Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 696. 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 27-Jan-2016 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\chair guess\chairTS_gu ess_opt_freqtoTSBerny_irc.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(forward,maxpoints=50,calcall) hf/3-21g geom=connectivity integr al=grid=ultrafine ---------------------------------------------------------------------- 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=9,16=1,25=1,30=1,71=2,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=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=9,16=1,25=1,30=1,71=2,75=-5,140=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; ----------------------------------- ChairTS_guess_Opt_FreqtoTSBerny_irc ----------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.97878 -1.20473 0.25645 H 0.82507 -1.27709 1.31716 H 1.30408 -2.12357 -0.19922 C 1.41255 0.0022 -0.27744 H 1.80463 0.00313 -1.27931 C 0.97475 1.20761 0.25698 H 1.2975 2.12769 -0.19805 H 0.82004 1.27922 1.31761 C -0.9751 -1.20773 -0.25652 H -0.82069 -1.27988 -1.31715 H -1.29728 -2.12771 0.19917 C -1.41235 -0.0021 0.27757 H -1.8041 -0.00234 1.27957 C -0.97868 1.20474 -0.25705 H -1.30431 2.1238 0.198 H -0.82464 1.27681 -1.31773 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 6 0 0.978781 -1.204729 0.256452 2 1 0 0.825073 -1.277091 1.317164 3 1 0 1.304078 -2.123568 -0.199221 4 6 0 1.412549 0.002201 -0.277444 5 1 0 1.804628 0.003127 -1.279308 6 6 0 0.974753 1.207614 0.256984 7 1 0 1.297503 2.127693 -0.198050 8 1 0 0.820036 1.279219 1.317608 9 6 0 -0.975099 -1.207735 -0.256519 10 1 0 -0.820694 -1.279880 -1.317154 11 1 0 -1.297275 -2.127707 0.199166 12 6 0 -1.412351 -0.002101 0.277570 13 1 0 -1.804101 -0.002335 1.279573 14 6 0 -0.978682 1.204738 -0.257049 15 1 0 -1.304314 2.123799 0.197995 16 1 0 -0.824642 1.276814 -1.317733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074231 0.000000 3 H 1.075974 1.801497 0.000000 4 C 1.389201 2.127085 2.129971 0.000000 5 H 2.121202 3.056165 2.437205 1.075851 0.000000 6 C 2.412346 2.705576 3.378364 1.389352 2.121243 7 H 3.378341 3.756543 4.251266 2.130084 2.437227 8 H 2.705780 2.556314 3.756863 2.127449 3.056436 9 C 2.020097 2.392051 2.456966 2.676797 3.199869 10 H 2.391651 3.106153 2.544846 2.777067 2.922303 11 H 2.456746 2.545158 2.631685 3.479484 4.043283 12 C 2.676615 2.777124 3.479502 2.878909 3.573912 13 H 3.199524 2.922151 4.043171 3.573676 4.423892 14 C 3.146565 3.448355 4.036329 2.676658 3.199327 15 H 4.036711 4.165678 5.000161 3.479737 4.042919 16 H 3.447963 4.023266 4.164747 2.777025 2.921783 6 7 8 9 10 6 C 0.000000 7 H 1.075997 0.000000 8 H 1.074239 1.801417 0.000000 9 C 3.146349 4.036485 3.447510 0.000000 10 H 3.448067 4.165418 4.022804 1.074240 0.000000 11 H 4.036065 4.999908 4.164260 1.076009 1.801434 12 C 2.676209 3.479302 2.776150 1.389242 2.127422 13 H 3.198701 4.042318 2.920603 2.121276 3.056501 14 C 2.019937 2.456897 2.391752 2.412476 2.705940 15 H 2.457035 2.631790 2.545528 3.378473 3.756940 16 H 2.392142 2.545817 3.106444 2.705881 2.556697 11 12 13 14 15 11 H 0.000000 12 C 2.130162 0.000000 13 H 2.437490 1.075861 0.000000 14 C 3.378583 1.389369 2.121214 0.000000 15 H 4.251512 2.130130 2.437220 1.075999 0.000000 16 H 3.757010 2.127444 3.056396 1.074232 1.801361 16 16 H 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): 4.5906438 4.0346027 2.4718854 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 231.7676381392 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=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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) = -231.619322351 A.U. after 11 cycles NFock= 11 Conv=0.39D-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= 4.84D-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= 1.85D-03 1.45D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.18D-05 1.01D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.60D-07 5.84D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.23D-10 6.85D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.21D-12 3.91D-07. 31 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.36D-14 1.88D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-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 -11.15037 Alpha occ. eigenvalues -- -11.15032 -1.10056 -1.03223 -0.95527 -0.87202 Alpha occ. eigenvalues -- -0.76462 -0.74764 -0.65470 -0.63081 -0.60686 Alpha occ. eigenvalues -- -0.57222 -0.52886 -0.50793 -0.50756 -0.50296 Alpha occ. eigenvalues -- -0.47900 -0.33721 -0.28101 Alpha virt. eigenvalues -- 0.14406 0.20690 0.28001 0.28799 0.30969 Alpha virt. eigenvalues -- 0.32787 0.33098 0.34117 0.37754 0.38025 Alpha virt. eigenvalues -- 0.38456 0.38822 0.41869 0.53023 0.53983 Alpha virt. eigenvalues -- 0.57305 0.57355 0.87999 0.88843 0.89375 Alpha virt. eigenvalues -- 0.93601 0.97946 0.98263 1.06955 1.07132 Alpha virt. eigenvalues -- 1.07493 1.09167 1.12131 1.14704 1.20027 Alpha virt. eigenvalues -- 1.26123 1.28949 1.29575 1.31543 1.33174 Alpha virt. eigenvalues -- 1.34293 1.38373 1.40631 1.41957 1.43380 Alpha virt. eigenvalues -- 1.45966 1.48840 1.61269 1.62724 1.67693 Alpha virt. eigenvalues -- 1.77729 1.95869 2.00064 2.28249 2.30820 Alpha virt. eigenvalues -- 2.75411 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373410 0.397097 0.387647 0.438474 -0.042393 -0.112864 2 H 0.397097 0.474414 -0.024075 -0.049749 0.002276 0.000550 3 H 0.387647 -0.024075 0.471778 -0.044499 -0.002383 0.003388 4 C 0.438474 -0.049749 -0.044499 5.303816 0.407705 0.438382 5 H -0.042393 0.002276 -0.002383 0.407705 0.468781 -0.042396 6 C -0.112864 0.000550 0.003388 0.438382 -0.042396 5.373294 7 H 0.003388 -0.000042 -0.000062 -0.044486 -0.002380 0.387633 8 H 0.000559 0.001855 -0.000042 -0.049697 0.002274 0.397070 9 C 0.093158 -0.021024 -0.010550 -0.055827 0.000220 -0.018451 10 H -0.021035 0.000960 -0.000565 -0.006389 0.000397 0.000461 11 H -0.010552 -0.000566 -0.000293 0.001085 -0.000016 0.000187 12 C -0.055842 -0.006396 0.001086 -0.052698 0.000009 -0.055906 13 H 0.000218 0.000398 -0.000016 0.000011 0.000004 0.000217 14 C -0.018443 0.000460 0.000187 -0.055847 0.000215 0.093454 15 H 0.000187 -0.000011 0.000000 0.001085 -0.000016 -0.010558 16 H 0.000461 -0.000005 -0.000011 -0.006385 0.000398 -0.021017 7 8 9 10 11 12 1 C 0.003388 0.000559 0.093158 -0.021035 -0.010552 -0.055842 2 H -0.000042 0.001855 -0.021024 0.000960 -0.000566 -0.006396 3 H -0.000062 -0.000042 -0.010550 -0.000565 -0.000293 0.001086 4 C -0.044486 -0.049697 -0.055827 -0.006389 0.001085 -0.052698 5 H -0.002380 0.002274 0.000220 0.000397 -0.000016 0.000009 6 C 0.387633 0.397070 -0.018451 0.000461 0.000187 -0.055906 7 H 0.471783 -0.024080 0.000187 -0.000011 0.000000 0.001086 8 H -0.024080 0.474428 0.000462 -0.000005 -0.000011 -0.006405 9 C 0.000187 0.000462 5.373281 0.397088 0.387635 0.438539 10 H -0.000011 -0.000005 0.397088 0.474354 -0.024083 -0.049696 11 H 0.000000 -0.000011 0.387635 -0.024083 0.471760 -0.044481 12 C 0.001086 -0.006405 0.438539 -0.049696 -0.044481 5.303792 13 H -0.000016 0.000399 -0.042377 0.002273 -0.002379 0.407695 14 C -0.010562 -0.021054 -0.112820 0.000553 0.003385 0.438345 15 H -0.000292 -0.000563 0.003386 -0.000042 -0.000062 -0.044486 16 H -0.000563 0.000961 0.000555 0.001852 -0.000042 -0.049695 13 14 15 16 1 C 0.000218 -0.018443 0.000187 0.000461 2 H 0.000398 0.000460 -0.000011 -0.000005 3 H -0.000016 0.000187 0.000000 -0.000011 4 C 0.000011 -0.055847 0.001085 -0.006385 5 H 0.000004 0.000215 -0.000016 0.000398 6 C 0.000217 0.093454 -0.010558 -0.021017 7 H -0.000016 -0.010562 -0.000292 -0.000563 8 H 0.000399 -0.021054 -0.000563 0.000961 9 C -0.042377 -0.112820 0.003386 0.000555 10 H 0.002273 0.000553 -0.000042 0.001852 11 H -0.002379 0.003385 -0.000062 -0.000042 12 C 0.407695 0.438345 -0.044486 -0.049695 13 H 0.468743 -0.042399 -0.002380 0.002274 14 C -0.042399 5.373298 0.387633 0.397062 15 H -0.002380 0.387633 0.471786 -0.024087 16 H 0.002274 0.397062 -0.024087 0.474388 Mulliken charges: 1 1 C -0.433470 2 H 0.223858 3 H 0.218409 4 C -0.224979 5 H 0.207304 6 C -0.433444 7 H 0.218418 8 H 0.223849 9 C -0.433462 10 H 0.223887 11 H 0.218432 12 C -0.224946 13 H 0.207335 14 C -0.433467 15 H 0.218421 16 H 0.223853 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008798 4 C -0.017675 6 C 0.008823 9 C 0.008858 12 C -0.017611 14 C 0.008807 APT charges: 1 1 C -0.980442 2 H 0.401561 3 H 0.531868 4 C -0.373505 5 H 0.467452 6 C -0.980401 7 H 0.531913 8 H 0.401458 9 C -0.980306 10 H 0.401572 11 H 0.531868 12 C -0.373591 13 H 0.467415 14 C -0.980411 15 H 0.531973 16 H 0.401574 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.047012 4 C 0.093947 6 C -0.047029 9 C -0.046866 12 C 0.093824 14 C -0.046863 Electronic spatial extent (au): = 569.8452 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0005 Y= 0.0002 Z= 0.0000 Tot= 0.0006 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3751 YY= -35.6422 ZZ= -36.8775 XY= -0.0150 XZ= -2.0264 YZ= -0.0027 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4102 YY= 3.3227 ZZ= 2.0874 XY= -0.0150 XZ= -2.0264 YZ= -0.0027 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0011 YYY= -0.0016 ZZZ= 0.0005 XYY= -0.0017 XXY= 0.0055 XXZ= -0.0015 XZZ= -0.0010 YZZ= -0.0014 YYZ= -0.0021 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.5686 YYYY= -308.2472 ZZZZ= -86.4892 XXXY= -0.1021 XXXZ= -13.2391 YYYX= -0.0317 YYYZ= -0.0175 ZZZX= -2.6551 ZZZY= -0.0037 XXYY= -111.4716 XXZZ= -73.4534 YYZZ= -68.8235 XXYZ= -0.0097 YYXZ= -4.0259 ZZXY= -0.0061 N-N= 2.317676381392D+02 E-N=-1.001876234521D+03 KE= 2.312270770297D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 63.880 -0.012 69.179 -7.405 -0.011 45.873 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 6 0.000106704 -0.000001170 0.000076751 2 1 -0.000029664 -0.000023611 0.000006185 3 1 -0.000008377 -0.000026386 0.000006052 4 6 -0.000045760 0.000051828 -0.000050079 5 1 0.000002910 0.000000748 -0.000001229 6 6 0.000007381 0.000030503 -0.000010798 7 1 -0.000009332 0.000011508 0.000003407 8 1 0.000024492 -0.000014057 0.000007791 9 6 -0.000023286 -0.000013851 -0.000010329 10 1 -0.000027427 0.000024795 -0.000003945 11 1 -0.000007819 0.000014437 -0.000001790 12 6 -0.000012636 0.000017326 -0.000025865 13 1 -0.000005292 -0.000016945 -0.000009921 14 6 0.000002135 -0.000037530 0.000012195 15 1 0.000023188 0.000003617 0.000013942 16 1 0.000002782 -0.000021212 -0.000012368 ------------------------------------------------------------------- Cartesian Forces: Max 0.000106704 RMS 0.000027387 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 0.3144 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 6 0 1.001552 -1.201211 0.259670 2 1 0 0.814514 -1.274709 1.314364 3 1 0 1.304002 -2.124686 -0.201386 4 6 0 1.412563 -0.004737 -0.277449 5 1 0 1.804617 0.000251 -1.279318 6 6 0 0.951979 1.211069 0.253759 7 1 0 1.297608 2.126579 -0.195868 8 1 0 0.830565 1.281626 1.320420 9 6 0 -0.997876 -1.204287 -0.259736 10 1 0 -0.810145 -1.277467 -1.314343 11 1 0 -1.297178 -2.128821 0.201337 12 6 0 -1.412338 -0.009045 0.277575 13 1 0 -1.804091 -0.005217 1.279577 14 6 0 -0.955908 1.208260 -0.253825 15 1 0 -1.304399 2.122678 0.195821 16 1 0 -0.835164 1.279183 -1.320531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073669 0.000000 3 H 1.075572 1.805425 0.000000 4 C 1.374400 2.122348 2.124089 0.000000 5 H 2.111139 3.054998 2.434731 1.075859 0.000000 6 C 2.412796 2.706081 3.385017 1.404458 2.131524 7 H 3.371846 3.752724 4.251273 2.135972 2.439711 8 H 2.705348 2.556392 3.760718 2.132284 3.057668 9 C 2.065794 2.401563 2.479754 2.692480 3.216275 10 H 2.401162 3.090247 2.534970 2.763226 2.910459 11 H 2.479521 2.535267 2.632174 3.476157 4.043071 12 C 2.692294 2.763278 3.476182 2.878912 3.573905 13 H 3.215936 2.910311 4.042974 3.573680 4.423884 14 C 3.146566 3.429103 4.027217 2.661123 3.182989 15 H 4.045952 4.157303 5.000163 3.483068 4.043107 16 H 3.467407 4.023241 4.173109 2.790832 2.933565 6 7 8 9 10 6 C 0.000000 7 H 1.076931 0.000000 8 H 1.075865 1.797554 0.000000 9 C 3.146356 4.045738 3.466966 0.000000 10 H 3.428824 4.157058 4.022793 1.073682 0.000000 11 H 4.026950 4.999911 4.172624 1.075608 1.805351 12 C 2.660684 3.482649 2.789977 1.374440 2.122671 13 H 3.182386 4.042527 2.932413 2.111217 3.055318 14 C 1.974255 2.434133 2.382250 2.412920 2.706434 15 H 2.434262 2.631326 2.555419 3.371971 3.753114 16 H 2.382626 2.555712 3.122384 2.705436 2.556779 11 12 13 14 15 11 H 0.000000 12 C 2.124271 0.000000 13 H 2.435006 1.075869 0.000000 14 C 3.385225 1.404474 2.131494 0.000000 15 H 4.251509 2.136019 2.439705 1.076935 0.000000 16 H 3.760855 2.132276 3.057624 1.075858 1.797495 16 16 H 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): 4.5905416 4.0337659 2.4715514 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 231.7664046838 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\chair guess\chairTS_guess_opt_freqtoTSBerny_irc.chk" B after Tr= 0.000007 -0.000012 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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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) = -231.620553207 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= 4.76D-02 1.01D-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= 1.86D-03 1.39D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.15D-05 9.41D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.60D-07 5.68D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.38D-10 6.28D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.27D-12 3.82D-07. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.38D-14 1.59D-08. InvSVY: IOpt=1 It= 1 EMax= 2.22D-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 6 0.012655389 0.001242041 0.002269301 2 1 -0.000523406 0.000135763 -0.000491440 3 1 0.000051185 0.000063331 -0.000004458 4 6 0.000018643 -0.003498782 -0.000405012 5 1 0.000052167 -0.000132444 0.000013130 6 6 -0.012672398 0.002351176 -0.001558767 7 1 -0.000013689 -0.000182064 0.000169704 8 1 0.000423010 0.000053503 -0.000244639 9 6 -0.012576092 0.001190307 -0.002202411 10 1 0.000465178 0.000185681 0.000494018 11 1 -0.000067338 0.000104247 0.000008902 12 6 -0.000067121 -0.003536720 0.000328837 13 1 -0.000054858 -0.000150544 -0.000024522 14 6 0.012676240 0.002319718 0.001559000 15 1 0.000028539 -0.000190141 -0.000152062 16 1 -0.000395449 0.000044927 0.000240418 ------------------------------------------------------------------- Cartesian Forces: Max 0.012676240 RMS 0.003805225 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 = 0.000006134 at pt 1 Maximum DWI gradient std dev = 0.024323315 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 = 0.31434 NET REACTION COORDINATE UP TO THIS POINT = 0.31434 # 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 6 0 1.024435 -1.198510 0.263131 2 1 0 0.802938 -1.272146 1.310265 3 1 0 1.306427 -2.125683 -0.202301 4 6 0 1.412492 -0.011207 -0.277953 5 1 0 1.806158 -0.002429 -1.279127 6 6 0 0.929139 1.214930 0.250395 7 1 0 1.297945 2.125334 -0.193227 8 1 0 0.838781 1.283480 1.321458 9 6 0 -1.020695 -1.201637 -0.263146 10 1 0 -0.799070 -1.274564 -1.310288 11 1 0 -1.299748 -2.129679 0.202315 12 6 0 -1.412346 -0.015557 0.278011 13 1 0 -1.805786 -0.008010 1.279285 14 6 0 -0.933025 1.212101 -0.250449 15 1 0 -1.304588 2.121332 0.193272 16 1 0 -0.843046 1.280938 -1.321517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072833 0.000000 3 H 1.075079 1.808281 0.000000 4 C 1.361268 2.117536 2.118486 0.000000 5 H 2.102441 3.053453 2.432589 1.075824 0.000000 6 C 2.415355 2.706436 3.392193 1.419927 2.142560 7 H 3.366157 3.748118 4.251035 2.141286 2.442301 8 H 2.704588 2.555901 3.763365 2.136228 3.058172 9 C 2.111760 2.409612 2.504607 2.708827 3.234411 10 H 2.409689 3.071438 2.526887 2.748235 2.899399 11 H 2.504516 2.526698 2.637400 3.474886 4.045555 12 C 2.708782 2.748099 3.474918 2.879032 3.575419 13 H 3.234193 2.899041 4.045429 3.575236 4.426244 14 C 3.147452 3.408940 4.019734 2.645503 3.168025 15 H 4.055932 4.147895 5.001101 3.486015 4.044140 16 H 3.485148 4.019176 4.180663 2.801092 2.943996 6 7 8 9 10 6 C 0.000000 7 H 1.077800 0.000000 8 H 1.077051 1.792713 0.000000 9 C 3.147281 4.055825 3.484885 0.000000 10 H 3.408815 4.147843 4.018983 1.072820 0.000000 11 H 4.019535 5.000960 4.180364 1.075075 1.808278 12 C 2.645263 3.485851 2.800688 1.361259 2.117521 13 H 3.167650 4.043833 2.943375 2.102428 3.053444 14 C 1.928343 2.411326 2.369659 2.415363 2.706419 15 H 2.411299 2.631079 2.562973 3.366161 3.748113 16 H 2.369790 2.563178 3.132709 2.704606 2.555905 11 12 13 14 15 11 H 0.000000 12 C 2.118471 0.000000 13 H 2.432574 1.075825 0.000000 14 C 3.392193 1.419917 2.142537 0.000000 15 H 4.251024 2.141282 2.442278 1.077799 0.000000 16 H 3.763370 2.136234 3.058173 1.077043 1.792727 16 16 H 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): 4.5882328 4.0312192 2.4696941 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 231.7489997839 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\chair guess\chairTS_guess_opt_freqtoTSBerny_irc.chk" B after Tr= -0.000006 -0.000017 0.000001 Rot= 1.000000 -0.000002 0.000046 0.000004 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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) = -231.623978153 A.U. after 10 cycles NFock= 10 Conv=0.76D-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= 4.67D-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= 1.85D-03 1.27D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.07D-05 8.28D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.58D-07 5.38D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.57D-10 5.57D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.54D-12 3.65D-07. 29 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.67D-14 1.81D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-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 6 0.022725860 0.001912068 0.003969716 2 1 -0.000829364 0.000256854 -0.000680040 3 1 0.000353909 0.000020513 0.000007819 4 6 0.000010078 -0.005630765 -0.000709340 5 1 0.000160454 -0.000214000 0.000032373 6 6 -0.022884534 0.003784641 -0.003347254 7 1 -0.000086589 -0.000249183 0.000246612 8 1 0.000533478 0.000134729 -0.000227001 9 6 -0.022728600 0.001840520 -0.003956350 10 1 0.000829623 0.000258881 0.000669104 11 1 -0.000353577 0.000017154 -0.000007282 12 6 -0.000020060 -0.005634125 0.000700820 13 1 -0.000164714 -0.000215114 -0.000034255 14 6 0.022894446 0.003834917 0.003359629 15 1 0.000087900 -0.000249023 -0.000247483 16 1 -0.000528310 0.000131932 0.000222932 ------------------------------------------------------------------- Cartesian Forces: Max 0.022894446 RMS 0.006829944 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 = 0.000017068 at pt 18 Maximum DWI gradient std dev = 0.017213413 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 = 0.31423 NET REACTION COORDINATE UP TO THIS POINT = 0.62857 # 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 6 0 1.047393 -1.196541 0.266838 2 1 0 0.792673 -1.269537 1.305682 3 1 0 1.312302 -2.126505 -0.202163 4 6 0 1.412431 -0.016783 -0.278652 5 1 0 1.808613 -0.004589 -1.278744 6 6 0 0.906078 1.218569 0.246737 7 1 0 1.296804 2.123802 -0.190907 8 1 0 0.844078 1.285151 1.321162 9 6 0 -1.043657 -1.199742 -0.266849 10 1 0 -0.788816 -1.271924 -1.305722 11 1 0 -1.305610 -2.130530 0.202176 12 6 0 -1.412289 -0.021138 0.278703 13 1 0 -1.808280 -0.010182 1.278886 14 6 0 -0.909958 1.215797 -0.246785 15 1 0 -1.303437 2.119798 0.190940 16 1 0 -0.848302 1.282577 -1.321216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072105 0.000000 3 H 1.074697 1.810527 0.000000 4 C 1.350051 2.112725 2.113481 0.000000 5 H 2.095001 3.051473 2.430613 1.075776 0.000000 6 C 2.419324 2.706454 3.399419 1.434755 2.153550 7 H 3.361013 3.742816 4.250350 2.145501 2.444460 8 H 2.704021 2.555251 3.765521 2.139500 3.058311 9 C 2.158082 2.418643 2.532512 2.726150 3.253885 10 H 2.418737 3.052957 2.522469 2.734180 2.890243 11 H 2.532417 2.522266 2.648956 3.476617 4.051066 12 C 2.726123 2.734053 3.476665 2.879184 3.577726 13 H 3.253699 2.889922 4.050971 3.577561 4.429833 14 C 3.148715 3.389100 4.013903 2.629403 3.153555 15 H 4.065743 4.138106 5.002771 3.487325 4.044484 16 H 3.501657 4.013313 4.188357 2.808236 2.952592 6 7 8 9 10 6 C 0.000000 7 H 1.078725 0.000000 8 H 1.078270 1.787358 0.000000 9 C 3.148565 4.065645 3.501430 0.000000 10 H 3.389004 4.138065 4.013165 1.072106 0.000000 11 H 4.013728 5.002641 4.188098 1.074695 1.810534 12 C 2.629205 3.487189 2.807900 1.350046 2.112720 13 H 3.153236 4.044222 2.952063 2.094993 3.051474 14 C 1.881903 2.386922 2.353702 2.419319 2.706433 15 H 2.386898 2.628132 2.566293 3.361012 3.742808 16 H 2.353810 2.566464 3.137885 2.704027 2.555241 11 12 13 14 15 11 H 0.000000 12 C 2.113474 0.000000 13 H 2.430609 1.075776 0.000000 14 C 3.399414 1.434742 2.153528 0.000000 15 H 4.250344 2.145497 2.444445 1.078725 0.000000 16 H 3.765522 2.139508 3.058319 1.078268 1.787373 16 16 H 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): 4.5848999 4.0270878 2.4667881 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 231.7259614579 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\chair guess\chairTS_guess_opt_freqtoTSBerny_irc.chk" B after Tr= 0.000000 -0.000010 -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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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) = -231.628972932 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= 4.65D-02 8.60D-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= 1.83D-03 1.12D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.96D-05 8.10D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.54D-07 5.00D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.78D-10 4.58D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.89D-12 3.89D-07. 29 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.98D-14 1.89D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-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 6 0.029270067 0.001631753 0.005351593 2 1 -0.000920994 0.000292555 -0.000776655 3 1 0.000883474 -0.000031302 0.000127332 4 6 -0.000092052 -0.006006759 -0.001183733 5 1 0.000312152 -0.000202722 0.000057065 6 6 -0.029349676 0.004451313 -0.004769292 7 1 -0.000286993 -0.000272187 0.000260876 8 1 0.000357347 0.000150693 -0.000300665 9 6 -0.029273404 0.001537944 -0.005348365 10 1 0.000919900 0.000295367 0.000776429 11 1 -0.000882461 -0.000034494 -0.000127472 12 6 0.000089149 -0.006012512 0.001176776 13 1 -0.000316099 -0.000204267 -0.000058741 14 6 0.029354361 0.004528617 0.004775598 15 1 0.000288735 -0.000272041 -0.000261916 16 1 -0.000353506 0.000148040 0.000301169 ------------------------------------------------------------------- Cartesian Forces: Max 0.029354361 RMS 0.008739059 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 = 0.000017501 at pt 28 Maximum DWI gradient std dev = 0.010874221 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 = 0.31422 NET REACTION COORDINATE UP TO THIS POINT = 0.94279 # 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 6 0 1.070535 -1.195341 0.270895 2 1 0 0.784206 -1.267232 1.300958 3 1 0 1.322721 -2.127302 -0.200539 4 6 0 1.412283 -0.021253 -0.279604 5 1 0 1.812049 -0.005976 -1.278175 6 6 0 0.883030 1.221859 0.242760 7 1 0 1.293554 2.122246 -0.189019 8 1 0 0.846125 1.286473 1.319622 9 6 0 -1.066802 -1.198616 -0.270904 10 1 0 -0.780356 -1.269594 -1.300999 11 1 0 -1.316018 -2.131364 0.200551 12 6 0 -1.412142 -0.025612 0.279651 13 1 0 -1.811750 -0.011584 1.278304 14 6 0 -0.886907 1.219150 -0.242804 15 1 0 -1.300175 2.118247 0.189044 16 1 0 -0.850318 1.283880 -1.319669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071532 0.000000 3 H 1.074430 1.812239 0.000000 4 C 1.341016 2.108345 2.109435 0.000000 5 H 2.089032 3.049452 2.429150 1.075728 0.000000 6 C 2.424625 2.706496 3.406864 1.448551 2.164232 7 H 3.356731 3.737382 4.249664 2.148695 2.446308 8 H 2.703625 2.554524 3.767213 2.142011 3.058102 9 C 2.204941 2.429338 2.564610 2.744471 3.274869 10 H 2.429436 3.036122 2.523808 2.721997 2.884062 11 H 2.564512 2.523600 2.669051 3.482347 4.060629 12 C 2.744454 2.721880 3.482407 2.879264 3.580868 13 H 3.274709 2.883773 4.060559 3.580721 4.434809 14 C 3.150434 3.370150 4.010359 2.612706 3.139632 15 H 4.075148 4.128252 5.005602 3.486334 4.043636 16 H 3.516548 4.005936 4.196512 2.811490 2.958657 6 7 8 9 10 6 C 0.000000 7 H 1.079657 0.000000 8 H 1.079430 1.781771 0.000000 9 C 3.150300 4.075059 3.516352 0.000000 10 H 3.370071 4.128217 4.005817 1.071534 0.000000 11 H 4.010199 5.005479 4.196283 1.074429 1.812246 12 C 2.612538 3.486220 2.811206 1.341011 2.108340 13 H 3.139358 4.043411 2.958202 2.089028 3.049453 14 C 1.835335 2.360696 2.334333 2.424612 2.706468 15 H 2.360674 2.621140 2.564500 3.356725 3.737366 16 H 2.334422 2.564646 3.137481 2.703620 2.554500 11 12 13 14 15 11 H 0.000000 12 C 2.109429 0.000000 13 H 2.429149 1.075728 0.000000 14 C 3.406852 1.448538 2.164211 0.000000 15 H 4.249657 2.148692 2.446299 1.079657 0.000000 16 H 3.767206 2.142017 3.058111 1.079429 1.781784 16 16 H 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): 4.5807006 4.0208255 2.4627507 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 231.6923622144 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\chair guess\chairTS_guess_opt_freqtoTSBerny_irc.chk" B after Tr= 0.000000 -0.000005 0.000000 Rot= 1.000000 0.000000 0.000097 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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) = -231.634839551 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= 4.64D-02 7.73D-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= 1.81D-03 1.09D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.84D-05 8.64D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.48D-07 4.54D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.90D-10 3.83D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.11D-12 4.07D-07. 