Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3952. 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 01-Feb-2016 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\boat guess\Boat_TS_QST 2_Altered_Geometry_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; --------------------------------- Boat_TS_QST2_Altered_Geometry_IRC --------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.07136 1.2049 -0.17759 C 1.38927 -0.00224 0.4145 C 1.06745 -1.20761 -0.17898 C -1.0708 -1.20485 -0.17785 C -1.38958 0.00218 0.41393 C -1.06707 1.20754 -0.17922 H 1.27887 2.12185 0.34156 H 1.56501 -0.00306 1.47653 H -1.57002 0.00329 1.47496 H -1.09262 1.28101 -1.25067 H -1.27324 2.1259 0.33798 H 1.09893 1.27994 -1.24886 H 1.2722 -2.12613 0.33844 H 1.09417 -1.2808 -1.25041 H -1.09817 -1.27958 -1.24916 H -1.27883 -2.12192 0.3409 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 1.071356 1.204897 -0.177589 2 6 0 1.389270 -0.002244 0.414497 3 6 0 1.067447 -1.207607 -0.178984 4 6 0 -1.070803 -1.204848 -0.177847 5 6 0 -1.389581 0.002176 0.413933 6 6 0 -1.067072 1.207541 -0.179222 7 1 0 1.278872 2.121845 0.341557 8 1 0 1.565008 -0.003055 1.476529 9 1 0 -1.570016 0.003291 1.474963 10 1 0 -1.092624 1.281012 -1.250668 11 1 0 -1.273244 2.125901 0.337984 12 1 0 1.098926 1.279943 -1.248860 13 1 0 1.272203 -2.126130 0.338437 14 1 0 1.094174 -1.280801 -1.250412 15 1 0 -1.098171 -1.279577 -1.249160 16 1 0 -1.278829 -2.121922 0.340896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381602 0.000000 3 C 2.412508 1.381553 0.000000 4 C 3.224239 2.801622 2.138252 0.000000 5 C 2.802257 2.778855 2.802162 1.381568 0.000000 6 C 2.138430 2.801731 3.223214 2.412392 1.381575 7 H 1.073950 2.128206 3.376524 4.105806 3.408647 8 H 2.106881 1.076474 2.106949 3.335981 3.139862 9 H 3.339406 3.143564 3.340363 2.107272 1.076263 10 H 2.416630 3.252586 3.465204 2.707567 2.120024 11 H 2.571228 3.409375 4.105894 3.376530 2.128265 12 H 1.074250 2.120156 2.708049 3.468282 3.254264 13 H 3.376739 2.128469 1.073934 2.570017 3.408883 14 H 2.707428 2.119838 1.074258 2.417290 3.253477 15 H 3.468101 3.253720 2.416683 1.074265 2.119832 16 H 4.106083 3.408402 2.571237 1.073962 2.128237 6 7 8 9 10 6 C 0.000000 7 H 2.571112 0.000000 8 H 3.336900 2.425950 0.000000 9 H 2.107012 3.726801 3.135031 0.000000 10 H 1.074266 2.977612 4.018637 3.047874 0.000000 11 H 1.073962 2.552122 3.726179 2.426163 1.808390 12 H 2.416798 1.808482 3.048124 4.021480 2.191551 13 H 4.105306 4.247981 2.426610 3.728852 4.441427 14 H 3.465585 3.761180 3.048037 4.021750 3.368230 15 H 2.707673 4.444141 4.018882 3.047824 2.560595 16 H 3.376490 4.954936 3.723798 2.426402 3.761344 11 12 13 14 15 11 H 0.000000 12 H 2.976728 0.000000 13 H 4.955711 3.761764 0.000000 14 H 4.442217 2.560749 1.808512 0.000000 15 H 3.761244 3.373185 2.975868 2.192346 0.000000 16 H 4.247828 4.444517 2.551037 2.978404 1.808441 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): 4.5356069 3.7616537 2.3817085 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 228.8672631236 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= 7.49D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724435. 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) = -231.602801252 A.U. after 11 cycles NFock= 11 Conv=0.74D-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=4700843. 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 9.32D-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= 3.29D-03 1.52D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.72D-05 1.45D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.51D-07 9.96D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.34D-09 6.58D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.58D-12 4.67D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.64D-14 2.67D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-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. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.16952 -11.16896 -11.16863 -11.16834 -11.15178 Alpha occ. eigenvalues -- -11.15087 -1.09246 -1.03902 -0.94475 -0.87842 Alpha occ. eigenvalues -- -0.77591 -0.72503 -0.66476 -0.62733 -0.61200 Alpha occ. eigenvalues -- -0.56333 -0.54061 -0.52308 -0.50430 -0.48523 Alpha occ. eigenvalues -- -0.47664 -0.31381 -0.29188 Alpha virt. eigenvalues -- 0.14536 0.17114 0.26440 0.28738 0.30580 Alpha virt. eigenvalues -- 0.31841 0.34074 0.35699 0.37634 0.38699 Alpha virt. eigenvalues -- 0.38930 0.42541 0.43024 0.48096 0.53533 Alpha virt. eigenvalues -- 0.59321 0.63294 0.84116 0.87180 0.96825 Alpha virt. eigenvalues -- 0.96904 0.98626 1.00511 1.01015 1.07032 Alpha virt. eigenvalues -- 1.08318 1.09481 1.13005 1.16182 1.18673 Alpha virt. eigenvalues -- 1.25668 1.25784 1.31734 1.32586 1.32647 Alpha virt. eigenvalues -- 1.36823 1.37298 1.37342 1.40844 1.41349 Alpha virt. eigenvalues -- 1.43857 1.46639 1.47393 1.61253 1.78622 Alpha virt. eigenvalues -- 1.84849 1.86751 1.97407 2.11127 2.63458 Alpha virt. eigenvalues -- 2.69702 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342802 0.439275 -0.105948 -0.020029 -0.033102 0.081017 2 C 0.439275 5.282209 0.439192 -0.033155 -0.086283 -0.033151 3 C -0.105948 0.439192 5.342813 0.081084 -0.033135 -0.020049 4 C -0.020029 -0.033155 0.081084 5.342837 0.439131 -0.105994 5 C -0.033102 -0.086283 -0.033135 0.439131 5.282508 0.439274 6 C 0.081017 -0.033151 -0.020049 -0.105994 0.439274 5.342720 7 H 0.392451 -0.044206 0.003252 0.000120 0.000416 -0.009525 8 H -0.043474 0.407747 -0.043462 0.000476 -0.000290 0.000478 9 H 0.000468 -0.000305 0.000475 -0.043354 0.407773 -0.043398 10 H -0.016386 -0.000084 0.000335 0.000920 -0.054316 0.395228 11 H -0.009523 0.000421 0.000121 0.003251 -0.044195 0.392431 12 H 0.395172 -0.054274 0.000904 0.000333 -0.000069 -0.016346 13 H 0.003249 -0.044155 0.392439 -0.009567 0.000416 0.000121 14 H 0.000904 -0.054336 0.395190 -0.016333 -0.000068 0.000335 15 H 0.000331 -0.000083 -0.016366 0.395234 -0.054335 0.000908 16 H 0.000121 0.000422 -0.009519 0.392436 -0.044203 0.003251 7 8 9 10 11 12 1 C 0.392451 -0.043474 0.000468 -0.016386 -0.009523 0.395172 2 C -0.044206 0.407747 -0.000305 -0.000084 0.000421 -0.054274 3 C 0.003252 -0.043462 0.000475 0.000335 0.000121 0.000904 4 C 0.000120 0.000476 -0.043354 0.000920 0.003251 0.000333 5 C 0.000416 -0.000290 0.407773 -0.054316 -0.044195 -0.000069 6 C -0.009525 0.000478 -0.043398 0.395228 0.392431 -0.016346 7 H 0.468341 -0.002370 -0.000007 0.000230 -0.000084 -0.023492 8 H -0.002370 0.469803 0.000041 -0.000006 -0.000007 0.002373 9 H -0.000007 0.000041 0.469481 0.002370 -0.002364 -0.000006 10 H 0.000230 -0.000006 0.002370 0.477481 -0.023501 -0.001591 11 H -0.000084 -0.000007 -0.002364 -0.023501 0.468402 0.000228 12 H -0.023492 0.002373 -0.000006 -0.001591 0.000228 0.477438 13 H -0.000059 -0.002365 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002375 -0.000006 -0.000070 -0.000004 0.001748 15 H -0.000004 -0.000006 0.002369 0.001743 -0.000029 -0.000070 16 H -0.000001 -0.000007 -0.002365 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003249 0.000904 0.000331 0.000121 2 C -0.044155 -0.054336 -0.000083 0.000422 3 C 0.392439 0.395190 -0.016366 -0.009519 4 C -0.009567 -0.016333 0.395234 0.392436 5 C 0.000416 -0.000068 -0.054335 -0.044203 6 C 0.000121 0.000335 0.000908 0.003251 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002365 0.002375 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002369 -0.002365 10 H -0.000004 -0.000070 0.001743 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001748 -0.000070 -0.000004 13 H 0.468263 -0.023483 0.000227 -0.000085 14 H -0.023483 0.477493 -0.001589 0.000230 15 H 0.000227 -0.001589 0.477415 -0.023495 16 H -0.000085 0.000230 -0.023495 0.468413 Mulliken charges: 1 1 C -0.427329 2 C -0.219234 3 C -0.427326 4 C -0.427391 5 C -0.219521 6 C -0.427300 7 H 0.214967 8 H 0.208694 9 H 0.208836 10 H 0.217680 11 H 0.214913 12 H 0.217686 13 H 0.215039 14 H 0.217644 15 H 0.217750 16 H 0.214893 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005324 2 C -0.010540 3 C 0.005357 4 C 0.005251 5 C -0.010685 6 C 0.005293 APT charges: 1 1 C -0.986277 2 C -0.349645 3 C -0.985993 4 C -0.986592 5 C -0.351114 6 C -0.986340 7 H 0.528907 8 H 0.443136 9 H 0.444672 10 H 0.410536 11 H 0.529007 12 H 0.410663 13 H 0.528981 14 H 0.410358 15 H 0.410869 16 H 0.528832 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.046707 2 C 0.093491 3 C -0.046653 4 C -0.046891 5 C 0.093558 6 C -0.046798 Electronic spatial extent (au): = 587.5560 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0025 Y= -0.0001 Z= -0.1588 Tot= 0.1588 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8215 YY= -35.7183 ZZ= -36.1438 XY= 0.0134 XZ= -0.0089 YZ= -0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9270 YY= 3.1762 ZZ= 2.7507 XY= 0.0134 XZ= -0.0089 YZ= -0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0340 YYY= -0.0031 ZZZ= -1.4126 XYY= 0.0004 XXY= 0.0026 XXZ= 2.2488 XZZ= -0.0068 YZZ= 0.0015 YYZ= 1.4179 XYZ= -0.0036 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -434.8219 YYYY= -307.7103 ZZZZ= -89.1571 XXXY= 0.0934 XXXZ= -0.0714 YYYX= 0.0214 YYYZ= -0.0055 ZZZX= -0.0174 ZZZY= -0.0008 XXYY= -116.4125 XXZZ= -75.9367 YYZZ= -68.2373 XXYZ= 0.0056 YYXZ= -0.0024 ZZXY= 0.0134 N-N= 2.288672631236D+02 E-N=-9.960808202394D+02 KE= 2.312140096236D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 59.526 0.031 74.111 -0.014 -0.003 47.600 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 0.000143311 -0.000060776 0.000103502 2 6 0.000001908 0.000040326 -0.000070526 3 6 0.000080650 0.000011136 0.000067326 4 6 -0.000146239 0.000008360 0.000046400 5 6 -0.000207613 0.000083353 -0.000275759 6 6 -0.000195037 -0.000006333 0.000092528 7 1 -0.000022537 0.000001883 0.000006110 8 1 0.000023015 -0.000009701 -0.000091331 9 1 0.000155358 -0.000023063 0.000078539 10 1 0.000035143 -0.000020248 0.000002543 11 1 0.000020964 -0.000006545 0.000017156 12 1 0.000011391 -0.000013937 -0.000000369 13 1 0.000024487 0.000016320 0.000024887 14 1 -0.000004633 -0.000019174 -0.000005691 15 1 0.000079433 -0.000008367 -0.000001474 16 1 0.000000400 0.000006766 0.000006159 ------------------------------------------------------------------- Cartesian Forces: Max 0.000275759 RMS 0.000079127 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 0.2906 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 1.092266 1.201697 -0.184249 2 6 0 1.389233 0.004329 0.406178 3 6 0 1.046438 -1.210748 -0.188955 4 6 0 -1.049893 -1.208045 -0.187834 5 6 0 -1.389618 0.008744 0.405600 6 6 0 -1.088074 1.204399 -0.185908 7 1 0 1.279783 2.122484 0.334974 8 1 0 1.564963 -0.000190 1.468209 9 1 0 -1.570098 0.006123 1.466626 10 1 0 -1.078333 1.277683 -1.257430 11 1 0 -1.274275 2.126547 0.331393 12 1 0 1.084600 1.276656 -1.255658 13 1 0 1.271285 -2.125489 0.328364 14 1 0 1.108346 -1.284131 -1.260267 15 1 0 -1.112612 -1.282878 -1.259016 16 1 0 -1.277839 -2.121276 0.330852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367657 0.000000 3 C 2.412884 1.395744 0.000000 4 C 3.224239 2.787838 2.096333 0.000000 5 C 2.816169 2.778855 2.788373 1.395762 0.000000 6 C 2.180343 2.815633 3.223210 2.412747 1.367626 7 H 1.073595 2.122177 3.382216 4.097945 3.405671 8 H 2.097282 1.076481 2.116722 3.322479 3.139867 9 H 3.353054 3.143596 3.326858 2.117086 1.076269 10 H 2.422601 3.236960 3.442176 2.706232 2.114894 11 H 2.592634 3.406418 4.098049 3.382226 2.122240 12 H 1.074056 2.115022 2.706748 3.445294 3.238693 13 H 3.371200 2.134500 1.074676 2.548732 3.411939 14 H 2.708766 2.125103 1.075605 2.411203 3.269016 15 H 3.491378 3.269404 2.410753 1.075623 2.125080 16 H 4.113986 3.411326 2.549809 1.074702 2.134260 6 7 8 9 10 6 C 0.000000 7 H 2.592480 0.000000 8 H 3.350484 2.423075 0.000000 9 H 2.097398 3.725781 3.135068 0.000000 10 H 1.074070 2.968191 4.006131 3.046174 0.000000 11 H 1.073605 2.554064 3.725135 2.423316 1.811995 12 H 2.422829 1.812081 3.046397 4.009053 2.162934 13 H 4.113297 4.247988 2.429484 3.729996 4.429112 14 H 3.488738 3.765530 3.049850 4.034199 3.368155 15 H 2.709005 4.456552 4.031433 3.049580 2.560791 16 H 3.370930 4.954892 3.724797 2.429244 3.757042 11 12 13 14 15 11 H 0.000000 12 H 2.967379 0.000000 13 H 4.955775 3.757468 0.000000 14 H 4.454547 2.560901 1.805043 0.000000 15 H 3.765596 3.373272 2.985421 2.220959 0.000000 16 H 4.247825 4.432164 2.549129 2.987700 1.804963 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): 4.5355441 3.7610542 2.3814361 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 228.8643130273 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= 7.49D-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\boat guess\Boat_TS_QST2_Altered_Geometry_IRC.chk" B after Tr= -0.000085 -0.000091 -0.015732 Rot= 1.000000 0.000011 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=4724407. 