 -0.061327 8 6 0 1.542782 -0.010976 0.277486 9 1 0 -1.841257 0.113114 -1.305020 10 6 0 -0.720738 1.115475 0.295003 11 1 0 -1.194129 2.064365 0.061326 12 1 0 -0.666385 1.032035 1.374836 13 6 0 -1.873704 -1.108492 0.368788 14 1 0 -1.585367 -1.272971 1.390711 15 1 0 -2.442058 -1.890780 -0.097366 16 6 0 -1.542780 -0.011248 -0.277486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 2.072441 0.000000 3 H 2.415571 1.073453 0.000000 4 H 3.041986 1.074485 1.824824 0.000000 5 C 2.195533 2.506153 3.486326 2.766375 0.000000 6 H 3.066980 2.655486 3.723337 2.481497 1.084415 7 H 2.468411 3.259352 4.150383 3.613604 1.085862 8 C 1.077210 1.315723 2.091360 2.092042 1.507647 9 H 4.513653 4.021248 4.932565 3.697444 2.930516 10 C 2.930516 3.480995 4.368001 3.723456 1.557367 11 H 3.816586 4.434267 5.372648 4.579433 2.166353 12 H 2.671490 3.751495 4.453847 4.246341 2.172305 13 C 4.021247 3.819497 4.394730 3.884524 3.480994 14 H 3.697442 3.884524 4.275129 4.217972 3.723455 15 H 4.932564 4.394730 4.888329 4.275130 4.368000 16 C 3.737839 3.589605 4.421892 3.552073 2.528383 6 7 8 9 10 6 H 0.000000 7 H 1.752007 0.000000 8 C 2.141652 2.131787 0.000000 9 H 2.671490 3.816587 3.737839 0.000000 10 C 2.172305 2.166353 2.528383 2.195533 0.000000 11 H 2.566878 2.391043 3.441576 2.468411 1.085862 12 H 3.055567 2.566878 2.678146 3.066980 1.084415 13 C 3.751495 4.434267 3.589604 2.072441 2.506153 14 H 4.246340 4.579432 3.552072 3.041986 2.766375 15 H 4.453846 5.372648 4.421892 2.415571 3.486326 16 C 2.678146 3.441576 3.135074 1.077210 1.507647 11 12 13 14 15 11 H 0.000000 12 H 1.752007 0.000000 13 C 3.259352 2.655486 0.000000 14 H 3.613605 2.481497 1.074485 0.000000 15 H 4.150383 3.723337 1.073453 1.824824 0.000000 16 C 2.131787 2.141652 1.315723 2.092042 2.091360 16 16 C 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1571143 2.5279773 1.9209627 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.8109620904 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 off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.87D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 2\chair TS\hessian\ChairTS_OPT_3-21G_guess1.chk" B after Tr= 0.000000 0.000223 0.000000 Rot= 1.000000 0.000000 0.000262 0.000000 Ang= -0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723022. 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) = -231.690885994 A.U. after 10 cycles NFock= 10 Conv=0.25D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698980. 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= 4.25D-02 4.45D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 8.36D-04 6.70D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.09D-05 5.74D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.57D-08 4.63D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.46D-10 2.65D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.69D-12 1.64D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.70D-15 8.57D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 291 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000081625 -0.000104076 -0.000179565 2 6 0.000470762 0.000488488 -0.000165927 3 1 0.000050919 0.000014879 -0.000019645 4 1 0.000138522 0.000120845 0.000182211 5 6 0.000015601 -0.000084412 0.000046302 6 1 0.000008757 0.000000577 0.000010755 7 1 -0.000001647 -0.000011072 0.000012250 8 6 0.000106719 -0.000425163 -0.000070870 9 1 0.000081646 -0.000104064 0.000179571 10 6 -0.000015585 -0.000084417 -0.000046301 11 1 0.000001649 -0.000011072 -0.000012250 12 1 -0.000008757 0.000000575 -0.000010755 13 6 -0.000470849 0.000488413 0.000165926 14 1 -0.000138546 0.000120823 -0.000182218 15 1 -0.000050922 0.000014870 0.000019645 16 6 -0.000106643 -0.000425193 0.000070871 ------------------------------------------------------------------- Cartesian Forces: Max 0.000488488 RMS 0.000184263 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000314 at pt 17 Maximum DWI gradient std dev = 0.194284152 at pt 279 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31417 NET REACTION COORDINATE UP TO THIS POINT = 10.68488 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.819114 0.094644 1.313507 2 6 0 1.897331 -1.099603 -0.378502 3 1 0 2.465014 -1.883154 0.086308 4 1 0 1.631047 -1.250708 -1.408545 5 6 0 0.721306 1.112099 -0.292420 6 1 0 0.671026 1.032482 -1.372804 7 1 0 1.194492 2.060003 -0.053848 8 6 0 1.541767 -0.016546 0.278502 9 1 0 -1.819131 0.094324 -1.313507 10 6 0 -0.721502 1.111972 0.292419 11 1 0 -1.194854 2.059792 0.053847 12 1 0 -0.671207 1.032365 1.372803 13 6 0 -1.897137 -1.099937 0.378503 14 1 0 -1.630826 -1.250995 1.408545 15 1 0 -2.464682 -1.883588 -0.086308 16 6 0 -1.541764 -0.016817 -0.278501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 2.072496 0.000000 3 H 2.415552 1.073436 0.000000 4 H 3.042188 1.074583 1.824849 0.000000 5 C 2.195312 2.506406 3.486473 2.766988 0.000000 6 H 3.068210 2.652970 3.721335 2.477070 1.084480 7 H 2.474358 3.253074 4.145160 3.603691 1.085976 8 C 1.077275 1.315710 2.091303 2.092189 1.507629 9 H 4.487541 4.013949 4.921768 3.704305 2.921011 10 C 2.921011 3.492776 4.378029 3.742997 1.556834 11 H 3.812159 4.441882 5.379825 4.591702 2.165570 12 H 2.661679 3.769582 4.471152 4.271849 2.172192 13 C 4.013948 3.869244 4.441527 3.957822 3.492776 14 H 3.704303 3.957822 4.350154 4.309967 3.742996 15 H 4.921767 4.441527 4.932716 4.350155 4.378029 16 C 3.720539 3.606910 4.435151 3.586951 2.529057 6 7 8 9 10 6 H 0.000000 7 H 1.751987 0.000000 8 C 2.141369 2.131457 0.000000 9 H 2.661679 3.812159 3.720540 0.000000 10 C 2.172192 2.165570 2.529057 2.195312 0.000000 11 H 2.563632 2.391772 3.442491 2.474357 1.085976 12 H 3.056133 2.563632 2.682343 3.068210 1.084480 13 C 3.769582 4.441882 3.606909 2.072496 2.506406 14 H 4.271849 4.591701 3.586950 3.042188 2.766988 15 H 4.471152 5.379825 4.435150 2.415552 3.486473 16 C 2.682343 3.442491 3.133435 1.077275 1.507629 11 12 13 14 15 11 H 0.000000 12 H 1.751987 0.000000 13 C 3.253074 2.652970 0.000000 14 H 3.603691 2.477070 1.074583 0.000000 15 H 4.145160 3.721335 1.073436 1.824849 0.000000 16 C 2.131457 2.141369 1.315710 2.092189 2.091303 16 16 C 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1934337 2.4940021 1.9085388 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.5833265040 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 off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.76D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 2\chair TS\hessian\ChairTS_OPT_3-21G_guess1.chk" B after Tr= 0.000000 0.000250 0.000000 Rot= 1.000000 0.000000 0.000279 0.000000 Ang= -0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722874. 