29 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.12D-14 2.19D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-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 6 0.032456527 0.000906009 0.006282571 2 1 -0.000772487 0.000258869 -0.000795637 3 1 0.001565714 -0.000065188 0.000311869 4 6 -0.000268307 -0.005135222 -0.001608084 5 1 0.000460285 -0.000111701 0.000085688 6 6 -0.031999564 0.004296987 -0.005687666 7 1 -0.000570600 -0.000262496 0.000218456 8 1 0.000004050 0.000125461 -0.000399942 9 6 -0.032458879 0.000801739 -0.006279980 10 1 0.000772018 0.000261160 0.000795524 11 1 -0.001564713 -0.000070559 -0.000311943 12 6 0.000266368 -0.005139539 0.001602091 13 1 -0.000463906 -0.000113715 -0.000087137 14 6 0.032002270 0.004385342 0.005693219 15 1 0.000572043 -0.000261249 -0.000219450 16 1 -0.000000820 0.000124102 0.000400421 ------------------------------------------------------------------- Cartesian Forces: Max 0.032458879 RMS 0.009580183 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 = 0.000014759 at pt 33 Maximum DWI gradient std dev = 0.007879738 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 = 0.31420 NET REACTION COORDINATE UP TO THIS POINT = 1.25699 # 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 6 0 1.093922 -1.194799 0.275287 2 1 0 0.778129 -1.265505 1.296329 3 1 0 1.338617 -2.128019 -0.197234 4 6 0 1.412010 -0.024599 -0.280777 5 1 0 1.816469 -0.006341 -1.277370 6 6 0 0.860329 1.224661 0.238528 7 1 0 1.287957 2.120798 -0.187656 8 1 0 0.844864 1.287384 1.317055 9 6 0 -1.090191 -1.198149 -0.275294 10 1 0 -0.774281 -1.267849 -1.296371 11 1 0 -1.331907 -2.132135 0.197246 12 6 0 -1.411870 -0.028959 0.280819 13 1 0 -1.816199 -0.011968 1.277488 14 6 0 -0.864205 1.222016 -0.238569 15 1 0 -1.294569 2.116813 0.187673 16 1 0 -0.849031 1.284784 -1.317096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071098 0.000000 3 H 1.074268 1.813507 0.000000 4 C 1.334075 2.104499 2.106358 0.000000 5 H 2.084526 3.047552 2.428282 1.075695 0.000000 6 C 2.430988 2.706774 3.414544 1.461054 2.174285 7 H 3.353378 3.732182 4.249130 2.150996 2.447758 8 H 2.703431 2.553845 3.768533 2.143832 3.057578 9 C 2.252443 2.442367 2.601896 2.763740 3.297459 10 H 2.442464 3.021933 2.532259 2.712374 2.881623 11 H 2.601795 2.532051 2.699505 3.492749 4.075017 12 C 2.763731 2.712269 3.492817 2.879186 3.584779 13 H 3.297318 2.881362 4.074966 3.584646 4.441127 14 C 3.152666 3.352750 4.009597 2.595570 3.126337 15 H 4.084035 4.118892 5.010033 3.482910 4.041373 16 H 3.529743 3.997701 4.205606 2.810827 2.962005 6 7 8 9 10 6 C 0.000000 7 H 1.080536 0.000000 8 H 1.080460 1.776250 0.000000 9 C 3.152547 4.083953 3.529573 0.000000 10 H 3.352682 4.118859 3.997604 1.071100 0.000000 11 H 4.009449 5.009917 4.205402 1.074267 1.813512 12 C 2.595428 3.482813 2.810586 1.334070 2.104494 13 H 3.126099 4.041178 2.961611 2.084525 3.047553 14 C 1.789315 2.332852 2.311959 2.430970 2.706743 15 H 2.332833 2.609660 2.557465 3.353369 3.732161 16 H 2.312032 2.557590 3.131778 2.703418 2.553811 11 12 13 14 15 11 H 0.000000 12 C 2.106354 0.000000 13 H 2.428285 1.075695 0.000000 14 C 3.414528 1.461041 2.174267 0.000000 15 H 4.249123 2.150994 2.447755 1.080536 0.000000 16 H 3.768519 2.143838 3.057588 1.080458 1.776262 16 16 H 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): 4.5761194 4.0117000 2.4575072 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 231.6460121875 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\chair guess\chairTS_guess_opt_freqtoTSBerny_irc.chk" B after Tr= 0.000000 0.000003 0.000000 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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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) = -231.640990496 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= 4.62D-02 6.89D-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= 1.80D-03 1.05D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.73D-05 9.00D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.42D-07 4.38D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.97D-10 4.12D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.21D-12 3.94D-07. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.16D-14 2.35D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-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 6 0.033121629 0.000209316 0.006710155 2 1 -0.000469502 0.000167310 -0.000741002 3 1 0.002275757 -0.000068489 0.000511896 4 6 -0.000473266 -0.003717614 -0.001867107 5 1 0.000578600 0.000026067 0.000118330 6 6 -0.031394442 0.003546313 -0.006012417 7 1 -0.000840206 -0.000225040 0.000150127 8 1 -0.000369555 0.000075749 -0.000466310 9 6 -0.033122349 0.000102800 -0.006708034 10 1 0.000469462 0.000168666 0.000741023 11 1 -0.002274965 -0.000076068 -0.000511925 12 6 0.000469880 -0.003720532 0.001861748 13 1 -0.000582104 0.000023719 -0.000119597 14 6 0.031397239 0.003634897 0.006017454 15 1 0.000841379 -0.000222840 -0.000151065 16 1 0.000372442 0.000075746 0.000466725 ------------------------------------------------------------------- Cartesian Forces: Max 0.033122349 RMS 0.009578932 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= -0.0033069975 Current lowest Hessian eigenvalue = 0.0004438327 Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000011621 at pt 45 Maximum DWI gradient std dev = 0.006453800 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 = 0.31418 NET REACTION COORDINATE UP TO THIS POINT = 1.57118 # 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 6 0 1.117707 -1.194718 0.279965 2 1 0 0.774903 -1.264627 1.291992 3 1 0 1.360749 -2.128489 -0.192158 4 6 0 1.411605 -0.026904 -0.282110 5 1 0 1.821852 -0.005489 -1.276259 6 6 0 0.838462 1.226860 0.234192 7 1 0 1.280201 2.119544 -0.186791 8 1 0 0.840665 1.287809 1.313791 9 6 0 -1.113975 -1.198145 -0.279971 10 1 0 -0.771053 -1.266961 -1.292034 11 1 0 -1.354033 -2.132677 0.192170 12 6 0 -1.411467 -0.031266 0.282148 13 1 0 -1.821613 -0.011137 1.276367 14 6 0 -0.842335 1.224276 -0.234229 15 1 0 -1.286806 2.115581 0.186801 16 1 0 -0.844809 1.285213 -1.313827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070794 0.000000 3 H 1.074196 1.814435 0.000000 4 C 1.328945 2.101225 2.104124 0.000000 5 H 2.081327 3.045890 2.427966 1.075684 0.000000 6 C 2.438055 2.707487 3.422415 1.472067 2.183392 7 H 3.350910 3.727564 4.248800 2.152577 2.448692 8 H 2.703421 2.553375 3.769543 2.145073 3.056748 9 C 2.300857 2.458322 2.645281 2.783948 3.321762 10 H 2.458417 3.011176 2.548830 2.705862 2.883525 11 H 2.645179 2.548625 2.741854 3.508272 4.094809 12 C 2.783944 2.705767 3.508346 2.878913 3.589380 13 H 3.321638 2.883292 4.094773 3.589261 4.448682 14 C 3.155581 3.337581 4.012030 2.578369 3.113847 15 H 4.092486 4.110705 5.016501 3.477289 4.037726 16 H 3.541426 3.989417 4.216158 2.806688 2.962837 6 7 8 9 10 6 C 0.000000 7 H 1.081316 0.000000 8 H 1.081321 1.771079 0.000000 9 C 3.155475 4.092410 3.541280 0.000000 10 H 3.337521 4.110672 3.989337 1.070796 0.000000 11 H 4.011894 5.016391 4.215977 1.074195 1.814440 12 C 2.578248 3.477206 2.806483 1.328941 2.101219 13 H 3.113642 4.037559 2.962497 2.081327 3.045891 14 C 1.744850 2.304108 2.287552 2.438033 2.707453 15 H 2.304091 2.594053 2.545869 3.350899 3.727539 16 H 2.287612 2.545975 3.121732 2.703401 2.553333 11 12 13 14 15 11 H 0.000000 12 C 2.104121 0.000000 13 H 2.427972 1.075684 0.000000 14 C 3.422395 1.472054 2.183376 0.000000 15 H 4.248794 2.152576 2.448695 1.081316 0.000000 16 H 3.769524 2.145077 3.056759 1.081320 1.771089 16 16 H 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): 4.5718121 3.9985261 2.4508664 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 231.5821354608 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\chair guess\chairTS_guess_opt_freqtoTSBerny_irc.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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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) = -231.646996287 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= 4.61D-02 6.24D-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= 1.80D-03 9.85D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.64D-05 9.14D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.39D-07 4.26D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.05D-10 4.21D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.25D-12 3.67D-07. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.15D-14 2.31D-08. InvSVY: IOpt=1 It= 1 EMax= 5.55D-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 6 0.032135521 -0.000198839 0.006672145 2 1 -0.000104890 0.000042063 -0.000639665 3 1 0.002898858 -0.000028504 0.000685061 4 6 -0.000611614 -0.002293092 -0.001921881 5 1 0.000655011 0.000174318 0.000152864 6 6 -0.028260263 0.002482272 -0.005712759 7 1 -0.001004975 -0.000175430 0.000088191 8 1 -0.000641054 0.000013522 -0.000472276 9 6 -0.032135266 -0.000302320 -0.006670421 10 1 0.000105296 0.000042289 0.000639772 11 1 -0.002898439 -0.000038010 -0.000685055 12 6 0.000606406 -0.002294871 0.001917084 13 1 -0.000658474 0.000171801 -0.000153979 14 6 0.028264312 0.002562890 0.005717358 15 1 0.001005885 -0.000172632 -0.000089050 16 1 0.000643683 0.000014544 0.000472610 ------------------------------------------------------------------- Cartesian Forces: Max 0.032135521 RMS 0.008981047 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 = 0.000008705 at pt 33 Maximum DWI gradient std dev = 0.005516301 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 = 0.31416 NET REACTION COORDINATE UP TO THIS POINT = 1.88533 # 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 6 0 1.142145 -1.194871 0.284873 2 1 0 0.774891 -1.264836 1.288082 3 1 0 1.389707 -2.128422 -0.185326 4 6 0 1.411127 -0.028309 -0.283531 5 1 0 1.828179 -0.003293 -1.274772 6 6 0 0.818078 1.228362 0.229987 7 1 0 1.270920 2.118494 -0.186262 8 1 0 0.834290 1.287643 1.310245 9 6 0 -1.138414 -1.198376 -0.284877 10 1 0 -0.771036 -1.267172 -1.288123 11 1 0 -1.382989 -2.132705 0.185338 12 6 0 -1.410994 -0.032673 0.283566 13 1 0 -1.827971 -0.008965 1.274870 14 6 0 -0.821947 1.225837 -0.230021 15 1 0 -1.277519 2.114558 0.186264 16 1 0 -0.838410 1.285059 -1.310278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070607 0.000000 3 H 1.074193 1.815133 0.000000 4 C 1.325255 2.098514 2.102517 0.000000 5 H 2.079181 3.044523 2.428029 1.075693 0.000000 6 C 2.445422 2.708775 3.430341 1.481428 2.191250 7 H 3.349170 3.723796 4.248578 2.153575 2.448953 8 H 2.703524 2.553266 3.770242 2.145832 3.055592 9 C 2.350654 2.477771 2.695606 2.805212 3.347953 10 H 2.477863 3.004451 2.574242 2.702928 2.890240 11 H 2.695504 2.574041 2.797365 3.529222 4.120427 12 C 2.805214 2.702845 3.529299 2.878539 3.594651 13 H 3.347844 2.890031 4.120403 3.594544 4.457369 14 C 3.159525 3.325354 4.018017 2.561711 3.102488 15 H 4.100831 4.104472 5.025441 3.470073 4.033023 16 H 3.552063 3.981981 4.228697 2.799922 2.961723 6 7 8 9 10 6 C 0.000000 7 H 1.081973 0.000000 8 H 1.082005 1.766492 0.000000 9 C 3.159430 4.100762 3.551938 0.000000 10 H 3.325301 4.104439 3.981917 1.070608 0.000000 11 H 4.017893 5.025338 4.228537 1.074193 1.815137 12 C 2.561609 3.470003 2.799750 1.325252 2.098509 13 H 3.102311 4.032880 2.961432 2.079182 3.044525 14 C 1.703319 2.275708 2.262600 2.445397 2.708738 15 H 2.275694 2.575526 2.531177 3.349158 3.723767 16 H 2.262649 2.531265 3.108870 2.703498 2.553216 11 12 13 14 15 11 H 0.000000 12 C 2.102515 0.000000 13 H 2.428037 1.075693 0.000000 14 C 3.430320 1.481416 2.191237 0.000000 15 H 4.248573 2.153575 2.448961 1.081973 0.000000 16 H 3.770218 2.145835 3.055605 1.082004 1.766501 16 16 H 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): 4.5684955 3.9795557 2.4424456 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 231.4892683280 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\chair guess\chairTS_guess_opt_freqtoTSBerny_irc.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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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) = -231.652568638 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= 4.60D-02 5.76D-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= 1.82D-03 9.15D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.59D-05 9.12D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.39D-07 4.56D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.10D-10 4.23D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.23D-12 3.66D-07. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.11D-14 2.14D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-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 6 0.030169867 -0.000280118 0.006261479 2 1 0.000251874 -0.000089935 -0.000518120 3 1 0.003350551 0.000058825 0.000804090 4 6 -0.000567037 -0.001137645 -0.001792020 5 1 0.000687685 0.000303323 0.000183779 6 6 -0.023351906 0.001350559 -0.004848372 7 1 -0.001015038 -0.000130498 0.000054928 8 1 -0.000751849 -0.000053743 -0.000416160 9 6 -0.030169543 -0.000377425 -0.006260121 10 1 -0.000251047 -0.000090836 0.000518299 11 1 -0.003350647 0.000047939 -0.000804067 12 6 0.000560638 -0.001138908 0.001787789 13 1 -0.000691088 0.000300798 -0.000184764 14 6 0.023357558 0.001417470 0.004852514 15 1 0.001015733 -0.000127597 -0.000055679 16 1 0.000754248 -0.000052209 0.000416425 ------------------------------------------------------------------- Cartesian Forces: Max 0.030169867 RMS 0.008009977 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 = 0.000006359 at pt 33 Maximum DWI gradient std dev = 0.005027006 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 = 0.31411 NET REACTION COORDINATE UP TO THIS POINT = 2.19944 # 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 6 0 1.167543 -1.195037 0.289944 2 1 0 0.778439 -1.266316 1.284693 3 1 0 1.425828 -2.127429 -0.176873 4 6 0 1.410750 -0.028967 -0.284963 5 1 0 1.835427 0.000294 -1.272869 6 6 0 0.800011 1.229099 0.226231 7 1 0 1.261153 2.117582 -0.185776 8 1 0 0.826785 1.286738 1.306883 9 6 0 -1.163812 -1.198624 -0.289947 10 1 0 -0.774573 -1.268664 -1.284734 11 1 0 -1.419113 -2.131829 0.176886 12 6 0 -1.410623 -0.033332 0.284994 13 1 0 -1.835255 -0.005405 1.272958 14 6 0 -0.803874 1.226625 -0.226262 15 1 0 -1.267747 2.113674 0.185772 16 1 0 -0.830881 1.284170 -1.306912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070519 0.000000 3 H 1.074237 1.815711 0.000000 4 C 1.322643 2.096347 2.101297 0.000000 5 H 2.077803 3.043460 2.428205 1.075716 0.000000 6 C 2.452666 2.710701 3.438084 1.488977 2.197578 7 H 3.347912 3.721029 4.248213 2.154041 2.448361 8 H 2.703607 2.553608 3.770534 2.146176 3.054082 9 C 2.402395 2.501282 2.753489 2.827807 3.376237 10 H 2.501369 3.002300 2.608946 2.704076 2.902154 11 H 2.753390 2.608752 2.866855 3.555764 4.152080 12 C 2.827812 2.704004 3.555843 2.878371 3.600682 13 H 3.376142 2.901970 4.152067 3.600587 4.467121 14 C 3.165028 3.316844 4.027864 2.546473 3.092764 15 H 4.109630 4.101077 5.037242 3.462203 4.027865 16 H 3.562319 3.976344 4.243670 2.791706 2.959510 6 7 8 9 10 6 C 0.000000 7 H 1.082499 0.000000 8 H 1.082519 1.762671 0.000000 9 C 3.164945 4.109566 3.562214 0.000000 10 H 3.316798 4.101042 3.976293 1.070520 0.000000 11 H 4.027751 5.037147 4.243531 1.074236 1.815714 12 C 2.546387 3.462145 2.791565 1.322640 2.096342 13 H 3.092614 4.027744 2.959263 2.077806 3.043461 14 C 1.666494 2.249396 2.239017 2.452641 2.710662 15 H 2.249384 2.556051 2.515507 3.347899 3.720997 16 H 2.239055 2.515577 3.095123 2.703577 2.553551 11 12 13 14 15 11 H 0.000000 12 C 2.101297 0.000000 13 H 2.428215 1.075716 0.000000 14 C 3.438061 1.488966 2.197568 0.000000 15 H 4.248210 2.154042 2.448374 1.082499 0.000000 16 H 3.770507 2.146178 3.054096 1.082518 1.762678 16 16 H 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): 4.5668569 3.9525533 2.4316589 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 231.3466096495 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\chair guess\chairTS_guess_opt_freqtoTSBerny_irc.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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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) = -231.657542838 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= 4.59D-02 5.32D-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= 1.86D-03 8.36D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.59D-05 9.03D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.40D-07 4.42D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.11D-10 4.05D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.17D-12 3.55D-07. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.04D-14 1.93D-08. InvSVY: IOpt=1 It= 1 EMax= 5.55D-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 6 0.027680903 -0.000127535 0.005588547 2 1 0.000558952 -0.000204761 -0.000394945 3 1 0.003578478 0.000184867 0.000856796 4 6 -0.000243446 -0.000337327 -0.001526875 5 1 0.000681411 0.000393533 0.000203690 6 6 -0.017529809 0.000337792 -0.003593500 7 1 -0.000874558 -0.000099793 0.000058147 8 1 -0.000707320 -0.000120421 -0.000314348 9 6 -0.027681180 -0.000216961 -0.005587513 10 1 -0.000557786 -0.000206656 0.000395179 11 1 -0.003579187 0.000173320 -0.000856776 12 6 0.000236789 -0.000339005 0.001523229 13 1 -0.000684667 0.000391131 -0.000204563 14 6 0.017536823 0.000387951 0.003597131 15 1 0.000875104 -0.000097271 -0.000058760 16 1 0.000709493 -0.000118863 0.000314560 ------------------------------------------------------------------- Cartesian Forces: Max 0.027681180 RMS 0.006881774 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 = 0.000004327 at pt 33 Maximum DWI gradient std dev = 0.004926622 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 = 0.31401 NET REACTION COORDINATE UP TO THIS POINT = 2.51345 # 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 6 0 1.194083 -1.195030 0.295074 2 1 0 0.785859 -1.269137 1.281918 3 1 0 1.468793 -2.125093 -0.167139 4 6 0 1.410798 -0.029033 -0.286315 5 1 0 1.843530 0.005190 -1.270588 6 6 0 0.785164 1.229044 0.223273 7 1 0 1.252184 2.116695 -0.184942 8 1 0 0.819323 1.284919 1.304172 9 6 0 -1.190353 -1.198703 -0.295076 10 1 0 -0.781979 -1.271511 -1.281956 11 1 0 -1.462088 -2.129632 0.167152 12 6 0 -1.410677 -0.033400 0.286343 13 1 0 -1.843395 -0.000536 1.270668 14 6 0 -0.789020 1.226613 -0.223300 15 1 0 -1.258773 2.112813 0.184932 16 1 0 -0.823395 1.282368 -1.304198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070514 0.000000 3 H 1.074301 1.816267 0.000000 4 C 1.320806 2.094699 2.100247 0.000000 5 H 2.076923 3.042674 2.428196 1.075742 0.000000 6 C 2.459371 2.713234 3.445287 1.494608 2.202175 7 H 3.346837 3.719274 4.247352 2.153969 2.446787 8 H 2.703493 2.554373 3.770246 2.146150 3.052227 9 C 2.456385 2.529286 2.818798 2.852050 3.406674 10 H 2.529367 3.005258 2.652809 2.709856 2.919485 11 H 2.818704 2.652626 2.949888 3.587704 4.189471 12 C 2.852058 2.709795 3.587781 2.879006 3.607684 13 H 3.406593 2.919324 4.189466 3.607600 4.477882 14 C 3.172660 3.312808 4.041634 2.533736 3.085288 15 H 4.119522 4.101401 5.052071 3.454878 4.023045 16 H 3.572869 3.973396 4.261199 2.783428 2.957161 6 7 8 9 10 6 C 0.000000 7 H 1.082900 0.000000 8 H 1.082881 1.759738 0.000000 9 C 3.172587 4.119464 3.572782 0.000000 10 H 3.312767 4.101365 3.973356 1.070515 0.000000 11 H 4.041533 5.051983 4.261081 1.074301 1.816269 12 C 2.533665 3.454829 2.783315 1.320804 2.094693 13 H 3.085162 4.022944 2.956956 2.076926 3.042675 14 C 1.636304 2.227158 2.218860 2.459345 2.713194 15 H 2.227150 2.538056 2.501317 3.346824 3.719239 16 H 2.218890 2.501372 3.082551 2.703461 2.554311 11 12 13 14 15 11 H 0.000000 12 C 2.100247 0.000000 13 H 2.428207 1.075742 0.000000 14 C 3.445265 1.494599 2.202168 0.000000 15 H 4.247351 2.153971 2.446804 1.082899 0.000000 16 H 3.770217 2.146151 3.052241 1.082880 1.759744 16 16 H 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): 4.5674610 3.9154055 2.4178778 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 231.1272951990 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\chair guess\chairTS_guess_opt_freqtoTSBerny_irc.chk" B after Tr= 0.000000 0.000066 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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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) = -231.661873282 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= 4.57D-02 4.91D-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= 1.91D-03 7.51D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.63D-05 8.98D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.43D-07 4.44D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.08D-10 3.84D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.07D-12 3.30D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.93D-14 1.77D-08. InvSVY: IOpt=1 It= 1 EMax= 3.47D-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 6 0.024978111 0.000121621 0.004765011 2 1 0.000794356 -0.000284372 -0.000281149 3 1 0.003565670 0.000326183 0.000843513 4 6 0.000380524 0.000129780 -0.001187413 5 1 0.000645863 0.000436699 0.000206447 6 6 -0.011836124 -0.000434571 -0.002234640 7 1 -0.000641630 -0.000083508 0.000091277 8 1 -0.000563430 -0.000180072 -0.000195652 9 6 -0.024979254 0.000040813 -0.004764241 10 1 -0.000792979 -0.000287052 0.000281420 11 1 -0.003566998 0.000314757 -0.000843515 12 6 -0.000386617 0.000126670 0.001184357 13 1 -0.000648863 0.000434508 -0.000207218 14 6 0.011843910 -0.000400984 0.002237707 15 1 0.000642084 -0.000081670 -0.000091732 16 1 0.000565377 -0.000178801 0.000195828 ------------------------------------------------------------------- Cartesian Forces: Max 0.024979254 RMS 0.005807205 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 = 0.000002414 at pt 33 Maximum DWI gradient std dev = 0.005022652 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 = 0.31390 NET REACTION COORDINATE UP TO THIS POINT = 2.82734 # 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 6 0 1.221624 -1.194732 0.300095 2 1 0 0.797253 -1.273165 1.279836 3 1 0 1.517093 -2.121150 -0.156734 4 6 0 1.411705 -0.028662 -0.287489 5 1 0 1.852319 0.011138 -1.268076 6 6 0 0.774085 1.228242 0.221357 7 1 0 1.245101 2.115738 -0.183369 8 1 0 0.812865 1.282065 1.302446 9 6 0 -1.217896 -1.198494 -0.300096 10 1 0 -0.793354 -1.275577 -1.279871 11 1 0 -1.510405 -2.125843 0.156747 12 6 0 -1.411591 -0.033035 0.287514 13 1 0 -1.852223 0.005382 1.268147 14 6 0 -0.777932 1.225842 -0.221381 15 1 0 -1.251685 2.111876 0.183354 16 1 0 -0.816911 1.279528 -1.302469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070577 0.000000 3 H 1.074357 1.816860 0.000000 4 C 1.319509 2.093525 2.099216 0.000000 5 H 2.076309 3.042113 2.427779 1.075767 0.000000 6 C 2.465217 2.716238 3.451585 1.498430 2.205071 7 H 3.345669 3.718359 4.245692 2.153381 2.444308 8 H 2.703020 2.555378 3.769219 2.145812 3.050131 9 C 2.512270 2.561754 2.889984 2.878101 3.438955 10 H 2.561828 3.013658 2.704550 2.720643 2.941999 11 H 2.889896 2.704381 3.043688 3.624120 4.231397 12 C 2.878111 2.720591 3.624192 2.881258 3.615925 13 H 3.438886 2.941860 4.231396 3.615853 4.489554 14 C 3.182663 3.313593 4.058778 2.524414 3.080470 15 H 4.130925 4.105962 5.069546 3.449238 4.019277 16 H 3.584104 3.973671 4.280758 2.776378 2.955466 6 7 8 9 10 6 C 0.000000 7 H 1.083193 0.000000 8 H 1.083122 1.757693 0.000000 9 C 3.182601 4.130873 3.584034 0.000000 10 H 3.313557 4.105926 3.973642 1.070578 0.000000 11 H 4.058689 5.069468 4.280660 1.074357 1.816862 12 C 2.524357 3.449198 2.776288 1.319507 2.093519 13 H 3.080365 4.019194 2.955298 2.076313 3.042114 14 C 1.613934 2.210435 2.203598 2.465192 2.716199 15 H 2.210429 2.523577 2.490646 3.345657 3.718324 16 H 2.203621 2.490688 3.072744 2.702987 2.555313 11 12 13 14 15 11 H 0.000000 12 C 2.099217 0.000000 13 H 2.427792 1.075767 0.000000 14 C 3.451564 1.498422 2.205067 0.000000 15 H 4.245693 2.153384 2.444328 1.083193 0.000000 16 H 3.769191 2.145812 3.050145 1.083121 1.757698 16 16 H 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): 4.5706087 3.8674113 2.4008196 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 230.8119162294 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\chair guess\chairTS_guess_opt_freqtoTSBerny_irc.