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) = -231.603914633 A.U. after 11 cycles NFock= 11 Conv=0.45D-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=4700805. 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= 4.63D-02 8.82D-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= 3.31D-03 1.54D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.69D-05 1.45D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.51D-07 9.33D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.35D-09 6.37D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.59D-12 4.42D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.56D-14 2.26D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-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 0.012097310 -0.001230812 0.000365751 2 6 -0.000092580 0.003604613 0.000500074 3 6 -0.012628464 -0.002254666 -0.001485698 4 6 0.012555621 -0.002291444 -0.001519883 5 6 -0.000105851 0.003644624 0.000287866 6 6 -0.012146170 -0.001143816 0.000337534 7 1 0.000093464 -0.000066424 0.000043665 8 1 0.000125124 0.000129431 -0.000103570 9 1 0.000050576 0.000114507 0.000064743 10 1 0.000679812 -0.000207309 0.000499726 11 1 -0.000097024 -0.000074068 0.000054601 12 1 -0.000631245 -0.000199767 0.000493547 13 1 -0.000020402 0.000149345 -0.000098166 14 1 0.000675477 -0.000162505 0.000332810 15 1 -0.000608775 -0.000149997 0.000341380 16 1 0.000053127 0.000138288 -0.000114379 ------------------------------------------------------------------- Cartesian Forces: Max 0.012628464 RMS 0.003703183 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 = 0.000005181 at pt 1 Maximum DWI gradient std dev = 0.028443220 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 = 0.29051 NET REACTION COORDINATE UP TO THIS POINT = 0.29051 # 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 1.112712 1.199261 -0.182958 2 6 0 1.388971 0.010505 0.406658 3 6 0 1.024762 -1.214313 -0.190776 4 6 0 -1.028290 -1.211645 -0.189799 5 6 0 -1.389492 0.014938 0.405978 6 6 0 -1.108624 1.202091 -0.184679 7 1 0 1.282500 2.122977 0.336411 8 1 0 1.567495 0.002349 1.468001 9 1 0 -1.570088 0.008545 1.466974 10 1 0 -1.065042 1.274629 -1.254726 11 1 0 -1.276777 2.127061 0.332992 12 1 0 1.071384 1.273505 -1.252974 13 1 0 1.270597 -2.124423 0.326834 14 1 0 1.121855 -1.287834 -1.260393 15 1 0 -1.125772 -1.286422 -1.259275 16 1 0 -1.276616 -2.120355 0.329080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355399 0.000000 3 C 2.415189 1.410587 0.000000 4 C 3.224346 2.773547 2.053054 0.000000 5 C 2.830281 2.778467 2.774130 1.410646 0.000000 6 C 2.221339 2.829760 3.223412 2.415078 1.355395 7 H 1.073230 2.116319 3.388490 4.091009 3.404146 8 H 2.089280 1.076284 2.127526 3.310616 3.141946 9 H 3.367120 3.143296 3.313121 2.127747 1.076276 10 H 2.428369 3.221860 3.419664 2.704991 2.109508 11 H 2.614703 3.404622 4.090990 3.388513 2.116388 12 H 1.073384 2.109599 2.705490 3.422710 3.223666 13 H 3.366258 2.139697 1.075479 2.526847 3.414558 14 H 2.710460 2.129811 1.076528 2.403144 3.283424 15 H 3.513956 3.283487 2.402434 1.076510 2.129825 16 H 4.122005 3.413494 2.527351 1.075479 2.139657 6 7 8 9 10 6 C 0.000000 7 H 2.614774 0.000000 8 H 3.366355 2.420492 0.000000 9 H 2.089369 3.726426 3.137589 0.000000 10 H 1.073387 2.960129 3.995270 3.043960 0.000000 11 H 1.073233 2.559282 3.727268 2.420756 1.814475 12 H 2.428742 1.814474 3.043956 3.996951 2.136426 13 H 4.121655 4.247427 2.431783 3.730813 4.417023 14 H 3.511684 3.769512 3.050787 4.045453 3.368792 15 H 2.710672 4.468779 4.043841 3.050704 2.561774 16 H 3.366128 4.955300 3.727194 2.431696 3.752216 11 12 13 14 15 11 H 0.000000 12 H 2.959342 0.000000 13 H 4.956236 3.752518 0.000000 14 H 4.466970 2.561847 1.800360 0.000000 15 H 3.769613 3.373538 2.993422 2.247628 0.000000 16 H 4.247419 4.419761 2.547217 2.995359 1.800298 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): 4.5324925 3.7607349 2.3804667 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 228.8438417699 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= 7.48D-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\boat guess\Boat_TS_QST2_Altered_Geometry_IRC.chk" B after Tr= 0.000076 -0.000112 0.000099 Rot= 1.000000 0.000015 -0.000013 -0.000002 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=4724437. 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) = -231.607034171 A.U. after 11 cycles NFock= 11 Conv=0.45D-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=4700847. 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 8.06D-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= 3.21D-03 1.51D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.50D-05 1.34D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.36D-07 8.14D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.30D-09 6.28D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.18D-12 4.35D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.38D-14 2.06D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 295 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.021565235 -0.001809390 0.000634380 2 6 -0.000387100 0.005735804 0.000981449 3 6 -0.023625868 -0.003750006 -0.002339602 4 6 0.023604362 -0.003801314 -0.002412743 5 6 0.000418311 0.005728297 0.000952081 6 6 -0.021603506 -0.001726146 0.000592607 7 1 0.000403609 -0.000018856 0.000065939 8 1 0.000239526 0.000223645 -0.000009056 9 1 -0.000205286 0.000222940 -0.000004318 10 1 0.001063548 -0.000292129 0.000581235 11 1 -0.000392712 -0.000020272 0.000070014 12 1 -0.001078962 -0.000294845 0.000576879 13 1 -0.000213266 0.000184480 -0.000190197 14 1 0.001108542 -0.000280956 0.000352584 15 1 -0.001120687 -0.000277780 0.000340902 16 1 0.000224254 0.000176528 -0.000192154 ------------------------------------------------------------------- Cartesian Forces: Max 0.023625868 RMS 0.006721577 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 = 0.000014112 at pt 27 Maximum DWI gradient std dev = 0.018383771 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 = 0.29043 NET REACTION COORDINATE UP TO THIS POINT = 0.58095 # 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 1.132791 1.197523 -0.182117 2 6 0 1.388465 0.015796 0.407533 3 6 0 1.002317 -1.217680 -0.192680 4 6 0 -1.005865 -1.215069 -0.191764 5 6 0 -1.388952 0.020222 0.406830 6 6 0 -1.128733 1.200424 -0.183873 7 1 0 1.288187 2.123521 0.337195 8 1 0 1.570442 0.004478 1.468126 9 1 0 -1.572773 0.010657 1.467116 10 1 0 -1.053540 1.271804 -1.251660 11 1 0 -1.282365 2.127617 0.333827 12 1 0 1.059735 1.270658 -1.249937 13 1 0 1.267571 -2.123284 0.325086 14 1 0 1.133725 -1.291061 -1.259647 15 1 0 -1.137771 -1.289613 -1.258585 16 1 0 -1.273485 -2.119246 0.327290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345189 0.000000 3 C 2.418747 1.425071 0.000000 4 C 3.224057 2.758079 2.008184 0.000000 5 C 2.844659 2.777421 2.758619 1.425137 0.000000 6 C 2.261527 2.844185 3.223147 2.418629 1.345184 7 H 1.072990 2.111281 3.395013 4.085176 3.405260 8 H 2.082834 1.076152 2.138857 3.298467 3.143980 9 H 3.383593 3.145103 3.300730 2.139082 1.076146 10 H 2.435054 3.208405 3.397869 2.703736 2.104649 11 H 2.638987 3.405664 4.085094 3.395033 2.111352 12 H 1.072811 2.104743 2.704240 3.400775 3.210068 13 H 3.362020 2.144080 1.076364 2.502099 3.414442 14 H 2.711848 2.133602 1.077531 2.392487 3.295529 15 H 3.535545 3.295741 2.391925 1.077526 2.133627 16 H 4.129240 3.413330 2.502492 1.076371 2.144058 6 7 8 9 10 6 C 0.000000 7 H 2.639153 0.000000 8 H 3.383036 2.418474 0.000000 9 H 2.082902 3.731757 3.143221 0.000000 10 H 1.072809 2.955262 3.986055 3.041684 0.000000 11 H 1.072989 2.570558 3.732675 2.418719 1.816191 12 H 2.435327 1.816192 3.041693 3.987490 2.113276 13 H 4.128964 4.246873 2.434264 3.731687 4.404578 14 H 3.533200 3.772683 3.051211 4.056457 3.369342 15 H 2.712078 4.481213 4.055125 3.051127 2.562811 16 H 3.361911 4.956142 3.728221 2.434187 3.747089 11 12 13 14 15 11 H 0.000000 12 H 2.954339 0.000000 13 H 4.957057 3.747364 0.000000 14 H 4.479287 2.562805 1.794963 0.000000 15 H 3.772817 3.374032 2.998114 2.271497 0.000000 16 H 4.246878 4.407154 2.541060 2.999820 1.794912 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): 4.5280695 3.7609102 2.3794300 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 228.8218946544 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= 7.48D-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\boat guess\Boat_TS_QST2_Altered_Geometry_IRC.chk" B after Tr= 0.000004 -0.000091 0.000120 Rot= 1.000000 0.000019 -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=4724381. 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) = -231.611656967 A.U. after 11 cycles NFock= 11 Conv=0.36D-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=4700771. 