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) = -231.690989675 A.U. after 10 cycles NFock= 10 Conv=0.25D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698782. 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= 4.25D-02 4.44D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 8.36D-04 6.79D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-05 5.83D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.60D-08 4.68D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.47D-10 2.57D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.70D-12 1.66D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.71D-15 8.66D-09. InvSVY: IOpt=1 It= 1 EMax= 2.50D-16 Solved reduced A of dimension 291 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000084987 -0.000109983 -0.000215802 2 6 0.000382395 0.000483878 -0.000159810 3 1 0.000042312 0.000010690 -0.000023644 4 1 0.000132384 0.000126205 0.000220238 5 6 0.000020518 -0.000060449 0.000057443 6 1 0.000011282 0.000003704 0.000018023 7 1 -0.000003997 -0.000014487 0.000014092 8 6 0.000101806 -0.000439502 -0.000069843 9 1 0.000085009 -0.000109970 0.000215807 10 6 -0.000020506 -0.000060454 -0.000057442 11 1 0.000004000 -0.000014487 -0.000014092 12 1 -0.000011283 0.000003702 -0.000018023 13 6 -0.000382480 0.000483816 0.000159809 14 1 -0.000132408 0.000126183 -0.000220243 15 1 -0.000042314 0.000010682 0.000023644 16 6 -0.000101729 -0.000439527 0.000069843 ------------------------------------------------------------------- Cartesian Forces: Max 0.000483878 RMS 0.000179454 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000368 at pt 21 Maximum DWI gradient std dev = 0.238832676 at pt 275 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31426 NET REACTION COORDINATE UP TO THIS POINT = 10.99915 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.795447 0.073468 1.321604 2 6 0 1.919882 -1.090775 -0.388516 3 1 0 2.485957 -1.876567 0.074432 4 1 0 1.676332 -1.226734 -1.426352 5 6 0 0.722291 1.108972 -0.289238 6 1 0 0.676894 1.034429 -1.370265 7 1 0 1.195603 2.055325 -0.044326 8 6 0 1.539973 -0.022804 0.279447 9 1 0 -1.795460 0.073152 -1.321604 10 6 0 -0.722486 1.108845 0.289237 11 1 0 -1.195965 2.055114 0.044325 12 1 0 -0.677076 1.034310 1.370264 13 6 0 -1.919689 -1.091113 0.388516 14 1 0 -1.676115 -1.227029 1.426352 15 1 0 -2.485626 -1.877005 -0.074431 16 6 0 -1.539969 -0.023075 -0.279447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 2.072548 0.000000 3 H 2.415550 1.073421 0.000000 4 H 3.042364 1.074665 1.824864 0.000000 5 C 2.195164 2.506584 3.486577 2.767444 0.000000 6 H 3.069326 2.650536 3.719376 2.472828 1.084545 7 H 2.480591 3.246689 4.139914 3.593467 1.086089 8 C 1.077324 1.315700 2.091257 2.092317 1.507621 9 H 4.458830 4.003641 4.907225 3.708641 2.911662 10 C 2.911662 3.504252 4.387817 3.761981 1.556282 11 H 3.808794 4.448873 5.386611 4.602554 2.164753 12 H 2.653103 3.788599 4.489674 4.297896 2.172038 13 C 4.003641 3.917408 4.486124 4.030323 3.504252 14 H 3.708640 4.030323 4.424074 4.401911 3.761981 15 H 4.907224 4.486124 4.973812 4.424075 4.387816 16 C 3.701038 3.622491 4.446205 3.620604 2.529712 6 7 8 9 10 6 H 0.000000 7 H 1.751971 0.000000 8 C 2.141073 2.131205 0.000000 9 H 2.653103 3.808794 3.701038 0.000000 10 C 2.172038 2.164753 2.529712 2.195164 0.000000 11 H 2.559387 2.393211 3.443600 2.480591 1.086089 12 H 3.056752 2.559387 2.687504 3.069326 1.084545 13 C 3.788599 4.448873 3.622491 2.072548 2.506584 14 H 4.297896 4.602554 3.620604 3.042364 2.767444 15 H 4.489673 5.386611 4.446205 2.415550 3.486577 16 C 2.687504 3.443600 3.130240 1.077324 1.507621 11 12 13 14 15 11 H 0.000000 12 H 1.751971 0.000000 13 C 3.246689 2.650536 0.000000 14 H 3.593467 2.472828 1.074665 0.000000 15 H 4.139914 3.719376 1.073421 1.824864 0.000000 16 C 2.131205 2.141073 1.315700 2.092317 2.091257 16 16 C 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2300925 2.4623525 1.8969185 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.3760800944 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 off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.65D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 2\chair TS\hessian\ChairTS_OPT_3-21G_guess1.chk" B after Tr= 0.000000 0.000271 0.000000 Rot= 1.000000 0.000000 0.000289 0.000000 Ang= -0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722904. 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) = -231.691085079 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698824. 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= 4.26D-02 4.43D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 8.37D-04 6.88D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-05 5.91D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.64D-08 4.72D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.49D-10 2.54D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.71D-12 1.67D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.74D-15 8.73D-09. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 291 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000084937 -0.000111600 -0.000245513 2 6 0.000316886 0.000476232 -0.000150724 3 1 0.000035606 0.000008686 -0.000027171 4 1 0.000125124 0.000127420 0.000251211 5 6 0.000023378 -0.000043257 0.000062257 6 1 0.000012908 0.000005325 0.000024965 7 1 -0.000006770 -0.000018636 0.000014155 8 6 0.000101688 -0.000444123 -0.000070885 9 1 0.000084958 -0.000111586 0.000245516 10 6 -0.000023370 -0.000043262 -0.000062256 11 1 0.000006773 -0.000018635 -0.000014155 12 1 -0.000012909 0.000005323 -0.000024965 13 6 -0.000316970 0.000476180 0.000150723 14 1 -0.000125148 0.000127399 -0.000251216 15 1 -0.000035607 0.000008679 0.000027171 16 6 -0.000101611 -0.000444146 0.000070886 ------------------------------------------------------------------- Cartesian Forces: Max 0.000476232 RMS 0.000176456 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000413 at pt 23 Maximum DWI gradient std dev = 0.277451071 at pt 272 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31432 NET REACTION COORDINATE UP TO THIS POINT = 11.31347 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.770709 0.050464 1.329000 2 6 0 1.941758 -1.081702 -0.398600 3 1 0 2.505673 -1.870371 0.062056 4 1 0 1.721405 -1.201196 -1.443691 5 6 0 0.723409 1.106096 -0.285667 6 1 0 0.683433 1.037539 -1.367367 7 1 0 1.196962 2.050518 -0.033390 8 6 0 1.537617 -0.029588 0.280209 