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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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) = -231.665614937 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= 4.56D-02 4.53D-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= 1.96D-03 7.80D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.71D-05 9.03D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.46D-07 4.42D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.01D-10 3.73D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.97D-12 3.00D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.82D-14 1.58D-08. InvSVY: IOpt=1 It= 1 EMax= 5.55D-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 6 0.022286719 0.000352678 0.003903633 2 1 0.000949307 -0.000320436 -0.000184005 3 1 0.003344004 0.000446748 0.000774780 4 6 0.001200300 0.000350596 -0.000837562 5 1 0.000594207 0.000437705 0.000191040 6 6 -0.007260879 -0.000930689 -0.001076687 7 1 -0.000405329 -0.000075440 0.000137576 8 1 -0.000399196 -0.000225703 -0.000091510 9 6 -0.022288638 0.000280509 -0.003903054 10 1 -0.000947867 -0.000323651 0.000184294 11 1 -0.003345830 0.000436118 -0.000774816 12 6 -0.001205367 0.000345344 0.000835053 13 1 -0.000596865 0.000435760 -0.000191712 14 6 0.007268787 -0.000910434 0.001079183 15 1 0.000405724 -0.000074311 -0.000137872 16 1 0.000400923 -0.000224792 0.000091661 ------------------------------------------------------------------- Cartesian Forces: Max 0.022288638 RMS 0.004929267 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 = 0.000000841 at pt 32 Maximum DWI gradient std dev = 0.005246060 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 = 0.31388 NET REACTION COORDINATE UP TO THIS POINT = 3.14123 # 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 6 0 1.249763 -1.194110 0.304815 2 1 0 0.812324 -1.278037 1.278465 3 1 0 1.568252 -2.115653 -0.146414 4 6 0 1.413858 -0.027999 -0.288412 5 1 0 1.861565 0.017770 -1.265545 6 6 0 0.766488 1.226809 0.220485 7 1 0 1.240205 2.114690 -0.180817 8 1 0 0.807736 1.278187 1.301762 9 6 0 -1.246037 -1.197963 -0.304815 10 1 0 -0.808402 -1.280500 -1.278496 11 1 0 -1.561589 -2.120509 0.146427 12 6 0 -1.413750 -0.032380 0.288434 13 1 0 -1.861508 0.011984 1.265607 14 6 0 -0.770325 1.224430 -0.220506 15 1 0 -1.246782 2.110842 0.180798 16 1 0 -0.811756 1.275662 -1.301783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070696 0.000000 3 H 1.074377 1.817500 0.000000 4 C 1.318582 2.092735 2.098166 0.000000 5 H 2.075809 3.041711 2.426928 1.075790 0.000000 6 C 2.470124 2.719499 3.456804 1.500869 2.206638 7 H 3.344262 3.717954 4.243183 2.152406 2.441269 8 H 2.702137 2.556334 3.767460 2.145265 3.047995 9 C 2.569180 2.598083 2.964367 2.905878 3.472492 10 H 2.598150 3.027343 2.761807 2.736323 2.968905 11 H 2.964288 2.761654 3.143515 3.663464 4.275966 12 C 2.905888 2.736279 3.663530 2.885851 3.625610 13 H 3.472433 2.968787 4.275968 3.625548 4.502004 14 C 3.194691 3.318739 4.078061 2.518699 3.078145 15 H 4.143770 4.114522 5.088688 3.445839 4.016800 16 H 3.595941 3.977020 4.301202 2.771247 2.954700 6 7 8 9 10 6 C 0.000000 7 H 1.083413 0.000000 8 H 1.083283 1.756362 0.000000 9 C 3.194638 4.143724 3.595886 0.000000 10 H 3.318707 4.114487 3.976999 1.070697 0.000000 11 H 4.077985 5.088620 4.301121 1.074376 1.817502 12 C 2.518652 3.445806 2.771177 1.318581 2.092730 13 H 3.078058 4.016732 2.954563 2.075814 3.041712 14 C 1.598834 2.199174 2.193277 2.470101 2.719461 15 H 2.199170 2.513142 2.484134 3.344251 3.717919 16 H 2.193294 2.484165 3.066139 2.702104 2.556270 11 12 13 14 15 11 H 0.000000 12 C 2.098167 0.000000 13 H 2.426942 1.075790 0.000000 14 C 3.456784 1.500862 2.206635 0.000000 15 H 4.243185 2.152409 2.441292 1.083413 0.000000 16 H 3.767432 2.145265 3.048008 1.083283 1.756366 16 16 H 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): 4.5762604 3.8101078 2.3808348 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 230.4032357087 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\chair guess\chairTS_guess_opt_freqtoTSBerny_irc.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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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) = -231.668867439 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= 4.54D-02 4.19D-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= 2.01D-03 9.07D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.81D-05 9.20D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.50D-07 4.59D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.96D-10 3.64D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.88D-12 2.69D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.74D-14 1.41D-08. 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 6 0.019755080 0.000516689 0.003101903 2 1 0.001027894 -0.000318066 -0.000108926 3 1 0.002992784 0.000515953 0.000669283 4 6 0.002013575 0.000437965 -0.000529553 5 1 0.000538239 0.000412798 0.000163607 6 6 -0.004231367 -0.001205951 -0.000275126 7 1 -0.000233817 -0.000068792 0.000180262 8 1 -0.000273973 -0.000253928 -0.000019394 9 6 -0.019757531 0.000452702 -0.003101447 10 1 -0.001026519 -0.000321566 0.000109212 11 1 -0.002994883 0.000506529 -0.000669350 12 6 -0.002017580 0.000430488 0.000527509 13 1 -0.000540529 0.000411088 -0.000164182 14 6 0.004238969 -0.001194451 0.000277100 15 1 0.000234163 -0.000068183 -0.000180421 16 1 0.000275496 -0.000253275 0.000019524 ------------------------------------------------------------------- Cartesian Forces: Max 0.019757531 RMS 0.004260835 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 = 0.005694230 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 = 0.31401 NET REACTION COORDINATE UP TO THIS POINT = 3.45524 # 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 6 0 1.278135 -1.193189 0.309105 2 1 0 0.830495 -1.283328 1.277731 3 1 0 1.619960 -2.108921 -0.136796 4 6 0 1.417421 -0.027130 -0.289059 5 1 0 1.871078 0.024808 -1.263163 6 6 0 0.761423 1.224857 0.220465 7 1 0 1.236969 2.113602 -0.177224 8 1 0 0.803607 1.273391 1.301954 9 6 0 -1.274413 -1.197134 -0.309105 10 1 0 -0.826550 -1.285853 -1.277759 11 1 0 -1.613328 -2.113941 0.136808 12 6 0 -1.417319 -0.031524 0.289077 13 1 0 -1.871061 0.018992 1.263217 14 6 0 -0.765249 1.222492 -0.220483 15 1 0 -1.243541 2.109763 0.177204 16 1 0 -0.807601 1.270876 -1.301973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070860 0.000000 3 H 1.074354 1.818171 0.000000 4 C 1.317913 2.092210 2.097155 0.000000 5 H 2.075362 3.041410 2.425811 1.075817 0.000000 6 C 2.474226 2.722787 3.461039 1.502471 2.207398 7 H 3.342616 3.717694 4.240049 2.151233 2.438118 8 H 2.700915 2.556975 3.765165 2.144632 3.046028 9 C 2.626347 2.637445 3.039481 2.935180 3.506777 10 H 2.637503 3.045707 2.822171 2.756323 2.999207 11 H 3.039412 2.822037 3.244848 3.704265 4.321487 12 C 2.935190 2.756287 3.704323 2.893098 3.636782 13 H 3.506728 2.999108 4.321490 3.636730 4.515112 14 C 3.208020 3.327187 4.098114 2.516010 3.077637 15 H 4.157612 4.126239 5.108378 3.444478 4.015289 16 H 3.607975 3.982736 4.321309 2.767948 2.954575 6 7 8 9 10 6 C 0.000000 7 H 1.083590 0.000000 8 H 1.083400 1.755485 0.000000 9 C 3.207977 4.157572 3.607932 0.000000 10 H 3.327160 4.126206 3.982720 1.070861 0.000000 11 H 4.098050 5.108319 4.321245 1.074354 1.818172 12 C 2.515973 3.444452 2.767894 1.317911 2.092206 13 H 3.077567 4.015235 2.954465 2.075367 3.041411 14 C 1.589078 2.191991 2.186714 2.474205 2.722752 15 H 2.191988 2.505706 2.481007 3.342606 3.717661 16 H 2.186726 2.481030 3.062096 2.700884 2.556913 11 12 13 14 15 11 H 0.000000 12 C 2.097157 0.000000 13 H 2.425825 1.075817 0.000000 14 C 3.461023 1.502466 2.207397 0.000000 15 H 4.240052 2.151237 2.438141 1.083590 0.000000 16 H 3.765139 2.144631 3.046040 1.083399 1.755488 16 16 H 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): 4.5841995 3.7463479 2.3586986 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 229.9235112985 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\chair guess\chairTS_guess_opt_freqtoTSBerny_irc.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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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) = -231.671718659 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= 4.53D-02 3.89D-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= 2.05D-03 1.02D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.90D-05 9.45D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.55D-07 4.74D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.95D-10 3.54D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.82D-12 2.45D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.67D-14 1.31D-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 6 0.017446846 0.000620917 0.002412255 2 1 0.001045526 -0.000291852 -0.000056973 3 1 0.002599551 0.000530674 0.000549381 4 6 0.002641972 0.000476994 -0.000287854 5 1 0.000483110 0.000379449 0.000133318 6 6 -0.002505994 -0.001351863 0.000210037 7 1 -0.000139695 -0.000060990 0.000211975 8 1 -0.000202672 -0.000267628 0.000023208 9 6 -0.017449605 0.000564432 -0.002411881 10 1 -0.001044292 -0.000295425 0.000057241 11 1 -0.002601696 0.000522568 -0.000549466 12 6 -0.002645148 0.000467786 0.000286185 13 1 -0.000485063 0.000377949 -0.000133799 14 6 0.002513146 -0.001345251 -0.000208496 15 1 0.000139991 -0.000060664 -0.000212033 16 1 0.000204021 -0.000267097 -0.000023098 ------------------------------------------------------------------- Cartesian Forces: Max 0.017449605 RMS 0.003737011 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 = 0.006131992 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 = 0.31415 NET REACTION COORDINATE UP TO THIS POINT = 3.76938 # 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 6 0 1.306539 -1.192007 0.312911 2 1 0 0.851170 -1.288717 1.277509 3 1 0 1.670791 -2.101314 -0.128236 4 6 0 1.422331 -0.026081 -0.289444 5 1 0 1.880717 0.032149 -1.261014 6 6 0 0.757901 1.222445 0.221098 7 1 0 1.234610 2.112532 -0.172601 8 1 0 0.799898 1.267760 1.302828 9 6 0 -1.302823 -1.196043 -0.312910 10 1 0 -0.847201 -1.291313 -1.277533 11 1 0 -1.664192 -2.106494 0.128247 12 6 0 -1.422234 -0.030491 0.289460 13 1 0 -1.880737 0.026303 1.261060 14 6 0 -0.761714 1.220089 -0.221115 15 1 0 -1.241178 2.108697 0.172580 16 1 0 -0.803865 1.265255 -1.302844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071057 0.000000 3 H 1.074304 1.818849 0.000000 4 C 1.317431 2.091846 2.096262 0.000000 5 H 2.074965 3.041177 2.424649 1.075851 0.000000 6 C 2.477703 2.725920 3.464503 1.503642 2.207754 7 H 3.340789 3.717303 4.236593 2.150013 2.435177 8 H 2.699458 2.557117 3.762587 2.144010 3.044370 9 C 2.683362 2.679124 3.113839 2.965775 3.541508 10 H 2.679174 3.068014 2.883968 2.779912 3.032056 11 H 3.113781 2.883853 3.344835 3.745559 4.366947 12 C 2.965783 2.779881 3.745608 2.902878 3.649298 13 H 3.541467 3.031973 4.366949 3.649255 4.528733 14 C 3.221965 3.337870 4.117939 2.515484 3.078154 15 H 4.171954 4.140195 5.127791 3.444564 4.014158 16 H 3.619752 3.990005 4.340209 2.765949 2.954536 6 7 8 9 10 6 C 0.000000 7 H 1.083746 0.000000 8 H 1.083492 1.754851 0.000000 9 C 3.221930 4.171920 3.619719 0.000000 10 H 3.337848 4.140166 3.989994 1.071058 0.000000 11 H 4.117887 5.127743 4.340158 1.074304 1.818849 12 C 2.515454 3.444542 2.765907 1.317429 2.091842 13 H 3.078097 4.014115 2.954448 2.074969 3.041178 14 C 1.582652 2.187263 2.182499 2.477685 2.725889 15 H 2.187261 2.499738 2.480045 3.340780 3.717273 16 H 2.182509 2.480062 3.059671 2.699429 2.557061 11 12 13 14 15 11 H 0.000000 12 C 2.096264 0.000000 13 H 2.424661 1.075851 0.000000 14 C 3.464488 1.503637 2.207754 0.000000 15 H 4.236596 2.150017 2.435198 1.083746 0.000000 16 H 3.762563 2.144008 3.044381 1.083492 1.754854 16 16 H 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): 4.5942562 3.6788654 2.3352193 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 229.4000025459 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\chair guess\chairTS_guess_opt_freqtoTSBerny_irc.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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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) = -231.674229412 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= 4.51D-02 3.70D-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= 2.07D-03 1.11D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.99D-05 9.72D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.58D-07 4.84D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.98D-10 3.44D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.79D-12 2.49D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.63D-14 1.33D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 294 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 6 0.015369980 0.000686553 0.001843003 2 1 0.001021631 -0.000256228 -0.000024133 3 1 0.002222839 0.000509335 0.000433233 4 6 0.003011833 0.000504159 -0.000111600 5 1 0.000428455 0.000347392 0.000106098 6 6 -0.001598954 -0.001431701 0.000498365 7 1 -0.000098680 -0.000053215 0.000234325 8 1 -0.000171207 -0.000272934 0.000047377 9 6 -0.015372891 0.000636853 -0.001842690 10 1 -0.001020568 -0.000259721 0.000024373 11 1 -0.002224874 0.000502467 -0.000433321 12 6 -0.003014462 0.000493973 0.000110231 13 1 -0.000430125 0.000346082 -0.000106493 14 6 0.001605671 -0.001427576 -0.000497164 15 1 0.000098932 -0.000053005 -0.000234317 16 1 0.000172419 -0.000272433 -0.000047286 ------------------------------------------------------------------- Cartesian Forces: Max 0.015372891 RMS 0.003299643 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 = 0.006331258 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 = 0.31422 NET REACTION COORDINATE UP TO THIS POINT = 4.08361 # 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 6 0 1.334882 -1.190585 0.316224 2 1 0 0.873870 -1.294032 1.277679 3 1 0 1.720106 -2.093098 -0.120893 4 6 0 1.428376 -0.024844 -0.289599 5 1 0 1.890320 0.039803 -1.259122 6 6 0 0.755222 1.219592 0.222276 7 1 0 1.232550 2.111506 -0.166912 8 1 0 0.796109 1.261302 1.304272 9 6 0 -1.331172 -1.194713 -0.316222 10 1 0 -0.869880 -1.296705 -1.277699 11 1 0 -1.713544 -2.098433 0.120904 12 6 0 -1.428285 -0.029275 0.289613 13 1 0 -1.890376 0.033928 1.259160 14 6 0 -0.759023 1.217243 -0.222290 15 1 0 -1.239112 2.107676 0.166892 16 1 0 -0.800049 1.258809 -1.304287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071275 0.000000 3 H 1.074242 1.819512 0.000000 4 C 1.317086 2.091573 2.095528 0.000000 5 H 2.074628 3.040994 2.423593 1.075893 0.000000 6 C 2.480682 2.728783 3.467373 1.504584 2.207914 7 H 3.338816 3.716609 4.233027 2.148811 2.432598 8 H 2.697826 2.556655 3.759902 2.143446 3.043082 9 C 2.740045 2.722608 3.186776 2.997400 3.576465 10 H 2.722650 3.093643 2.946263 2.806412 3.066806 11 H 3.186728 2.946167 3.442157 3.786812 4.411843 12 C 2.997406 2.806386 3.786852 2.914794 3.662853 13 H 3.576430 3.066737 4.411844 3.662817 4.542625 14 C 3.236058 3.350037 4.136993 2.516352 3.079026 15 H 4.186439 4.155738 5.146483 3.445507 4.012849 16 H 3.630911 3.998193 4.357393 2.764640 2.953997 6 7 8 9 10 6 C 0.000000 7 H 1.083891 0.000000 8 H 1.083572 1.754341 0.000000 9 C 3.236030 4.186412 3.630886 0.000000 10 H 3.350019 4.155714 3.998186 1.071275 0.000000 11 H 4.136952 5.146444 4.357354 1.074242 1.819513 12 C 2.516328 3.445490 2.764607 1.317085 2.091569 13 H 3.078980 4.012814 2.953927 2.074632 3.040995 14 C 1.578158 2.183835 2.179626 2.480667 2.728756 15 H 2.183834 2.494104 2.480344 3.338809 3.716582 16 H 2.179632 2.480357 3.058154 2.697801 2.556606 11 12 13 14 15 11 H 0.000000 12 C 2.095530 0.000000 13 H 2.423604 1.075893 0.000000 14 C 3.467361 1.504581 2.207915 0.000000 15 H 4.233030 2.148815 2.432617 1.083890 0.000000 16 H 3.759882 2.143445 3.043091 1.083572 1.754343 16 16 H 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): 4.6063490 3.6096987 2.3110500 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 228.8554523116 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\chair guess\chairTS_guess_opt_freqtoTSBerny_irc.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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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) = -231.676443079 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= 4.48D-02 3.67D-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= 2.07D-03 1.17D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.04D-05 9.95D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.61D-07 4.90D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.05D-10 3.33D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.79D-12 2.51D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.59D-14 1.34D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 294 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 6 0.013512574 0.000726459 0.001381899 2 1 0.000973338 -0.000220187 -0.000004501 3 1 0.001888026 0.000471476 0.000330322 4 6 0.003138152 0.000525136 0.000011772 5 1 0.000372591 0.000318845 0.000083369 6 6 -0.001124309 -0.001469520 0.000687070 7 1 -0.000083163 -0.000047072 0.000251647 8 1 -0.000161465 -0.000274782 0.000062029 9 6 -0.013515528 0.000682854 -0.001381639 10 1 -0.000972442 -0.000223505 0.000004707 11 1 -0.001889876 0.000465684 -0.000330404 12 6 -0.003140451 0.000514700 -0.000012892 13 1 -0.000374030 0.000317718 -0.000083687 14 6 0.001130625 -0.001466637 -0.000686132 15 1 0.000083380 -0.000046897 -0.000251604 16 1 0.000162578 -0.000274273 -0.000061955 ------------------------------------------------------------------- Cartesian Forces: Max 0.013515528 RMS 0.002918173 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 = 0.006341489 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 = 0.31426 NET REACTION COORDINATE UP TO THIS POINT = 4.39786 # 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 6 0 1.363120 -1.188938 0.319054 2 1 0 0.898268 -1.299204 1.278155 3 1 0 1.767719 -2.084428 -0.114830 4 6 0 1.435292 -0.023410 -0.289554 5 1 0 1.899673 0.047804 -1.257503 6 6 0 0.752982 1.216308 0.223974 7 1 0 1.230500 2.110522 -0.160052 8 1 0 0.791894 1.253954 1.306265 9 6 0 -1.359416 -1.193156 -0.319052 10 1 0 -0.894256 -1.301960 -1.278171 11 1 0 -1.761194 -2.089911 0.114841 12 6 0 -1.435207 -0.027863 0.289565 13 1 0 -1.899765 0.041900 1.257534 14 6 0 -0.756769 1.213965 -0.223986 15 1 0 -1.237058 2.106697 0.160033 16 1 0 -0.795805 1.251474 -1.306277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071504 0.000000 3 H 1.074178 1.820145 0.000000 4 C 1.316841 2.091354 2.094954 0.000000 5 H 2.074356 3.040856 2.422710 1.075939 0.000000 6 C 2.483247 2.731338 3.469775 1.505377 2.207957 7 H 3.336700 3.715515 4.229451 2.147645 2.430432 8 H 2.696035 2.555528 3.757198 2.142955 3.042183 9 C 2.796319 2.767572 3.258074 3.029781 3.611417 10 H 2.767607 3.122171 3.008609 2.835287 3.102955 11 H 3.258035 3.008531 3.536383 3.827726 4.455907 12 C 3.029785 2.835264 3.827757 2.928338 3.677033 13 H 3.611388 3.102898 4.455905 3.677004 4.556443 14 C 3.250040 3.363271 4.155038 2.518040 3.079736 15 H 4.200883 4.172526 5.164277 3.446873 4.010926 16 H 3.641191 4.006886 4.372578 2.763485 2.952423 6 7 8 9 10 6 C 0.000000 7 H 1.084029 0.000000 8 H 1.083644 1.753901 0.000000 9 C 3.250018 4.200862 3.641172 0.000000 10 H 3.363258 4.172507 4.006882 1.071504 0.000000 11 H 4.155006 5.164247 4.372549 1.074178 1.820146 12 C 2.518022 3.446860 2.763460 1.316840 2.091351 13 H 3.079699 4.010899 2.952368 2.074359 3.040856 14 C 1.574808 2.181087 2.177526 2.483235 2.731316 15 H 2.181086 2.488234 2.481463 3.336694 3.715493 16 H 2.177531 2.481473 3.057150 2.696014 2.555486 11 12 13 14 15 11 H 0.000000 12 C 2.094955 0.000000 13 H 2.422719 1.075939 0.000000 14 C 3.469765 1.505374 2.207958 0.000000 15 H 4.229454 2.147647 2.430448 1.084029 0.000000 16 H 3.757181 2.142954 3.042191 1.083644 1.753903 16 16 H 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): 4.6204087 3.5402364 2.2866655 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 228.3058441005 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\chair guess\chairTS_guess_opt_freqtoTSBerny_irc.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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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) = -231.678394467 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= 4.46D-02 3.68D-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= 2.07D-03 1.20D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.06D-05 1.01D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.63D-07 4.90D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.15D-10 3.21D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.82D-12 2.52D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.56D-14 1.34D-08. InvSVY: IOpt=1 It= 1 EMax= 4.72D-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 6 0.011858748 0.000746135 0.001012192 2 1 0.000913165 -0.000187592 0.000006964 3 1 0.001599993 0.000428866 0.000243160 4 6 0.003075757 0.000536094 0.000096905 5 1 0.000314938 0.000292831 0.000064406 6 6 -0.000862996 -0.001470818 0.000827751 7 1 -0.000076464 -0.000043067 0.000266737 8 1 -0.000161544 -0.000275319 0.000071596 9 6 -0.011861658 0.000707979 -0.001011981 10 1 -0.000912417 -0.000190686 -0.000006793 11 1 -0.001601636 0.000423983 -0.000243230 12 6 -0.003077851 0.000525981 -0.000097810 13 1 -0.000316186 0.000291886 -0.000064657 14 6 0.000868912 -0.001468582 -0.000827020 15 1 0.000076654 -0.000042897 -0.000266681 16 1 0.000162586 -0.000274792 -0.000071538 ------------------------------------------------------------------- Cartesian Forces: Max 0.011861658 RMS 0.002578906 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 = 0.006287084 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 = 0.31427 NET REACTION COORDINATE UP TO THIS POINT = 4.71214 # 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 6 0 1.391227 -1.187076 0.321423 2 1 0 0.924168 -1.304226 1.278894 3 1 0 1.813634 -2.075391 -0.110075 4 6 0 1.442809 -0.021774 -0.289332 5 1 0 1.908509 0.056165 -1.256183 6 6 0 0.750951 1.212615 0.226220 7 1 0 1.228373 2.109571 -0.151865 8 1 0 0.787018 1.245626 1.308828 9 6 0 -1.387531 -1.191385 -0.321420 10 1 0 -0.920135 -1.307069 -1.278906 11 1 0 -1.807147 -2.081017 0.110086 12 6 0 -1.442729 -0.026252 0.289341 13 1 0 -1.908636 0.050234 1.256208 14 6 0 -0.754724 1.210277 -0.226231 15 1 0 -1.234926 2.105750 0.151847 16 1 0 -0.790898 1.243162 -1.308839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071737 0.000000 3 H 1.074114 1.820737 0.000000 4 C 1.316667 2.091173 2.094514 0.000000 5 H 2.074143 3.040758 2.422002 1.075989 0.000000 6 C 2.485465 2.733608 3.471797 1.506047 2.207903 7 H 3.334428 3.713976 4.225894 2.146511 2.428700 8 H 2.694082 2.553713 3.754514 2.142540 3.041684 9 C 2.852150 2.813839 3.327701 3.062653 3.646100 10 H 2.813867 3.153380 3.070828 2.866138 3.140088 11 H 3.327671 3.070765 3.627473 3.868105 4.498927 12 C 3.062655 2.866118 3.868127 2.942994 3.691373 13 H 3.646075 3.140041 4.498923 3.691350 4.569764 14 C 3.263792 3.377396 4.171998 2.520135 3.079868 15 H 4.215228 4.190449 5.181145 3.448371 4.008059 16 H 3.650409 4.015843 4.385592 2.762047 2.949328 6 7 8 9 10 6 C 0.000000 7 H 1.084163 0.000000 8 H 1.083711 1.753516 0.000000 9 C 3.263776 4.215212 3.650396 0.000000 10 H 3.377387 4.190435 4.015842 1.071737 0.000000 11 H 4.171974 5.181123 4.385570 1.074114 1.820737 12 C 2.520121 3.448361 2.762028 1.316667 2.091171 13 H 3.079840 4.008038 2.949285 2.074146 3.040758 14 C 1.572188 2.178746 2.175919 2.485455 2.733591 15 H 2.178746 2.481955 2.483279 3.334422 3.713958 16 H 2.175922 2.483286 3.056469 2.694065 2.553679 11 12 13 14 15 11 H 0.000000 12 C 2.094515 0.000000 13 H 2.422009 1.075989 0.000000 14 C 3.471789 1.506044 2.207904 0.000000 15 H 4.225897 2.146514 2.428713 1.084163 0.000000 16 H 3.754501 2.142539 3.041691 1.083711 1.753517 16 16 H 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): 4.6363265 3.4714182 2.2624012 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 227.7616366610 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\chair guess\chairTS_guess_opt_freqtoTSBerny_irc.