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 7.19D-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= 3.04D-03 1.46D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.23D-05 1.17D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.14D-07 8.80D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.21D-09 5.95D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.52D-12 3.63D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.05D-14 1.96D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 295 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.027783630 -0.001600757 0.000507881 2 6 -0.000903705 0.006307688 0.001563248 3 6 -0.031661782 -0.004489318 -0.002875386 4 6 0.031634197 -0.004572258 -0.002954502 5 6 0.000947931 0.006297960 0.001533782 6 6 -0.027813996 -0.001504602 0.000465443 7 1 0.000894213 0.000031374 0.000035619 8 1 0.000407493 0.000219446 0.000003700 9 1 -0.000385507 0.000216624 0.000004422 10 1 0.001176314 -0.000328446 0.000638809 11 1 -0.000886025 0.000032748 0.000039856 12 1 -0.001190339 -0.000331455 0.000638321 13 1 -0.000530413 0.000212752 -0.000218964 14 1 0.001197561 -0.000352376 0.000420791 15 1 -0.001212342 -0.000348370 0.000418801 16 1 0.000542771 0.000208990 -0.000221822 ------------------------------------------------------------------- Cartesian Forces: Max 0.031661782 RMS 0.008789383 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 = 0.000014329 at pt 28 Maximum DWI gradient std dev = 0.011092273 at pt 24 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 = 0.29044 NET REACTION COORDINATE UP TO THIS POINT = 0.87138 # 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 1.152634 1.196453 -0.181652 2 6 0 1.387663 0.020082 0.408654 3 6 0 0.979327 -1.220721 -0.194521 4 6 0 -0.982894 -1.218172 -0.193656 5 6 0 -1.388119 0.024499 0.407931 6 6 0 -1.148594 1.199421 -0.183438 7 1 0 1.297474 2.124163 0.337369 8 1 0 1.574261 0.005892 1.468267 9 1 0 -1.576446 0.012047 1.467254 10 1 0 -1.044185 1.269417 -1.248381 11 1 0 -1.291589 2.128279 0.334034 12 1 0 1.050274 1.268251 -1.246675 13 1 0 1.262022 -2.121993 0.323528 14 1 0 1.143121 -1.294079 -1.258036 15 1 0 -1.147287 -1.292607 -1.257000 16 1 0 -1.267844 -2.117981 0.325710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336992 0.000000 3 C 2.423413 1.438801 0.000000 4 C 3.223513 2.741457 1.962223 0.000000 5 C 2.859459 2.775785 2.741956 1.438870 0.000000 6 C 2.301230 2.859023 3.222617 2.423287 1.336986 7 H 1.072850 2.107219 3.401818 4.080841 3.409688 8 H 2.077845 1.076011 2.150207 3.286238 3.146483 9 H 3.401409 3.147481 3.288341 2.150434 1.076005 10 H 2.443204 3.196949 3.377278 2.702647 2.100352 11 H 2.666169 3.410052 4.080715 3.401836 2.107289 12 H 1.072337 2.100445 2.703154 3.380078 3.198500 13 H 3.358460 2.147444 1.077303 2.474676 3.411422 14 H 2.713198 2.136510 1.078552 2.378782 3.304735 15 H 3.555478 3.305076 2.378343 1.078549 2.136531 16 H 4.135408 3.410265 2.474973 1.077308 2.147429 6 7 8 9 10 6 C 0.000000 7 H 2.666390 0.000000 8 H 3.400968 2.417150 0.000000 9 H 2.077908 3.741268 3.150713 0.000000 10 H 1.072335 2.954413 3.979062 3.039565 0.000000 11 H 1.072848 2.589068 3.742207 2.417389 1.817385 12 H 2.443406 1.817385 3.039576 3.980341 2.094461 13 H 4.135200 4.246326 2.436352 3.730836 4.392169 14 H 3.553064 3.775383 3.050989 4.065614 3.369853 15 H 2.713437 4.493682 4.064481 3.050879 2.564112 16 H 3.358364 4.957496 3.727443 2.436264 3.741958 11 12 13 14 15 11 H 0.000000 12 H 2.953407 0.000000 13 H 4.958412 3.742209 0.000000 14 H 4.491663 2.564037 1.789112 0.000000 15 H 3.775536 3.374519 2.998453 2.290408 0.000000 16 H 4.246335 4.394614 2.529870 2.999969 1.789063 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): 4.5227296 3.7611626 2.3782023 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 228.8017213317 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= 7.48D-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\boat guess\Boat_TS_QST2_Altered_Geometry_IRC.chk" B after Tr= 0.000002 -0.000084 0.000148 Rot= 1.000000 0.000024 -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=4724364. 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) = -231.617219647 A.U. after 11 cycles NFock= 11 Conv=0.35D-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=4700746. 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 6.92D-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= 2.87D-03 1.42D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.92D-05 9.75D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.91D-07 8.59D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.12D-09 5.27D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.01D-12 3.77D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.83D-14 1.89D-08. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 295 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.031069414 -0.000952322 0.000134241 2 6 -0.001536249 0.005649196 0.002043696 3 6 -0.036474473 -0.004465401 -0.003022587 4 6 0.036445984 -0.004566040 -0.003097704 5 6 0.001580909 0.005636082 0.002013398 6 6 -0.031091604 -0.000848223 0.000089105 7 1 0.001524249 0.000072457 -0.000032252 8 1 0.000565644 0.000134959 0.000006661 9 1 -0.000550394 0.000132003 0.000005748 10 1 0.001032447 -0.000291206 0.000654746 11 1 -0.001516828 0.000075676 -0.000028803 12 1 -0.001045551 -0.000294427 0.000653915 13 1 -0.000949728 0.000233100 -0.000207849 14 1 0.000997588 -0.000373435 0.000499396 15 1 -0.001011739 -0.000370978 0.000498144 16 1 0.000960331 0.000228557 -0.000209856 ------------------------------------------------------------------- Cartesian Forces: Max 0.036474473 RMS 0.009939325 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 = 0.000011957 at pt 33 Maximum DWI gradient std dev = 0.007738973 at pt 24 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 = 0.29043 NET REACTION COORDINATE UP TO THIS POINT = 1.16181 # 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 1.172272 1.195948 -0.181520 2 6 0 1.386519 0.023356 0.409942 3 6 0 0.956030 -1.223320 -0.196231 4 6 0 -0.959614 -1.220838 -0.195409 5 6 0 -1.386948 0.027765 0.409200 6 6 0 -1.168245 1.198982 -0.183335 7 1 0 1.310924 2.124869 0.336908 8 1 0 1.578842 0.006398 1.468359 9 1 0 -1.580930 0.012532 1.467335 10 1 0 -1.037261 1.267658 -1.245051 11 1 0 -1.304987 2.129017 0.333595 12 1 0 1.043260 1.266469 -1.243358 13 1 0 1.253693 -2.120607 0.322256 14 1 0 1.149611 -1.296869 -1.255710 15 1 0 -1.153878 -1.295388 -1.254691 16 1 0 -1.259442 -2.116627 0.324424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.330677 0.000000 3 C 2.428958 1.451541 0.000000 4 C 3.222729 2.723749 1.915645 0.000000 5 C 2.874580 2.773471 2.724208 1.451612 0.000000 6 C 2.340520 2.874176 3.221841 2.428827 1.330669 7 H 1.072794 2.104140 3.408895 4.078291 3.417834 8 H 2.074230 1.075882 2.161241 3.273834 3.149315 9 H 3.420426 3.150230 3.275812 2.161470 1.075876 10 H 2.453218 3.187789 3.358304 2.701923 2.096704 11 H 2.696808 3.418163 4.078122 3.408909 2.104209 12 H 1.071969 2.096797 2.702432 3.361011 3.189240 13 H 3.355586 2.149863 1.078219 2.444645 3.405297 14 H 2.714505 2.138579 1.079527 2.361959 3.310698 15 H 3.573434 3.311149 2.361619 1.079525 2.138595 16 H 4.140334 3.404108 2.444871 1.078222 2.149851 6 7 8 9 10 6 C 0.000000 7 H 2.697072 0.000000 8 H 3.420064 2.416585 0.000000 9 H 2.074291 3.755350 3.159777 0.000000 10 H 1.071968 2.958273 3.974590 3.037755 0.000000 11 H 1.072791 2.615916 3.756284 2.416821 1.818170 12 H 2.453356 1.818168 3.037769 3.975750 2.080522 13 H 4.140178 4.245887 2.437914 3.727810 4.380098 14 H 3.570955 3.777665 3.050131 4.072513 3.370360 15 H 2.714755 4.506284 4.071536 3.049992 2.565716 16 H 3.355503 4.959559 3.724470 2.437810 3.737112 11 12 13 14 15 11 H 0.000000 12 H 2.957200 0.000000 13 H 4.960471 3.737341 0.000000 14 H 4.504181 2.565574 1.783075 0.000000 15 H 3.777835 3.375005 2.994019 2.303490 0.000000 16 H 4.245899 4.382433 2.513139 2.995391 1.783026 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): 4.5170314 3.7612055 2.3768076 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 228.7883742664 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= 7.48D-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\boat guess\Boat_TS_QST2_Altered_Geometry_IRC.chk" B after Tr= 0.000001 -0.000079 0.000163 Rot= 1.000000 0.000028 -0.000001 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=4724378. 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) = -231.623246656 A.U. after 11 cycles NFock= 11 Conv=0.30D-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=4700765. 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 6.64D-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= 2.70D-03 1.41D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.80D-05 7.90D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.71D-07 8.04D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.02D-09 4.74D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.52D-12 3.65D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.58D-14 1.74D-08. InvSVY: IOpt=1 It= 1 EMax= 5.27D-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 0.032208277 -0.000285662 -0.000276423 2 6 -0.002203879 0.004389813 0.002299602 3 6 -0.038382419 -0.003863561 -0.002849376 4 6 0.038354802 -0.003973520 -0.002917960 5 6 0.002243730 0.004373849 0.002268644 6 6 -0.032223456 -0.000178978 -0.000321560 7 1 0.002195427 0.000092065 -0.000114658 8 1 0.000684203 0.000001575 -0.000004214 9 1 -0.000673006 -0.000001308 -0.000006056 10 1 0.000740157 -0.000198973 0.000629036 11 1 -0.002188544 0.000097210 -0.000112217 12 1 -0.000751882 -0.000202945 0.000628721 13 1 -0.001369359 0.000238310 -0.000167478 14 1 0.000631044 -0.000360687 0.000556792 15 1 -0.000643218 -0.000360221 0.000555935 16 1 0.001378125 0.000233032 -0.000168789 ------------------------------------------------------------------- Cartesian Forces: Max 0.038382419 RMS 0.010352725 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000009527 at pt 45 Maximum DWI gradient std dev = 0.005990990 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 = 0.29042 NET REACTION COORDINATE UP TO THIS POINT = 1.45223 # 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 1.191794 1.195845 -0.181658 2 6 0 1.385003 0.025707 0.411306 3 6 0 0.932732 -1.225396 -0.197756 4 6 0 -0.936332 -1.222981 -0.196973 5 6 0 -1.385410 0.030105 0.410546 6 6 0 -1.187774 1.198944 -0.183501 7 1 0 1.328893 2.125530 0.335838 8 1 0 1.584039 0.005878 1.468324 9 1 0 -1.586057 0.011992 1.467282 10 1 0 -1.032851 1.266684 -1.241788 11 1 0 -1.322908 2.129722 0.332540 12 1 0 1.038773 1.265465 -1.240100 13 1 0 1.242721 -2.119165 0.321331 14 1 0 1.153090 -1.299426 -1.252858 15 1 0 -1.157440 -1.297950 -1.251851 16 1 0 -1.248413 -2.115222 0.323491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.325957 0.000000 3 C 2.435114 1.463136 0.000000 4 C 3.221781 2.705147 1.869065 0.000000 5 C 2.889920 2.770417 2.705568 1.463207 0.000000 6 C 2.379571 2.889544 3.220897 2.434980 1.325947 7 H 1.072806 2.101928 3.416192 4.077702 3.429844 8 H 2.071791 1.075776 2.171649 3.261223 3.152319 9 H 3.440490 3.153169 3.263093 2.171876 1.075769 10 H 2.465348 3.181001 3.341254 2.701737 2.093712 11 H 2.731346 3.430141 4.077492 3.416203 2.101995 12 H 1.071710 2.093805 2.702242 3.343878 3.182360 13 H 3.353339 2.151468 1.079059 2.412479 3.396232 14 H 2.715759 2.139908 1.080406 2.342311 3.313390 15 H 3.589321 3.313937 2.342049 1.080405 2.139921 16 H 4.144026 3.395021 2.412650 1.079061 2.151459 6 7 8 9 10 6 C 0.000000 7 H 2.731646 0.000000 8 H 3.440186 2.416722 0.000000 9 H 2.071852 3.774141 3.170102 0.000000 10 H 1.071709 2.967214 3.972713 3.036338 0.000000 11 H 1.072803 2.651807 3.775058 2.416954 1.818646 12 H 2.465429 1.818643 3.036352 3.973770 2.071626 13 H 4.143912 4.245594 2.438831 3.722501 4.368700 14 H 3.586785 3.779575 3.048666 4.076998 3.370962 15 H 2.716021 4.519161 4.076153 3.048499 2.567677 16 H 3.353269 4.962523 3.719206 2.438709 3.732807 11 12 13 14 15 11 H 0.000000 12 H 2.966088 0.000000 13 H 4.963427 3.733012 0.000000 14 H 4.516980 2.567469 1.777098 0.000000 15 H 3.779762 3.375587 2.984973 2.310531 0.000000 16 H 4.245607 4.370936 2.491137 2.986238 1.777051 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): 4.5116370 3.7605337 2.3751986 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 228.7865163744 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= 7.49D-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\boat guess\Boat_TS_QST2_Altered_Geometry_IRC.chk" B after Tr= 0.000000 -0.000080 0.000166 Rot= 1.000000 0.000028 -0.000001 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=4724366. 