9 1 0 -1.770719 0.050152 -1.329000 10 6 0 -0.723604 1.105968 0.285667 11 1 0 -1.197323 2.050307 0.033389 12 1 0 -0.683616 1.037419 1.367366 13 6 0 -1.941567 -1.082044 0.398601 14 1 0 -1.721193 -1.201499 1.443692 15 1 0 -2.505343 -1.870812 -0.062055 16 6 0 -1.537612 -0.029859 -0.280209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 2.072597 0.000000 3 H 2.415558 1.073407 0.000000 4 H 3.042515 1.074732 1.824869 0.000000 5 C 2.195073 2.506709 3.486650 2.767781 0.000000 6 H 3.070322 2.648221 3.717492 2.468835 1.084607 7 H 2.487068 3.240201 4.134634 3.582964 1.086200 8 C 1.077359 1.315696 2.091220 2.092433 1.507623 9 H 4.427942 3.991143 4.889884 3.711327 2.902453 10 C 2.902453 3.515435 4.397366 3.780444 1.555722 11 H 3.806205 4.455326 5.393025 4.612267 2.163919 12 H 2.645613 3.808137 4.508951 4.324069 2.171855 13 C 3.991142 3.964309 4.529091 4.101903 3.515434 14 H 3.711327 4.101902 4.496966 4.493157 3.780444 15 H 4.889884 4.529091 5.012553 4.496966 4.397366 16 C 3.679809 3.636813 4.455646 3.653343 2.530344 6 7 8 9 10 6 H 0.000000 7 H 1.751951 0.000000 8 C 2.140770 2.131017 0.000000 9 H 2.645613 3.806205 3.679809 0.000000 10 C 2.171855 2.163919 2.530344 2.195073 0.000000 11 H 2.554420 2.395216 3.444820 2.487068 1.086200 12 H 3.057383 2.554420 2.693379 3.070322 1.084607 13 C 3.808137 4.455326 3.636813 2.072597 2.506709 14 H 4.324068 4.612267 3.653342 3.042515 2.767781 15 H 4.508951 5.393025 4.455646 2.415558 3.486650 16 C 2.693380 3.444820 3.125876 1.077359 1.507623 11 12 13 14 15 11 H 0.000000 12 H 1.751951 0.000000 13 C 3.240201 2.648221 0.000000 14 H 3.582965 2.468835 1.074732 0.000000 15 H 4.134634 3.717492 1.073407 1.824869 0.000000 16 C 2.131017 2.140770 1.315696 2.092433 2.091220 16 16 C 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2676256 2.4325313 1.8858662 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.1852437722 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 off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.53D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 2\chair TS\hessian\ChairTS_OPT_3-21G_guess1.chk" B after Tr= 0.000000 0.000287 0.000000 Rot= 1.000000 0.000000 0.000295 0.000000 Ang= -0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722874. 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) = -231.691173851 A.U. after 10 cycles NFock= 10 Conv=0.23D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698782. 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= 4.27D-02 4.42D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 8.39D-04 6.96D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.11D-05 5.99D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.67D-08 4.76D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.51D-10 2.50D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.72D-12 1.68D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.79D-15 8.80D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 291 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000081919 -0.000109968 -0.000268786 2 6 0.000266597 0.000467056 -0.000139213 3 1 0.000030486 0.000007921 -0.000029856 4 1 0.000116497 0.000125411 0.000275370 5 6 0.000024768 -0.000031261 0.000063175 6 1 0.000013760 0.000005984 0.000030609 7 1 -0.000009264 -0.000022445 0.000013258 8 6 0.000104483 -0.000442656 -0.000073643 9 1 0.000081939 -0.000109954 0.000268788 10 6 -0.000024762 -0.000031266 -0.000063174 11 1 0.000009267 -0.000022444 -0.000013258 12 1 -0.000013761 0.000005982 -0.000030609 13 6 -0.000266679 0.000467012 0.000139213 14 1 -0.000116520 0.000125391 -0.000275373 15 1 -0.000030487 0.000007916 0.000029856 16 6 -0.000104406 -0.000442678 0.000073643 ------------------------------------------------------------------- Cartesian Forces: Max 0.000467056 RMS 0.000173980 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000450 at pt 23 Maximum DWI gradient std dev = 0.310226420 at pt 269 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31435 NET REACTION COORDINATE UP TO THIS POINT = 11.62782 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.745256 0.026042 1.335480 2 6 0 1.963146 -1.072395 -0.408601 3 1 0 2.524538 -1.864385 0.049399 4 1 0 1.766277 -1.174397 -1.460269 5 6 0 0.724599 1.103368 -0.281862 6 1 0 0.690370 1.041464 -1.364218 7 1 0 1.198466 2.045560 -0.021508 8 6 0 1.534872 -0.036781 0.280709 9 1 0 -1.745261 0.025734 -1.335480 10 6 0 -0.724793 1.103240 0.281862 11 1 0 -1.198826 2.045349 0.021507 12 1 0 -0.690554 1.041343 1.364218 13 6 0 -1.962957 -1.072740 0.408601 14 1 0 -1.766070 -1.174708 1.460270 15 1 0 -2.524209 -1.864830 -0.049398 16 6 0 -1.534865 -0.037052 -0.280709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 2.072645 0.000000 3 H 2.415575 1.073393 0.000000 4 H 3.042649 1.074788 1.824867 0.000000 5 C 2.195032 2.506792 3.486699 2.768022 0.000000 6 H 3.071195 2.646047 3.715702 2.465125 1.084665 7 H 2.493762 3.233608 4.129306 3.572194 1.086306 8 C 1.077381 1.315699 2.091191 2.092540 1.507636 9 H 4.395194 3.977094 4.870484 3.713056 2.893374 10 C 2.893373 3.526350 4.406698 3.798432 1.555160 11 H 3.804174 4.461321 5.399096 4.621067 2.163082 12 H 2.639097 3.827911 4.528666 4.350086 2.171654 13 C 3.977094 4.010251 4.570923 4.172553 3.526350 14 H 3.713055 4.172553 4.568974 4.583342 3.798432 15 H 4.870484 4.570923 5.049714 4.568975 4.406698 16 C 3.657218 3.650257 4.463953 3.685439 2.530955 6 7 8 9 10 6 H 0.000000 7 H 1.751925 0.000000 8 C 2.140463 2.130880 0.000000 9 H 2.639097 3.804174 3.657218 0.000000 10 C 2.171654 2.163082 2.530955 2.195032 0.000000 11 H 2.548937 2.397677 3.446092 2.493762 1.086306 12 H 3.057992 2.548937 2.699789 3.071194 1.084665 13 C 3.827911 4.461321 3.650257 2.072645 2.506792 14 H 4.350086 4.621067 3.685438 3.042649 2.768022 15 H 4.528666 5.399096 4.463952 2.415575 3.486699 16 C 2.699789 3.446092 3.120653 1.077381 1.507636 11 12 13 14 15 11 H 0.000000 12 H 1.751925 0.000000 13 C 3.233608 2.646047 0.000000 14 H 3.572194 2.465125 1.074788 0.000000 15 H 4.129306 3.715702 1.073393 1.824867 0.000000 16 C 2.130880 2.140463 1.315699 2.092540 2.091191 16 16 C 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3065145 2.4041219 1.8751861 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.0073410593 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 off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.42D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 2\chair TS\hessian\ChairTS_OPT_3-21G_guess1.chk" B after Tr= 0.000000 0.000299 0.000000 Rot= 1.000000 0.000000 0.000297 0.000000 Ang= -0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722874. 