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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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) = -231.680113555 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= 4.44D-02 3.68D-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= 2.05D-03 1.22D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.05D-05 1.02D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.64D-07 4.85D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.27D-10 3.11D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.86D-12 2.53D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.54D-14 1.32D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-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 6 0.010391833 0.000749314 0.000718348 2 1 0.000849111 -0.000159281 0.000013603 3 1 0.001355026 0.000386767 0.000170857 4 6 0.002885007 0.000533963 0.000156339 5 1 0.000256360 0.000268041 0.000048356 6 6 -0.000709255 -0.001439108 0.000940229 7 1 -0.000071733 -0.000041067 0.000280120 8 1 -0.000165241 -0.000274699 0.000077505 9 6 -0.010394638 0.000716002 -0.000718180 10 1 -0.000848490 -0.000162131 -0.000013467 11 1 -0.001356465 0.000382645 -0.000170914 12 6 -0.002886951 0.000524558 -0.000157055 13 1 -0.000257446 0.000267277 -0.000048549 14 6 0.000714748 -0.001437230 -0.000939665 15 1 0.000071904 -0.000040897 -0.000280066 16 1 0.000166230 -0.000274155 -0.000077461 ------------------------------------------------------------------- Cartesian Forces: Max 0.010394638 RMS 0.002275416 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 = 0.006256879 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 = 0.31428 NET REACTION COORDINATE UP TO THIS POINT = 5.02642 # 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 6 0 1.419189 -1.185012 0.323352 2 1 0 0.951470 -1.309106 1.279887 3 1 0 1.857912 -2.066039 -0.106650 4 6 0 1.450676 -0.019943 -0.288946 5 1 0 1.916533 0.064871 -1.255201 6 6 0 0.748996 1.208545 0.229058 7 1 0 1.226175 2.108637 -0.142191 8 1 0 0.781315 1.236233 1.311997 9 6 0 -1.415500 -1.189410 -0.323349 10 1 0 -0.947419 -1.312041 -1.279895 11 1 0 -1.851462 -2.071803 0.106660 12 6 0 -1.450603 -0.024447 0.288953 13 1 0 -1.916695 0.058917 1.255221 14 6 0 -0.752754 1.206212 -0.229068 15 1 0 -1.232724 2.104822 0.142176 16 1 0 -0.785163 1.233788 -1.312007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071969 0.000000 3 H 1.074052 1.821282 0.000000 4 C 1.316543 2.091025 2.094178 0.000000 5 H 2.073979 3.040696 2.421443 1.076041 0.000000 6 C 2.487401 2.735654 3.473513 1.506607 2.207749 7 H 3.331983 3.711972 4.222354 2.145412 2.427419 8 H 2.691975 2.551222 3.751882 2.142205 3.041597 9 C 2.907525 2.861335 3.395683 3.095772 3.680219 10 H 2.861358 3.187205 3.132874 2.898682 3.177848 11 H 3.395661 3.132826 3.715507 3.907781 4.540686 12 C 3.095772 2.898665 3.907797 2.958278 3.705401 13 H 3.680198 3.177809 4.540681 3.705383 4.582128 14 C 3.277264 3.392367 4.187862 2.522330 3.079075 15 H 4.229477 4.209512 5.197117 3.449801 4.003983 16 H 3.658437 4.024937 4.396316 2.759977 2.944275 6 7 8 9 10 6 C 0.000000 7 H 1.084293 0.000000 8 H 1.083775 1.753184 0.000000 9 C 3.277253 4.229465 3.658428 0.000000 10 H 3.392362 4.209503 4.024938 1.071970 0.000000 11 H 4.187845 5.197101 4.396300 1.074052 1.821282 12 C 2.522319 3.449793 2.759963 1.316543 2.091023 13 H 3.079053 4.003966 2.944242 2.073981 3.040696 14 C 1.570076 2.176712 2.174661 2.487394 2.735641 15 H 2.176712 2.475290 2.485816 3.331979 3.711958 16 H 2.174664 2.485821 3.056020 2.691962 2.551196 11 12 13 14 15 11 H 0.000000 12 C 2.094179 0.000000 13 H 2.421449 1.076041 0.000000 14 C 3.473508 1.506605 2.207750 0.000000 15 H 4.222356 2.145413 2.427430 1.084293 0.000000 16 H 3.751872 2.142204 3.041602 1.083775 1.753185 16 16 H 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): 4.6539564 3.4038982 2.2384990 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 227.2297136141 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\chair guess\chairTS_guess_opt_freqtoTSBerny_irc.chk" B after Tr= 0.000000 0.000112 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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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) = -231.681626961 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= 4.42D-02 3.69D-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= 2.02D-03 1.22D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.01D-05 1.02D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.65D-07 4.76D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.39D-10 3.32D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.92D-12 2.52D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.52D-14 1.29D-08. 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 6 0.009094720 0.000740197 0.000487437 2 1 0.000785631 -0.000134763 0.000017217 3 1 0.001147307 0.000347171 0.000111673 4 6 0.002617579 0.000518331 0.000199041 5 1 0.000198702 0.000243683 0.000034922 6 6 -0.000613598 -0.001380541 0.001028813 7 1 -0.000067223 -0.000040882 0.000290959 8 1 -0.000169362 -0.000272305 0.000079823 9 6 -0.009097380 0.000711172 -0.000487309 10 1 -0.000785117 -0.000137371 -0.000017113 11 1 -0.001148559 0.000343686 -0.000111718 12 6 -0.002619388 0.000509864 -0.000199590 13 1 -0.000199646 0.000243094 -0.000035065 14 6 0.000618646 -0.001378871 -0.001028388 15 1 0.000067382 -0.000040713 -0.000290912 16 1 0.000170305 -0.000271752 -0.000079790 ------------------------------------------------------------------- Cartesian Forces: Max 0.009097380 RMS 0.002004054 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 = 0.000000466 at pt 68 Maximum DWI gradient std dev = 0.006313125 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 = 0.31428 NET REACTION COORDINATE UP TO THIS POINT = 5.34070 # 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 6 0 1.446989 -1.182755 0.324870 2 1 0 0.980131 -1.313853 1.281145 3 1 0 1.900617 -2.056408 -0.104564 4 6 0 1.458674 -0.017931 -0.288401 5 1 0 1.923458 0.073881 -1.254594 6 6 0 0.747028 1.204134 0.232527 7 1 0 1.223935 2.107703 -0.130909 8 1 0 0.774673 1.225719 1.315795 9 6 0 -1.443308 -1.187241 -0.324866 10 1 0 -0.976061 -1.316882 -1.281151 11 1 0 -1.894203 -2.062304 0.104574 12 6 0 -1.458608 -0.022461 0.288406 13 1 0 -1.923655 0.067905 1.254610 14 6 0 -0.750769 1.201807 -0.232536 15 1 0 -1.230480 2.103893 0.130895 16 1 0 -0.778484 1.223296 -1.315803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072197 0.000000 3 H 1.073993 1.821778 0.000000 4 C 1.316454 2.090907 2.093919 0.000000 5 H 2.073852 3.040666 2.420996 1.076097 0.000000 6 C 2.489118 2.737553 3.474987 1.507067 2.207485 7 H 3.329354 3.709500 4.218817 2.144348 2.426610 8 H 2.689737 2.548105 3.749337 2.141954 3.041930 9 C 2.962431 2.910045 3.462054 3.128916 3.713481 10 H 2.910063 3.223672 3.194766 2.932705 3.215920 11 H 3.462038 3.194729 3.800583 3.946603 4.580957 12 C 3.128914 2.932690 3.946613 2.973762 3.718669 13 H 3.713463 3.215887 4.580951 3.718655 4.593084 14 C 3.290437 3.408195 4.202641 2.524385 3.077063 15 H 4.243645 4.229760 5.212228 3.451014 3.998482 16 H 3.665190 4.034104 4.404672 2.757005 2.936902 6 7 8 9 10 6 C 0.000000 7 H 1.084419 0.000000 8 H 1.083835 1.752908 0.000000 9 C 3.290430 4.243638 3.665185 0.000000 10 H 3.408193 4.229755 4.034107 1.072198 0.000000 11 H 4.202629 5.212217 4.404662 1.073993 1.821778 12 C 2.524378 3.451009 2.756995 1.316453 2.090906 13 H 3.077046 3.998470 2.936877 2.073853 3.040666 14 C 1.568338 2.174956 2.173677 2.489113 2.737543 15 H 2.174956 2.468342 2.489140 3.329351 3.709489 16 H 2.173679 2.489144 3.055750 2.689727 2.548085 11 12 13 14 15 11 H 0.000000 12 C 2.093920 0.000000 13 H 2.421000 1.076097 0.000000 14 C 3.474983 1.507065 2.207486 0.000000 15 H 4.218818 2.144349 2.426618 1.084419 0.000000 16 H 3.749329 2.141953 3.041934 1.083835 1.752909 16 16 H 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): 4.6731426 3.3381413 2.2151392 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 226.7148352286 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\chair guess\chairTS_guess_opt_freqtoTSBerny_irc.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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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) = -231.682958593 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= 4.40D-02 3.71D-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= 1.98D-03 1.21D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.94D-05 1.00D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.64D-07 4.62D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.51D-10 3.49D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.98D-12 2.51D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.51D-14 1.28D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-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 6 0.007950397 0.000723096 0.000309179 2 1 0.000724740 -0.000113165 0.000018542 3 1 0.000971322 0.000310827 0.000064140 4 6 0.002313688 0.000490387 0.000230345 5 1 0.000144199 0.000219425 0.000024277 6 6 -0.000550797 -0.001302642 0.001091818 7 1 -0.000063024 -0.000042388 0.000297982 8 1 -0.000172019 -0.000267459 0.000078245 9 6 -0.007952896 0.000697846 -0.000309084 10 1 -0.000724317 -0.000115541 -0.000018467 11 1 -0.000972407 0.000307875 -0.000064176 12 6 -0.002315353 0.000482957 -0.000230750 13 1 -0.000145017 0.000219001 -0.000024378 14 6 0.000555387 -0.001301097 -0.001091507 15 1 0.000063178 -0.000042220 -0.000297945 16 1 0.000172919 -0.000266902 -0.000078221 ------------------------------------------------------------------- Cartesian Forces: Max 0.007952896 RMS 0.001762134 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 = 0.006523748 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 = 0.31428 NET REACTION COORDINATE UP TO THIS POINT = 5.65498 # 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 6 0 1.474612 -1.180309 0.326009 2 1 0 1.010117 -1.318457 1.282691 3 1 0 1.941811 -2.046524 -0.103805 4 6 0 1.466616 -0.015761 -0.287697 5 1 0 1.929043 0.083125 -1.254390 6 6 0 0.744983 1.199419 0.236643 7 1 0 1.221683 2.106746 -0.117962 8 1 0 0.767030 1.214068 1.320213 9 6 0 -1.470939 -1.184882 -0.326005 10 1 0 -1.006031 -1.321584 -1.282694 11 1 0 -1.935434 -2.052548 0.103814 12 6 0 -1.466557 -0.020316 0.287701 13 1 0 -1.929273 0.077132 1.254401 14 6 0 -0.748709 1.197098 -0.236650 15 1 0 -1.228224 2.102942 0.117949 16 1 0 -0.770803 1.211670 -1.320220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072418 0.000000 3 H 1.073938 1.822225 0.000000 4 C 1.316385 2.090820 2.093711 0.000000 5 H 2.073748 3.040663 2.420622 1.076156 0.000000 6 C 2.490673 2.739382 3.476269 1.507432 2.207100 7 H 3.326531 3.706563 4.215262 2.143324 2.426287 8 H 2.687407 2.544442 3.746918 2.141793 3.042677 9 C 3.016855 2.959964 3.526849 3.161889 3.745613 10 H 2.959978 3.262831 3.256546 2.968025 3.254022 11 H 3.526838 3.256519 3.882805 3.984435 4.619523 12 C 3.161886 2.968011 3.984441 2.989081 3.730796 13 H 3.745598 3.253995 4.619516 3.730785 4.602245 14 C 3.303302 3.424892 4.216352 2.526123 3.073610 15 H 4.257739 4.251208 5.226506 3.451900 3.991404 16 H 3.670630 4.043312 4.410643 2.752950 2.926963 6 7 8 9 10 6 C 0.000000 7 H 1.084541 0.000000 8 H 1.083893 1.752692 0.000000 9 C 3.303299 4.257736 3.670628 0.000000 10 H 3.424893 4.251206 4.043316 1.072419 0.000000 11 H 4.216346 5.226499 4.410637 1.073938 1.822225 12 C 2.526118 3.451896 2.752943 1.316385 2.090819 13 H 3.073598 3.991395 2.926945 2.073749 3.040664 14 C 1.566885 2.173474 2.172919 2.490669 2.739376 15 H 2.173474 2.461242 2.493306 3.326529 3.706554 16 H 2.172920 2.493308 3.055622 2.687400 2.544428 11 12 13 14 15 11 H 0.000000 12 C 2.093711 0.000000 13 H 2.420625 1.076156 0.000000 14 C 3.476267 1.507431 2.207100 0.000000 15 H 4.215262 2.143325 2.426292 1.084541 0.000000 16 H 3.746913 2.141792 3.042680 1.083893 1.752692 16 16 H 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): 4.6937455 3.2744662 2.1924548 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 226.2203619227 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\chair guess\chairTS_guess_opt_freqtoTSBerny_irc.chk" B after Tr= 0.000000 0.000074 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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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) = -231.684129895 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= 4.38D-02 3.73D-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= 1.93D-03 1.19D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.84D-05 9.81D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.62D-07 4.44D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.60D-10 3.63D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.04D-12 2.49D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.50D-14 1.28D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-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 6 0.006942517 0.000701603 0.000175511 2 1 0.000666961 -0.000093654 0.000017769 3 1 0.000822357 0.000278050 0.000027251 4 6 0.002003204 0.000451831 0.000252796 5 1 0.000095006 0.000195212 0.000016749 6 6 -0.000506106 -0.001212445 0.001125971 7 1 -0.000059584 -0.000045416 0.000299977 8 1 -0.000171951 -0.000259637 0.000072597 9 6 -0.006944856 0.000679662 -0.000175443 10 1 -0.000666616 -0.000095813 -0.000017718 11 1 -0.000823299 0.000275546 -0.000027277 12 6 -0.002004711 0.000445444 -0.000253083 13 1 -0.000095710 0.000194936 -0.000016817 14 6 0.000510242 -0.001210984 -0.001125751 15 1 0.000059740 -0.000045249 -0.000299951 16 1 0.000172805 -0.000259086 -0.000072581 ------------------------------------------------------------------- Cartesian Forces: Max 0.006944856 RMS 0.001547194 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 = 0.006983496 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 = 0.31428 NET REACTION COORDINATE UP TO THIS POINT = 5.96926 # 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 6 0 1.502042 -1.177674 0.326814 2 1 0 1.041384 -1.322887 1.284542 3 1 0 1.981572 -2.036404 -0.104309 4 6 0 1.474358 -0.013462 -0.286837 5 1 0 1.933125 0.092512 -1.254591 6 6 0 0.742824 1.194436 0.241387 7 1 0 1.219428 2.105732 -0.103389 8 1 0 0.758395 1.201319 1.325202 9 6 0 -1.498378 -1.182334 -0.326810 10 1 0 -1.037281 -1.326113 -1.284543 11 1 0 -1.975230 -2.042551 0.104318 12 6 0 -1.474306 -0.018042 0.286840 13 1 0 -1.933388 0.086508 1.254599 14 6 0 -0.746532 1.192122 -0.241394 15 1 0 -1.225965 2.101934 0.103377 16 1 0 -0.762126 1.198948 -1.325208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072630 0.000000 3 H 1.073887 1.822626 0.000000 4 C 1.316329 2.090763 2.093532 0.000000 5 H 2.073656 3.040683 2.420286 1.076218 0.000000 6 C 2.492112 2.741208 3.477404 1.507708 2.206582 7 H 3.323507 3.703171 4.211669 2.142341 2.426454 8 H 2.685032 2.540344 3.744665 2.141720 3.043809 9 C 3.070792 3.011079 3.590124 3.194529 3.776403 10 H 3.011090 3.304702 3.318273 3.004464 3.291915 11 H 3.590116 3.318253 3.962303 4.021177 4.656218 12 C 3.194526 3.004451 4.021179 3.003956 3.741499 13 H 3.776390 3.291893 4.656211 3.741491 4.609338 14 C 3.315852 3.442439 4.229033 2.527420 3.068594 15 H 4.271742 4.273806 5.239968 3.452378 3.982675 16 H 3.674775 4.052542 4.414293 2.747730 2.914372 6 7 8 9 10 6 C 0.000000 7 H 1.084657 0.000000 8 H 1.083948 1.752536 0.000000 9 C 3.315851 4.271740 3.674775 0.000000 10 H 3.442442 4.273806 4.052547 1.072630 0.000000 11 H 4.229030 5.239965 4.414290 1.073887 1.822627 12 C 2.527417 3.452376 2.747725 1.316329 2.090762 13 H 3.068585 3.982668 2.914359 2.073656 3.040683 14 C 1.565651 2.172264 2.172352 2.492109 2.741204 15 H 2.172263 2.454122 2.498329 3.323505 3.703165 16 H 2.172353 2.498331 3.055596 2.685027 2.540334 11 12 13 14 15 11 H 0.000000 12 C 2.093532 0.000000 13 H 2.420287 1.076218 0.000000 14 C 3.477402 1.507707 2.206582 0.000000 15 H 4.211669 2.142342 2.426458 1.084657 0.000000 16 H 3.744661 2.141720 3.043811 1.083948 1.752537 16 16 H 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): 4.7156588 3.2130568 2.1705312 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 225.7484353197 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\chair guess\chairTS_guess_opt_freqtoTSBerny_irc.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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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) = -231.685159855 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= 4.36D-02 3.78D-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= 1.89D-03 1.16D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.73D-05 9.51D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.59D-07 4.42D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.67D-10 3.72D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.08D-12 2.56D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.49D-14 1.26D-08. 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 6 0.006055599 0.000678183 0.000079969 2 1 0.000612025 -0.000075607 0.000014994 3 1 0.000696393 0.000248923 0.000000240 4 6 0.001707256 0.000404414 0.000267283 5 1 0.000052854 0.000171125 0.000012512 6 6 -0.000469944 -0.001115608 0.001128462 7 1 -0.000057180 -0.000049636 0.000295992 8 1 -0.000168315 -0.000248496 0.000063098 9 6 -0.006057792 0.000659133 -0.000079921 10 1 -0.000611749 -0.000077566 -0.000014961 11 1 -0.000697213 0.000246797 -0.000000259 12 6 -0.001708589 0.000399008 -0.000267477 13 1 -0.000053453 0.000170975 -0.000012554 14 6 0.000473647 -0.001114216 -0.001128314 15 1 0.000057344 -0.000049469 -0.000295974 16 1 0.000169118 -0.000247961 -0.000063087 ------------------------------------------------------------------- Cartesian Forces: Max 0.006057792 RMS 0.001356666 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 = 0.007804048 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 = 0.31428 NET REACTION COORDINATE UP TO THIS POINT = 6.28355 # 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 6 0 1.529271 -1.174844 0.327342 2 1 0 1.073854 -1.327085 1.286708 3 1 0 2.020002 -2.026061 -0.105954 4 6 0 1.481805 -0.011073 -0.285825 5 1 0 1.935646 0.101933 -1.255178 6 6 0 0.740530 1.189217 0.246701 7 1 0 1.217163 2.104620 -0.087334 8 1 0 0.748848 1.187565 1.330667 9 6 0 -1.525616 -1.179589 -0.327338 10 1 0 -1.069736 -1.330415 -1.286708 11 1 0 -2.013696 -2.032327 0.105963 12 6 0 -1.481761 -0.015676 0.285827 13 1 0 -1.935942 0.095921 1.255184 14 6 0 -0.744221 1.186909 -0.246707 15 1 0 -1.223697 2.100829 0.087323 16 1 0 -0.752535 1.185225 -1.330673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072830 0.000000 3 H 1.073840 1.822984 0.000000 4 C 1.316279 2.090734 2.093367 0.000000 5 H 2.073565 3.040717 2.419956 1.076284 0.000000 6 C 2.493472 2.743081 3.478423 1.507902 2.205930 7 H 3.320279 3.699341 4.208019 2.141399 2.427104 8 H 2.682667 2.535947 3.742607 2.141730 3.045272 9 C 3.124254 3.063355 3.651977 3.226722 3.805723 10 H 3.063364 3.349247 3.380027 3.041840 3.329405 11 H 3.651972 3.380013 4.039266 4.056783 4.690957 12 C 3.226718 3.041829 4.056783 3.018200 3.750627 13 H 3.805711 3.329386 4.690949 3.750621 4.614234 14 C 3.328089 3.460769 4.240745 2.528218 3.062006 15 H 4.285612 4.297424 5.252633 3.452406 3.972322 16 H 3.677714 4.061782 4.415796 2.741370 2.899231 6 7 8 9 10 6 C 0.000000 7 H 1.084768 0.000000 8 H 1.083999 1.752437 0.000000 9 C 3.328090 4.285612 3.677715 0.000000 10 H 3.460773 4.297426 4.061788 1.072830 0.000000 11 H 4.240744 5.252632 4.415796 1.073840 1.822984 12 C 2.528216 3.452405 2.741368 1.316279 2.090734 13 H 3.061999 3.972317 2.899221 2.073565 3.040717 14 C 1.564590 2.171318 2.171949 2.493470 2.743079 15 H 2.171318 2.447104 2.504174 3.320277 3.699337 16 H 2.171950 2.504175 3.055632 2.682663 2.535940 11 12 13 14 15 11 H 0.000000 12 C 2.093367 0.000000 13 H 2.419957 1.076284 0.000000 14 C 3.478422 1.507902 2.205930 0.000000 15 H 4.208018 2.141400 2.427107 1.084768 0.000000 16 H 3.742604 2.141730 3.045274 1.083999 1.752437 16 16 H 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): 4.7388205 3.1539593 2.1494001 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 225.2998845939 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\chair guess\chairTS_guess_opt_freqtoTSBerny_irc.chk" B after Tr= 0.000000 0.000025 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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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) = -231.686064914 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= 4.33D-02 3.76D-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= 1.83D-03 1.13D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.60D-05 9.14D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.56D-07 4.58D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.71D-10 3.76D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.09D-12 2.61D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.49D-14 1.25D-08. InvSVY: IOpt=1 It= 1 EMax= 5.27D-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 6 0.005274975 0.000654205 0.000017090 2 1 0.000559336 -0.000058641 0.000010499 3 1 0.000589935 0.000223310 -0.000017686 4 6 0.001439409 0.000349847 0.000273991 5 1 0.000018848 0.000147305 0.000011380 6 6 -0.000435868 -0.001016280 0.001098074 7 1 -0.000055758 -0.000054498 0.000285451 8 1 -0.000160668 -0.000233902 0.000050479 9 6 -0.005277039 0.000637677 -0.000017058 10 1 -0.000559123 -0.000060415 -0.000010479 11 1 -0.000590654 0.000221503 0.000017673 12 6 -0.001440552 0.000345320 -0.000274118 13 1 -0.000019352 0.000147258 -0.000011405 14 6 0.000439166 -0.001014963 -0.001097979 15 1 0.000055933 -0.000054331 -0.000285440 16 1 0.000161413 -0.000233394 -0.000050473 ------------------------------------------------------------------- Cartesian Forces: Max 0.005277039 RMS 0.001187773 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 = 0.009070479 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 = 0.31429 NET REACTION COORDINATE UP TO THIS POINT = 6.59784 # 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 6 0 1.556310 -1.171804 0.327670 2 1 0 1.107423 -1.330973 1.289195 3 1 0 2.057249 -2.015496 -0.108549 4 6 0 1.488913 -0.008640 -0.284673 5 1 0 1.936661 0.111259 -1.256106 6 6 0 0.738105 1.183789 0.252481 7 1 0 1.214864 2.103364 -0.070055 8 1 0 0.738544 1.172959 1.336473 9 6 0 -1.552664 -1.176634 -0.327666 10 1 0 -1.103291 -1.334409 -1.289194 11 1 0 -2.050977 -2.021877 0.108557 12 6 0 -1.488877 -0.013265 0.284675 13 1 0 -1.936988 0.105245 1.256110 14 6 0 -0.741779 1.181489 -0.252486 15 1 0 -1.221393 2.099580 0.070044 16 1 0 -0.742185 1.170651 -1.336478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073016 0.000000 3 H 1.073798 1.823302 0.000000 4 C 1.316229 2.090732 2.093203 0.000000 5 H 2.073467 3.040761 2.419611 1.076353 0.000000 6 C 2.494781 2.745032 3.479355 1.508023 2.205151 7 H 3.316851 3.695102 4.204296 2.140497 2.428207 8 H 2.680361 2.531399 3.740764 2.141808 3.046991 9 C 3.177297 3.116750 3.712570 3.258413 3.833544 10 H 3.116756 3.396375 3.441921 3.079976 3.366357 11 H 3.712567 3.441910 4.113964 4.091281 4.723752 12 C 3.258408 3.079966 4.091279 3.031734 3.758167 13 H 3.833534 3.366341 4.723745 3.758162 4.616971 14 C 3.340028 3.479769 4.251587 2.528523 3.053962 15 H 4.299297 4.321852 5.264526 3.451981 3.960479 16 H 3.679615 4.071036 4.415447 2.734012 2.881837 6 7 8 9 10 6 C 0.000000 7 H 1.084871 0.000000 8 H 1.084046 1.752385 0.000000 9 C 3.340029 4.299298 3.679617 0.000000 10 H 3.479774 4.321855 4.071041 1.073016 0.000000 11 H 4.251587 5.264526 4.415449 1.073798 1.823302 12 C 2.528522 3.451980 2.734010 1.316229 2.090732 13 H 3.053957 3.960475 2.881830 2.073467 3.040761 14 C 1.563667 2.170619 2.171686 2.494781 2.745031 15 H 2.170619 2.440285 2.510741 3.316849 3.695098 16 H 2.171687 2.510742 3.055688 2.680359 2.531394 11 12 13 14 15 11 H 0.000000 12 C 2.093203 0.000000 13 H 2.419612 1.076353 0.000000 14 C 3.479354 1.508023 2.205151 0.000000 15 H 4.204295 2.140497 2.428209 1.084871 0.000000 16 H 3.740762 2.141808 3.046992 1.084046 1.752385 16 16 H 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): 4.7632170 3.0970834 2.1290343 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 224.8741020139 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\chair guess\chairTS_guess_opt_freqtoTSBerny_irc.