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) = -231.629381575 A.U. after 11 cycles NFock= 11 Conv=0.24D-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=4700758. 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 6.34D-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= 2.55D-03 1.37D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.79D-05 8.44D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.55D-07 7.44D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.24D-10 4.57D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.19D-12 3.43D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.37D-14 1.66D-08. InvSVY: IOpt=1 It= 1 EMax= 2.50D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.031952386 0.000166369 -0.000605482 2 6 -0.002813370 0.003019581 0.002316591 3 6 -0.037862272 -0.002929936 -0.002463097 4 6 0.037837012 -0.003042040 -0.002523385 5 6 0.002846668 0.003001346 0.002285074 6 6 -0.031962317 0.000272086 -0.000649072 7 1 0.002820174 0.000077439 -0.000192410 8 1 0.000753251 -0.000147575 -0.000028432 9 1 -0.000744682 -0.000150250 -0.000030787 10 1 0.000394908 -0.000076083 0.000577155 11 1 -0.002813828 0.000084458 -0.000190889 12 1 -0.000405091 -0.000081006 0.000577531 13 1 -0.001691996 0.000234534 -0.000112940 14 1 0.000226791 -0.000328046 0.000577165 15 1 -0.000236540 -0.000329641 0.000576561 16 1 0.001698906 0.000228765 -0.000113582 ------------------------------------------------------------------- Cartesian Forces: Max 0.037862272 RMS 0.010215008 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= -0.0018385103 Current lowest Hessian eigenvalue = 0.0005921972 Pt 6 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007352 at pt 33 Maximum DWI gradient std dev = 0.004786520 at pt 47 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 = 0.29043 NET REACTION COORDINATE UP TO THIS POINT = 1.74266 # 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 1.211366 1.195970 -0.182003 2 6 0 1.383112 0.027266 0.412667 3 6 0 0.909792 -1.226897 -0.199060 4 6 0 -0.913407 -1.224551 -0.198311 5 6 0 -1.383500 0.031653 0.411887 6 6 0 -1.207352 1.199133 -0.183873 7 1 0 1.351612 2.125960 0.334227 8 1 0 1.589718 0.004286 1.468084 9 1 0 -1.591679 0.010381 1.467023 10 1 0 -1.030921 1.266608 -1.238647 11 1 0 -1.345582 2.130209 0.330936 12 1 0 1.036774 1.265352 -1.236960 13 1 0 1.229596 -2.117655 0.320778 14 1 0 1.153779 -1.301745 -1.249668 15 1 0 -1.158194 -1.300288 -1.248668 16 1 0 -1.235243 -2.113753 0.322934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.322496 0.000000 3 C 2.441623 1.473489 0.000000 4 C 3.220846 2.685952 1.823201 0.000000 5 C 2.905455 2.766615 2.686334 1.473559 0.000000 6 C 2.418721 2.905105 3.219962 2.441487 1.322486 7 H 1.072867 2.100395 3.423631 4.079195 3.445720 8 H 2.070277 1.075695 2.181165 3.248469 3.155365 9 H 3.461499 3.156158 3.250239 2.181388 1.075688 10 H 2.479786 3.176533 3.326361 2.702218 2.091337 11 H 2.770179 3.445985 4.078942 3.423638 2.100459 12 H 1.071555 2.091429 2.702714 3.328905 3.177803 13 H 3.351601 2.152370 1.079794 2.378980 3.384685 14 H 2.716947 2.140612 1.081160 2.320466 3.313079 15 H 3.603317 3.313709 2.320265 1.081160 2.140624 16 H 4.146700 3.383459 2.379111 1.079795 2.152361 6 7 8 9 10 6 C 0.000000 7 H 2.770510 0.000000 8 H 3.461246 2.417401 0.000000 9 H 2.070337 3.797613 3.181404 0.000000 10 H 1.071555 2.981422 3.973361 3.035327 0.000000 11 H 1.072864 2.697199 3.798505 2.417628 1.818903 12 H 2.479814 1.818900 3.035341 3.974323 2.067696 13 H 4.146622 4.245390 2.438982 3.715106 4.358323 14 H 3.600729 3.781140 3.046627 4.079170 3.371865 15 H 2.717225 4.532533 4.078441 3.046431 2.570069 16 H 3.351545 4.966600 3.711854 2.438839 3.729226 11 12 13 14 15 11 H 0.000000 12 H 2.980251 0.000000 13 H 4.967493 3.729404 0.000000 14 H 4.530278 2.569793 1.771371 0.000000 15 H 3.781346 3.376467 2.972001 2.311973 0.000000 16 H 4.245404 4.360468 2.464843 2.973190 1.771327 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): 4.5071861 3.7583599 2.3732089 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 228.7973479136 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= 7.49D-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\boat guess\Boat_TS_QST2_Altered_Geometry_IRC.chk" B after Tr= 0.000000 -0.000084 0.000160 Rot= 1.000000 0.000025 -0.000001 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=4724421. 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) = -231.635362900 A.U. after 11 cycles NFock= 11 Conv=0.20D-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=4700828. 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= 4.55D-02 6.03D-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= 2.41D-03 1.34D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.79D-05 8.89D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.56D-07 6.84D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.31D-10 4.08D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.92D-12 2.92D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.23D-14 1.64D-08. 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 0.030855860 0.000344310 -0.000817468 2 6 -0.003271502 0.001808583 0.002144234 3 6 -0.035354345 -0.001876329 -0.001967886 4 6 0.035332416 -0.001984613 -0.002018657 5 6 0.003298114 0.001788869 0.002112230 6 6 -0.030862323 0.000446887 -0.000858640 7 1 0.003337321 0.000023208 -0.000253444 8 1 0.000774769 -0.000285689 -0.000061101 9 1 -0.000767980 -0.000288042 -0.000063694 10 1 0.000058219 0.000055806 0.000513793 11 1 -0.003331596 0.000031863 -0.000252626 12 1 -0.000066839 0.000049955 0.000514854 13 1 -0.001853282 0.000230364 -0.000056520 14 1 -0.000118837 -0.000283126 0.000560909 15 1 0.000111457 -0.000286565 0.000560488 16 1 0.001858547 0.000224521 -0.000056472 ------------------------------------------------------------------- Cartesian Forces: Max 0.035354345 RMS 0.009670839 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 = 0.000005790 at pt 33 Maximum DWI gradient std dev = 0.003974148 at pt 47 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 = 0.29043 NET REACTION COORDINATE UP TO THIS POINT = 2.03309 # 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 1.231249 1.196161 -0.182504 2 6 0 1.380873 0.028176 0.413966 3 6 0 0.887632 -1.227802 -0.200123 4 6 0 -0.891260 -1.225525 -0.199404 5 6 0 -1.381245 0.032549 0.413165 6 6 0 -1.227238 1.199391 -0.184400 7 1 0 1.379292 2.125918 0.332161 8 1 0 1.595770 0.001632 1.467582 9 1 0 -1.597683 0.007711 1.466499 10 1 0 -1.031412 1.267519 -1.235642 11 1 0 -1.373219 2.130239 0.328874 12 1 0 1.037203 1.266215 -1.233948 13 1 0 1.215071 -2.116019 0.320596 14 1 0 1.152154 -1.303803 -1.246303 15 1 0 -1.156621 -1.302380 -1.245310 16 1 0 -1.220681 -2.112161 0.322755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.319982 0.000000 3 C 2.448260 1.482522 0.000000 4 C 3.220231 2.666566 1.778893 0.000000 5 C 2.921291 2.762121 2.666910 1.482591 0.000000 6 C 2.458490 2.920964 3.219346 2.448127 1.319971 7 H 1.072961 2.099337 3.431106 4.082907 3.465447 8 H 2.069434 1.075635 2.189568 3.235749 3.158381 9 H 3.483458 3.159120 3.237424 2.189780 1.075628 10 H 2.496763 3.174318 3.313857 2.703460 2.089521 11 H 2.813763 3.465679 4.082612 3.431109 2.099398 12 H 1.071493 2.089610 2.703939 3.316326 3.175501 13 H 3.350210 2.152621 1.080414 2.345210 3.371315 14 H 2.718041 2.140789 1.081777 2.297317 3.310254 15 H 3.615824 3.310959 2.297161 1.081777 2.140801 16 H 4.148764 3.370081 2.345310 1.080413 2.152611 6 7 8 9 10 6 C 0.000000 7 H 2.814123 0.000000 8 H 3.483252 2.418395 0.000000 9 H 2.069493 3.825690 3.193459 0.000000 10 H 1.071494 3.001057 3.976427 3.034691 0.000000 11 H 1.072957 2.752516 3.826554 2.418615 1.819018 12 H 2.496741 1.819014 3.034704 3.977295 2.068616 13 H 4.148715 4.245130 2.438228 3.706064 4.349355 14 H 3.613189 3.782344 3.044032 4.079335 3.373392 15 H 2.718341 4.546701 4.078711 3.043811 2.572965 16 H 3.350168 4.972048 3.702857 2.438060 3.726481 11 12 13 14 15 11 H 0.000000 12 H 2.999848 0.000000 13 H 4.972928 3.726627 0.000000 14 H 4.544375 2.572617 1.766019 0.000000 15 H 3.782571 3.377969 2.956178 2.308776 0.000000 16 H 4.245145 4.351413 2.435756 2.957319 1.765978 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): 4.5042353 3.7535484 2.3705166 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 228.8162597857 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= 7.49D-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\boat guess\Boat_TS_QST2_Altered_Geometry_IRC.chk" B after Tr= 0.000000 -0.000091 0.000147 Rot= 1.000000 0.000018 -0.000001 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=4724421. 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) = -231.640994108 A.U. after 11 cycles NFock= 11 Conv=0.19D-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=4700828. 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 5.73D-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= 2.28D-03 1.32D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.82D-05 9.22D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.58D-07 6.27D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.99D-10 4.35D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.66D-12 3.09D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.25D-14 1.62D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-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 0.029270939 0.000288985 -0.000921993 2 6 -0.003492904 0.000866937 0.001855723 3 6 -0.031235058 -0.000859544 -0.001446984 4 6 0.031217000 -0.000959070 -0.001487524 5 6 0.003513376 0.000846799 0.001823379 6 6 -0.029275384 0.000387073 -0.000960387 7 1 0.003709435 -0.000068272 -0.000292889 8 1 0.000755843 -0.000394445 -0.000094993 9 1 -0.000750314 -0.000396367 -0.000097632 10 1 -0.000240231 0.000180123 0.000448350 11 1 -0.003704443 -0.000058340 -0.000292522 12 1 0.000233100 0.000173500 0.000450004 13 1 -0.001829199 0.000230199 -0.000006238 14 1 -0.000351185 -0.000228707 0.000514686 15 1 0.000345846 -0.000233611 0.000514457 16 1 0.001833180 0.000224739 -0.000005437 ------------------------------------------------------------------- Cartesian Forces: Max 0.031235058 RMS 0.008829535 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 = 0.000004714 at pt 33 Maximum DWI gradient std dev = 0.003554132 at pt 71 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 = 0.29042 NET REACTION COORDINATE UP TO THIS POINT = 2.32351 # 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 1.251791 1.196283 -0.183128 2 6 0 1.378363 0.028568 0.415171 3 6 0 0.866782 -1.228105 -0.200938 4 6 0 -0.870421 -1.225897 -0.200244 5 6 0 -1.378723 0.032926 0.414347 6 6 0 -1.247783 1.199583 -0.185051 7 1 0 1.412196 2.125114 0.329735 8 1 0 1.602115 -0.002030 1.466788 9 1 0 -1.603985 0.004034 1.465682 10 1 0 -1.034347 1.269488 -1.232762 11 1 0 -1.406083 2.129522 0.326448 12 1 0 1.040084 1.268126 -1.231057 13 1 0 1.200083 -2.114173 0.320771 14 1 0 1.148873 -1.305542 -1.242909 15 1 0 -1.153381 -1.304166 -1.241919 16 1 0 -1.205663 -2.110359 0.322941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.318158 