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) = -231.691256835 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698782. 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= 4.27D-02 4.40D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 8.40D-04 7.05D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.12D-05 6.07D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.72D-08 4.79D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.53D-10 2.46D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.73D-12 1.70D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.84D-15 8.86D-09. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 291 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000076586 -0.000105992 -0.000286827 2 6 0.000225297 0.000456991 -0.000125654 3 1 0.000026537 0.000007775 -0.000031648 4 1 0.000106591 0.000121039 0.000294082 5 6 0.000025099 -0.000022866 0.000061647 6 1 0.000013993 0.000006034 0.000034792 7 1 -0.000011254 -0.000025522 0.000011841 8 6 0.000109234 -0.000437420 -0.000077621 9 1 0.000076605 -0.000105979 0.000286829 10 6 -0.000025094 -0.000022871 -0.000061647 11 1 0.000011259 -0.000025520 -0.000011841 12 1 -0.000013994 0.000006032 -0.000034792 13 6 -0.000225378 0.000456953 0.000125653 14 1 -0.000106613 0.000121020 -0.000294084 15 1 -0.000026539 0.000007770 0.000031648 16 6 -0.000109158 -0.000437442 0.000077622 ------------------------------------------------------------------- Cartesian Forces: Max 0.000456991 RMS 0.000171468 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000480 at pt 23 Maximum DWI gradient std dev = 0.338973562 at pt 267 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31436 NET REACTION COORDINATE UP TO THIS POINT = 11.94218 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.719345 0.000495 1.340904 2 6 0 1.984190 -1.062854 -0.418417 3 1 0 2.542836 -1.858478 0.036603 4 1 0 1.810966 -1.146548 -1.475894 5 6 0 0.725818 1.100711 -0.277930 6 1 0 0.697515 1.045953 -1.360896 7 1 0 1.200043 2.040431 -0.009011 8 6 0 1.531865 -0.044298 0.280894 9 1 0 -1.719345 0.000191 -1.340904 10 6 0 -0.726012 1.100583 0.277930 11 1 0 -1.200402 2.040219 0.009010 12 1 0 -0.697700 1.045830 1.360896 13 6 0 -1.984003 -1.063204 0.418417 14 1 0 -1.810763 -1.146867 1.475894 15 1 0 -2.542509 -1.858925 -0.036602 16 6 0 -1.531857 -0.044568 -0.280894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 2.072695 0.000000 3 H 2.415599 1.073380 0.000000 4 H 3.042770 1.074834 1.824862 0.000000 5 C 2.195039 2.506841 3.486729 2.768183 0.000000 6 H 3.071944 2.644024 3.714017 2.461718 1.084718 7 H 2.500656 3.226899 4.123913 3.561153 1.086407 8 C 1.077393 1.315709 2.091169 2.092643 1.507661 9 H 4.360812 3.961972 4.849574 3.714341 2.884420 10 C 2.884420 3.537026 4.415840 3.815986 1.554603 11 H 3.802544 4.466921 5.404852 4.629121 2.162252 12 H 2.633483 3.847731 4.548607 4.375762 2.171443 13 C 3.961972 4.055471 4.611997 4.242304 3.537026 14 H 3.714341 4.242304 4.640235 4.672255 3.815986 15 H 4.849573 4.611997 5.085871 4.640235 4.415840 16 C 3.633534 3.663114 4.471487 3.717102 2.531554 6 7 8 9 10 6 H 0.000000 7 H 1.751889 0.000000 8 C 2.140154 2.130785 0.000000 9 H 2.633483 3.802544 3.633535 0.000000 10 C 2.171443 2.162252 2.531554 2.195039 0.000000 11 H 2.543088 2.400512 3.447378 2.500656 1.086407 12 H 3.058557 2.543088 2.706610 3.071944 1.084718 13 C 3.847731 4.466921 3.663114 2.072695 2.506841 14 H 4.375762 4.629121 3.717102 3.042770 2.768183 15 H 4.548607 5.404852 4.471487 2.415599 3.486729 16 C 2.706610 3.447378 3.114803 1.077393 1.507661 11 12 13 14 15 11 H 0.000000 12 H 1.751889 0.000000 13 C 3.226899 2.644024 0.000000 14 H 3.561153 2.461718 1.074834 0.000000 15 H 4.123913 3.714017 1.073380 1.824862 0.000000 16 C 2.130785 2.140154 1.315709 2.092643 2.091169 16 16 C 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3471533 2.3768119 1.8647311 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.8396619827 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 off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.32D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 2\chair TS\hessian\ChairTS_OPT_3-21G_guess1.chk" B after Tr= 0.000000 0.000308 0.000000 Rot= 1.000000 0.000000 0.000298 0.000000 Ang= -0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722904. 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) = -231.691334287 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698824. 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= 4.28D-02 4.39D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 8.41D-04 7.13D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.12D-05 6.15D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.76D-08 4.83D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.56D-10 2.41D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.74D-12 1.74D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.90D-15 9.09D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 291 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000069476 -0.000100259 -0.000300907 2 6 0.000188308 0.000445893 -0.000110200 3 1 0.000023345 0.000007893 -0.000032627 4 1 0.000095518 0.000114878 0.000308753 5 6 0.000024637 -0.000016756 0.000058404 6 1 0.000013741 0.000005677 0.000037702 7 1 -0.000012758 -0.000027825 0.000010092 8 6 0.000115524 -0.000429467 -0.000082292 9 1 0.000069494 -0.000100247 0.000300908 10 6 -0.000024634 -0.000016761 -0.000058404 11 1 0.000012763 -0.000027823 -0.000010092 12 1 -0.000013742 0.000005674 -0.000037702 13 6 -0.000188386 0.000445862 0.000110200 14 1 -0.000095538 0.000114862 -0.000308754 15 1 -0.000023346 0.000007889 0.000032627 16 6 -0.000115449 -0.000429489 0.000082292 ------------------------------------------------------------------- Cartesian Forces: Max 0.000445893 RMS 0.000168660 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000452 at pt 46 Maximum DWI gradient std dev = 0.366234601 at pt 353 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31437 NET REACTION COORDINATE UP TO THIS POINT = 12.25655 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.693173 -0.025966 1.345175 2 6 0 2.004995 -1.053081 -0.427982 3 1 0 2.560778 -1.852550 0.023761 4 1 0 1.855480 -1.117800 -1.490437 5 6 0 0.727038 1.098068 -0.273947 6 1 0 0.704736 1.050821 -1.357456 7 1 0 1.201644 2.035115 0.003867 8 6 0 1.528692 -0.052079 0.280728 9 1 0 -1.693169 -0.026265 -1.345175 10 6 0 -0.727231 1.097940 0.273947 11 1 0 -1.202002 2.034904 -0.003868 12 1 0 -0.704921 1.050698 1.357455 13 6 0 -2.004809 -1.053434 0.427983 14 1 0 -1.855283 -1.118127 1.490437 15 1 0 -2.560452 -1.853001 -0.023760 16 6 0 -1.528683 -0.052348 -0.280728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 2.072748 0.000000 3 H 2.415633 1.073367 0.000000 4 H 3.042883 1.074873 1.824855 0.000000 5 C 2.195092 2.506859 3.486744 2.768267 0.000000 6 H 3.072571 2.642158 3.712441 2.458621 1.084767 7 H 2.507741 3.220066 4.118444 3.549834 1.086503 8 C 1.077397 1.315728 2.091155 2.092743 1.507698 9 H 4.324961 3.946138 4.827563 3.715569 2.875596 10 C 2.875596 3.547486 4.424815 3.833138 1.554054 11 H 3.801203 4.472176 5.410321 4.636553 2.161435 12 H 2.628728 3.867469 4.568630 4.400969 2.171226 13 C 3.946138 4.100147 4.652588 4.311184 3.547486 14 H 3.715569 4.311184 4.710850 4.759765 3.833138 15 H 4.827563 4.652588 5.121451 4.710850 4.424815 16 C 3.608963 3.675600 4.478519 3.748486 2.532149 6 7 8 9 10 6 H 0.000000 7 H 1.751842 0.000000 8 C 2.139845 2.130726 0.000000 9 H 2.628728 3.801203 3.608963 0.000000 10 C 2.171226 2.161435 2.532149 2.195092 0.000000 11 H 2.536980 2.403659 3.448650 2.507741 1.086503 12 H 3.059064 2.536980 2.713759 3.072571 1.084767 13 C 3.867469 4.472176 3.675599 2.072748 2.506859 14 H 4.400968 4.636553 3.748485 3.042883 2.768267 15 H 4.568630 5.410321 4.478519 2.415633 3.486744 16 C 2.713759 3.448650 3.108501 1.077397 1.507698 11 12 13 14 15 11 H 0.000000 12 H 1.751842 0.000000 13 C 3.220066 2.642158 0.000000 14 H 3.549834 2.458621 1.074873 0.000000 15 H 4.118445 3.712441 1.073367 1.824855 0.000000 16 C 2.130726 2.139845 1.315728 2.092743 2.091155 16 16 C 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3898612 2.3503730 1.8543937 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.6801410180 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 off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.22D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 2\chair TS\hessian\ChairTS_OPT_3-21G_guess1.chk" B after Tr= 0.000000 0.000316 0.000000 Rot= 1.000000 0.000000 0.000297 0.000000 Ang= -0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722847. 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) = -231.691405998 A.U. after 10 cycles NFock= 10 Conv=0.25D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698750. 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= 4.28D-02 4.37D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 8.42D-04 7.21D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.13D-05 6.23D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.80D-08 4.86D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.58D-10 2.44D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.76D-12 1.79D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.97D-15 9.34D-09. InvSVY: IOpt=1 It= 1 EMax= 2.50D-16 Solved reduced A of dimension 290 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000060930 -0.000093078 -0.000311922 2 6 0.000152214 0.000433187 -0.000092810 3 1 0.000020563 0.000008081 -0.000032867 4 1 0.000083312 0.000107229 0.000320396 5 6 0.000023533 -0.000011967 0.000053729 6 1 0.000013093 0.000005015 0.000039570 7 1 -0.000013855 -0.000029412 0.000008065 8 6 0.000123228 -0.000419025 -0.000087171 9 1 0.000060946 -0.000093067 0.000311923 10 6 -0.000023531 -0.000011972 -0.000053729 11 1 0.000013860 -0.000029410 -0.000008065 12 1 -0.000013094 0.000005013 -0.000039571 13 6 -0.000152290 0.000433161 0.000092810 14 1 -0.000083331 0.000107215 -0.000320397 15 1 -0.000020564 0.000008077 0.000032867 16 6 -0.000123155 -0.000419047 0.000087171 ------------------------------------------------------------------- Cartesian Forces: Max 0.000433187 RMS 0.000165404 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000526 at pt 19 Maximum DWI gradient std dev = 0.394729574 at pt 350 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31437 NET REACTION COORDINATE UP TO THIS POINT = 12.57092 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.666903 -0.053173 1.348227 2 6 0 2.025642 -1.043075 -0.437250 3 1 0 2.578530 -1.846525 0.010941 4 1 0 1.899819 -1.088271 -1.503809 5 6 0 0.728238 1.095394 -0.269970 6 1 0 0.711932 1.055929 -1.353941 7 1 0 1.203234 2.029603 0.016944 8 6 0 1.525435 -0.060076 0.280185 9 1 0 -1.666894 -0.053468 -1.348227 10 6 0 -0.728431 1.095266 0.269969 11 1 0 -1.203592 2.029391 -0.016945 12 1 0 -0.712118 1.055804 1.353940 13 6 0 -2.025459 -1.043432 0.437250 14 1 0 -1.899627 -1.088605 1.503810 15 1 0 -2.578205 -1.846980 -0.010941 16 6 0 -1.525424 -0.060345 -0.280185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 2.072806 0.000000 3 H 2.415680 1.073356 0.000000 4 H 3.042990 1.074907 1.824848 0.000000 5 C 2.195190 2.506849 3.486744 2.768276 0.000000 6 H 3.073075 2.640450 3.710975 2.455835 1.084812 7 H 2.515007 3.213098 4.112888 3.538228 1.086594 8 C 1.077392 1.315754 2.091149 2.092841 1.507748 9 H 4.287781 3.929889 4.804791 3.717050 2.866911 10 C 2.866911 3.557749 4.433647 3.849911 1.553518 11 H 3.800067 4.477126 5.415529 4.643462 2.160633 12 H 2.624806 3.887028 4.588631 4.425608 2.171008 13 C 3.929889 4.144414 4.692911 4.379215 3.557749 14 H 3.717050 4.379215 4.780899 4.845778 3.849911 15 H 4.804791 4.692911 5.156782 4.780899 4.433647 16 C 3.583676 3.687886 4.485269 3.779706 2.532751 6 7 8 9 10 6 H 0.000000 7 H 1.751783 0.000000 8 C 2.139538 2.130696 0.000000 9 H 2.624806 3.800067 3.583676 0.000000 10 C 2.171008 2.160633 2.532751 2.195190 0.000000 11 H 2.530695 2.407064 3.449890 2.515007 1.086594 12 H 3.059500 2.530695 2.721173 3.073075 1.084812 13 C 3.887028 4.477126 3.687886 2.072806 2.506849 14 H 4.425608 4.643462 3.779706 3.042990 2.768276 15 H 4.588631 5.415529 4.485269 2.415680 3.486744 16 C 2.721173 3.449890 3.101895 1.077392 1.507748 11 12 13 14 15 11 H 0.000000 12 H 1.751783 0.000000 13 C 3.213098 2.640450 0.000000 14 H 3.538228 2.455835 1.074907 0.000000 15 H 4.112888 3.710975 1.073356 1.824848 0.000000 16 C 2.130696 2.139538 1.315754 2.092841 2.091149 16 16 C 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4349127 2.3246296 1.8440908 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.5271069932 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 off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.13D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 2\chair TS\hessian\ChairTS_OPT_3-21G_guess1.chk" B after Tr= 0.000000 0.000324 0.000000 Rot= 1.000000 0.000000 0.000294 0.000000 Ang= -0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722847. 