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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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) = -231.686858942 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= 4.31D-02 3.30D-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= 1.78D-03 1.10D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.46D-05 8.71D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.52D-07 4.41D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.69D-10 3.74D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.06D-12 2.63D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.47D-14 1.25D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-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 6 0.004586734 0.000630263 -0.000018055 2 1 0.000508363 -0.000042546 0.000004883 3 1 0.000499808 0.000200823 -0.000027560 4 6 0.001206615 0.000289748 0.000273007 5 1 -0.000006705 0.000123907 0.000012730 6 6 -0.000399667 -0.000917316 0.001035917 7 1 -0.000054961 -0.000059247 0.000268264 8 1 -0.000148998 -0.000215960 0.000035948 9 6 -0.004588689 0.000615936 0.000018076 10 1 -0.000508208 -0.000044147 -0.000004873 11 1 -0.000500443 0.000199286 0.000027552 12 6 -0.001207556 0.000285976 -0.000273086 13 1 0.000006290 0.000123936 -0.000012743 14 6 0.000402592 -0.000916090 -0.001035859 15 1 0.000055148 -0.000059078 -0.000268257 16 1 0.000149679 -0.000215491 -0.000035944 ------------------------------------------------------------------- Cartesian Forces: Max 0.004588689 RMS 0.001037623 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 = 0.010807499 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 = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 6.91214 # 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 6 0 1.583192 -1.168533 0.327894 2 1 0 1.141978 -1.334445 1.292017 3 1 0 2.093499 -2.004708 -0.111836 4 6 0 1.495685 -0.006217 -0.283403 5 1 0 1.936309 0.120345 -1.257323 6 6 0 0.735573 1.178177 0.258586 7 1 0 1.212496 2.101915 -0.051909 8 1 0 0.727713 1.157702 1.342452 9 6 0 -1.579557 -1.173447 -0.327889 10 1 0 -1.137835 -1.337990 -1.292015 11 1 0 -2.087261 -2.011201 0.111845 12 6 0 -1.495657 -0.010863 0.283404 13 1 0 -1.936667 0.114331 1.257326 14 6 0 -0.739229 1.175884 -0.258591 15 1 0 -1.219020 2.098138 0.051899 16 1 0 -0.731306 1.155428 -1.342457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073187 0.000000 3 H 1.073761 1.823581 0.000000 4 C 1.316177 2.090753 2.093032 0.000000 5 H 2.073357 3.040807 2.419234 1.076423 0.000000 6 C 2.496059 2.747074 3.480220 1.508082 2.204259 7 H 3.313231 3.690486 4.200489 2.139628 2.429723 8 H 2.678160 2.526847 3.739139 2.141937 3.048876 9 C 3.230024 3.171241 3.772136 3.289608 3.859930 10 H 3.171247 3.445981 3.504119 3.118709 3.402691 11 H 3.772134 3.504111 4.186744 4.124765 4.754706 12 C 3.289604 3.118700 4.124763 3.044572 3.764233 13 H 3.859921 3.402677 4.754699 3.764229 4.617731 14 C 3.351701 3.499298 4.261696 2.528403 3.044690 15 H 4.312738 4.346819 5.275692 3.451139 3.947383 16 H 3.680729 4.080333 4.413661 2.725894 2.862659 6 7 8 9 10 6 C 0.000000 7 H 1.084967 0.000000 8 H 1.084088 1.752368 0.000000 9 C 3.351703 4.312739 3.680732 0.000000 10 H 3.499302 4.346822 4.080338 1.073187 0.000000 11 H 4.261697 5.275693 4.413663 1.073761 1.823581 12 C 2.528402 3.451138 2.725894 1.316177 2.090753 13 H 3.044686 3.947380 2.862653 2.073357 3.040807 14 C 1.562856 2.170134 2.171540 2.496059 2.747074 15 H 2.170134 2.433734 2.517879 3.313230 3.690483 16 H 2.171541 2.517879 3.055728 2.678159 2.526844 11 12 13 14 15 11 H 0.000000 12 C 2.093032 0.000000 13 H 2.419235 1.076423 0.000000 14 C 3.480220 1.508082 2.204259 0.000000 15 H 4.200488 2.139628 2.429724 1.084967 0.000000 16 H 3.739137 2.141936 3.048877 1.084088 1.752368 16 16 H 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): 4.7888812 3.0422171 2.1093512 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 224.4690768610 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\chair guess\chairTS_guess_opt_freqtoTSBerny_irc.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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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) = -231.687553407 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= 4.29D-02 3.30D-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= 1.71D-03 1.06D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.31D-05 8.25D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.48D-07 4.38D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.62D-10 3.67D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.01D-12 2.63D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.46D-14 1.25D-08. 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 6 0.003977812 0.000606501 -0.000030175 2 1 0.000458699 -0.000027240 -0.000001074 3 1 0.000423265 0.000180893 -0.000030665 4 6 0.001010088 0.000225714 0.000264570 5 1 -0.000024221 0.000101072 0.000015649 6 6 -0.000359198 -0.000820526 0.000945579 7 1 -0.000054196 -0.000063064 0.000244932 8 1 -0.000133725 -0.000195102 0.000021016 9 6 -0.003979674 0.000594104 0.000030189 10 1 -0.000458597 -0.000028676 0.000001079 11 1 -0.000423831 0.000179588 0.000030660 12 6 -0.001010820 0.000222573 -0.000264617 13 1 0.000023887 0.000101154 -0.000015655 14 6 0.000361782 -0.000819412 -0.000945545 15 1 0.000054393 -0.000062896 -0.000244927 16 1 0.000134335 -0.000194682 -0.000021014 ------------------------------------------------------------------- Cartesian Forces: Max 0.003979674 RMS 0.000903412 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 = 0.012969517 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 = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 7.22644 # 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 6 0 1.609975 -1.165003 0.328128 2 1 0 1.177415 -1.337368 1.295209 3 1 0 2.128967 -1.993692 -0.115509 4 6 0 1.502160 -0.003866 -0.282047 5 1 0 1.934790 0.129021 -1.258782 6 6 0 0.732976 1.172401 0.264847 7 1 0 1.210026 2.100225 -0.033331 8 1 0 0.716635 1.142034 1.348421 9 6 0 -1.606350 -1.170000 -0.328124 10 1 0 -1.173261 -1.341023 -1.295207 11 1 0 -2.122764 -2.000295 0.115517 12 6 0 -1.502139 -0.008533 0.282048 13 1 0 -1.935176 0.123013 1.258784 14 6 0 -0.736614 1.170116 -0.264852 15 1 0 -1.216545 2.096455 0.033321 16 1 0 -0.720179 1.139794 -1.348426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073343 0.000000 3 H 1.073727 1.823824 0.000000 4 C 1.316122 2.090795 2.092851 0.000000 5 H 2.073231 3.040853 2.418819 1.076494 0.000000 6 C 2.497316 2.749202 3.481035 1.508092 2.203281 7 H 3.309430 3.685530 4.196589 2.138785 2.431596 8 H 2.676093 2.522416 3.737719 2.142093 3.050837 9 C 3.282596 3.226852 3.830961 3.320365 3.885004 10 H 3.226856 3.497992 3.566843 3.157904 3.438363 11 H 3.830960 3.566837 4.258007 4.157386 4.783976 12 C 3.320362 3.157897 4.157383 3.056802 3.769027 13 H 3.884997 3.438352 4.783970 3.769024 4.616797 14 C 3.363166 3.519201 4.271245 2.527972 3.034498 15 H 4.325880 4.372019 5.286199 3.449952 3.933350 16 H 3.681378 4.089744 4.410947 2.717336 2.842281 6 7 8 9 10 6 C 0.000000 7 H 1.085055 0.000000 8 H 1.084123 1.752371 0.000000 9 C 3.363168 4.325881 3.681380 0.000000 10 H 3.519206 4.372022 4.089749 1.073343 0.000000 11 H 4.271247 5.286200 4.410949 1.073727 1.823824 12 C 2.527971 3.449951 2.717336 1.316121 2.090795 13 H 3.034495 3.933348 2.842277 2.073231 3.040853 14 C 1.562140 2.169819 2.171491 2.497316 2.749202 15 H 2.169819 2.427489 2.525390 3.309429 3.685528 16 H 2.171491 2.525390 3.055720 2.676092 2.522414 11 12 13 14 15 11 H 0.000000 12 C 2.092851 0.000000 13 H 2.418819 1.076494 0.000000 14 C 3.481034 1.508092 2.203281 0.000000 15 H 4.196588 2.138785 2.431597 1.085055 0.000000 16 H 3.737718 2.142093 3.050838 1.084123 1.752371 16 16 H 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): 4.8158862 2.9890624 2.0902260 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 224.0816777447 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\chair guess\chairTS_guess_opt_freqtoTSBerny_irc.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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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) = -231.688157764 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= 4.27D-02 3.30D-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= 1.65D-03 1.03D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.16D-05 7.75D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.43D-07 4.33D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.48D-10 3.85D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.91D-12 2.59D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.44D-14 1.23D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-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 6 0.003436327 0.000582959 -0.000023943 2 1 0.000410331 -0.000012672 -0.000006558 3 1 0.000357810 0.000162848 -0.000028530 4 6 0.000846740 0.000159230 0.000249300 5 1 -0.000034871 0.000078919 0.000019118 6 6 -0.000313980 -0.000727016 0.000833081 7 1 -0.000052817 -0.000065184 0.000216547 8 1 -0.000115683 -0.000172043 0.000007228 9 6 -0.003438107 0.000572265 0.000023952 10 1 -0.000410278 -0.000013954 0.000006559 11 1 -0.000358315 0.000161742 0.000028527 12 6 -0.000847258 0.000156607 -0.000249328 13 1 0.000034612 0.000079032 -0.000019120 14 6 0.000316250 -0.000726034 -0.000833061 15 1 0.000053020 -0.000065019 -0.000216544 16 1 0.000116219 -0.000171679 -0.000007227 ------------------------------------------------------------------- Cartesian Forces: Max 0.003438107 RMS 0.000782705 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 = 0.015481633 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 = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 7.54076 # 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 6 0 1.636731 -1.161176 0.328513 2 1 0 1.213665 -1.339567 1.298850 3 1 0 2.163867 -1.982449 -0.119219 4 6 0 1.508392 -0.001661 -0.280649 5 1 0 1.932299 0.137086 -1.260466 6 6 0 0.730372 1.166480 0.271076 7 1 0 1.207434 2.098253 -0.014811 8 1 0 0.705633 1.126220 1.354197 9 6 0 -1.633118 -1.166256 -0.328508 10 1 0 -1.209503 -1.343335 -1.298847 11 1 0 -2.157699 -1.989162 0.119227 12 6 0 -1.508378 -0.006347 0.280650 13 1 0 -1.932710 0.131086 1.260468 14 6 0 -0.733992 1.164203 -0.271081 15 1 0 -1.213947 2.094491 0.014802 16 1 0 -0.709128 1.124015 -1.354202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073482 0.000000 3 H 1.073697 1.824035 0.000000 4 C 1.316064 2.090855 2.092661 0.000000 5 H 2.073089 3.040894 2.418367 1.076563 0.000000 6 C 2.498553 2.751393 3.481809 1.508068 2.202249 7 H 3.305456 3.680265 4.192588 2.137962 2.433775 8 H 2.674164 2.518187 3.736472 2.142256 3.052795 9 C 3.335209 3.283672 3.889353 3.350770 3.908893 10 H 3.283676 3.552434 3.630374 3.197463 3.473332 11 H 3.889352 3.630369 4.328144 4.189306 4.811711 12 C 3.350766 3.197456 4.189303 3.068547 3.772780 13 H 3.908886 3.473322 4.811705 3.772777 4.614481 14 C 3.374497 3.539339 4.280429 2.527374 3.023732 15 H 4.338680 4.397139 5.296133 3.448518 3.918750 16 H 3.681940 4.099397 4.407880 2.708701 2.821339 6 7 8 9 10 6 C 0.000000 7 H 1.085136 0.000000 8 H 1.084151 1.752380 0.000000 9 C 3.374499 4.338682 3.681943 0.000000 10 H 3.539343 4.397142 4.099402 1.073482 0.000000 11 H 4.280431 5.296135 4.407883 1.073697 1.824035 12 C 2.527374 3.448517 2.708700 1.316064 2.090855 13 H 3.023730 3.918748 2.821335 2.073089 3.040894 14 C 1.561507 2.169622 2.171519 2.498553 2.751393 15 H 2.169622 2.421566 2.533045 3.305455 3.680263 16 H 2.171519 2.533045 3.055647 2.674163 2.518185 11 12 13 14 15 11 H 0.000000 12 C 2.092661 0.000000 13 H 2.418367 1.076563 0.000000 14 C 3.481809 1.508068 2.202249 0.000000 15 H 4.192587 2.137962 2.433776 1.085136 0.000000 16 H 3.736472 2.142256 3.052795 1.084151 1.752380 16 16 H 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): 4.8443300 2.9372876 2.0715160 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 223.7081772073 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\chair guess\chairTS_guess_opt_freqtoTSBerny_irc.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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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) = -231.688680013 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= 4.25D-02 3.31D-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= 1.58D-03 9.87D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.01D-05 7.61D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.37D-07 4.35D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.28D-10 4.04D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.77D-12 2.54D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.41D-14 1.20D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-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 6 0.002952023 0.000559814 -0.000004049 2 1 0.000363626 0.000001222 -0.000011006 3 1 0.000301328 0.000146009 -0.000022816 4 6 0.000710598 0.000091616 0.000228258 5 1 -0.000040368 0.000057517 0.000022314 6 6 -0.000265028 -0.000637402 0.000706208 7 1 -0.000050257 -0.000065046 0.000184697 8 1 -0.000096017 -0.000147718 -0.000004093 9 6 -0.002953731 0.000550633 0.000004054 10 1 -0.000363619 0.000000088 0.000011006 11 1 -0.000301779 0.000145076 0.000022814 12 6 -0.000710900 0.000089422 -0.000228275 13 1 0.000040180 0.000057646 -0.000022315 14 6 0.000267009 -0.000636570 -0.000706196 15 1 0.000050459 -0.000064889 -0.000184695 16 1 0.000096476 -0.000147417 0.000004093 ------------------------------------------------------------------- Cartesian Forces: Max 0.002953731 RMS 0.000673636 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 = 0.018283385 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 = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 7.85507 # 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 6 0 1.663540 -1.157006 0.329211 2 1 0 1.250716 -1.340813 1.303083 3 1 0 2.198377 -1.970999 -0.122595 4 6 0 1.514423 0.000313 -0.279268 5 1 0 1.928960 0.144286 -1.262408 6 6 0 0.727832 1.160438 0.277077 7 1 0 1.204724 2.095964 0.003131 8 1 0 0.695052 1.110545 1.359605 9 6 0 -1.659939 -1.162170 -0.329207 10 1 0 -1.246549 -1.344696 -1.303079 11 1 0 -2.192245 -1.977819 0.122603 12 6 0 -1.514415 -0.004392 0.279268 13 1 0 -1.929395 0.138296 1.262409 14 6 0 -0.731433 1.158169 -0.277081 15 1 0 -1.211230 2.092211 -0.003140 16 1 0 -0.698498 1.108373 -1.359610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073608 0.000000 3 H 1.073669 1.824213 0.000000 4 C 1.316005 2.090931 2.092465 0.000000 5 H 2.072935 3.040933 2.417890 1.076631 0.000000 6 C 2.499763 2.753607 3.482548 1.508023 2.201201 7 H 3.301311 3.674701 4.188478 2.137152 2.436217 8 H 2.672353 2.514183 3.735347 2.142402 3.054691 9 C 3.388075 3.341885 3.947594 3.380892 3.931652 10 H 3.341888 3.609491 3.695040 3.237315 3.507504 11 H 3.947593 3.695035 4.397468 4.220650 4.837965 12 C 3.380889 3.237309 4.220648 3.079909 3.775672 13 H 3.931646 3.507495 4.837961 3.775670 4.611034 14 C 3.385783 3.559599 4.289447 2.526758 3.012726 15 H 4.351111 4.421883 5.305598 3.446950 3.903967 16 H 3.682837 4.109487 4.405069 2.700362 2.800437 6 7 8 9 10 6 C 0.000000 7 H 1.085210 0.000000 8 H 1.084173 1.752381 0.000000 9 C 3.385785 4.351113 3.682839 0.000000 10 H 3.559603 4.421886 4.109491 1.073608 0.000000 11 H 4.289448 5.305599 4.405071 1.073669 1.824213 12 C 2.526758 3.446950 2.700362 1.316005 2.090931 13 H 3.012725 3.903966 2.800435 2.072935 3.040933 14 C 1.560946 2.169490 2.171606 2.499763 2.753607 15 H 2.169490 2.415965 2.540601 3.301311 3.674700 16 H 2.171606 2.540601 3.055506 2.672352 2.514181 11 12 13 14 15 11 H 0.000000 12 C 2.092465 0.000000 13 H 2.417890 1.076631 0.000000 14 C 3.482548 1.508023 2.201200 0.000000 15 H 4.188477 2.137152 2.436218 1.085210 0.000000 16 H 3.735347 2.142402 3.054691 1.084173 1.752381 16 16 H 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): 4.8743125 2.8865891 2.0530908 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 223.3449360054 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\chair guess\chairTS_guess_opt_freqtoTSBerny_irc.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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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) = -231.689127310 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= 4.22D-02 3.31D-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= 1.51D-03 9.46D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.86D-05 7.56D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.31D-07 4.49D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.02D-10 4.18D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.58D-12 2.45D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.37D-14 1.16D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-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 6 0.002516702 0.000537560 0.000024778 2 1 0.000319284 0.000014545 -0.000014306 3 1 0.000252153 0.000129756 -0.000015198 4 6 0.000594618 0.000023943 0.000203002 5 1 -0.000042698 0.000036865 0.000024888 6 6 -0.000214414 -0.000552026 0.000573610 7 1 -0.000046143 -0.000062375 0.000151260 8 1 -0.000076023 -0.000123149 -0.000012041 9 6 -0.002518343 0.000529735 -0.000024776 10 1 -0.000319321 0.000013551 0.000014305 11 1 -0.000252554 0.000128974 0.000015196 12 6 -0.000594706 0.000022111 -0.000203012 13 1 0.000042577 0.000037001 -0.000024888 14 6 0.000216125 -0.000551351 -0.000573602 15 1 0.000046337 -0.000062230 -0.000151258 16 1 0.000076405 -0.000122910 0.000012041 ------------------------------------------------------------------- Cartesian Forces: Max 0.002518343 RMS 0.000575008 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 = 0.021393099 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 = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 8.16937 # 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 6 0 1.690465 -1.152438 0.330415 2 1 0 1.288634 -1.340807 1.308130 3 1 0 2.232596 -1.959388 -0.125253 4 6 0 1.520255 0.001949 -0.277974 5 1 0 1.924767 0.150290 -1.264705 6 6 0 0.725434 1.154308 0.282650 7 1 0 1.201934 2.093336 0.019957 8 1 0 0.685244 1.095311 1.364488 9 6 0 -1.686878 -1.157686 -0.330411 10 1 0 -1.284467 -1.344808 -1.308126 11 1 0 -2.226499 -1.966314 0.125261 12 6 0 -1.520252 -0.002773 0.277974 13 1 0 -1.925221 0.144314 1.264707 14 6 0 -0.729016 1.152047 -0.282655 15 1 0 -1.208431 2.089591 -0.019966 16 1 0 -0.688643 1.093170 -1.364493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073721 0.000000 3 H 1.073642 1.824361 0.000000 4 C 1.315948 2.091020 2.092271 0.000000 5 H 2.072778 3.040973 2.417406 1.076696 0.000000 6 C 2.500929 2.755794 3.483249 1.507968 2.200172 7 H 3.296983 3.668820 4.184247 2.136350 2.438908 8 H 2.670609 2.510364 3.734275 2.142514 3.056492 9 C 3.441390 3.401768 4.005882 3.410748 3.953188 10 H 3.401770 3.669558 3.761200 3.277412 3.540676 11 H 4.005882 3.761196 4.466131 4.251449 4.862616 12 C 3.410746 3.277407 4.251447 3.090919 3.777757 13 H 3.953183 3.540669 4.862611 3.777755 4.606558 14 C 3.397116 3.579920 4.298482 2.526255 3.001751 15 H 4.363155 4.445988 5.314695 3.445366 3.889370 16 H 3.684512 4.120289 4.403120 2.692678 2.780089 6 7 8 9 10 6 C 0.000000 7 H 1.085280 0.000000 8 H 1.084191 1.752366 0.000000 9 C 3.397118 4.363156 3.684514 0.000000 10 H 3.579923 4.445990 4.120292 1.073721 0.000000 11 H 4.298483 5.314696 4.403121 1.073642 1.824361 12 C 2.526255 3.445366 2.692678 1.315948 2.091020 13 H 3.001749 3.889369 2.780087 2.072778 3.040973 14 C 1.560449 2.169371 2.171735 2.500929 2.755794 15 H 2.169370 2.410699 2.547806 3.296982 3.668819 16 H 2.171735 2.547806 3.055308 2.670609 2.510363 11 12 13 14 15 11 H 0.000000 12 C 2.092271 0.000000 13 H 2.417406 1.076696 0.000000 14 C 3.483249 1.507968 2.200172 0.000000 15 H 4.184246 2.136350 2.438909 1.085280 0.000000 16 H 3.734275 2.142514 3.056492 1.084191 1.752366 16 16 H 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): 4.9059060 2.8367524 2.0348622 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 222.9891210875 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\chair guess\chairTS_guess_opt_freqtoTSBerny_irc.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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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) = -231.689506509 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 3.31D-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= 1.44D-03 9.04D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.71D-05 7.42D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.25D-07 4.59D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.69D-10 4.27D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.36D-12 2.34D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.32D-14 1.15D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-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 6 0.002124480 0.000517091 0.000057906 2 1 0.000278233 0.000027492 -0.000017058 3 1 0.000209127 0.000113635 -0.000007206 4 6 0.000492467 -0.000043137 0.000175640 5 1 -0.000043768 0.000016898 0.000027138 6 6 -0.000164839 -0.000471183 0.000443626 7 1 -0.000040362 -0.000057164 0.000118115 8 1 -0.000056975 -0.000099295 -0.000016200 9 6 -0.002126062 0.000510485 -0.000057905 10 1 -0.000278311 0.000026626 0.000017056 11 1 -0.000209478 0.000112985 0.000007205 12 6 -0.000492343 -0.000044652 -0.000175647 13 1 0.000043710 0.000017037 -0.000027137 14 6 0.000166299 -0.000470662 -0.000443620 15 1 0.000040539 -0.000057038 -0.000118114 16 1 0.000057283 -0.000099116 0.000016200 ------------------------------------------------------------------- Cartesian Forces: Max 0.002126062 RMS 0.000486298 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 = 0.025013891 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 = 0.31428 NET REACTION COORDINATE UP TO THIS POINT = 8.48365 # 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 6 0 1.717541 -1.147409 0.332340 2 1 0 1.327565 -1.339164 1.314304 3 1 0 2.266503 -1.947703 -0.126808 4 6 0 1.525824 0.003116 -0.276851 5 1 0 1.919526 0.154669 -1.267529 6 6 0 0.723260 1.148143 0.287599 7 1 0 1.199144 2.090355 0.035111 8 1 0 0.676565 1.080853 1.368708 9 6 0 -1.713969 -1.152740 -0.332336 10 1 0 -1.323402 -1.343286 -1.314300 11 1 0 -2.260443 -1.954734 0.126816 12 6 0 -1.525825 -0.001623 0.276852 13 1 0 -1.919994 0.148709 1.267530 14 6 0 -0.726823 1.145889 -0.287604 15 1 0 -1.205633 2.086619 -0.035120 16 1 0 -0.679919 1.078739 -1.368712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073827 0.000000 3 H 1.073615 1.824481 0.000000 4 C 1.315894 2.091124 2.092084 0.000000 5 H 2.072628 3.041022 2.416941 1.076760 0.000000 6 C 2.502029 2.757898 3.483905 1.507912 2.199197 7 H 3.292445 3.662571 4.179879 2.135558 2.441865 8 H 2.668864 2.506639 3.733178 2.142573 3.058188 9 C 3.495294 3.463684 4.064279 3.440253 3.973184 10 H 3.463686 3.733256 3.829213 3.317708 3.572483 11 H 4.064279 3.829210 4.534050 4.281581 4.885276 12 C 3.440251 3.317704 4.281579 3.101479 3.778887 13 H 3.973180 3.572477 4.885272 3.778886 4.600922 14 C 3.408586 3.600293 4.307687 2.525958 2.990976 15 H 4.374803 4.469230 5.323522 3.443875 3.875292 16 H 3.687428 4.132169 4.402622 2.685969 2.760663 6 7 8 9 10 6 C 0.000000 7 H 1.085348 0.000000 8 H 1.084206 1.752331 0.000000 9 C 3.408587 4.374804 3.687430 0.000000 10 H 3.600295 4.469232 4.132172 1.073827 0.000000 11 H 4.307688 5.323523 4.402624 1.073615 1.824481 12 C 2.525958 3.443875 2.685969 1.315894 2.091123 13 H 2.990975 3.875290 2.760661 2.072628 3.041022 14 C 1.560002 2.169220 2.171888 2.502029 2.757898 15 H 2.169220 2.405805 2.554401 3.292444 3.662570 16 H 2.171888 2.554401 3.055081 2.668864 2.506638 11 12 13 14 15 11 H 0.000000 12 C 2.092084 0.000000 13 H 2.416941 1.076760 0.000000 14 C 3.483905 1.507912 2.199197 0.000000 15 H 4.179878 2.135557 2.441865 1.085348 0.000000 16 H 3.733178 2.142573 3.058188 1.084206 1.752331 16 16 H 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): 4.9391170 2.7877063 2.0168121 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 222.6393504754 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\chair guess\chairTS_guess_opt_freqtoTSBerny_irc.