0.000000 3 C 2.454834 1.490145 0.000000 4 C 3.220409 2.647536 1.737205 0.000000 5 C 2.937682 2.757090 2.647842 1.490210 0.000000 6 C 2.499577 2.937378 3.219520 2.454707 1.318147 7 H 1.073072 2.098559 3.438483 4.089069 3.489074 8 H 2.069035 1.075592 2.196653 3.223396 3.161368 9 H 3.506492 3.162052 3.224977 2.196851 1.075585 10 H 2.516648 3.174388 3.304078 2.705533 2.088216 11 H 2.862673 3.489273 4.088730 3.438484 2.098616 12 H 1.071511 2.088302 2.705984 3.306471 3.175484 13 H 3.348986 2.152216 1.080919 2.312462 3.356938 14 H 2.718981 2.140501 1.082255 2.273993 3.305561 15 H 3.627414 3.306335 2.273870 1.082256 2.140516 16 H 4.150791 3.355697 2.312541 1.080918 2.152202 6 7 8 9 10 6 C 0.000000 7 H 2.863058 0.000000 8 H 3.506332 2.419442 0.000000 9 H 2.069091 3.858329 3.206106 0.000000 10 H 1.071513 3.026395 3.981867 3.034380 0.000000 11 H 1.073069 2.818285 3.859164 2.419652 1.819061 12 H 2.516577 1.819057 3.034394 3.982641 2.074432 13 H 4.150769 4.244600 2.436418 3.696000 4.342270 14 H 3.624731 3.783113 3.040893 4.077950 3.375994 15 H 2.719309 4.562043 4.077426 3.040646 2.576422 16 H 3.348962 4.979203 3.692838 2.436221 3.724638 11 12 13 14 15 11 H 0.000000 12 H 3.025154 0.000000 13 H 4.980069 3.724744 0.000000 14 H 4.559644 2.575993 1.761137 0.000000 15 H 3.783364 3.380546 2.938861 2.302255 0.000000 16 H 4.244616 4.344243 2.405750 2.939976 1.761098 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): 4.5032418 3.7445418 2.3666137 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 228.8308362849 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= 7.48D-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\boat guess\Boat_TS_QST2_Altered_Geometry_IRC.chk" B after Tr= 0.000000 -0.000099 0.000132 Rot= 1.000000 0.000007 -0.000001 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=4724421. 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) = -231.646128849 A.U. after 11 cycles NFock= 11 Conv=0.20D-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=4700828. 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 5.45D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.17D-03 1.30D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.86D-05 9.44D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.61D-07 5.83D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.17D-10 4.08D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.85D-12 2.82D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.31D-14 1.60D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-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 0.027398488 0.000079404 -0.000942626 2 6 -0.003404125 0.000220731 0.001523264 3 6 -0.025887052 0.000011350 -0.000962075 4 6 0.025873047 -0.000075526 -0.000992138 5 6 0.003419251 0.000201491 0.001490880 6 6 -0.027401939 0.000172069 -0.000978220 7 1 0.003914072 -0.000188565 -0.000311274 8 1 0.000704870 -0.000462630 -0.000122284 9 1 -0.000700292 -0.000464017 -0.000124826 10 1 -0.000492103 0.000284495 0.000384730 11 1 -0.003909926 -0.000177793 -0.000311129 12 1 0.000486333 0.000277323 0.000386855 13 1 -0.001632809 0.000232090 0.000033017 14 1 -0.000452850 -0.000165953 0.000445577 15 1 0.000449108 -0.000171886 0.000445602 16 1 0.001635928 0.000227417 0.000034645 ------------------------------------------------------------------- Cartesian Forces: Max 0.027401939 RMS 0.007789372 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 = 0.000003888 at pt 29 Maximum DWI gradient std dev = 0.003543209 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 = 0.29038 NET REACTION COORDINATE UP TO THIS POINT = 2.61389 # 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 1.273387 1.196222 -0.183857 2 6 0 1.375745 0.028568 0.416273 3 6 0 0.847943 -1.227823 -0.201507 4 6 0 -0.851592 -1.225679 -0.200834 5 6 0 -1.376094 0.032911 0.415423 6 6 0 -1.269382 1.199596 -0.185808 7 1 0 1.450565 2.123220 0.327047 8 1 0 1.608684 -0.006593 1.465718 9 1 0 -1.610513 -0.000539 1.464586 10 1 0 -1.039911 1.272569 -1.230007 11 1 0 -1.444415 2.127732 0.323760 12 1 0 1.045597 1.271136 -1.228284 13 1 0 1.185713 -2.112050 0.321272 14 1 0 1.144715 -1.306851 -1.239631 15 1 0 -1.149255 -1.305536 -1.238641 16 1 0 -1.191265 -2.108275 0.323462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316833 0.000000 3 C 2.461160 1.496243 0.000000 4 C 3.222022 2.629636 1.699536 0.000000 5 C 2.955026 2.751842 2.629903 1.496303 0.000000 6 C 2.542772 2.954743 3.221129 2.461043 1.316822 7 H 1.073192 2.097886 3.445578 4.098013 3.516703 8 H 2.068885 1.075560 2.202219 3.211935 3.164424 9 H 3.530790 3.165050 3.213424 2.202397 1.075553 10 H 2.540001 3.176975 3.297538 2.708487 2.087393 11 H 2.917504 3.516866 4.097628 3.445577 2.097938 12 H 1.071601 2.087473 2.708899 3.299858 3.177980 13 H 3.347761 2.151135 1.081316 2.282292 3.342540 14 H 2.719667 2.139798 1.082599 2.251872 3.299794 15 H 3.638757 3.300636 2.251773 1.082600 2.139818 16 H 4.153502 3.341295 2.282358 1.081314 2.151115 6 7 8 9 10 6 C 0.000000 7 H 2.917913 0.000000 8 H 3.530679 2.420263 0.000000 9 H 2.068936 3.895452 3.219203 0.000000 10 H 1.071603 3.057858 3.989767 3.034341 0.000000 11 H 1.073188 2.894985 3.896258 2.420457 1.819098 12 H 2.539882 1.819094 3.034354 3.990442 2.085508 13 H 4.153507 4.243547 2.433436 3.685719 4.337685 14 H 3.636026 3.783307 3.037244 4.075601 3.380250 15 H 2.720032 4.578953 4.075173 3.036974 2.580437 16 H 3.347756 4.988470 3.682599 2.433205 3.723745 11 12 13 14 15 11 H 0.000000 12 H 3.056592 0.000000 13 H 4.989321 3.723802 0.000000 14 H 4.576477 2.579917 1.756827 0.000000 15 H 3.783589 3.384778 2.921620 2.293970 0.000000 16 H 4.243565 4.339572 2.376982 2.922728 1.756792 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): 4.5045533 3.7293424 2.3607942 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 228.8191885827 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= 7.46D-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\boat guess\Boat_TS_QST2_Altered_Geometry_IRC.chk" B after Tr= 0.000001 -0.000106 0.000113 Rot= 1.000000 -0.000008 -0.000001 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=4724462. 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) = -231.650674224 A.U. after 11 cycles NFock= 11 Conv=0.21D-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=4700883. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.52D-02 5.21D-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= 2.06D-03 1.27D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.90D-05 9.57D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.64D-07 5.77D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.38D-10 3.82D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.12D-12 2.60D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.40D-14 1.56D-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 0.025345328 -0.000200301 -0.000901423 2 6 -0.002953540 -0.000142473 0.001207366 3 6 -0.019823310 0.000664996 -0.000558006 4 6 0.019813246 0.000593267 -0.000577842 5 6 0.002964202 -0.000159297 0.001175428 6 6 -0.025348402 -0.000113829 -0.000934413 7 1 0.003937452 -0.000323714 -0.000312331 8 1 0.000630535 -0.000484533 -0.000135618 9 1 -0.000626743 -0.000485299 -0.000137959 10 1 -0.000699586 0.000358722 0.000322914 11 1 -0.003934247 -0.000312594 -0.000312238 12 1 0.000695023 0.000351262 0.000325380 13 1 -0.001309618 0.000229426 0.000057688 14 1 -0.000436835 -0.000097455 0.000360255 15 1 0.000434228 -0.000103993 0.000360611 16 1 0.001312265 0.000225815 0.000060189 ------------------------------------------------------------------- Cartesian Forces: Max 0.025348402 RMS 0.006665127 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 = 0.000003008 at pt 28 Maximum DWI gradient std dev = 0.003931608 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 = 0.29029 NET REACTION COORDINATE UP TO THIS POINT = 2.90418 # 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 1.296361 1.195883 -0.184679 2 6 0 1.373314 0.028306 0.417287 3 6 0 0.831968 -1.226995 -0.201851 4 6 0 -0.835624 -1.224912 -0.201192 5 6 0 -1.373655 0.032635 0.416407 6 6 0 -1.292359 1.199336 -0.186660 7 1 0 1.494280 2.119922 0.324214 8 1 0 1.615377 -0.011838 1.464459 9 1 0 -1.617166 -0.005788 1.463301 10 1 0 -1.048452 1.276735 -1.227420 11 1 0 -1.488095 2.124555 0.320923 12 1 0 1.054093 1.275219 -1.225672 13 1 0 1.173113 -2.109647 0.322018 14 1 0 1.140524 -1.307574 -1.236643 15 1 0 -1.145090 -1.306334 -1.235648 16 1 0 -1.178636 -2.105906 0.324240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315873 0.000000 3 C 2.467042 1.500722 0.000000 4 C 3.225815 2.613901 1.667594 0.000000 5 C 2.973792 2.746973 2.614131 1.500776 0.000000 6 C 2.588723 2.973529 3.224915 2.466941 1.315861 7 H 1.073308 2.097177 3.452137 4.110038 3.548283 8 H 2.068820 1.075535 2.206111 3.202085 3.167760 9 H 3.556472 3.168324 3.203487 2.206265 1.075528 10 H 2.567488 3.182544 3.294910 2.712320 2.087033 11 H 2.978466 3.548409 4.109607 3.452137 2.097222 12 H 1.071753 2.087106 2.712679 3.297157 3.183457 13 H 3.346410 2.149418 1.081616 2.256442 3.329310 14 H 2.719965 2.138750 1.082818 2.232522 3.293908 15 H 3.650522 3.294817 2.232440 1.082820 2.138777 16 H 4.157694 3.328058 2.256498 1.081613 2.149391 6 7 8 9 10 6 C 0.000000 7 H 2.978897 0.000000 8 H 3.556412 2.420583 0.000000 9 H 2.068864 3.936656 3.232548 0.000000 10 H 1.071756 3.095806 4.000327 3.034515 0.000000 11 H 1.073304 2.982381 3.937434 2.420754 1.819189 12 H 2.567321 1.819184 3.034528 4.000897 2.102546 13 H 4.157724 4.241745 2.429315 3.676194 4.336322 14 H 3.647736 3.782742 3.033211 4.072983 3.386791 15 H 2.720377 4.597681 4.072650 3.032920 2.584890 16 H 3.346428 5.000210 3.673109 2.429045 3.723823 11 12 13 14 15 11 H 0.000000 12 H 3.094518 0.000000 13 H 5.001049 3.723819 0.000000 14 H 4.595123 2.584262 1.753227 0.000000 15 H 3.783063 3.391301 2.906148 2.285614 0.000000 16 H 4.241765 4.338123 2.351753 2.907266 1.753195 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): 4.5083475 3.7057734 2.3522362 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 228.7506783594 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= 7.45D-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\boat guess\Boat_TS_QST2_Altered_Geometry_IRC.chk" B after Tr= 0.000001 -0.000112 0.000092 Rot= 1.000000 -0.000026 -0.000001 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=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) = -231.654605404 A.U. after 11 cycles NFock= 11 Conv=0.23D-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= 4.51D-02 5.04D-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= 2.94D-05 9.62D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.66D-07 5.17D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.57D-10 3.58D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.43D-12 2.43D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.53D-14 1.52D-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 0.023176837 -0.000475942 -0.000816295 2 6 -0.002142386 -0.000262290 0.000951297 3 6 -0.013790843 0.001069037 -0.000264650 4 6 0.013784351 0.001012962 -0.000275109 5 6 0.002149496 -0.000275191 0.000920485 6 6 -0.023179813 -0.000396351 -0.000847008 7 1 0.003777221 -0.000452628 -0.000300584 8 1 0.000542659 -0.000460693 -0.000129500 9 1 -0.000539581 -0.000460800 -0.000131572 10 1 -0.000866501 0.000393914 