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) = -231.691471376 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698750. 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= 4.29D-02 4.35D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 8.43D-04 7.29D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.14D-05 6.30D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.84D-08 4.89D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.60D-10 2.53D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.77D-12 1.83D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.05D-15 9.57D-09. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 291 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000051129 -0.000084581 -0.000320306 2 6 0.000114513 0.000418130 -0.000073315 3 1 0.000017931 0.000008210 -0.000032390 4 1 0.000069936 0.000098210 0.000329540 5 6 0.000021856 -0.000007831 0.000047672 6 1 0.000012094 0.000004102 0.000040544 7 1 -0.000014608 -0.000030317 0.000005764 8 6 0.000132356 -0.000405897 -0.000091839 9 1 0.000051144 -0.000084572 0.000320306 10 6 -0.000021854 -0.000007835 -0.000047672 11 1 0.000014613 -0.000030314 -0.000005764 12 1 -0.000012095 0.000004100 -0.000040544 13 6 -0.000114587 0.000418110 0.000073315 14 1 -0.000069953 0.000098197 -0.000329541 15 1 -0.000017932 0.000008207 0.000032390 16 6 -0.000132285 -0.000405921 0.000091839 ------------------------------------------------------------------- Cartesian Forces: Max 0.000418130 RMS 0.000161600 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000536 at pt 17 Maximum DWI gradient std dev = 0.427594506 at pt 348 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31437 NET REACTION COORDINATE UP TO THIS POINT = 12.88528 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.640693 -0.080975 1.350013 2 6 0 2.046205 -1.032836 -0.446180 3 1 0 2.596242 -1.840333 -0.001798 4 1 0 1.943974 -1.058065 -1.515946 5 6 0 0.729401 1.092647 -0.266049 6 1 0 0.719016 1.061148 -1.350393 7 1 0 1.204785 2.023884 0.030061 8 6 0 1.522166 -0.068246 0.279248 9 1 0 -1.640679 -0.081264 -1.350013 10 6 0 -0.729594 1.092519 0.266048 11 1 0 -1.205141 2.023672 -0.030062 12 1 0 -0.719203 1.061022 1.350393 13 6 0 -2.046023 -1.033197 0.446181 14 1 0 -1.943788 -1.058407 1.515946 15 1 0 -2.595918 -1.840791 0.001799 16 6 0 -1.522154 -0.068515 -0.279248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 2.072870 0.000000 3 H 2.415742 1.073344 0.000000 4 H 3.043091 1.074935 1.824839 0.000000 5 C 2.195335 2.506811 3.486732 2.768212 0.000000 6 H 3.073455 2.638902 3.709620 2.453364 1.084852 7 H 2.522443 3.205984 4.107231 3.526323 1.086680 8 C 1.077380 1.315787 2.091152 2.092936 1.507813 9 H 4.249416 3.913504 4.781579 3.719060 2.858378 10 C 2.858378 3.567837 4.442358 3.866326 1.552995 11 H 3.799068 4.481813 5.420503 4.649934 2.159850 12 H 2.621691 3.906328 4.608520 4.449600 2.170791 13 C 3.913504 4.188393 4.733157 4.446418 3.567837 14 H 3.719060 4.446418 4.850446 4.930219 3.866326 15 H 4.781579 4.733157 5.192161 4.850446 4.442358 16 C 3.557843 3.700131 4.491938 3.810863 2.533372 6 7 8 9 10 6 H 0.000000 7 H 1.751709 0.000000 8 C 2.139232 2.130689 0.000000 9 H 2.621691 3.799068 3.557843 0.000000 10 C 2.170791 2.159850 2.533372 2.195335 0.000000 11 H 2.524303 2.410676 3.451087 2.522443 1.086680 12 H 3.059856 2.524303 2.728797 3.073455 1.084852 13 C 3.906328 4.481813 3.700131 2.072870 2.506811 14 H 4.449600 4.649934 3.810863 3.043091 2.768212 15 H 4.608520 5.420503 4.491938 2.415742 3.486732 16 C 2.728797 3.451087 3.095126 1.077380 1.507813 11 12 13 14 15 11 H 0.000000 12 H 1.751709 0.000000 13 C 3.205984 2.638902 0.000000 14 H 3.526323 2.453364 1.074935 0.000000 15 H 4.107231 3.709620 1.073344 1.824839 0.000000 16 C 2.130689 2.139232 1.315787 2.092936 2.091152 16 16 C 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4825698 2.2994289 1.8337501 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.3790297897 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 off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.05D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 2\chair TS\hessian\ChairTS_OPT_3-21G_guess1.chk" B after Tr= 0.000000 0.000330 0.000000 Rot= 1.000000 0.000000 0.000291 0.000000 Ang= -0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722847. 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) = -231.691529504 A.U. after 10 cycles NFock= 10 Conv=0.25D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698750. 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= 4.29D-02 4.33D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 8.44D-04 7.37D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.14D-05 6.37D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.88D-08 4.93D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.62D-10 2.59D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.78D-12 1.87D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.12D-15 9.92D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 292 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000040170 -0.000074828 -0.000326052 2 6 0.000073319 0.000399965 -0.000051513 3 1 0.000015257 0.000008177 -0.000031151 4 1 0.000055329 0.000087850 0.000336257 5 6 0.000019634 -0.000003879 0.000040201 6 1 0.000010764 0.000002974 0.000040657 7 1 -0.000015035 -0.000030506 0.000003196 8 6 0.000142927 -0.000389730 -0.000095936 9 1 0.000040184 -0.000074820 0.000326053 10 6 -0.000019633 -0.000003883 -0.000040201 11 1 0.000015040 -0.000030503 -0.000003196 12 1 -0.000010765 0.000002972 -0.000040657 13 6 -0.000073389 0.000399952 0.000051513 14 1 -0.000055345 0.000087840 -0.000336257 15 1 -0.000015259 0.000008174 0.000031151 16 6 -0.000142859 -0.000389756 0.000095936 ------------------------------------------------------------------- Cartesian Forces: Max 0.000399965 RMS 0.000157205 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000531 at pt 15 Maximum DWI gradient std dev = 0.468907335 at pt 344 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31437 NET REACTION COORDINATE UP TO THIS POINT = 13.19965 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.614717 -0.109209 1.350500 2 6 0 2.066757 -1.022363 -0.454739 3 1 0 2.614072 -1.833897 -0.014394 4 1 0 1.987930 -1.027298 -1.526792 5 6 0 0.730511 1.089784 -0.262238 6 1 0 0.725892 1.066343 -1.346862 7 1 0 1.206269 2.017955 0.043047 8 6 0 1.518969 -0.076546 0.277901 9 1 0 -1.614698 -0.109494 -1.350500 10 6 0 -0.730703 1.089655 0.262237 11 1 0 -1.206624 2.017742 -0.043048 12 1 0 -0.726080 