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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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) = -231.689824587 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= 4.17D-02 3.31D-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= 1.36D-03 8.61D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.57D-05 7.21D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.19D-07 4.65D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.31D-10 4.31D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.11D-12 2.19D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.26D-14 1.15D-08. InvSVY: IOpt=1 It= 1 EMax= 2.91D-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 6 0.001771788 0.000499792 0.000090985 2 1 0.000241464 0.000040360 -0.000020688 3 1 0.000171650 0.000097325 -0.000000102 4 6 0.000400114 -0.000109372 0.000148587 5 1 -0.000045119 -0.000002566 0.000030225 6 6 -0.000118986 -0.000395282 0.000323295 7 1 -0.000033079 -0.000049664 0.000086911 8 1 -0.000039928 -0.000076954 -0.000016668 9 6 -0.001773321 0.000494281 -0.000090985 10 1 -0.000241583 0.000039608 0.000020685 11 1 -0.000171950 0.000096792 0.000000101 12 6 -0.000399782 -0.000110601 -0.000148591 13 1 0.000045122 -0.000002424 -0.000030223 14 6 0.000120210 -0.000394905 -0.000323291 15 1 0.000033233 -0.000049560 -0.000086910 16 1 0.000040166 -0.000076828 0.000016667 ------------------------------------------------------------------- Cartesian Forces: Max 0.001773321 RMS 0.000407610 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 = 0.029745109 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 = 0.31424 NET REACTION COORDINATE UP TO THIS POINT = 8.79790 # 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 6 0 1.744740 -1.141850 0.335225 2 1 0 1.367712 -1.335410 1.321991 3 1 0 2.299929 -1.936087 -0.126881 4 6 0 1.530984 0.003651 -0.275991 5 1 0 1.912838 0.156872 -1.271110 6 6 0 0.721395 1.142025 0.291730 7 1 0 1.196484 2.087021 0.048009 8 1 0 0.669370 1.067557 1.372139 9 6 0 -1.741185 -1.147266 -0.335221 10 1 0 -1.363560 -1.339657 -1.321987 11 1 0 -2.293904 -1.943221 0.126889 12 6 0 -1.530988 -0.001104 0.275991 13 1 0 -1.913314 0.150933 1.271111 14 6 0 -0.724939 1.139777 -0.291734 15 1 0 -1.202962 2.083294 -0.048018 16 1 0 -0.672683 1.065466 -1.372143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073928 0.000000 3 H 1.073587 1.824574 0.000000 4 C 1.315846 2.091241 2.091911 0.000000 5 H 2.072499 3.041093 2.416522 1.076825 0.000000 6 C 2.503040 2.759864 3.484505 1.507858 2.198302 7 H 3.287657 3.655870 4.175353 2.134783 2.445141 8 H 2.667037 2.502887 3.731977 2.142570 3.059791 9 C 3.549817 3.528030 4.122650 3.469181 3.991059 10 H 3.528032 3.801379 3.899379 3.358120 3.602357 11 H 4.122650 3.899376 4.600842 4.310730 4.905250 12 C 3.469179 3.358117 4.310729 3.111331 3.778679 13 H 3.991056 3.602352 4.905247 3.778678 4.593731 14 C 3.420265 3.620753 4.317168 2.525910 2.980461 15 H 4.386043 4.491417 5.332155 3.442578 3.862028 16 H 3.692057 4.145573 4.404136 2.680513 2.742384 6 7 8 9 10 6 C 0.000000 7 H 1.085416 0.000000 8 H 1.084221 1.752278 0.000000 9 C 3.420267 4.386044 3.692059 0.000000 10 H 3.620755 4.491418 4.145576 1.073928 0.000000 11 H 4.317169 5.332156 4.404137 1.073587 1.824574 12 C 2.525910 3.442578 2.680513 1.315846 2.091241 13 H 2.980460 3.862027 2.742383 2.072499 3.041093 14 C 1.559590 2.169001 2.172047 2.503040 2.759864 15 H 2.169001 2.401369 2.560116 3.287657 3.655869 16 H 2.172048 2.560116 3.054865 2.667037 2.502887 11 12 13 14 15 11 H 0.000000 12 C 2.091911 0.000000 13 H 2.416522 1.076825 0.000000 14 C 3.484505 1.507858 2.198302 0.000000 15 H 4.175353 2.134783 2.445141 1.085416 0.000000 16 H 3.731977 2.142570 3.059792 1.084221 1.752278 16 16 H 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): 4.9738408 2.7395664 1.9990112 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 222.2961587057 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\chair guess\chairTS_guess_opt_freqtoTSBerny_irc.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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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) = -231.690088918 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= 4.13D-02 3.31D-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= 1.28D-03 8.16D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.43D-05 6.95D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.12D-07 4.66D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.87D-10 4.28D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.83D-12 2.08D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.19D-14 1.14D-08. 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 6 0.001457126 0.000487374 0.000120305 2 1 0.000209922 0.000053577 -0.000027606 3 1 0.000139589 0.000080722 0.000005311 4 6 0.000316708 -0.000174772 0.000124231 5 1 -0.000047773 -0.000021786 0.000036268 6 6 -0.000079076 -0.000325001 0.000217631 7 1 -0.000024750 -0.000040366 0.000058907 8 1 -0.000025588 -0.000056731 -0.000014052 9 6 -0.001458624 0.000482840 -0.000120306 10 1 -0.000210083 0.000052923 0.000027603 11 1 -0.000139839 0.000080288 -0.000005312 12 6 -0.000316171 -0.000175743 -0.000124234 13 1 0.000047837 -0.000021635 -0.000036266 14 6 0.000080082 -0.000324749 -0.000217628 15 1 0.000024875 -0.000040288 -0.000058906 16 1 0.000025764 -0.000056651 0.000014051 ------------------------------------------------------------------- Cartesian Forces: Max 0.001458624 RMS 0.000339627 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 = 0.036981097 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 = 0.31419 NET REACTION COORDINATE UP TO THIS POINT = 9.11208 # 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 6 0 1.771946 -1.135706 0.339304 2 1 0 1.409264 -1.329013 1.331593 3 1 0 2.332528 -1.924744 -0.125123 4 6 0 1.535510 0.003365 -0.275480 5 1 0 1.904145 0.156254 -1.275696 6 6 0 0.719923 1.136072 0.294848 7 1 0 1.194123 2.083352 0.058040 8 1 0 0.664009 1.055876 1.374671 9 6 0 -1.768411 -1.141206 -0.339300 10 1 0 -1.405131 -1.333390 -1.331588 11 1 0 -2.326538 -1.931980 0.125131 12 6 0 -1.535512 -0.001404 0.275480 13 1 0 -1.904619 0.150342 1.275696 14 6 0 -0.723449 1.133829 -0.294852 15 1 0 -1.200589 2.079632 -0.058049 16 1 0 -0.667285 1.053802 -1.374676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074031 0.000000 3 H 1.073557 1.824646 0.000000 4 C 1.315806 2.091376 2.091758 0.000000 5 H 2.072405 3.041197 2.416171 1.076893 0.000000 6 C 2.503938 2.761644 3.485035 1.507806 2.197506 7 H 3.282579 3.648624 4.170653 2.134039 2.448814 8 H 2.665059 2.498991 3.730608 2.142497 3.061324 9 C 3.604811 3.595104 4.180610 3.497143 4.005984 10 H 3.595105 3.874709 3.971820 3.398477 3.629528 11 H 4.180610 3.971818 4.665788 4.338372 4.921557 12 C 3.497141 3.398474 4.338370 3.120057 3.776539 13 H 4.005981 3.629524 4.921554 3.776538 4.584356 14 C 3.432192 3.641343 4.326970 2.526107 2.970178 15 H 4.396846 4.512350 5.340640 3.441569 3.849860 16 H 3.698854 4.160980 4.408174 2.676556 2.725370 6 7 8 9 10 6 C 0.000000 7 H 1.085487 0.000000 8 H 1.084240 1.752212 0.000000 9 C 3.432193 4.396846 3.698855 0.000000 10 H 3.641345 4.512351 4.160982 1.074031 0.000000 11 H 4.326971 5.340641 4.408175 1.073557 1.824646 12 C 2.526107 3.441569 2.676556 1.315806 2.091376 13 H 2.970177 3.849859 2.725369 2.072405 3.041197 14 C 1.559190 2.168688 2.172193 2.503938 2.761644 15 H 2.168688 2.397527 2.564661 3.282578 3.648624 16 H 2.172193 2.564661 3.054710 2.665059 2.498991 11 12 13 14 15 11 H 0.000000 12 C 2.091758 0.000000 13 H 2.416171 1.076893 0.000000 14 C 3.485035 1.507806 2.197506 0.000000 15 H 4.170653 2.134039 2.448814 1.085487 0.000000 16 H 3.730607 2.142497 3.061324 1.084240 1.752212 16 16 H 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): 5.0098147 2.6926631 1.9816268 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 221.9622047402 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\chair guess\chairTS_guess_opt_freqtoTSBerny_irc.chk" B after Tr= 0.000000 0.000069 0.000000 Rot= 1.000000 0.000000 -0.000144 0.000000 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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) = -231.690307405 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= 4.10D-02 3.37D-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= 1.20D-03 7.70D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.30D-05 6.63D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.05D-07 4.60D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.40D-10 4.20D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.53D-12 2.18D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.12D-14 1.12D-08. 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 6 0.001180606 0.000481260 0.000143207 2 1 0.000184437 0.000067599 -0.000041020 3 1 0.000112985 0.000064015 0.000008842 4 6 0.000244345 -0.000238933 0.000104405 5 1 -0.000052296 -0.000040991 0.000048239 6 6 -0.000046499 -0.000261247 0.000129536 7 1 -0.000016174 -0.000030142 0.000034988 8 1 -0.000014232 -0.000039093 -0.000009553 9 6 -0.001182089 0.000477585 -0.000143208 10 1 -0.000184643 0.000067024 0.000041016 11 1 -0.000113183 0.000063664 -0.000008843 12 6 -0.000243607 -0.000239680 -0.000104406 13 1 0.000052420 -0.000040826 -0.000048236 14 6 0.000047308 -0.000261098 -0.000129533 15 1 0.000016267 -0.000030091 -0.000034987 16 1 0.000014353 -0.000039048 0.000009553 ------------------------------------------------------------------- Cartesian Forces: Max 0.001182089 RMS 0.000283504 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 = 0.049367897 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 = 0.31411 NET REACTION COORDINATE UP TO THIS POINT = 9.42619 # 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 6 0 1.798925 -1.128948 0.344755 2 1 0 1.452273 -1.319469 1.343409 3 1 0 2.363799 -1.913935 -0.121263 4 6 0 1.539129 0.002068 -0.275386 5 1 0 1.892860 0.152156 -1.281470 6 6 0 0.718919 1.130437 0.296780 7 1 0 1.192252 2.079387 0.064616 8 1 0 0.660788 1.046303 1.376213 9 6 0 -1.795410 -1.134532 -0.344751 10 1 0 -1.448168 -1.323979 -1.343404 11 1 0 -2.357843 -1.921268 0.121271 12 6 0 -1.539127 -0.002713 0.275386 13 1 0 -1.893322 0.146280 1.281470 14 6 0 -0.722427 1.128196 -0.296784 15 1 0 -1.198706 2.075672 -0.064624 16 1 0 -0.664035 1.044239 -1.376217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074140 0.000000 3 H 1.073527 1.824701 0.000000 4 C 1.315776 2.091531 2.091627 0.000000 5 H 2.072356 3.041347 2.415905 1.076967 0.000000 6 C 2.504702 2.763201 3.485483 1.507758 2.196826 7 H 3.277185 3.640761 4.165776 2.133349 2.452960 8 H 2.662889 2.494876 3.729034 2.142356 3.062806 9 C 3.659877 3.664905 4.237504 3.523609 4.017007 10 H 3.664906 3.953675 4.046329 3.438460 3.653120 11 H 4.237504 4.046327 4.727873 4.363822 4.933077 12 C 3.523608 3.438458 4.363822 3.127144 3.771780 13 H 4.017005 3.653117 4.933075 3.771779 4.572075 14 C 3.444341 3.662051 4.337069 2.526511 2.960065 15 H 4.407150 4.531802 5.348983 3.440929 3.839063 16 H 3.708188 4.178785 4.415143 2.674300 2.709705 6 7 8 9 10 6 C 0.000000 7 H 1.085565 0.000000 8 H 1.084267 1.752143 0.000000 9 C 3.444342 4.407151 3.708189 0.000000 10 H 3.662052 4.531803 4.178786 1.074140 0.000000 11 H 4.337069 5.348984 4.415143 1.073527 1.824701 12 C 2.526511 3.440929 2.674300 1.315776 2.091531 13 H 2.960064 3.839063 2.709704 2.072356 3.041347 14 C 1.558782 2.168264 2.172305 2.504702 2.763201 15 H 2.168264 2.394452 2.567748 3.277184 3.640761 16 H 2.172305 2.567748 3.054674 2.662889 2.494875 11 12 13 14 15 11 H 0.000000 12 C 2.091627 0.000000 13 H 2.415905 1.076967 0.000000 14 C 3.485483 1.507758 2.196826 0.000000 15 H 4.165776 2.133349 2.452961 1.085565 0.000000 16 H 3.729034 2.142356 3.062806 1.084267 1.752143 16 16 H 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): 5.0465950 2.6475320 1.9649099 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 221.6420606110 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\chair guess\chairTS_guess_opt_freqtoTSBerny_irc.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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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) = -231.690488385 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= 4.06D-02 3.42D-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= 1.11D-03 7.23D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.17D-05 6.27D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.86D-08 4.48D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.89D-10 4.07D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.23D-12 2.31D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.04D-14 1.09D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-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 6 0.000943339 0.000481526 0.000158487 2 1 0.000165488 0.000082551 -0.000064132 3 1 0.000091685 0.000047894 0.000011063 4 6 0.000186483 -0.000300148 0.000089868 5 1 -0.000058809 -0.000060054 0.000069228 6 6 -0.000021681 -0.000204901 0.000060119 7 1 -0.000008514 -0.000020446 0.000015782 8 1 -0.000005688 -0.000024418 -0.000005103 9 6 -0.000944827 0.000478587 -0.000158489 10 1 -0.000165741 0.000082035 0.000064128 11 1 -0.000091833 0.000047609 -0.000011063 12 6 -0.000185553 -0.000300716 -0.000089868 13 1 0.000058993 -0.000059870 -0.000069224 14 6 0.000022316 -0.000204830 -0.000060117 15 1 0.000008577 -0.000020419 -0.000015782 16 1 0.000005764 -0.000024400 0.000005103 ------------------------------------------------------------------- Cartesian Forces: Max 0.000944827 RMS 0.000240508 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 = 0.070678731 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 = 0.31403 NET REACTION COORDINATE UP TO THIS POINT = 9.74022 # 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 6 0 1.825343 -1.121599 0.351622 2 1 0 1.496536 -1.306464 1.357472 3 1 0 2.393188 -1.903923 -0.115200 4 6 0 1.541601 -0.000378 -0.275722 5 1 0 1.878584 0.144107 -1.288441 6 6 0 0.718427 1.125273 0.297422 7 1 0 1.191035 2.075188 0.067327 8 1 0 0.659884 1.039259 1.376723 9 6 0 -1.821851 -1.127266 -0.351617 10 1 0 -1.492472 -1.311112 -1.357467 11 1 0 -2.387262 -1.911347 0.115208 12 6 0 -1.541593 -0.005166 0.275722 13 1 0 -1.879021 0.138275 1.288441 14 6 0 -0.721919 1.123034 -0.297427 15 1 0 -1.197476 2.071478 -0.067335 16 1 0 -0.663109 1.037198 -1.376727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074255 0.000000 3 H 1.073499 1.824748 0.000000 4 C 1.315753 2.091701 2.091519 0.000000 5 H 2.072354 3.041541 2.415727 1.077048 0.000000 6 C 2.505322 2.764508 3.485844 1.507713 2.196273 7 H 3.271486 3.632269 4.160746 2.132734 2.457622 8 H 2.660533 2.490537 3.727264 2.142159 3.064250 9 C 3.714378 3.736949 4.292510 3.548020 4.023337 10 H 3.736950 4.037956 4.122257 3.477614 3.672389 11 H 4.292509 4.122256 4.786005 4.386411 4.938882 12 C 3.548020 3.477612 4.386410 3.132124 3.763840 13 H 4.023336 3.672386 4.938881 3.763839 4.556308 14 C 3.456615 3.682756 4.347363 2.527063 2.950088 15 H 4.416866 4.549535 5.357141 3.440720 3.829882 16 H 3.720214 4.199127 4.425222 2.673860 2.695479 6 7 8 9 10 6 C 0.000000 7 H 1.085653 0.000000 8 H 1.084304 1.752082 0.000000 9 C 3.456616 4.416866 3.720214 0.000000 10 H 3.682757 4.549535 4.199127 1.074255 0.000000 11 H 4.347363 5.357142 4.425222 1.073499 1.824748 12 C 2.527063 3.440720 2.673859 1.315753 2.091701 13 H 2.950088 3.829882 2.695478 2.072354 3.041541 14 C 1.558347 2.167726 2.172366 2.505322 2.764508 15 H 2.167726 2.392307 2.569156 3.271486 3.632268 16 H 2.172366 2.569156 3.054800 2.660533 2.490536 11 12 13 14 15 11 H 0.000000 12 C 2.091519 0.000000 13 H 2.415727 1.077048 0.000000 14 C 3.485844 1.507713 2.196273 0.000000 15 H 4.160746 2.132734 2.457622 1.085653 0.000000 16 H 3.727264 2.142159 3.064250 1.084304 1.752082 16 16 H 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): 5.0836249 2.6048058 1.9491363 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 221.3412025064 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\chair guess\chairTS_guess_opt_freqtoTSBerny_irc.chk" B after Tr= 0.000000 0.000148 0.000000 Rot= 1.000000 0.000000 -0.000207 0.000000 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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) = -231.690640199 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= 4.02D-02 3.46D-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= 1.02D-03 6.74D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.06D-05 5.89D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.18D-08 4.30D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.37D-10 3.89D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.92D-12 2.38D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.57D-15 1.06D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-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 6 0.000746534 0.000485683 0.000166495 2 1 0.000152722 0.000097664 -0.000097957 3 1 0.000074957 0.000033589 0.000013088 4 6 0.000145400 -0.000354480 0.000080166 5 1 -0.000066834 -0.000078062 0.000100418 6 6 -0.000004011 -0.000156538 0.000009076 7 1 -0.000003141 -0.000013259 0.000001680 8 1 0.000000584 -0.000012976 -0.000003077 9 6 -0.000748037 0.000483357 -0.000166497 10 1 -0.000153022 0.000097188 0.000097952 11 1 -0.000075060 0.000033356 -0.000013088 12 6 -0.000144300 -0.000354922 -0.000080166 13 1 0.000067074 -0.000077853 -0.000100414 14 6 0.000004496 -0.000156523 -0.000009075 15 1 0.000003182 -0.000013248 -0.000001680 16 1 -0.000000543 -0.000012977 0.000003077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000748037 RMS 0.000211061 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 = 0.103671316 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 = 0.31398 NET REACTION COORDINATE UP TO THIS POINT = 10.05420 # 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 6 0 1.850874 -1.113740 0.359758 2 1 0 1.541621 -1.290023 1.373446 3 1 0 2.420285 -1.894880 -0.107078 4 6 0 1.542814 -0.003995 -0.276425 5 1 0 1.861286 0.132023 -1.296370 6 6 0 0.718437 1.120684 0.296798 7 1 0 1.190543 2.070826 0.066139 8 1 0 0.661242 1.034920 1.376242 9 6 0 -1.847405 -1.119486 -0.359753 10 1 0 -1.537607 -1.294811 -1.373441 11 1 0 -2.414388 -1.902389 0.107086 12 6 0 -1.542794 -0.008787 0.276425 13 1 0 -1.861686 0.126245 1.296370 14 6 0 -0.721915 1.118446 -0.296803 15 1 0 -1.196970 2.067118 -0.066148 16 1 0 -0.664453 1.032855 -1.376246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074373 0.000000 3 H 1.073474 1.824789 0.000000 4 C 1.315737 2.091876 2.091431 0.000000 5 H 2.072388 3.041762 2.415622 1.077132 0.000000 6 C 2.505799 2.765558 3.486120 1.507676 2.195847 7 H 3.265534 3.623205 4.155611 2.132212 2.462780 8 H 2.658045 2.486048 3.725346 2.141920 3.065645 9 C 3.767625 3.810323 4.344913 3.569993 4.024663 10 H 3.810324 4.126385 4.198651 3.515487 3.687041 11 H 4.344912 4.198650 4.839420 4.405727 4.938614 12 C 3.569993 3.515486 4.405726 3.134748 3.752502 13 H 4.024662 3.687039 4.938613 3.752502 4.536833 14 C 3.468856 3.703248 4.357700 2.527703 2.940253 15 H 4.425901 4.565381 5.365039 3.440951 3.822430 16 H 3.734762 4.221769 4.438247 2.675200 2.682767 6 7 8 9 10 6 C 0.000000 7 H 1.085752 0.000000 8 H 1.084354 1.752036 0.000000 9 C 3.468857 4.425902 3.734763 0.000000 10 H 3.703249 4.565382 4.221769 1.074373 0.000000 11 H 4.357700 5.365039 4.438247 1.073474 1.824789 12 C 2.527704 3.440951 2.675200 1.315737 2.091876 13 H 2.940253 3.822430 2.682766 2.072388 3.041762 14 C 1.557877 2.167083 2.172366 2.505799 2.765558 15 H 2.167083 2.391178 2.568827 3.265534 3.623205 16 H 2.172367 2.568827 3.055104 2.658045 2.486048 11 12 13 14 15 11 H 0.000000 12 C 2.091431 0.000000 13 H 2.415622 1.077132 0.000000 14 C 3.486120 1.507676 2.195847 0.000000 15 H 4.155611 2.132212 2.462781 1.085752 0.000000 16 H 3.725346 2.141920 3.065646 1.084354 1.752036 16 16 H 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): 5.1204359 2.5649843 1.9345047 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 221.0641289931 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\chair guess\chairTS_guess_opt_freqtoTSBerny_irc.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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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) = -231.690770449 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= 3.97D-02 3.48D-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= 9.33D-04 6.26D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.47D-06 5.48D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.52D-08 4.19D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.87D-10 3.69D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.63D-12 2.40D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.74D-15 1.01D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-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 6 0.000590022 0.000489359 0.000168574 2 1 0.000144516 0.000111130 -0.000139343 3 1 0.000061681 0.000022424 0.000015904 4 6 0.000120228 -0.000396968 0.000074133 5 1 -0.000075012 -0.000093299 0.000139084 6 6 0.000007919 -0.000116403 -0.000025340 7 1 -0.000000941 -0.000010146 -0.000007399 8 1 0.000005243 -0.000004772 -0.000005087 9 6 -0.000591538 0.000487519 -0.000168576 10 1 -0.000144859 0.000110679 0.000139338 11 1 -0.000061750 0.000022232 -0.000015905 12 6 -0.000118995 -0.000397334 -0.000074132 13 1 0.000075300 -0.000093065 -0.000139080 14 6 -0.000007558 -0.000116426 0.000025341 15 1 0.000000972 -0.000010142 0.000007399 16 1 -0.000005228 -0.000004788 0.000005088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000591538 RMS 0.000193533 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 = 0.000000234 at pt 15 Maximum DWI gradient std dev = 0.146817614 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 = 0.31401 NET REACTION COORDINATE UP TO THIS POINT = 10.36821 # 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 6 0 1.875336 -1.105472 0.368859 2 1 0 1.587043 -1.270514 1.390702 3 1 0 2.445014 -1.886816 -0.097262 4 6 0 1.542825 -0.008678 -0.277364 5 1 0 1.841318 0.116263 -1.304824 6 6 0 0.718879 1.116680 0.295073 7 1 0 1.190729 2.066352 0.061464 8 1 0 0.664555 1.033125 1.374898 9 6 0 -1.871893 -1.111294 -0.368855 10 1 0 -1.583089 -1.275444 -1.390698 11 1 0 -2.439141 -1.894402 0.097270 12 6 0 -1.542791 -0.013470 0.277365 13 1 0 -1.841669 0.110548 1.304823 14 6 0 -0.722344 1.114440 -0.295077 15 1 0 -1.197143 2.062643 -0.061472 16 1 0 -0.667761 1.031050 -1.374902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074484 0.000000 3 H 1.073453 1.824824 0.000000 4 C 1.315723 2.092041 2.091360 0.000000 5 H 2.072440 3.041985 2.415571 1.077210 0.000000 6 C 2.506152 2.766371 3.486325 1.507648 2.195534 7 H 3.259394 3.613671 4.150418 2.131790 2.468371 8 H 2.655504 2.481529 3.723352 2.141654 3.066971 9 C 3.819160 3.884022 4.394416 3.589489 4.021302 10 H 3.884023 4.217339 4.274619 3.551837 3.697402 11 H 4.394416 4.274618 4.888034 4.421806 4.932643 12 C 3.589489 3.551836 4.421805 3.135087 3.737959 13 H 4.021301 3.697401 4.932643 3.737959 4.513833 14 C 3.480914 3.723322 4.367932 2.528379 2.930581 15 H 4.434215 4.579349 5.372599 3.441570 3.816616 16 H 3.751369 4.246163 4.453726 2.678117 2.671557 6 7 8 9 10 6 C 0.000000 7 H 1.085861 0.000000 8 H 1.084414 1.752007 0.000000 9 C 3.480914 4.434215 3.751369 0.000000 10 H 3.723322 4.579349 4.246164 1.074484 0.000000 11 H 4.367932 5.372599 4.453726 1.073453 1.824824 12 C 2.528379 3.441570 2.678117 1.315723 2.092041 13 H 2.930581 3.816616 2.671557 2.072440 3.041984 14 C 1.557371 2.166358 2.172306 2.506152 2.766371 15 H 2.166358 2.391037 2.566901 3.259394 3.613671 16 H 2.172306 2.566901 3.055563 2.655504 2.481529 11 12 13 14 15 11 H 0.000000 12 C 2.091360 0.000000 13 H 2.415571 1.077210 0.000000 14 C 3.486325 1.507648 2.195534 0.000000 15 H 4.150418 2.131790 2.468371 1.085861 0.000000 16 H 3.723352 2.141654 3.066971 1.084414 1.752007 16 16 H 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): 5.1568787 2.5282077 1.9210457 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 220.8125086336 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\chair guess\chairTS_guess_opt_freqtoTSBerny_irc.