0.000260992 11 1 -0.003775000 -0.000441687 -0.000300471 12 1 0.000862978 0.000386449 0.000263662 13 1 -0.000932657 0.000215298 0.000064856 14 1 -0.000341338 -0.000029064 0.000267480 15 1 0.000339451 -0.000035844 0.000268219 16 1 0.000935126 0.000212830 0.000068198 ------------------------------------------------------------------- Cartesian Forces: Max 0.023179813 RMS 0.005597911 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 = 0.000001952 at pt 33 Maximum DWI gradient std dev = 0.004622846 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 = 0.29017 NET REACTION COORDINATE UP TO THIS POINT = 3.19435 # 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 1.320765 1.195206 -0.185576 2 6 0 1.371522 0.027927 0.418249 3 6 0 0.819587 -1.225710 -0.202010 4 6 0 -0.823249 -1.223681 -0.201358 5 6 0 -1.371857 0.032244 0.417336 6 6 0 -1.316766 1.198744 -0.187591 7 1 0 1.542307 2.115055 0.321372 8 1 0 1.622025 -0.017392 1.463201 9 1 0 -1.623778 -0.011339 1.462015 10 1 0 -1.060350 1.281769 -1.225116 11 1 0 -1.536093 2.119823 0.318076 12 1 0 1.065951 1.280157 -1.223337 13 1 0 1.163240 -2.107072 0.322844 14 1 0 1.137048 -1.307552 -1.234131 15 1 0 -1.141637 -1.306402 -1.233125 16 1 0 -1.168731 -2.103356 0.325116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315189 0.000000 3 C 2.472303 1.503648 0.000000 4 C 3.232347 2.601434 1.642838 0.000000 5 C 2.994361 2.743383 2.601628 1.503696 0.000000 6 C 2.637535 2.994119 3.231438 2.472224 1.315177 7 H 1.073405 2.096343 3.457884 4.125077 3.583247 8 H 2.068724 1.075514 2.208363 3.194567 3.171692 9 H 3.583384 3.172194 3.195889 2.208490 1.075508 10 H 2.599586 3.191672 3.296720 2.716906 2.087102 11 H 3.044704 3.583336 4.124599 3.457887 2.096380 12 H 1.071958 2.087165 2.717199 3.298897 3.192491 13 H 3.344899 2.147255 1.081836 2.236360 3.318482 14 H 2.719745 2.137484 1.082937 2.217300 3.288921 15 H 3.663171 3.289899 2.217230 1.082939 2.137521 16 H 4.164002 3.317217 2.236411 1.081832 2.147220 6 7 8 9 10 6 C 0.000000 7 H 3.045155 0.000000 8 H 3.583377 2.420218 0.000000 9 H 2.068757 3.980792 3.245808 0.000000 10 H 1.071961 3.140035 4.013727 3.034840 0.000000 11 H 1.073402 3.078406 3.981546 2.420359 1.819371 12 H 2.599372 1.819367 3.034853 4.014189 2.126302 13 H 4.164059 4.239109 2.424389 3.668415 4.338753 14 H 3.660323 3.781277 3.029078 4.070814 3.396059 15 H 2.720214 4.618049 4.070571 3.028767 2.589459 16 H 3.344943 5.014452 3.665352 2.424076 3.724787 11 12 13 14 15 11 H 0.000000 12 H 3.138730 0.000000 13 H 5.015283 3.724709 0.000000 14 H 4.615401 2.588707 1.750454 0.000000 15 H 3.781645 3.400562 2.893885 2.278685 0.000000 16 H 4.239133 4.340469 2.331975 2.895025 1.750425 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): 4.5145138 3.6723393 2.3403005 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 228.5943319283 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= 7.43D-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\boat guess\Boat_TS_QST2_Altered_Geometry_IRC.chk" B after Tr= 0.000001 -0.000117 0.000064 Rot= 1.000000 -0.000046 -0.000001 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=4724449. 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) = -231.657970982 A.U. after 10 cycles NFock= 10 Conv=0.98D-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=4700866. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.49D-02 4.96D-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= 2.03D-03 1.16D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.97D-05 9.62D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.68D-07 4.89D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.71D-10 3.33D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.71D-12 2.39D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.70D-14 1.64D-08. InvSVY: IOpt=1 It= 1 EMax= 4.72D-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 0.020959817 -0.000697033 -0.000706142 2 6 -0.001075079 -0.000213716 0.000773806 3 6 -0.008665281 0.001246182 -0.000090325 4 6 0.008661788 0.001203956 -0.000092884 5 6 0.001079524 -0.000221620 0.000744931 6 6 -0.020962730 -0.000624849 -0.000734971 7 1 0.003457013 -0.000547164 -0.000278716 8 1 0.000452739 -0.000401182 -0.000103318 9 1 -0.000450360 -0.000400670 -0.000105104 10 1 -0.000992416 0.000385212 0.000197757 11 1 -0.003455723 -0.000536906 -0.000278633 12 1 0.000989758 0.000378030 0.000200488 13 1 -0.000586676 0.000188088 0.000053959 14 1 -0.000220579 0.000030895 0.000180011 15 1 0.000219084 0.000024152 0.000181132 16 1 0.000589122 0.000186625 0.000058012 ------------------------------------------------------------------- Cartesian Forces: Max 0.020962730 RMS 0.004712618 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 = 0.000000877 at pt 26 Maximum DWI gradient std dev = 0.005428099 at pt 36 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 = 0.29009 NET REACTION COORDINATE UP TO THIS POINT = 3.48444 # 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 1.346295 1.194176 -0.186520 2 6 0 1.370854 0.027562 0.419206 3 6 0 0.810902 -1.224088 -0.202052 4 6 0 -0.814567 -1.222107 -0.201399 5 6 0 -1.371186 0.031873 0.418258 6 6 0 -1.342299 1.197802 -0.188570 7 1 0 1.592574 2.108762 0.318659 8 1 0 1.628427 -0.022798 1.462193 9 1 0 -1.630147 -0.016734 1.460979 10 1 0 -1.075765 1.287189 -1.223266 11 1 0 -1.586339 2.113675 0.315355 12 1 0 1.081330 1.285472 -1.221448 13 1 0 1.156388 -2.104516 0.323506 14 1 0 1.134652 -1.306708 -1.232213 15 1 0 -1.139264 -1.305660 -1.231189 16 1 0 -1.161842 -2.100817 0.325844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314722 0.000000 3 C 2.476870 1.505369 0.000000 4 C 3.241599 2.592853 1.625471 0.000000 5 C 3.016853 2.742043 2.593015 1.505411 0.000000 6 C 2.688597 3.016630 3.240680 2.476817 1.314711 7 H 1.073464 2.095391 3.462663 4.142399 3.620395 8 H 2.068545 1.075501 2.209333 3.189686 3.176549 9 H 3.611061 3.176990 3.190940 2.209433 1.075495 10 H 2.636260 3.204734 3.302863 2.721948 2.087509 11 H 3.114112 3.620448 4.141876 3.462673 2.095418 12 H 1.072202 2.087560 2.722166 3.304977 3.205461 13 H 3.343286 2.144974 1.082001 2.222349 3.310856 14 H 2.718950 2.136177 1.082992 2.206625 3.285586 15 H 3.676753 3.286636 2.206564 1.082995 2.136225 16 H 4.172559 3.309572 2.222397 1.081997 2.144931 6 7 8 9 10 6 C 0.000000 7 H 3.114580 0.000000 8 H 3.611107 2.419195 0.000000 9 H 2.068566 4.025985 3.258580 0.000000 10 H 1.072206 3.189443 4.029939 3.035247 0.000000 11 H 1.073461 3.178918 4.026719 2.419300 1.819649 12 H 2.636001 1.819645 3.035262 4.030293 2.157096 13 H 4.172645 4.235799 2.419293 3.662985 4.344959 14 H 3.673833 3.778933 3.025238 4.069574 3.407979 15 H 2.719485 4.639315 4.069417 3.024908 2.593638 16 H 3.343363 5.030647 3.659925 2.418934 3.726357 11 12 13 14 15 11 H 0.000000 12 H 3.188125 0.000000 13 H 5.031476 3.726196 0.000000 14 H 4.636570 2.592751 1.748494 0.000000 15 H 3.779356 3.412491 2.885353 2.273916 0.000000 16 H 4.235829 4.346595 2.318234 2.886527 1.748467 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): 4.5226429 3.6293127 2.3249503 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 228.3354179007 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= 7.43D-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\boat guess\Boat_TS_QST2_Altered_Geometry_IRC.chk" B after Tr= 0.000001 -0.000121 0.000031 Rot= 1.000000 -0.000063 -0.000001 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=4724341. 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) = -231.660865024 A.U. after 10 cycles NFock= 10 Conv=0.92D-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=4700738. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.47D-02 4.86D-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 1.11D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.96D-05 9.55D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.69D-07 4.88D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.77D-10 3.31D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.82D-12 2.54D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.81D-14 1.66D-08. InvSVY: IOpt=1 It= 1 EMax= 5.83D-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 0.018775170 -0.000851178 -0.000593393 2 6 0.000034649 -0.000098139 0.000665020 3 6 -0.005019334 0.001278513 -0.000013611 4 6 0.005018183 0.001246781 -0.000010067 5 6 -0.000032110 -0.000100841 0.000638844 6 6 -0.018777947 -0.000786638 -0.000620723 7 1 0.003036734 -0.000584214 -0.000247446 8 1 0.000370812 -0.000325517 -0.000064323 9 1 -0.000369125 -0.000324515 -0.000065855 10 1 -0.001073160 0.000337462 0.000135318 11 1 -0.003036208 -0.000575014 -0.000247553 12 1 0.001071204 0.000330821 0.000137994 13 1 -0.000332571 0.000153902 0.000029631 14 1 -0.000122360 0.000075977 0.000110260 15 1 0.000121041 0.000069441 0.000111703 16 1 0.000335022 0.000153160 0.000034202 ------------------------------------------------------------------- Cartesian Forces: Max 0.018777947 RMS 0.004042126 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 = 0.000000168 at pt 21 Maximum DWI gradient std dev = 0.006133669 at pt 36 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 = 0.29016 NET REACTION COORDINATE UP TO THIS POINT = 3.77460 # 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 1.372503 1.192812 -0.187479 2 6 0 1.371604 0.027284 0.420202 3 6 0 0.805232 -1.222214 -0.202043 4 6 0 -0.808897 -1.220274 -0.201381 5 6 0 -1.371933 0.031594 0.419219 6 6 0 -1.368512 1.196528 -0.189569 7 1 0 1.642831 2.101459 0.316156 8 1 0 1.634426 -0.027725 1.461643 9 1 0 -1.636122 -0.021640 1.460401 10 1 0 -1.094531 1.292389 -1.222018 11 1 0 -1.636583 2.106519 0.312839 12 1 0 1.100067 1.290562 -1.220155 13 1 0 1.152039 -2.102136 0.323767 14 1 0 1.133196 -1.305077 -1.230880 15 1 0 -1.137831 -1.304142 -1.229830 16 1 0 -1.157451 -2.098445 0.326189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314432 0.000000 3 C 2.480797 1.506390 0.000000 4 C 3.252950 2.587924 1.614131 0.000000 5 C 3.041124 2.743541 2.588059 1.506429 0.000000 6 C 2.741018 3.040918 3.252019 2.480773 1.314421 7 H 1.073483 2.094419 3.466540 4.160856 3.658383 8 H 2.068312 1.075500 2.209574 3.187107 3.182509 9 H 3.638987 3.182895 3.188308 2.209648 1.075495 10 H 2.677021 3.221676 3.312503 2.727042 2.088112 11 H 3.184302 3.658405 4.160291 3.466559 2.094437 12 H 1.072472 2.088151 2.727182 3.314565 3.222317 13 H 3.341655 2.142881 1.082134 2.213308 3.306411 14 H 2.717610 2.134970 1.083020 2.199724 3.284082 15 H 3.690942 3.285204 2.199671 1.083022 2.135031 16 H 4.182929 3.305099 2.213354 1.082130 2.142832 6 7 8 9 10 6 C 0.000000 7 H 3.184783 0.000000 8 H 3.639084 2.417774 0.000000 9 H 2.068320 4.070427 3.270554 0.000000 10 H 1.072477 3.242487 4.048696 3.035682 0.000000 11 H 1.073480 3.279420 4.071148 2.417841 1.820004 12 H 2.676720 1.820000 3.035698 4.048948 2.194599 13 H 4.183046 4.232156 2.414672 3.659815 4.354231 14 H 3.687940 3.775915 3.022009 4.069316 3.421941 15 H 2.718218 4.660502 4.069235 3.021663 2.596904 16 H 3.341766 5.047858 3.656736 2.414267 3.728091 11 12 13 14 15 11 H 0.000000 12 H 3.241158 0.000000 13 H 5.048693 3.727841 0.000000 14 H 4.657653 2.595873 1.747165 0.000000 15 H 3.776399 3.426481 2.879924 2.271028 0.000000 16 H 4.232194 4.355793 2.309494 2.881139 1.747139 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): 4.5323024 3.5787030 2.3068113 