1.066216 1.346861 13 6 0 -2.066577 -1.022727 0.454739 14 1 0 -1.987749 -1.027647 1.526792 15 1 0 -2.613749 -1.834358 0.014395 16 6 0 -1.518955 -0.076813 -0.277900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 2.072939 0.000000 3 H 2.415822 1.073334 0.000000 4 H 3.043186 1.074959 1.824830 0.000000 5 C 2.195524 2.506745 3.486709 2.768074 0.000000 6 H 3.073710 2.637517 3.708381 2.451213 1.084887 7 H 2.530037 3.198712 4.101460 3.514107 1.086759 8 C 1.077360 1.315828 2.091165 2.093028 1.507892 9 H 4.210051 3.897285 4.758282 3.721877 2.850015 10 C 2.850015 3.577772 4.450978 3.882406 1.552488 11 H 3.798140 4.486285 5.425280 4.656065 2.159084 12 H 2.619345 3.925285 4.628206 4.472866 2.170579 13 C 3.897285 4.232209 4.773527 4.512816 3.577772 14 H 3.721877 4.512816 4.919558 5.013022 3.882406 15 H 4.758282 4.773527 5.227901 4.919558 4.450978 16 C 3.531663 3.712502 4.498744 3.842056 2.534027 6 7 8 9 10 6 H 0.000000 7 H 1.751620 0.000000 8 C 2.138929 2.130697 0.000000 9 H 2.619345 3.798140 3.531663 0.000000 10 C 2.170579 2.159084 2.534027 2.195524 0.000000 11 H 2.517878 2.414428 3.452232 2.530037 1.086759 12 H 3.060125 2.517878 2.736572 3.073710 1.084887 13 C 3.925285 4.486285 3.712502 2.072939 2.506745 14 H 4.472866 4.656064 3.842056 3.043186 2.768074 15 H 4.628206 5.425280 4.498744 2.415822 3.486709 16 C 2.736572 3.452232 3.088349 1.077360 1.507892 11 12 13 14 15 11 H 0.000000 12 H 1.751620 0.000000 13 C 3.198712 2.637517 0.000000 14 H 3.514107 2.451213 1.074959 0.000000 15 H 4.101460 3.708381 1.073334 1.824830 0.000000 16 C 2.130697 2.138929 1.315828 2.093028 2.091165 16 16 C 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5331146 2.2746153 1.8232979 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.2342918984 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 off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.98D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 2\chair TS\hessian\ChairTS_OPT_3-21G_guess1.chk" B after Tr= 0.000000 0.000335 0.000000 Rot= 1.000000 0.000000 0.000286 0.000000 Ang= -0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722877. 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) = -231.691579202 A.U. after 10 cycles NFock= 10 Conv=0.26D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698792. 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= 4.30D-02 4.31D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 8.44D-04 7.44D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.15D-05 6.44D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.92D-08 4.97D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.64D-10 2.64D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.80D-12 1.91D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.20D-15 1.01D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 292 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000028143 -0.000063886 -0.000328735 2 6 0.000027142 0.000377985 -0.000027243 3 1 0.000012391 0.000007864 -0.000029049 4 1 0.000039455 0.000076176 0.000340182 5 6 0.000016893 0.000000245 0.000031329 6 1 0.000009114 0.000001680 0.000039833 7 1 -0.000015101 -0.000029870 0.000000406 8 6 0.000154843 -0.000370175 -0.000099157 9 1 0.000028154 -0.000063881 0.000328735 10 6 -0.000016893 0.000000242 -0.000031329 11 1 0.000015106 -0.000029867 -0.000000406 12 1 -0.000009114 0.000001679 -0.000039833 13 6 -0.000027209 0.000377980 0.000027242 14 1 -0.000039469 0.000076169 -0.000340182 15 1 -0.000012393 0.000007862 0.000029049 16 6 -0.000154777 -0.000370202 0.000099157 ------------------------------------------------------------------- Cartesian Forces: Max 0.000377985 RMS 0.000152251 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000504 at pt 17 Maximum DWI gradient std dev = 0.524942900 at pt 511 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31436 NET REACTION COORDINATE UP TO THIS POINT = 13.51401 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001431 Calculation of FORWARD path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -231.619322 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 0.00000 0.00000 2 -0.00123 0.31442 3 -0.00465 0.62872 4 -0.00965 0.94302 5 -0.01552 1.25730 6 -0.02167 1.57155 7 -0.02768 1.88579 8 -0.03325 2.19997 9 -0.03823 2.51405 10 -0.04256 2.82802 11 -0.04630 3.14198 12 -0.04955 3.45607 13 -0.05240 3.77029 14 -0.05491 4.08459 15 -0.05712 4.39892 16 -0.05908 4.71327 17 -0.06079 5.02763 18 -0.06231 5.34198 19 -0.06364 5.65634 20 -0.06481 5.97070 21 -0.06584 6.28506 22 -0.06674 6.59942 23 -0.06754 6.91380 24 -0.06823 7.22818 25 -0.06884 7.54257 26 -0.06936 7.85696 27 -0.06981 8.17134 28 -0.07019 8.48569 29 -0.07050 8.80001 30 -0.07077 9.11428 31 -0.07099 9.42846 32 -0.07117 9.74256 33 -0.07132 10.05662 34 -0.07145 10.37071 35 -0.07156 10.68488 36 -0.07167 10.99915 37 -0.07176 11.31347 38 -0.07185 11.62782 39 -0.07194 11.94218 40 -0.07201 12.25655 41 -0.07208 12.57092 42 -0.07215 12.88528 43 -0.07221 13.19965 44 -0.07226 13.51401 -------------------------------------------------------------------------- Total number of points: 43 Total number of gradient calculations: 44 Total number of Hessian calculations: 44 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.614717 -0.109209 1.350500 2 6 0 2.066757 -1.022363 -0.454739 3 1 0 2.614072 -1.833897 -0.014394 4 1 0 1.987930 -1.027298 -1.526792 5 6 0 0.730511 1.089784 -0.262238 6 1 0 0.725892 1.066343 -1.346862 7 1 0 1.206269 2.017955 0.043047 8 6 0 1.518969 -0.076546 0.277901 9 1 0 -1.614698 -0.109494 -1.350500 10 6 0 -0.730703 1.089655 0.262237 11 1 0 -1.206624 2.017742 -0.043048 12 1 0 -0.726080 1.066216 1.346861 13 6 0 -2.066577 -1.022727 0.454739 14 1 0 -1.987749 -1.027647 1.526792 15 1 0 -2.613749 -1.834358 0.014395 16 6 0 -1.518955 -0.076813 -0.277900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 2.072939 0.000000 3 H 2.415822 1.073334 0.000000 4 H 3.043186 1.074959 1.824830 0.000000 5 C 2.195524 2.506745 3.486709 2.768074 0.000000 6 H 3.073710 2.637517 3.708381 2.451213 1.084887 7 H 2.530037 3.198712 4.101460 3.514107 1.086759 8 C 1.077360 1.315828 2.091165 2.093028 1.507892 9 H 4.210051 3.897285 4.758282 3.721877 2.850015 10 C 2.850015 3.577772 4.450978 3.882406 1.552488 11 H 3.798140 4.486285 5.425280 4.656065 2.159084 12 H 2.619345 3.925285 4.628206 4.472866 2.170579 13 C 3.897285 4.232209 4.773527 4.512816 3.577772 14 H 3.721877 4.512816 4.919558 5.013022 3.882406 15 H 4.758282 4.773527 5.227901 4.919558 4.450978 16 C 3.531663 3.712502 4.498744 3.842056 2.534027 6 