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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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) = -231.690885255 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= 3.93D-02 3.49D-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= 8.47D-04 5.78D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.49D-06 5.06D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.90D-08 4.14D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.38D-10 3.46D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.36D-12 2.39D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.93D-15 9.48D-09. InvSVY: IOpt=1 It= 1 EMax= 2.78D-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 6 0.000470689 0.000489092 0.000166086 2 1 0.000138401 0.000120992 -0.000181907 3 1 0.000050949 0.000014981 0.000019637 4 6 0.000107308 -0.000424797 0.000070808 5 1 -0.000081468 -0.000104138 0.000179288 6 6 0.000015703 -0.000084535 -0.000046248 7 1 -0.000001621 -0.000011064 -0.000012238 8 1 0.000008746 0.000000569 -0.000010722 9 6 -0.000472206 0.000487624 -0.000166088 10 1 -0.000138775 0.000120561 0.000181903 11 1 -0.000050995 0.000014823 -0.000019637 12 6 -0.000105988 -0.000425124 -0.000070807 13 1 0.000081790 -0.000103884 -0.000179284 14 6 -0.000015441 -0.000084582 0.000046248 15 1 0.000001655 -0.000011058 0.000012238 16 1 -0.000008748 0.000000542 0.000010722 ------------------------------------------------------------------- Cartesian Forces: Max 0.000489092 RMS 0.000184282 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 = 0.000000313 at pt 17 Maximum DWI gradient std dev = 0.193963527 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 = 0.31410 NET REACTION COORDINATE UP TO THIS POINT = 10.68231 # 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 6 0 1.898753 -1.096883 0.378571 2 1 0 1.632454 -1.248482 1.408537 3 1 0 2.467629 -1.879586 -0.086209 4 6 0 1.541823 -0.014244 -0.278381 5 1 0 1.819237 0.097455 -1.313313 6 6 0 0.719647 1.113177 0.292493 7 1 0 1.191460 2.061783 0.053999 8 1 0 0.669369 1.033453 1.372869 9 6 0 -1.895337 -1.102777 -0.378567 10 1 0 -1.628569 -1.253552 -1.408532 11 1 0 -2.461778 -1.887242 0.086217 12 6 0 -1.541771 -0.019032 0.278381 13 1 0 -1.819531 0.091809 1.313312 14 6 0 -0.723102 1.110935 -0.292498 15 1 0 -1.197859 2.058072 -0.054007 16 1 0 -0.672576 1.031363 -1.372873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074582 0.000000 3 H 1.073436 1.824849 0.000000 4 C 1.315710 2.092187 2.091303 0.000000 5 H 2.072495 3.042187 2.415551 1.077274 0.000000 6 C 2.506405 2.766984 3.486472 1.507629 2.195313 7 H 3.253119 3.603762 4.145197 2.131459 2.474314 8 H 2.652988 2.477102 3.721350 2.141371 3.068201 9 C 3.868904 3.957307 4.441214 3.606800 4.014022 10 H 3.957308 4.309312 4.349631 3.586713 3.704275 11 H 4.441213 4.349631 4.932428 4.435073 4.921870 12 C 3.606800 3.586712 4.435073 3.133457 3.720677 13 H 4.014021 3.704275 4.921870 3.720676 4.487742 14 C 3.492695 3.742861 4.377960 2.529053 2.921077 15 H 4.441832 4.591623 5.379776 3.442483 3.812183 16 H 3.769446 4.271662 4.471020 2.682307 2.661741 6 7 8 9 10 6 C 0.000000 7 H 1.085975 0.000000 8 H 1.084479 1.751987 0.000000 9 C 3.492695 4.441832 3.769446 0.000000 10 H 3.742861 4.591624 4.271663 1.074582 0.000000 11 H 4.377960 5.379776 4.471020 1.073436 1.824849 12 C 2.529053 3.442483 2.682307 1.315710 2.092187 13 H 2.921077 3.812183 2.661741 2.072495 3.042187 14 C 1.556838 2.165576 2.172193 2.506405 2.766984 15 H 2.165576 2.391762 2.563661 3.253119 3.603762 16 H 2.172193 2.563661 3.056128 2.652988 2.477102 11 12 13 14 15 11 H 0.000000 12 C 2.091303 0.000000 13 H 2.415551 1.077274 0.000000 14 C 3.486472 1.507629 2.195313 0.000000 15 H 4.145197 2.131459 2.474314 1.085975 0.000000 16 H 3.721350 2.141371 3.068201 1.084479 1.751987 16 16 H 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): 5.1931843 2.4942271 1.9086205 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 220.5848100625 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\chair guess\chairTS_guess_opt_freqtoTSBerny_irc.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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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) = -231.690988975 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= 3.90D-02 3.48D-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= 7.66D-04 5.32D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.62D-06 4.63D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.31D-08 4.09D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.92D-10 3.23D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.11D-12 2.34D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.17D-15 9.33D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-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 6 0.000382214 0.000484360 0.000159965 2 1 0.000132256 0.000126357 -0.000219927 3 1 0.000042339 0.000010768 0.000023631 4 6 0.000102380 -0.000439183 0.000069778 5 1 -0.000084834 -0.000110067 0.000215515 6 6 0.000020595 -0.000060537 -0.000057420 7 1 -0.000003959 -0.000014471 -0.000014092 8 1 0.000011270 0.000003708 -0.000017980 9 6 -0.000383717 0.000483167 -0.000159967 10 1 -0.000132647 0.000125946 0.000219924 11 1 -0.000042373 0.000010636 -0.000023631 12 6 -0.000101015 -0.000439496 -0.000069776 13 1 0.000085175 -0.000109803 -0.000215512 14 6 -0.000020407 -0.000060600 0.000057420 15 1 0.000004004 -0.000014458 0.000014092 16 1 -0.000011281 0.000003673 0.000017980 ------------------------------------------------------------------- Cartesian Forces: Max 0.000484360 RMS 0.000179448 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 = 0.238497606 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 = 0.31419 NET REACTION COORDINATE UP TO THIS POINT = 10.99650 # 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 6 0 1.921289 -1.088025 0.388584 2 1 0 1.677693 -1.224458 1.426346 3 1 0 2.488565 -1.872968 -0.074337 4 6 0 1.540042 -0.020499 -0.279327 5 1 0 1.795615 0.076262 -1.321415 6 6 0 0.720636 1.110051 0.289314 7 1 0 1.192577 2.057109 0.044488 8 1 0 0.675229 1.035400 1.370333 9 6 0 -1.917900 -1.093990 -0.388579 10 1 0 -1.673881 -1.229670 -1.426341 11 1 0 -2.482735 -1.880689 0.074345 12 6 0 -1.539971 -0.025282 0.279327 13 1 0 -1.795843 0.070689 1.321414 14 6 0 -0.724081 1.107805 -0.289319 15 1 0 -1.198962 2.053394 -0.044496 16 1 0 -0.678442 1.033292 -1.370337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074664 0.000000 3 H 1.073421 1.824864 0.000000 4 C 1.315700 2.092316 2.091257 0.000000 5 H 2.072548 3.042362 2.415549 1.077324 0.000000 6 C 2.506583 2.767441 3.486576 1.507621 2.195164 7 H 3.246736 3.593543 4.139952 2.131207 2.480544 8 H 2.650553 2.472859 3.719390 2.141075 3.069319 9 C 3.917064 4.029797 4.485809 3.622386 4.003731 10 H 4.029797 4.401238 4.423540 3.620364 3.708621 11 H 4.485809 4.423539 4.973528 4.446136 4.907349 12 C 3.622386 3.620364 4.446135 3.130271 3.701191 13 H 4.003731 3.708621 4.907349 3.701191 4.459052 14 C 3.504170 3.761844 4.387746 2.529708 2.911730 15 H 4.448824 4.602481 5.386563 3.443591 3.808813 16 H 3.788455 4.297703 4.489532 2.687462 2.653160 6 7 8 9 10 6 C 0.000000 7 H 1.086088 0.000000 8 H 1.084544 1.751971 0.000000 9 C 3.504170 4.448824 3.788456 0.000000 10 H 3.761845 4.602481 4.297703 1.074664 0.000000 11 H 4.387746 5.386563 4.489532 1.073421 1.824864 12 C 2.529708 3.443591 2.687462 1.315700 2.092316 13 H 2.911729 3.808813 2.653160 2.072548 3.042362 14 C 1.556286 2.164759 2.172039 2.506583 2.767441 15 H 2.164759 2.393197 2.559423 3.246735 3.593543 16 H 2.172039 2.559423 3.056748 2.650553 2.472859 11 12 13 14 15 11 H 0.000000 12 C 2.091257 0.000000 13 H 2.415549 1.077324 0.000000 14 C 3.486576 1.507621 2.195164 0.000000 15 H 4.139952 2.131207 2.480544 1.086088 0.000000 16 H 3.719390 2.141075 3.069319 1.084544 1.751971 16 16 H 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): 5.2298267 2.4625732 1.8969995 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 220.3775075813 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\chair guess\chairTS_guess_opt_freqtoTSBerny_irc.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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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) = -231.691084407 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= 3.94D-02 3.47D-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= 6.91D-04 4.89D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.85D-06 4.20D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.77D-08 4.04D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.50D-10 2.99D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.88D-12 2.27D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.45D-15 9.14D-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 6 0.000316630 0.000476625 0.000150880 2 1 0.000125002 0.000127579 -0.000250911 3 1 0.000035628 0.000008746 0.000027157 4 6 0.000102244 -0.000443839 0.000070816 5 1 -0.000084798 -0.000111701 0.000245233 6 6 0.000023438 -0.000043316 -0.000062257 7 1 -0.000006723 -0.000018619 -0.000014162 8 1 0.000012897 0.000005338 -0.000024920 9 6 -0.000318109 0.000475637 -0.000150881 10 1 -0.000125397 0.000127190 0.000250908 11 1 -0.000035655 0.000008635 -0.000027157 12 6 -0.000100865 -0.000444152 -0.000070814 13 1 0.000085144 -0.000111437 -0.000245231 14 6 -0.000023304 -0.000043388 0.000062257 15 1 0.000006780 -0.000018598 0.000014162 16 1 -0.000012914 0.000005298 0.000024921 ------------------------------------------------------------------- Cartesian Forces: Max 0.000476625 RMS 0.000176436 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 = 0.277119928 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 = 0.31424 NET REACTION COORDINATE UP TO THIS POINT = 11.31074 # 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 6 0 1.943150 -1.078925 0.398668 2 1 0 1.722718 -1.198869 1.443690 3 1 0 2.508272 -1.866743 -0.061965 4 6 0 1.537700 -0.027282 -0.280092 5 1 0 1.770922 0.053237 -1.328817 6 6 0 0.721758 1.107176 0.285746 7 1 0 1.193943 2.052306 0.033561 8 1 0 0.681760 1.038514 1.367438 9 6 0 -1.939789 -1.084958 -0.398664 10 1 0 -1.718986 -1.204221 -1.443685 11 1 0 -2.502461 -1.874525 0.061972 12 6 0 -1.537607 -0.032058 0.280092 13 1 0 -1.771079 0.047741 1.328817 14 6 0 -0.725194 1.104927 -0.285751 15 1 0 -1.200312 2.048587 -0.033570 16 1 0 -0.684983 1.036385 -1.367442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074732 0.000000 3 H 1.073407 1.824869 0.000000 4 C 1.315696 2.092432 2.091220 0.000000 5 H 2.072597 3.042513 2.415558 1.077358 0.000000 6 C 2.506708 2.767778 3.486649 1.507623 2.195073 7 H 3.240251 3.583045 4.134674 2.131018 2.487018 8 H 2.648238 2.468864 3.717506 2.140772 3.070315 9 C 3.963960 4.101365 4.528774 3.636710 3.991246 10 H 4.101365 4.492470 4.496420 3.653099 3.711314 11 H 4.528774 4.496420 5.012271 4.455582 4.890027 12 C 3.636710 3.653099 4.455582 3.125914 3.679977 13 H 3.991246 3.711314 4.890027 3.679977 4.428185 14 C 3.515351 3.780306 4.397294 2.530339 2.902522 15 H 4.455279 4.612199 5.392978 3.444810 3.806222 16 H 3.807987 4.323870 4.508802 2.693332 2.645665 6 7 8 9 10 6 C 0.000000 7 H 1.086199 0.000000 8 H 1.084606 1.751951 0.000000 9 C 3.515351 4.455279 3.807987 0.000000 10 H 3.780306 4.612199 4.323870 1.074732 0.000000 11 H 4.397294 5.392978 4.508802 1.073407 1.824869 12 C 2.530339 3.444810 2.693332 1.315696 2.092432 13 H 2.902522 3.806222 2.645665 2.072597 3.042513 14 C 1.555726 2.163925 2.171857 2.506708 2.767778 15 H 2.163925 2.395199 2.554460 3.240251 3.583045 16 H 2.171857 2.554460 3.057378 2.648238 2.468864 11 12 13 14 15 11 H 0.000000 12 C 2.091220 0.000000 13 H 2.415558 1.077358 0.000000 14 C 3.486649 1.507623 2.195073 0.000000 15 H 4.134674 2.131018 2.487018 1.086199 0.000000 16 H 3.717506 2.140772 3.070315 1.084606 1.751951 16 16 H 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): 5.2673403 2.4327491 1.8859473 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 220.1866259915 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\chair guess\chairTS_guess_opt_freqtoTSBerny_irc.chk" B after Tr= 0.000000 0.000286 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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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) = -231.691173203 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= 3.98D-02 3.44D-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= 6.23D-04 4.69D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.17D-06 3.77D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.27D-08 3.98D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.11D-10 2.83D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.67D-12 2.18D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.79D-15 8.82D-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 6 0.000266300 0.000467383 0.000139373 2 1 0.000116389 0.000125572 -0.000275084 3 1 0.000030503 0.000007969 0.000029843 4 6 0.000105018 -0.000442394 0.000073569 5 1 -0.000081799 -0.000110081 0.000268519 6 6 0.000024816 -0.000031299 -0.000063191 7 1 -0.000009211 -0.000022432 -0.000013271 8 1 0.000013752 0.000006003 -0.000030567 9 6 -0.000267751 0.000466552 -0.000139375 10 1 -0.000116778 0.000125211 0.000275083 11 1 -0.000030527 0.000007874 -0.000029843 12 6 -0.000103643 -0.000442716 -0.000073568 13 1 0.000082140 -0.000109827 -0.000268517 14 6 -0.000024719 -0.000031375 0.000063191 15 1 0.000009280 -0.000022403 0.000013271 16 1 -0.000013770 0.000005960 0.000030567 ------------------------------------------------------------------- Cartesian Forces: Max 0.000467383 RMS 0.000173953 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 = 0.000000449 at pt 23 Maximum DWI gradient std dev = 0.309899270 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 = 0.31428 NET REACTION COORDINATE UP TO THIS POINT = 11.62502 # 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 6 0 1.964521 -1.069590 0.408669 2 1 0 1.767540 -1.172019 1.460274 3 1 0 2.527126 -1.860730 -0.049310 4 6 0 1.534967 -0.034475 -0.280594 5 1 0 1.745515 0.028793 -1.335306 6 6 0 0.722951 1.104449 0.281943 7 1 0 1.195453 2.047353 0.021687 8 1 0 0.688688 1.042444 1.364292 9 6 0 -1.961189 -1.075689 -0.408665 10 1 0 -1.763891 -1.177510 -1.460270 11 1 0 -2.521334 -1.868572 0.049318 12 6 0 -1.534853 -0.039242 0.280594 13 1 0 -1.745595 0.023375 1.335305 14 6 0 -0.726379 1.102197 -0.281948 15 1 0 -1.201808 2.043629 -0.021695 16 1 0 -0.691923 1.040294 -1.364296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074787 0.000000 3 H 1.073393 1.824867 0.000000 4 C 1.315699 2.092539 2.091191 0.000000 5 H 2.072645 3.042647 2.415574 1.077381 0.000000 6 C 2.506791 2.768021 3.486699 1.507636 2.195032 7 H 3.233659 3.572278 4.129347 2.130880 2.493709 8 H 2.646063 2.465153 3.715716 2.140465 3.071188 9 C 4.009896 4.172006 4.570602 3.650156 3.977209 10 H 4.172006 4.582643 4.568416 3.685191 3.713046 11 H 4.570602 4.568416 5.049430 4.463892 4.870644 12 C 3.650156 3.685190 4.463892 3.120697 3.657399 13 H 3.977209 3.713046 4.870644 3.657399 4.395457 14 C 3.526266 3.798293 4.406626 2.530951 2.893444 15 H 4.461276 4.621002 5.399050 3.446082 3.804188 16 H 3.827755 4.349884 4.528511 2.699737 2.639143 6 7 8 9 10 6 C 0.000000 7 H 1.086305 0.000000 8 H 1.084664 1.751925 0.000000 9 C 3.526266 4.461276 3.827755 0.000000 10 H 3.798293 4.621002 4.349884 1.074787 0.000000 11 H 4.406626 5.399050 4.528511 1.073393 1.824867 12 C 2.530951 3.446082 2.699737 1.315699 2.092539 13 H 2.893444 3.804188 2.639143 2.072645 3.042647 14 C 1.555164 2.163089 2.171656 2.506791 2.768021 15 H 2.163089 2.397656 2.548982 3.233659 3.572278 16 H 2.171656 2.548982 3.057987 2.646063 2.465153 11 12 13 14 15 11 H 0.000000 12 C 2.091191 0.000000 13 H 2.415574 1.077381 0.000000 14 C 3.486699 1.507636 2.195032 0.000000 15 H 4.129347 2.130880 2.493709 1.086305 0.000000 16 H 3.715716 2.140465 3.071188 1.084664 1.751925 16 16 H 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): 5.3062064 2.4043382 1.8752680 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 220.0086886505 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= 9.43D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\chair guess\chairTS_guess_opt_freqtoTSBerny_irc.chk" B after Tr= 0.000000 0.000298 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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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) = -231.691256210 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= 4.01D-02 3.40D-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= 5.65D-04 5.08D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.57D-06 3.63D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.81D-08 4.11D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.75D-10 2.85D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.49D-12 2.08D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.18D-15 8.39D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-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 6 0.000224990 0.000457267 0.000125822 2 1 0.000106502 0.000121201 -0.000293810 3 1 0.000026550 0.000007814 0.000031638 4 6 0.000109745 -0.000437172 0.000077545 5 1 -0.000076487 -0.000106112 0.000286573 6 6 0.000025139 -0.000022890 -0.000061675 7 1 -0.000011198 -0.000025513 -0.000011858 8 1 0.000013987 0.000006057 -0.000034754 9 6 -0.000226410 0.000456564 -0.000125824 10 1 -0.000106877 0.000120870 0.000293808 11 1 -0.000026574 0.000007731 -0.000031638 12 6 -0.000108387 -0.000437510 -0.000077544 13 1 0.000076816 -0.000105875 -0.000286571 14 6 -0.000025068 -0.000022968 0.000061675 15 1 0.000011277 -0.000025478 0.000011858 16 1 -0.000014006 0.000006013 0.000034754 ------------------------------------------------------------------- Cartesian Forces: Max 0.000457267 RMS 0.000171439 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 = 0.338643077 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 = 0.31429 NET REACTION COORDINATE UP TO THIS POINT = 11.93930 # 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 6 0 1.985547 -1.060023 0.418486 2 1 0 1.812177 -1.144119 1.475906 3 1 0 2.545414 -1.854798 -0.036516 4 6 0 1.531973 -0.041993 -0.280782 5 1 0 1.719650 0.003221 -1.340739 6 6 0 0.724174 1.101795 0.278013 7 1 0 1.197038 2.042229 0.009197 8 1 0 0.695824 1.046938 1.360972 9 6 0 -1.982244 -1.066188 -0.418482 10 1 0 -1.808614 -1.149749 -1.475902 11 1 0 -2.539640 -1.862696 0.036524 12 6 0 -1.531836 -0.046750 0.280782 13 1 0 -1.719652 -0.002116 1.340739 14 6 0 -0.727593 1.099539 -0.278018 15 1 0 -1.203376 2.038500 -0.009205 16 1 0 -0.699073 1.044766 -1.360976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074833 0.000000 3 H 1.073380 1.824862 0.000000 4 C 1.315709 2.092642 2.091169 0.000000 5 H 2.072694 3.042769 2.415598 1.077393 0.000000 6 C 2.506840 2.768181 3.486729 1.507661 2.195038 7 H 3.226954 3.561242 4.123957 2.130786 2.500600 8 H 2.644040 2.461744 3.714031 2.140157 3.071938 9 C 4.055110 4.241747 4.611669 3.663013 3.962097 10 H 4.241747 4.671545 4.639664 3.716849 3.714332 11 H 4.611669 4.639664 5.085584 4.471429 4.849747 12 C 3.663013 3.716848 4.471429 3.114852 3.633729 13 H 3.962097 3.714332 4.849747 3.633729 4.361095 14 C 3.536941 3.815846 4.415767 2.531550 2.884491 15 H 4.466878 4.629059 5.404807 3.447368 3.802555 16 H 3.847572 4.375557 4.548446 2.706554 2.633524 6 7 8 9 10 6 C 0.000000 7 H 1.086406 0.000000 8 H 1.084718 1.751889 0.000000 9 C 3.536941 4.466878 3.847572 0.000000 10 H 3.815846 4.629059 4.375557 1.074833 0.000000 11 H 4.415767 5.404807 4.548446 1.073380 1.824862 12 C 2.531550 3.447368 2.706554 1.315709 2.092642 13 H 2.884491 3.802555 2.633524 2.072694 3.042769 14 C 1.554607 2.162259 2.171445 2.506840 2.768181 15 H 2.162259 2.400488 2.543137 3.226954 3.561242 16 H 2.171445 2.543137 3.058553 2.644040 2.461744 11 12 13 14 15 11 H 0.000000 12 C 2.091169 0.000000 13 H 2.415598 1.077393 0.000000 14 C 3.486729 1.507661 2.195038 0.000000 15 H 4.123957 2.130786 2.500600 1.086406 0.000000 16 H 3.714031 2.140157 3.071938 1.084718 1.751889 16 16 H 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): 5.3468194 2.3770277 1.8648146 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 219.8409841554 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\chair guess\chairTS_guess_opt_freqtoTSBerny_irc.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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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) = -231.691333687 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= 4.05D-02 3.34D-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= 5.94D-04 5.47D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.87D-06 3.59D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.39D-08 4.07D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.43D-10 2.85D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-12 1.97D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.63D-15 8.03D-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 6 0.000188016 0.000446129 0.000110380 2 1 0.000095452 0.000115038 -0.000308493 3 1 0.000023355 0.000007926 0.000032619 4 6 0.000116009 -0.000429230 0.000082215 5 1 -0.000069401 -0.000100383 0.000300664 6 6 0.000024672 -0.000016772 -0.000058443 7 1 -0.000012700 -0.000027821 -0.000010112 8 1 0.000013739 0.000005702 -0.000037669 9 6 -0.000189401 0.000445542 -0.000110382 10 1 -0.000095808 0.000114742 0.000308492 11 1 -0.000023379 0.000007854 -0.000032619 12 6 -0.000114675 -0.000429588 -0.000082214 13 1 0.000069712 -0.000100168 -0.000300663 14 6 -0.000024620 -0.000016849 0.000058443 15 1 0.000012787 -0.000027781 0.000010112 16 1 -0.000013756 0.000005659 0.000037670 ------------------------------------------------------------------- Cartesian Forces: Max 0.000446129 RMS 0.000168632 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 = 0.000000449 at pt 46 Maximum DWI gradient std dev = 0.365884027 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 = 0.31429 NET REACTION COORDINATE UP TO THIS POINT = 12.25360 # 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 6 0 2.006333 -1.050224 0.428053 2 1 0 1.856639 -1.115319 1.490458 3 1 0 2.563344 -1.848846 -0.023676 4 6 0 1.528814 -0.049774 -0.280619 5 1 0 1.693525 -0.023266 -1.345020 6 6 0 0.725398 1.099154 0.274031 7 1 0 1.198648 2.036919 -0.003675 8 1 0 0.703036 1.051814 1.357534 9 6 0 -2.003061 -1.056453 -0.428049 10 1 0 -1.853165 -1.121088 -1.490454 11 1 0 -2.557588 -1.856800 0.023684 12 6 0 -1.528652 -0.054522 0.280619 13 1 0 -1.693444 -0.028521 1.345020 14 6 0 -0.728809 1.096895 -0.274035 15 1 0 -1.204970 2.033185 0.003667 16 1 0 -0.706300 1.049620 -1.357538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074873 0.000000 3 H 1.073368 1.824855 0.000000 4 C 1.315727 2.092742 2.091155 0.000000 5 H 2.072747 3.042882 2.415632 1.077397 0.000000 6 C 2.506859 2.768266 3.486744 1.507697 2.195091 7 H 3.220123 3.549929 4.118490 2.130726 2.507682 8 H 2.642173 2.458645 3.712454 2.139848 3.072566 9 C 4.099779 4.310617 4.652252 3.675497 3.946271 10 H 4.310617 4.759046 4.710267 3.748226 3.715558 11 H 4.652252 4.710267 5.121157 4.478462 4.827749 12 C 3.675497 3.748226 4.478462 3.108555 3.609169 13 H 3.946271 3.715558 4.827749 3.609169 4.325264 14 C 3.547400 3.832998 4.424741 2.532144 2.875668 15 H 4.472133 4.636494 5.410277 3.448639 3.801213 16 H 3.867306 4.400762 4.568464 2.713699 2.628764 6 7 8 9 10 6 C 0.000000 7 H 1.086503 0.000000 8 H 1.084767 1.751842 0.000000 9 C 3.547400 4.472133 3.867306 0.000000 10 H 3.832998 4.636494 4.400762 1.074873 0.000000 11 H 4.424741 5.410277 4.568464 1.073368 1.824855 12 C 2.532144 3.448639 2.713699 1.315727 2.092742 13 H 2.875668 3.801213 2.628764 2.072747 3.042882 14 C 1.554059 2.161441 2.171228 2.506859 2.768266 15 H 2.161441 2.403631 2.537032 3.220123 3.549929 16 H 2.171228 2.537032 3.059060 2.642173 2.458645 11 12 13 14 15 11 H 0.000000 12 C 2.091155 0.000000 13 H 2.415632 1.077397 0.000000 14 C 3.486744 1.507697 2.195091 0.000000 15 H 4.118490 2.130726 2.507682 1.086503 0.000000 16 H 3.712454 2.139848 3.072566 1.084767 1.751842 16 16 H 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): 5.3894986 2.3505892 1.8544793 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 219.6814459422 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\chair guess\chairTS_guess_opt_freqtoTSBerny_irc.