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 227.9841900070 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= 7.45D-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\boat guess\Boat_TS_QST2_Altered_Geometry_IRC.chk" B after Tr= 0.000001 -0.000126 -0.000006 Rot= 1.000000 -0.000074 -0.000001 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) = -231.663379655 A.U. after 10 cycles NFock= 10 Conv=0.85D-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= 4.45D-02 4.76D-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= 1.99D-03 1.10D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.91D-05 9.38D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.69D-07 4.92D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.80D-10 3.40D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.79D-12 2.62D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.82D-14 1.59D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.016694580 -0.000957065 -0.000495100 2 6 0.000964117 0.000004377 0.000598623 3 6 -0.002805740 0.001262152 0.000005292 4 6 0.002806317 0.001237532 0.000013337 5 6 -0.000962923 0.000006185 0.000575653 6 6 -0.016697140 -0.000900100 -0.000521259 7 1 0.002591716 -0.000564997 -0.000209667 8 1 0.000300417 -0.000253117 -0.000024237 9 1 -0.000299386 -0.000251795 -0.000025566 10 1 -0.001107718 0.000265856 0.000078892 11 1 -0.002591731 -0.000557019 -0.000210139 12 1 0.001106332 0.000259933 0.000081451 13 1 -0.000179868 0.000121677 0.000000682 14 1 -0.000065008 0.000105635 0.000062377 15 1 0.000063744 0.000099375 0.000064068 16 1 0.000182292 0.000121370 0.000005594 ------------------------------------------------------------------- Cartesian Forces: Max 0.016697140 RMS 0.003530699 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 = 0.000000312 at pt 71 Maximum DWI gradient std dev = 0.006508304 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 = 0.29030 NET REACTION COORDINATE UP TO THIS POINT = 4.06489 # 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 1.399048 1.191126 -0.188436 2 6 0 1.373774 0.027097 0.421267 3 6 0 0.801597 -1.220096 -0.202032 4 6 0 -0.805261 -1.218193 -0.201353 5 6 0 -1.374103 0.031413 0.420248 6 6 0 -1.395061 1.194932 -0.190569 7 1 0 1.691575 2.093596 0.313882 8 1 0 1.639916 -0.032061 1.461651 9 1 0 -1.641596 -0.025948 1.460382 10 1 0 -1.116293 1.296859 -1.221447 11 1 0 -1.685321 2.098801 0.310543 12 1 0 1.121807 1.294921 -1.219534 13 1 0 1.149315 -2.099975 0.323493 14 1 0 1.132281 -1.302739 -1.230035 15 1 0 -1.136941 -1.301927 -1.228950 16 1 0 -1.154679 -2.096287 0.326017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314283 0.000000 3 C 2.484174 1.507108 0.000000 4 C 3.265572 2.585844 1.606859 0.000000 5 C 3.066887 2.747880 2.585958 1.507145 0.000000 6 C 2.794112 3.066696 3.264628 2.484181 1.314273 7 H 1.073475 2.093549 3.469694 4.179426 3.696254 8 H 2.068089 1.075514 2.209535 3.186123 3.189492 9 H 3.666795 3.189832 3.187288 2.209586 1.075510 10 H 2.721255 3.242103 3.324541 2.731816 2.088775 11 H 3.253642 3.696252 4.178824 3.469726 2.093558 12 H 1.072753 2.088802 2.731877 3.326563 3.242669 13 H 3.340027 2.141115 1.082253 2.207571 3.304514 14 H 2.715779 2.133912 1.083039 2.195314 3.284107 15 H 3.705297 3.285302 2.195265 1.083042 2.133986 16 H 4.194432 3.303165 2.207615 1.082248 2.141059 6 7 8 9 10 6 C 0.000000 7 H 3.254134 0.000000 8 H 3.666937 2.416291 0.000000 9 H 2.068083 4.113023 3.281518 0.000000 10 H 1.072758 3.297901 4.069611 3.036110 0.000000 11 H 1.073473 3.376902 4.113736 2.416319 1.820411 12 H 2.720917 1.820407 3.036128 4.069772 2.238102 13 H 4.194582 4.228496 2.410884 3.658318 4.365581 14 H 3.702203 3.772477 3.019519 4.069759 3.437159 15 H 2.716462 4.680856 4.069746 3.019157 2.598879 16 H 3.340175 5.065217 3.655196 2.410432 3.729551 11 12 13 14 15 11 H 0.000000 12 H 3.296563 0.000000 13 H 5.066068 3.729210 0.000000 14 H 4.677899 2.597702 1.746232 0.000000 15 H 3.773024 3.441751 2.876444 2.269223 0.000000 16 H 4.228544 4.367082 2.303998 2.877708 1.746208 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): 4.5433256 3.5230721 2.2867918 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 227.5664879082 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= 7.48D-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\boat guess\Boat_TS_QST2_Altered_Geometry_IRC.chk" B after Tr= 0.000000 -0.000135 -0.000043 Rot= 1.000000 -0.000079 -0.000001 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=4724253. 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. DSYEVD-2 returned Info= 112 IAlg= 4 N= 74 NDim= 74 NE2= 3574890 trying DSYEV. SCF Done: E(RHF) = -231.665581212 A.U. after 10 cycles NFock= 10 Conv=0.78D-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=4700616. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.43D-02 4.67D-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= 1.93D-03 1.09D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.83D-05 9.10D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.68D-07 4.90D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.80D-10 3.45D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.69D-12 2.65D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.77D-14 1.44D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.014762795 -0.001036087 -0.000416020 2 6 0.001593050 0.000067814 0.000552992 3 6 -0.001591665 0.001249386 -0.000001283 4 6 0.001593436 0.001229371 0.000010147 5 6 -0.001592815 0.000072956 0.000533403 6 6 -0.014765070 -0.000986393 -0.000441299 7 1 0.002177834 -0.000512249 -0.000171151 8 1 0.000238578 -0.000193252 0.000008817 9 1 -0.000238128 -0.000191759 0.000007663 10 1 -0.001102473 0.000187866 0.000032842 11 1 -0.002178192 -0.000505467 -0.000172092 12 1 0.001101561 0.000182747 0.000035278 13 1 -0.000101117 0.000096759 -0.000025330 14 1 -0.000040069 0.000123803 0.000032167 15 1 0.000038790 0.000117818 0.000034053 16 1 0.000103485 0.000096687 -0.000020188 ------------------------------------------------------------------- Cartesian Forces: Max 0.014765070 RMS 0.003112505 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 = 0.000000458 at pt 69 Maximum DWI gradient std dev = 0.006490735 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 = 0.29040 NET REACTION COORDINATE UP TO THIS POINT = 4.35530 # 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 1.425728 1.189111 -0.189386 2 6 0 1.377145 0.026975 0.422418 3 6 0 0.799197 -1.217698 -0.202045 4 6 0 -0.802856 -1.215831 -0.201342 5 6 0 -1.377476 0.031303 0.421366 6 6 0 -1.421745 1.193007 -0.191567 7 1 0 1.738164 2.085485 0.311821 8 1 0 1.644759 -0.035826 1.462239 9 1 0 -1.646433 -0.029677 1.460944 10 1 0 -1.140672 1.300279 -1.221566 11 1 0 -1.731911 2.090832 0.308448 12 1 0 1.146171 1.298234 -1.219599 13 1 0 1.147475 -2.097985 0.322650 14 1 0 1.131557 -1.299747 -1.229576 15 1 0 -1.136248 -1.299070 -1.228445 16 1 0 -1.152785 -2.094297 0.325293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314240 0.000000 3 C 2.487053 1.507710 0.000000 4 C 3.278792 2.585739 1.602054 0.000000 5 C 3.093783 2.754625 2.585837 1.507745 0.000000 6 C 2.847476 3.093605 3.277833 2.487090 1.314231 7 H 1.073457 2.092853 3.472281 4.197476 3.733481 8 H 2.067924 1.075540 2.209443 3.186021 3.197159 9 H 3.694213 3.197463 3.187167 2.209474 1.075537 10 H 2.768423 3.265485 3.338072 2.736016 2.089402 11 H 3.321389 3.733460 4.196842 3.472326 2.092853 12 H 1.073032 2.089418 2.736004 3.340071 3.265987 13 H 3.338354 2.139663 1.082362 2.203759 3.304390 14 H 2.713475 2.132976 1.083057 2.192318 3.285201 15 H 3.719464 3.286470 2.192274 1.083060 2.133063 16 H 4.206470 3.302994 2.203802 1.082357 2.139601 6 7 8 9 10 6 C 0.000000 7 H 3.321888 0.000000 8 H 3.694394 2.414984 0.000000 9 H 2.067906 4.153299 3.291198 0.000000 10 H 1.073037 3.354926 4.092262 3.036517 0.000000 11 H 1.073456 3.470081 4.154011 2.414977 1.820846 12 H 2.768052 1.820842 3.036537 4.092346 2.286845 13 H 4.206654 4.224980 2.407998 3.657804 4.378175 14 H 3.716266 3.768776 3.017737 4.070528 3.453002 15 H 2.714235 4.699987 4.070572 3.017359 2.599361 16 H 3.338540 5.082159 3.654613 2.407497 3.730424 11 12 13 14 15 11 H 0.000000 12 H 3.353579 0.000000 13 H 5.083036 3.729991 0.000000 14 H 4.696913 2.598041 1.745520 0.000000 15 H 3.769388 3.457673 2.873943 2.267805 0.000000 16 H 4.225041 4.379629 2.300264 2.875264 1.745497 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): 4.5557867 3.4646217 2.2657307 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 227.1097983986 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= 7.53D-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\boat guess\Boat_TS_QST2_Altered_Geometry_IRC.chk" B after Tr= 0.000000 -0.000145 -0.000077 Rot= 1.000000 -0.000079 -0.000001 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=4724208. 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) = -231.667514835 A.U. after 10 cycles NFock= 10 Conv=0.71D-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=4700553. 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 4.58D-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 1.07D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.72D-05 8.73D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.66D-07 4.83D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.79D-10 3.47D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.57D-12 2.66D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.68D-14 1.39D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.013002509 -0.001096653 -0.000353397 2 6 0.001914866 0.000103231 0.000518618 3 6 -0.000946369 0.001243101 -0.000018809 4 6 0.000948853 0.001226047 -0.000004642 5 6 -0.001915316 0.000110492 0.000502305 6 6 -0.013004417 -0.001053767 -0.000378077 7 1 0.001819853 -0.000449166 -0.000136366 8 1 0.000180352 -0.000145608 0.000033144 9 1 -0.000180373 -0.000144042 0.000032158 10 1 -0.001068794 0.000115550 -0.000001617 11 1 -0.001820400 -0.000443449 -0.000137793 12 1 0.001068277 0.000111240 0.000000723 13 1 -0.000063517 0.000079610 -0.000045241 14 1 -0.000031805 0.000134758 0.000013424 15 1 0.000030457 0.000129005 0.000015481 16 1 0.000065824 0.000079650 -0.000039911 ------------------------------------------------------------------- Cartesian Forces: Max 0.013004417 RMS 0.002750102 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 = 0.000000505 at pt 69 Maximum DWI gradient std dev = 0.006254132 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 = 0.29046 NET REACTION COORDINATE UP TO THIS POINT = 4.64575 # 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 1.452438 1.186752 -0.190331 2 6 0 1.381391 0.026903 0.423675 3 6 0 0.797527 -1.214989 -0.202109 4 6 0 -0.801180 -1.213158 -0.201371 5 6 0 -1.381725 0.031249 0.422591 6 6 0 -1.448458 1.190735 -0.192566 7 1 0 1.782495 2.077283 0.309956 8 1 0 1.648720 -0.039045 1.463408 9 1 0 -1.650399 -0.032855 1.462089 10 1 0 -1.167368 1.302495 -1.222362 11 1 0 -1.776249 2.082767 0.306533 12 1 0 1.172859 1.300348 -1.220334 13 1 0 1.146072 -2.096092 0.321254 14 1 0 1.130838 -1.296122 -1.229424 15 1 0 -1.135565 -1.295593 -1.228237 16 1 0 -1.151322 -2.092400 0.324038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314268 0.000000 3 C 2.489460 1.508244 0.000000 4 C 3.292186 2.586901 1.598709 0.000000 5 C 3.121433 2.763120 2.586987 1.508280 0.000000 6 C 2.900900 3.121267 3.291208 2.489527 1.314260 7 H 1.073439 2.092337 3.474397 4.214717 3.769779 8 H 2.067840 1.075573 2.209371 3.186227 3.204971 9 H 3.720958 3.205249 3.187371 2.209386 1.075570 10 H 2.818132 3.291314 3.352530 2.739530 2.089949 11 H 3.387350 3.769747 4.214053 3.474456 2.092330 12 H 1.073300 2.089955 2.739449 3.354524 3.291765 13 H 3.336562 2.138452 1.082466 2.201023 3.305391 14 H 2.710684 2.132114 1.083077 2.190084 3.286950 15 H 3.733235 3.288294 2.190042 1.083080 2.132214 16 H 4.218647 3.303938 2.201066 1.082460 2.138383 6 7 8 9 10 6 C 0.000000 7 H 3.387854 0.000000 8 H 3.721172 2.413958 0.000000 9 H 2.067809 4.191045 3.299124 0.000000 10 H 1.073304 3.413208 4.116242 3.036899 0.000000 11 H 1.073438 3.558751 4.191761 2.413919 1.821286 12 H 2.817734 1.821282 3.036921 4.116261 2.340229 13 H 4.218866 4.221638 2.405954 3.657690 4.391486 14 H 3.729919 3.764865 3.016586 4.071285 3.469094 15 H 2.711520 4.717776 4.071377 3.016192 2.598289 16 H 3.336787 5.098406 3.654403 2.405402 3.730539 11 12 13 14 15 11 H 0.000000 12 H 3.411853 0.000000 13 H 5.099318 3.730016 0.000000 14 H 4.714574 2.596826 1.744932 0.000000 15 H 3.765542 3.473873 2.871862 2.266403 0.000000 16 H 4.221713 4.392908 2.297398 2.873248 1.744909 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): 4.5698044 3.4049662 2.2442664 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 226.6359253051 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= 7.58D-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\boat guess\Boat_TS_QST2_Altered_Geometry_IRC.chk" B after Tr= 0.000000 -0.000154 -0.000107 Rot= 1.000000 -0.000076 -0.000001 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=4724079. 