7 8 9 10 6 H 0.000000 7 H 1.751620 0.000000 8 C 2.138929 2.130697 0.000000 9 H 2.619345 3.798140 3.531663 0.000000 10 C 2.170579 2.159084 2.534027 2.195524 0.000000 11 H 2.517878 2.414428 3.452232 2.530037 1.086759 12 H 3.060125 2.517878 2.736572 3.073710 1.084887 13 C 3.925285 4.486285 3.712502 2.072939 2.506745 14 H 4.472866 4.656064 3.842056 3.043186 2.768074 15 H 4.628206 5.425280 4.498744 2.415822 3.486709 16 C 2.736572 3.452232 3.088349 1.077360 1.507892 11 12 13 14 15 11 H 0.000000 12 H 1.751620 0.000000 13 C 3.198712 2.637517 0.000000 14 H 3.514107 2.451213 1.074959 0.000000 15 H 4.101460 3.708381 1.073334 1.824830 0.000000 16 C 2.130697 2.138929 1.315828 2.093028 2.091165 16 16 C 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5331146 2.2746153 1.8232979 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.16956 -11.16933 -11.16858 -11.16838 -11.15421 Alpha occ. eigenvalues -- -11.15420 -1.09879 -1.04755 -0.97663 -0.86529 Alpha occ. eigenvalues -- -0.75725 -0.75501 -0.64811 -0.63606 -0.60050 Alpha occ. eigenvalues -- -0.59510 -0.55594 -0.51983 -0.50200 -0.47246 Alpha occ. eigenvalues -- -0.46663 -0.36019 -0.35703 Alpha virt. eigenvalues -- 0.19227 0.19374 0.28429 0.28986 0.30611 Alpha virt. eigenvalues -- 0.32733 0.33149 0.35860 0.36337 0.37605 Alpha virt. eigenvalues -- 0.38446 0.38619 0.43688 0.50319 0.52774 Alpha virt. eigenvalues -- 0.59479 0.61904 0.84927 0.89774 0.93256 Alpha virt. eigenvalues -- 0.94329 0.95039 1.01877 1.02721 1.05434 Alpha virt. eigenvalues -- 1.08895 1.09175 1.11826 1.12264 1.14754 Alpha virt. eigenvalues -- 1.19776 1.22826 1.28142 1.30643 1.34600 Alpha virt. eigenvalues -- 1.34964 1.37097 1.40118 1.40354 1.44198 Alpha virt. eigenvalues -- 1.46272 1.48947 1.62490 1.62995 1.66644 Alpha virt. eigenvalues -- 1.71655 1.77844 1.97616 2.18226 2.27654 Alpha virt. eigenvalues -- 2.48300 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.462421 -0.040425 -0.002170 0.002328 -0.041344 0.002264 2 C -0.040425 5.185865 0.396278 0.399826 -0.078619 0.001887 3 H -0.002170 0.396278 0.467698 -0.021811 0.002621 0.000054 4 H 0.002328 0.399826 -0.021811 0.471518 -0.002003 0.002350 5 C -0.041344 -0.078619 0.002621 -0.002003 5.459645 0.391173 6 H 0.002264 0.001887 0.000054 0.002350 0.391173 0.500307 7 H -0.000441 0.000914 -0.000063 0.000067 0.387636 -0.023299 8 C 0.398271 0.548314 -0.051179 -0.054759 0.268840 -0.049951 9 H 0.000013 0.000026 0.000000 0.000032 -0.000211 0.001932 10 C -0.000211 0.000743 -0.000071 -0.000006 0.246649 -0.041275 11 H -0.000032 -0.000048 0.000001 0.000000 -0.044729 -0.000990 12 H 0.001932 0.000117 0.000000 0.000006 -0.041275 0.002894 13 C 0.000026 -0.000012 0.000009 0.000002 0.000743 0.000117 14 H 0.000032 0.000002 0.000000 0.000000 -0.000006 0.000006 15 H 0.000000 0.000009 0.000000 0.000000 -0.000071 0.000000 16 C 0.000144 0.000818 0.000007 0.000060 -0.091706 -0.001501 7 8 9 10 11 12 1 H -0.000441 0.398271 0.000013 -0.000211 -0.000032 0.001932 2 C 0.000914 0.548314 0.000026 0.000743 -0.000048 0.000117 3 H -0.000063 -0.051179 0.000000 -0.000071 0.000001 0.000000 4 H 0.000067 -0.054759 0.000032 -0.000006 0.000000 0.000006 5 C 0.387636 0.268840 -0.000211 0.246649 -0.044729 -0.041275 6 H -0.023299 -0.049951 0.001932 -0.041275 -0.000990 0.002894 7 H 0.504487 -0.048456 -0.000032 -0.044729 -0.001539 -0.000990 8 C -0.048456 5.267892 0.000144 -0.091706 0.003914 -0.001501 9 H -0.000032 0.000144 0.462421 -0.041344 -0.000441 0.002264 10 C -0.044729 -0.091706 -0.041344 5.459645 0.387636 0.391173 11 H -0.001539 0.003914 -0.000441 0.387636 0.504487 -0.023299 12 H -0.000990 -0.001501 0.002264 0.391173 -0.023299 0.500307 13 C -0.000048 0.000818 -0.040425 -0.078619 0.000914 0.001887 14 H 0.000000 0.000060 0.002328 -0.002003 0.000067 0.002350 15 H 0.000001 0.000007 -0.002170 0.002621 -0.000063 0.000054 16 C 0.003914 0.001076 0.398271 0.268840 -0.048456 -0.049951 13 14 15 16 1 H 0.000026 0.000032 0.000000 0.000144 2 C -0.000012 0.000002 0.000009 0.000818 3 H 0.000009 0.000000 0.000000 0.000007 4 H 0.000002 0.000000 0.000000 0.000060 5 C 0.000743 -0.000006 -0.000071 -0.091706 6 H 0.000117 0.000006 0.000000 -0.001501 7 H -0.000048 0.000000 0.000001 0.003914 8 C 0.000818 0.000060 0.000007 0.001076 9 H -0.040425 0.002328 -0.002170 0.398271 10 C -0.078619 -0.002003 0.002621 0.268840 11 H 0.000914 0.000067 -0.000063 -0.048456 12 H 0.001887 0.002350 0.000054 -0.049951 13 C 5.185865 0.399826 0.396278 0.548314 14 H 0.399826 0.471518 -0.021811 -0.054759 15 H 0.396278 -0.021811 0.467698 -0.051179 16 C 0.548314 -0.054759 -0.051179 5.267892 Mulliken charges: 1 1 H 0.217193 2 C -0.415695 3 H 0.208626 4 H 0.202391 5 C -0.457341 6 H 0.214032 7 H 0.222578 8 C -0.191785 9 H 0.217193 10 C -0.457341 11 H 0.222578 12 H 0.214032 13 C -0.415695 14 H 0.202391 15 H 0.208626 16 C -0.191785 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 C -0.004678 5 C -0.020731 8 C 0.025409 10 C -0.020731 13 C -0.004678 16 C 0.025409 APT charges: 1 1 H 0.423313 2 C -0.903170 3 H 0.595984 4 H 0.394952 5 C -0.914513 6 H 0.382137 7 H 0.501428 8 C -0.480130 9 H 0.423313 10 C -0.914513 11 H 0.501428 12 H 0.382137 13 C -0.903170 14 H 0.394952 15 H 0.595984 16 C -0.480130 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C 0.087765 5 C -0.030949 8 C -0.056817 10 C -0.030949 13 C 0.087765 16 C -0.056817 Electronic spatial extent (au): = 723.7270 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.3631 Z= 0.0000 Tot= 0.3631 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.9476 YY= -38.1947 ZZ= -36.3206 XY= -0.0003 XZ= 0.5870 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1266 YY= 0.6263 ZZ= 2.5003 XY= -0.0003 XZ= 0.5870 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0020 YYY= 0.6052 ZZZ= 0.0000 XYY= -0.0014 XXY= -7.6834 XXZ= -0.0002 XZZ= 0.0001 YZZ= -1.1668 YYZ= 0.0002 XYZ= 0.9338 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -680.2518 YYYY= -258.7749 ZZZZ= -99.8143 XXXY= -0.0251 XXXZ= 37.9861 YYYX= -0.0120 YYYZ= 0.0031 ZZZX= 28.6642 ZZZY= 0.0025 XXYY= -131.7741 XXZZ= -117.7610 YYZZ= -63.0209 XXYZ= 0.0013 YYXZ= 11.5299 ZZXY= -0.0048 N-N= 2.192342918984D+02 E-N=-9.767298361349D+02 KE= 2.312753251920D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 36.616 -0.001 52.549 -4.480 0.000 52.013 This type of calculation cannot be archived. THE ONLY DIFFERENCE BETWEEN ECCENTRICS AND JOGGERS IS THAT JOGGERS WEAR SWEATBANDS WHEN THEY RUN IN THE RAIN. Job cpu time: 0 days 0 hours 5 minutes 16.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 20 12:53:45 2014.