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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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) = -231.691405430 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= 4.08D-02 3.29D-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= 6.38D-04 5.82D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.28D-06 3.53D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.00D-08 3.81D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.13D-10 2.83D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.19D-12 1.85D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.12D-15 7.86D-09. InvSVY: IOpt=1 It= 1 EMax= 4.16D-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 6 0.000151960 0.000433391 0.000093005 2 1 0.000083272 0.000107386 -0.000320148 3 1 0.000020572 0.000008109 0.000032864 4 6 0.000123682 -0.000418801 0.000087096 5 1 -0.000060880 -0.000093203 0.000311691 6 6 0.000023565 -0.000011981 -0.000053780 7 1 -0.000013797 -0.000029413 -0.000008088 8 1 0.000013094 0.000005042 -0.000039543 9 6 -0.000153306 0.000432916 -0.000093006 10 1 -0.000083605 0.000107128 0.000320147 11 1 -0.000020597 0.000008045 -0.000032864 12 6 -0.000122380 -0.000419183 -0.000087094 13 1 0.000061169 -0.000093015 -0.000311690 14 6 -0.000023528 -0.000012054 0.000053780 15 1 0.000013888 -0.000029370 0.000008088 16 1 -0.000013110 0.000005001 0.000039543 ------------------------------------------------------------------- Cartesian Forces: Max 0.000433391 RMS 0.000165377 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 = 0.394337269 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 = 0.31429 NET REACTION COORDINATE UP TO THIS POINT = 12.56789 # 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 6 0 2.026961 -1.040192 0.437322 2 1 0 1.900924 -1.085738 1.503841 3 1 0 2.581082 -1.842798 -0.010858 4 6 0 1.525569 -0.057773 -0.280080 5 1 0 1.667301 -0.050499 -1.348084 6 6 0 0.726602 1.096483 0.270054 7 1 0 1.200247 2.031411 -0.016749 8 1 0 0.710224 1.056930 1.354021 9 6 0 -2.023720 -1.046485 -0.437318 10 1 0 -1.897543 -1.091644 -1.503837 11 1 0 -2.575345 -1.850807 0.010865 12 6 0 -1.525382 -0.062510 0.280080 13 1 0 -1.667136 -0.055673 1.348084 14 6 0 -0.730005 1.094220 -0.270059 15 1 0 -1.206552 2.027673 0.016741 16 1 0 -0.713504 1.054713 -1.354025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074906 0.000000 3 H 1.073356 1.824848 0.000000 4 C 1.315753 2.092840 2.091149 0.000000 5 H 2.072805 3.042988 2.415679 1.077392 0.000000 6 C 2.506849 2.768276 3.486744 1.507748 2.195189 7 H 3.213158 3.538328 4.112936 2.130697 2.514944 8 H 2.640464 2.455858 3.710987 2.139540 3.073071 9 C 4.144038 4.378638 4.692567 3.687781 3.930028 10 H 4.378638 4.845051 4.780303 3.779440 3.717035 11 H 4.692567 4.780303 5.156480 4.485212 4.804987 12 C 3.687781 3.779440 4.485211 3.101952 3.583893 13 H 3.930028 3.717035 4.804987 3.583893 4.288102 14 C 3.557662 3.849770 4.433572 2.532746 2.866984 15 H 4.477085 4.643404 5.415485 3.449880 3.800076 16 H 3.886862 4.425400 4.588460 2.721109 2.624836 6 7 8 9 10 6 C 0.000000 7 H 1.086594 0.000000 8 H 1.084811 1.751783 0.000000 9 C 3.557662 4.477085 3.886862 0.000000 10 H 3.849770 4.643404 4.425400 1.074906 0.000000 11 H 4.433572 5.415485 4.588460 1.073356 1.824848 12 C 2.532746 3.449880 2.721109 1.315753 2.092840 13 H 2.866984 3.800076 2.624836 2.072805 3.042988 14 C 1.553522 2.160640 2.171010 2.506849 2.768276 15 H 2.160640 2.407034 2.530749 3.213158 3.538328 16 H 2.171010 2.530749 3.059496 2.640464 2.455858 11 12 13 14 15 11 H 0.000000 12 C 2.091149 0.000000 13 H 2.415679 1.077392 0.000000 14 C 3.486744 1.507748 2.195189 0.000000 15 H 4.112936 2.130697 2.514944 1.086594 0.000000 16 H 3.710987 2.139540 3.073071 1.084811 1.751783 16 16 H 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): 5.4345181 2.3248471 1.8441790 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 219.5284029713 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\chair guess\chairTS_guess_opt_freqtoTSBerny_irc.chk" B after Tr= -0.000001 0.000323 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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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) = -231.691470848 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= 4.10D-02 3.30D-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= 6.82D-04 6.12D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.71D-06 3.46D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.65D-08 3.75D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.87D-10 2.80D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-12 1.73D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.67D-15 7.63D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-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 6 0.000114318 0.000418307 0.000073529 2 1 0.000069926 0.000098363 -0.000329305 3 1 0.000017940 0.000008236 0.000032391 4 6 0.000132773 -0.000405689 0.000091768 5 1 -0.000051107 -0.000084707 0.000320090 6 6 0.000021886 -0.000007846 -0.000047735 7 1 -0.000014550 -0.000030323 -0.000005791 8 1 0.000012100 0.000004130 -0.000040522 9 6 -0.000115617 0.000417949 -0.000073531 10 1 -0.000070231 0.000098147 0.000329304 11 1 -0.000017966 0.000008180 -0.000032392 12 6 -0.000131513 -0.000406100 -0.000091767 13 1 0.000051370 -0.000084549 -0.000320089 14 6 -0.000021862 -0.000007914 0.000047735 15 1 0.000014645 -0.000030278 0.000005791 16 1 -0.000012113 0.000004092 0.000040522 ------------------------------------------------------------------- Cartesian Forces: Max 0.000418307 RMS 0.000161577 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 = 0.427133962 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 = 0.31429 NET REACTION COORDINATE UP TO THIS POINT = 12.88218 # 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 6 0 2.047503 -1.029927 0.446255 2 1 0 1.945025 -1.055481 1.515989 3 1 0 2.598779 -1.836583 0.001881 4 6 0 1.522313 -0.065945 -0.279146 5 1 0 1.641137 -0.078328 -1.349882 6 6 0 0.727770 1.093740 0.266133 7 1 0 1.201807 2.025698 -0.029863 8 1 0 0.717300 1.062158 1.350474 9 6 0 -2.044294 -1.036285 -0.446251 10 1 0 -1.941737 -1.061524 -1.515984 11 1 0 -2.593062 -1.844647 -0.001873 12 6 0 -1.522101 -0.070672 0.279147 13 1 0 -1.640885 -0.083420 1.349883 14 6 0 -0.731164 1.091473 -0.266138 15 1 0 -1.208094 2.021955 0.029855 16 1 0 -0.720596 1.059919 -1.350479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074935 0.000000 3 H 1.073344 1.824839 0.000000 4 C 1.315787 2.092935 2.091152 0.000000 5 H 2.072869 3.043089 2.415741 1.077380 0.000000 6 C 2.506811 2.768212 3.486732 1.507812 2.195333 7 H 3.206047 3.526428 4.107281 2.130689 2.522378 8 H 2.638915 2.453384 3.709631 2.139234 3.073452 9 C 4.188007 4.445832 4.732803 3.700023 3.913646 10 H 4.445832 4.929485 4.849837 3.810589 3.719039 11 H 4.732803 4.849837 5.191849 4.491878 4.781783 12 C 3.700023 3.810589 4.491878 3.095185 3.558071 13 H 3.913646 3.719039 4.781783 3.558071 4.249756 14 C 3.567749 3.866184 4.442282 2.533366 2.858452 15 H 4.481773 4.649878 5.420460 3.451077 3.799076 16 H 3.906160 4.449392 4.608346 2.728729 2.621715 6 7 8 9 10 6 C 0.000000 7 H 1.086679 0.000000 8 H 1.084851 1.751710 0.000000 9 C 3.567749 4.481773 3.906160 0.000000 10 H 3.866184 4.649878 4.449392 1.074935 0.000000 11 H 4.442282 5.420460 4.608346 1.073344 1.824839 12 C 2.533366 3.451077 2.728729 1.315787 2.092935 13 H 2.858452 3.799076 2.621715 2.072869 3.043089 14 C 1.552999 2.159857 2.170793 2.506811 2.768212 15 H 2.159857 2.410644 2.524360 3.206047 3.526428 16 H 2.170793 2.524360 3.059853 2.638915 2.453384 11 12 13 14 15 11 H 0.000000 12 C 2.091152 0.000000 13 H 2.415741 1.077380 0.000000 14 C 3.486732 1.507812 2.195333 0.000000 15 H 4.107281 2.130689 2.522378 1.086679 0.000000 16 H 3.709631 2.139234 3.073452 1.084851 1.751710 16 16 H 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): 5.4821398 2.2996485 1.8338414 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 219.3803267135 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\chair guess\chairTS_guess_opt_freqtoTSBerny_irc.chk" B after Tr= -0.000001 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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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) = -231.691529030 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= 4.13D-02 3.35D-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= 7.20D-04 6.33D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.16D-06 3.60D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.33D-08 3.69D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.62D-10 2.75D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.18D-12 1.60D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.41D-15 7.38D-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 6 0.000073201 0.000400118 0.000051750 2 1 0.000055353 0.000087999 -0.000336040 3 1 0.000015269 0.000008200 0.000031159 4 6 0.000143304 -0.000389539 0.000095872 5 1 -0.000040178 -0.000074953 0.000325857 6 6 0.000019663 -0.000003899 -0.000040278 7 1 -0.000014980 -0.000030519 -0.000003226 8 1 0.000010775 0.000003002 -0.000040642 9 6 -0.000074443 0.000399888 -0.000051751 10 1 -0.000055626 0.000087828 0.000336039 11 1 -0.000015294 0.000008153 -0.000031159 12 6 -0.000142093 -0.000389983 -0.000095871 13 1 0.000040411 -0.000074829 -0.000325856 14 6 -0.000019651 -0.000003960 0.000040278 15 1 0.000015075 -0.000030472 0.000003226 16 1 -0.000010784 0.000002968 0.000040642 ------------------------------------------------------------------- Cartesian Forces: Max 0.000400118 RMS 0.000157187 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 = 0.468327353 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 = 0.31429 NET REACTION COORDINATE UP TO THIS POINT = 13.19647 # 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 6 0 2.068034 -1.019429 0.454816 2 1 0 1.988926 -1.024660 1.526847 3 1 0 2.616593 -1.830125 0.014477 4 6 0 1.519128 -0.074246 -0.277803 5 1 0 1.615206 -0.106590 -1.350383 6 6 0 0.728885 1.090880 0.262322 7 1 0 1.203301 2.019774 -0.042848 8 1 0 0.724170 1.067362 1.346944 9 6 0 -2.064857 -1.025850 -0.454812 10 1 0 -1.985734 -1.030840 -1.526843 11 1 0 -2.610895 -1.838245 -0.014469 12 6 0 -1.518890 -0.078963 0.277804 13 1 0 -1.614867 -0.111602 1.350383 14 6 0 -0.732270 1.088609 -0.262327 15 1 0 -1.209569 2.016026 0.042840 16 1 0 -0.727482 1.065102 -1.346948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074958 0.000000 3 H 1.073334 1.824829 0.000000 4 C 1.315827 2.093027 2.091165 0.000000 5 H 2.072938 3.043185 2.415821 1.077360 0.000000 6 C 2.506746 2.768075 3.486709 1.507891 2.195522 7 H 3.198779 3.514218 4.101512 2.130697 2.529968 8 H 2.637529 2.451231 3.708391 2.138932 3.073708 9 C 4.231814 4.512221 4.773161 3.712388 3.897428 10 H 4.512221 5.012283 4.918936 3.841774 3.721847 11 H 4.773161 4.918936 5.227575 4.498680 4.758489 12 C 3.712388 3.841774 4.498680 3.088409 3.531899 13 H 3.897428 3.721847 4.758489 3.531899 4.210408 14 C 3.577683 3.882262 4.450900 2.534021 2.850090 15 H 4.486245 4.656010 5.425238 3.452222 3.798148 16 H 3.925116 4.472659 4.628030 2.736501 2.619363 6 7 8 9 10 6 C 0.000000 7 H 1.086758 0.000000 8 H 1.084887 1.751621 0.000000 9 C 3.577683 4.486245 3.925116 0.000000 10 H 3.882262 4.656010 4.472659 1.074958 0.000000 11 H 4.450900 5.425238 4.628030 1.073334 1.824829 12 C 2.534021 3.452222 2.736501 1.315827 2.093027 13 H 2.850090 3.798148 2.619363 2.072938 3.043185 14 C 1.552493 2.159091 2.170581 2.506746 2.768075 15 H 2.159091 2.414394 2.517936 3.198779 3.514218 16 H 2.170581 2.517936 3.060123 2.637529 2.451231 11 12 13 14 15 11 H 0.000000 12 C 2.091165 0.000000 13 H 2.415821 1.077360 0.000000 14 C 3.486709 1.507891 2.195522 0.000000 15 H 4.101512 2.130697 2.529968 1.086758 0.000000 16 H 3.708391 2.138932 3.073708 1.084887 1.751621 16 16 H 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): 5.5326452 2.2748383 1.8233932 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 219.2356028928 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\chair guess\chairTS_guess_opt_freqtoTSBerny_irc.chk" B after Tr= -0.000001 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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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) = -231.691578797 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= 4.14D-02 3.38D-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= 7.47D-04 6.41D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.63D-06 3.75D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.49D-08 3.63D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.54D-10 2.69D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.28D-12 1.48D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.70D-15 7.36D-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 6 0.000027122 0.000378114 0.000027505 2 1 0.000039515 0.000076319 -0.000339992 3 1 0.000012407 0.000007886 0.000029064 4 6 0.000155175 -0.000370004 0.000099102 5 1 -0.000028182 -0.000064010 0.000328568 6 6 0.000016920 0.000000217 -0.000031420 7 1 -0.000015051 -0.000029891 -0.000000438 8 1 0.000009129 0.000001707 -0.000039827 9 6 -0.000028296 0.000378028 -0.000027506 10 1 -0.000039752 0.000076197 0.000339991 11 1 -0.000012431 0.000007847 -0.000029065 12 6 -0.000154025 -0.000370485 -0.000099101 13 1 0.000028381 -0.000063924 -0.000328568 14 6 -0.000016921 0.000000164 0.000031420 15 1 0.000015144 -0.000029844 0.000000438 16 1 -0.000009135 0.000001679 0.000039827 ------------------------------------------------------------------- Cartesian Forces: Max 0.000378114 RMS 0.000152236 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 = 0.524168496 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 = 0.31429 NET REACTION COORDINATE UP TO THIS POINT = 13.51076 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001433 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 0.31434 3 -0.00466 0.62857 4 -0.00965 0.94279 5 -0.01552 1.25699 6 -0.02167 1.57118 7 -0.02767 1.88533 8 -0.03325 2.19944 9 -0.03822 2.51345 10 -0.04255 2.82734 11 -0.04629 3.14123 12 -0.04954 3.45524 13 -0.05240 3.76938 14 -0.05491 4.08361 15 -0.05712 4.39786 16 -0.05907 4.71214 17 -0.06079 5.02642 18 -0.06230 5.34070 19 -0.06364 5.65498 20 -0.06481 5.96926 21 -0.06584 6.28355 22 -0.06674 6.59784 23 -0.06754 6.91214 24 -0.06823 7.22644 25 -0.06884 7.54076 26 -0.06936 7.85507 27 -0.06981 8.16937 28 -0.07018 8.48365 29 -0.07050 8.79790 30 -0.07077 9.11208 31 -0.07099 9.42619 32 -0.07117 9.74022 33 -0.07132 10.05420 34 -0.07145 10.36821 35 -0.07156 10.68231 36 -0.07167 10.99650 37 -0.07176 11.31074 38 -0.07185 11.62502 39 -0.07193 11.93930 40 -0.07201 12.25360 41 -0.07208 12.56789 42 -0.07215 12.88218 43 -0.07221 13.19647 44 -0.07226 13.51076 -------------------------------------------------------------------------- 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 6 0 2.068034 -1.019429 0.454816 2 1 0 1.988926 -1.024660 1.526847 3 1 0 2.616593 -1.830125 0.014477 4 6 0 1.519128 -0.074246 -0.277803 5 1 0 1.615206 -0.106590 -1.350383 6 6 0 0.728885 1.090880 0.262322 7 1 0 1.203301 2.019774 -0.042848 8 1 0 0.724170 1.067362 1.346944 9 6 0 -2.064857 -1.025850 -0.454812 10 1 0 -1.985734 -1.030840 -1.526843 11 1 0 -2.610895 -1.838245 -0.014469 12 6 0 -1.518890 -0.078963 0.277804 13 1 0 -1.614867 -0.111602 1.350383 14 6 0 -0.732270 1.088609 -0.262327 15 1 0 -1.209569 2.016026 0.042840 16 1 0 -0.727482 1.065102 -1.346948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074958 0.000000 3 H 1.073334 1.824829 0.000000 4 C 1.315827 2.093027 2.091165 0.000000 5 H 2.072938 3.043185 2.415821 1.077360 0.000000 6 C 2.506746 2.768075 3.486709 1.507891 2.195522 7 H 3.198779 3.514218 4.101512 2.130697 2.529968 8 H 2.637529 2.451231 3.708391 2.138932 3.073708 9 C 4.231814 4.512221 4.773161 3.712388 3.897428 10 H 4.512221 5.012283 4.918936 3.841774 3.721847 11 H 4.773161 4.918936 5.227575 4.498680 4.758489 12 C 3.712388 3.841774 4.498680 3.088409 3.531899 13 H 3.897428 3.721847 4.758489 3.531899 4.210408 14 C 3.577683 3.882262 4.450900 2.534021 2.850090 15 H 4.486245 4.656010 5.425238 3.452222 3.798148 16 H 3.925116 4.472659 4.628030 2.736501 2.619363 6 7 8 9 10 6 C 0.000000 7 H 1.086758 0.000000 8 H 1.084887 1.751621 0.000000 9 C 3.577683 4.486245 3.925116 0.000000 10 H 3.882262 4.656010 4.472659 1.074958 0.000000 11 H 4.450900 5.425238 4.628030 1.073334 1.824829 12 C 2.534021 3.452222 2.736501 1.315827 2.093027 13 H 2.850090 3.798148 2.619363 2.072938 3.043185 14 C 1.552493 2.159091 2.170581 2.506746 2.768075 15 H 2.159091 2.414394 2.517936 3.198779 3.514218 16 H 2.170581 2.517936 3.060123 2.637529 2.451231 11 12 13 14 15 11 H 0.000000 12 C 2.091165 0.000000 13 H 2.415821 1.077360 0.000000 14 C 3.486709 1.507891 2.195522 0.000000 15 H 4.101512 2.130697 2.529968 1.086758 0.000000 16 H 3.708391 2.138932 3.073708 1.084887 1.751621 16 16 H 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): 5.5326452 2.2748383 1.8233932 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.16956 -11.16932 -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 -- -0.59509 -0.55594 -0.51982 -0.50200 -0.47245 Alpha occ. eigenvalues -- -0.46663 -0.36019 -0.35703 Alpha virt. eigenvalues -- 0.19226 0.19375 0.28429 0.28987 0.30611 Alpha virt. eigenvalues -- 0.32733 0.33149 0.35859 0.36339 0.37605 Alpha virt. eigenvalues -- 0.38446 0.38619 0.43687 0.50319 0.52774 Alpha virt. eigenvalues -- 0.59479 0.61904 0.84928 0.89771 0.93256 Alpha virt. eigenvalues -- 0.94328 0.95039 1.01877 1.02722 1.05435 Alpha virt. eigenvalues -- 1.08895 1.09175 1.11825 1.12264 1.14754 Alpha virt. eigenvalues -- 1.19776 1.22826 1.28142 1.30643 1.34600 Alpha virt. eigenvalues -- 1.34964 1.37097 1.40117 1.40354 1.44198 Alpha virt. eigenvalues -- 1.46271 1.48948 1.62490 1.62996 1.66646 Alpha virt. eigenvalues -- 1.71653 1.77846 1.97616 2.18223 2.27660 Alpha virt. eigenvalues -- 2.48299 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.185862 0.399826 0.396277 0.548311 -0.040426 -0.078620 2 H 0.399826 0.471516 -0.021811 -0.054759 0.002328 -0.002003 3 H 0.396277 -0.021811 0.467699 -0.051179 -0.002170 0.002621 4 C 0.548311 -0.054759 -0.051179 5.267897 0.398272 0.268845 5 H -0.040426 0.002328 -0.002170 0.398272 0.462423 -0.041344 6 C -0.078620 -0.002003 0.002621 0.268845 -0.041344 5.459646 7 H 0.000915 0.000067 -0.000063 -0.048455 -0.000441 0.387635 8 H 0.001887 0.002350 0.000054 -0.049950 0.002264 0.391173 9 C -0.000011 0.000002 0.000009 0.000818 0.000025 0.000742 10 H 0.000002 0.000000 0.000000 0.000060 0.000032 -0.000006 11 H 0.000009 0.000000 0.000000 0.000007 0.000000 -0.000071 12 C 0.000818 0.000060 0.000007 0.001074 0.000144 -0.091709 13 H 0.000025 0.000032 0.000000 0.000144 0.000013 -0.000211 14 C 0.000742 -0.000006 -0.000071 -0.091709 -0.000211 0.246644 15 H -0.000048 0.000000 0.000001 0.003914 -0.000032 -0.044728 16 H 0.000118 0.000006 0.000000 -0.001501 0.001932 -0.041275 7 8 9 10 11 12 1 C 0.000915 0.001887 -0.000011 0.000002 0.000009 0.000818 2 H 0.000067 0.002350 0.000002 0.000000 0.000000 0.000060 3 H -0.000063 0.000054 0.000009 0.000000 0.000000 0.000007 4 C -0.048455 -0.049950 0.000818 0.000060 0.000007 0.001074 5 H -0.000441 0.002264 0.000025 0.000032 0.000000 0.000144 6 C 0.387635 0.391173 0.000742 -0.000006 -0.000071 -0.091709 7 H 0.504489 -0.023300 -0.000048 0.000000 0.000001 0.003914 8 H -0.023300 0.500305 0.000118 0.000006 0.000000 -0.001501 9 C -0.000048 0.000118 5.185862 0.399826 0.396277 0.548311 10 H 0.000000 0.000006 0.399826 0.471516 -0.021811 -0.054759 11 H 0.000001 0.000000 0.396277 -0.021811 0.467699 -0.051179 12 C 0.003914 -0.001501 0.548311 -0.054759 -0.051179 5.267897 13 H -0.000032 0.001932 -0.040426 0.002328 -0.002170 0.398272 14 C -0.044728 -0.041275 -0.078620 -0.002003 0.002621 0.268845 15 H -0.001539 -0.000989 0.000915 0.000067 -0.000063 -0.048455 16 H -0.000989 0.002894 0.001887 0.002350 0.000054 -0.049950 13 14 15 16 1 C 0.000025 0.000742 -0.000048 0.000118 2 H 0.000032 -0.000006 0.000000 0.000006 3 H 0.000000 -0.000071 0.000001 0.000000 4 C 0.000144 -0.091709 0.003914 -0.001501 5 H 0.000013 -0.000211 -0.000032 0.001932 6 C -0.000211 0.246644 -0.044728 -0.041275 7 H -0.000032 -0.044728 -0.001539 -0.000989 8 H 0.001932 -0.041275 -0.000989 0.002894 9 C -0.040426 -0.078620 0.000915 0.001887 10 H 0.002328 -0.002003 0.000067 0.002350 11 H -0.002170 0.002621 -0.000063 0.000054 12 C 0.398272 0.268845 -0.048455 -0.049950 13 H 0.462423 -0.041344 -0.000441 0.002264 14 C -0.041344 5.459646 0.387635 0.391173 15 H -0.000441 0.387635 0.504489 -0.023300 16 H 0.002264 0.391173 -0.023300 0.500305 Mulliken charges: 1 1 C -0.415687 2 H 0.202393 3 H 0.208625 4 C -0.191790 5 H 0.217192 6 C -0.457340 7 H 0.222575 8 H 0.214034 9 C -0.415687 10 H 0.202393 11 H 0.208625 12 C -0.191790 13 H 0.217192 14 C -0.457340 15 H 0.222575 16 H 0.214034 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.004670 4 C 0.025401 6 C -0.020731 9 C -0.004670 12 C 0.025401 14 C -0.020731 APT charges: 1 1 C -0.903149 2 H 0.394909 3 H 0.595984 4 C -0.480148 5 H 0.423353 6 C -0.914512 7 H 0.501431 8 H 0.382131 9 C -0.903149 10 H 0.394909 11 H 0.595984 12 C -0.480148 13 H 0.423353 14 C -0.914512 15 H 0.501431 16 H 0.382131 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.087744 4 C -0.056794 6 C -0.030950 9 C 0.087744 12 C -0.056794 14 C -0.030950 Electronic spatial extent (au): = 723.6975 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0006 Y= 0.3631 Z= 0.0000 Tot= 0.3631 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.9478 YY= -38.1942 ZZ= -36.3209 XY= -0.0058 XZ= -0.5886 YZ= -0.0009 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1268 YY= 0.6268 ZZ= 2.5000 XY= -0.0058 XZ= -0.5886 YZ= -0.0009 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0358 YYY= 0.6043 ZZZ= 0.0000 XYY= -0.0248 XXY= -7.6814 XXZ= 0.0029 XZZ= 0.0018 YZZ= -1.1671 YYZ= -0.0029 XYZ= -0.9348 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -680.1796 YYYY= -258.7961 ZZZZ= -99.8195 XXXY= -0.4426 XXXZ= -38.0091 YYYX= -0.2121 YYYZ= -0.0536 ZZZX= -28.6731 ZZZY= -0.0444 XXYY= -131.7671 XXZZ= -117.7543 YYZZ= -63.0247 XXYZ= -0.0232 YYXZ= -11.5291 ZZXY= -0.0850 N-N= 2.192356028928D+02 E-N=-9.767324975254D+02 KE= 2.312753307085D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 36.612 -0.025 52.555 4.473 0.007 52.012 This type of calculation cannot be archived. DESK: A WASTEBASKET WITH DRAWERS. Job cpu time: 0 days 0 hours 4 minutes 38.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 27 15:43:56 2016.