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. DSYEVD-2 returned Info= 112 IAlg= 4 N= 74 NDim= 74 NE2= 3574890 trying DSYEV. DSYEVD-2 returned Info= 112 IAlg= 4 N= 74 NDim= 74 NE2= 3574890 trying DSYEV. SCF Done: E(RHF) = -231.669214464 A.U. after 10 cycles NFock= 10 Conv=0.53D-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=4700376. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.37D-02 4.50D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.78D-03 1.06D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.59D-05 8.28D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.63D-07 4.72D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.76D-10 3.44D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.45D-12 2.66D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.60D-14 1.32D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011422277 -0.001138851 -0.000302460 2 6 0.001985958 0.000129619 0.000492180 3 6 -0.000593297 0.001227280 -0.000043329 4 6 0.000596042 0.001212082 -0.000026757 5 6 -0.001986877 0.000137983 0.000478857 6 6 -0.011423718 -0.001102212 -0.000326826 7 1 0.001520378 -0.000388563 -0.000106622 8 1 0.000122116 -0.000106328 0.000050332 9 1 -0.000122481 -0.000104744 0.000049522 10 1 -0.001018746 0.000054053 -0.000025588 11 1 -0.001520994 -0.000383745 -0.000108497 12 1 0.001018549 0.000050507 -0.000023297 13 1 -0.000044855 0.000068179 -0.000059132 14 1 -0.000029250 0.000141035 0.000001501 15 1 0.000027780 0.000135441 0.000003720 16 1 0.000047117 0.000068265 -0.000053605 ------------------------------------------------------------------- Cartesian Forces: Max 0.011423718 RMS 0.002427745 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 = 0.000000510 at pt 69 Maximum DWI gradient std dev = 0.006004055 at pt 71 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 = 0.29049 NET REACTION COORDINATE UP TO THIS POINT = 4.93624 # 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 1.479129 1.184036 -0.191275 2 6 0 1.386156 0.026891 0.425058 3 6 0 0.796305 -1.211972 -0.202250 4 6 0 -0.799952 -1.210177 -0.201468 5 6 0 -1.386494 0.031258 0.423944 6 6 0 -1.475151 1.188102 -0.193571 7 1 0 1.824684 2.069055 0.308289 8 1 0 1.651452 -0.041693 1.465180 9 1 0 -1.653144 -0.035456 1.463838 10 1 0 -1.196212 1.303446 -1.223817 11 1 0 -1.818448 2.074671 0.304800 12 1 0 1.201702 1.301206 -1.221719 13 1 0 1.144896 -2.094232 0.319336 14 1 0 1.130065 -1.291867 -1.229537 15 1 0 -1.134839 -1.291502 -1.228279 16 1 0 -1.150078 -2.090534 0.322286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314342 0.000000 3 C 2.491429 1.508715 0.000000 4 C 3.305536 2.588811 1.596258 0.000000 5 C 3.149474 2.772654 2.588890 1.508753 0.000000 6 C 2.954284 3.149316 3.304534 2.491525 1.314333 7 H 1.073421 2.091979 3.476111 4.231067 3.804951 8 H 2.067837 1.075610 2.209332 3.186291 3.212259 9 H 3.746691 3.212522 3.187451 2.209333 1.075608 10 H 2.870165 3.319187 3.367647 2.742356 2.090403 11 H 3.451570 3.804911 4.230373 3.476186 2.091964 12 H 1.073550 2.090401 2.742212 3.369655 3.319598 13 H 3.334587 2.137416 1.082566 2.198914 3.307051 14 H 2.707383 2.131288 1.083096 2.188279 3.289032 15 H 3.746531 3.290456 2.188236 1.083099 2.131401 16 H 4.230754 3.305531 2.198958 1.082560 2.137341 6 7 8 9 10 6 C 0.000000 7 H 3.452079 0.000000 8 H 3.746931 2.413226 0.000000 9 H 2.067796 4.226056 3.304602 0.000000 10 H 1.073554 3.472652 4.141169 3.037257 0.000000 11 H 1.073420 3.643137 4.226781 2.413158 1.821713 12 H 2.869743 1.821710 3.037281 4.141138 2.397915 13 H 4.231009 4.218434 2.404677 3.657523 4.405260 14 H 3.743077 3.760745 3.016003 4.071743 3.485290 15 H 2.708297 4.734254 4.071874 3.015591 2.595677 16 H 3.334851 5.113862 3.654111 2.404072 3.729833 11 12 13 14 15 11 H 0.000000 12 H 3.471284 0.000000 13 H 5.114819 3.729219 0.000000 14 H 4.730909 2.594074 1.744424 0.000000 15 H 3.761486 3.490215 2.869961 2.264904 0.000000 16 H 4.218525 4.406668 2.294980 2.871424 1.744401 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): 4.5854126 3.3452343 2.2228467 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 226.1599069130 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= 7.64D-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\boat guess\Boat_TS_QST2_Altered_Geometry_IRC.chk" B after Tr= 0.000000 -0.000159 -0.000133 Rot= 1.000000 -0.000072 -0.000001 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=4724079. 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. DSYEVD-2 returned Info= 112 IAlg= 4 N= 74 NDim= 74 NE2= 3574890 trying DSYEV. SCF Done: E(RHF) = -231.670708381 A.U. after 10 cycles NFock= 10 Conv=0.54D-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=4700376. 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= 4.34D-02 4.43D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.69D-03 1.06D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.44D-05 7.76D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.60D-07 4.57D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.69D-10 3.37D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.33D-12 2.64D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.51D-14 1.29D-08. InvSVY: IOpt=1 It= 1 EMax= 2.22D-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 0.010020404 -0.001162814 -0.000258749 2 6 0.001879055 0.000159534 0.000470835 3 6 -0.000388451 0.001190600 -0.000073395 4 6 0.000391051 0.001176451 -0.000054570 5 6 -0.001880250 0.000168255 0.000460126 6 6 -0.010021280 -0.001131822 -0.000283082 7 1 0.001272173 -0.000334589 -0.000081139 8 1 0.000062415 -0.000071947 0.000062075 9 1 -0.000062993 -0.000070366 0.000061452 10 1 -0.000962285 0.000003793 -0.000040772 11 1 -0.001272761 -0.000330507 -0.000083399 12 1 0.000962328 0.000000945 -0.000038475 13 1 -0.000033894 0.000060246 -0.000068148 14 1 -0.000027466 0.000143707 -0.000006376 15 1 0.000025817 0.000138182 -0.000003995 16 1 0.000036139 0.000060334 -0.000062387 ------------------------------------------------------------------- Cartesian Forces: Max 0.010021280 RMS 0.002139389 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 = 0.000000493 at pt 68 Maximum DWI gradient std dev = 0.005872375 at pt 71 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 = 0.29050 NET REACTION COORDINATE UP TO THIS POINT = 5.22674 # 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 1.505779 1.180953 -0.192217 2 6 0 1.391092 0.026967 0.426586 3 6 0 0.795375 -1.208674 -0.202501 4 6 0 -0.799015 -1.206919 -0.201663 5 6 0 -1.391436 0.031359 0.425446 6 6 0 -1.501802 1.185100 -0.194582 7 1 0 1.864865 2.060829 0.306855 8 1 0 1.652510 -0.043686 1.467592 9 1 0 -1.654223 -0.037396 1.466231 10 1 0 -1.227168 1.303102 -1.225921 11 1 0 -1.858641 2.066574 0.303280 12 1 0 1.232664 1.300779 -1.223746 13 1 0 1.143873 -2.092361 0.316926 14 1 0 1.129250 -1.286991 -1.229891 15 1 0 -1.134083 -1.286812 -1.228547 16 1 0 -1.148978 -2.088656 0.320073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314441 0.000000 3 C 2.493010 1.509119 0.000000 4 C 3.318750 2.591089 1.594390 0.000000 5 C 3.177566 2.782532 2.591166 1.509159 0.000000 6 C 3.007585 3.177414 3.317716 2.493134 1.314433 7 H 1.073404 2.091743 3.477486 4.246531 3.838790 8 H 2.067907 1.075650 2.209319 3.185827 3.218276 9 H 3.771000 3.218532 3.187019 2.209307 1.075648 10 H 2.924460 3.348819 3.383355 2.744563 2.090772 11 H 3.514138 3.838745 4.245806 3.477576 2.091723 12 H 1.073779 2.090763 2.744361 3.385398 3.349202 13 H 3.332385 2.136515 1.082663 2.197215 3.309041 14 H 2.703570 2.130485 1.083114 2.186749 3.291207 15 H 3.759351 3.292718 2.186705 1.083118 2.130610 16 H 4.242702 3.307441 2.197261 1.082655 2.136435 6 7 8 9 10 6 C 0.000000 7 H 3.514654 0.000000 8 H 3.771262 2.412755 0.000000 9 H 2.067856 4.258014 3.306739 0.000000 10 H 1.073783 3.533302 4.166701 3.037597 0.000000 11 H 1.073404 3.723513 4.258756 2.412660 1.822115 12 H 2.924015 1.822113 3.037623 4.166630 2.459834 13 H 4.242993 4.215320 2.404124 3.656929 4.419433 14 H 3.755734 3.756410 3.015961 4.071644 3.501614 15 H 2.704561 4.749511 4.071808 3.015529 2.591588 16 H 3.332692 5.128513 3.653359 2.403460 3.728302 11 12 13 14 15 11 H 0.000000 12 H 3.531914 0.000000 13 H 5.129524 3.727593 0.000000 14 H 4.745999 2.589842 1.743984 0.000000 15 H 3.757217 3.506728 2.868184 2.263333 0.000000 16 H 4.215429 4.420844 2.292856 2.869735 1.743961 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): 4.6025458 3.2862319 2.2017868 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 225.6917598875 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= 7.70D-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\boat guess\Boat_TS_QST2_Altered_Geometry_IRC.chk" B after Tr= 0.000000 -0.000159 -0.000153 Rot= 1.000000 -0.000066 -0.000001 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=4723913. 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) = -231.672021646 A.U. after 10 cycles NFock= 10 Conv=0.43D-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=4700160. 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 4.40D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.60D-03 1.07D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.29D-05 7.21D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.55D-07 4.53D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.58D-10 3.27D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.19D-12 2.61D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.44D-14 1.37D-08. InvSVY: IOpt=1 It= 1 EMax= 2.91D-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 0.008788122 -0.001171633 -0.000218981 2 6 0.001659751 0.000197646 0.000451403 3 6 -0.000262912 0.001131941 -0.000107188 4 6 0.000265024 0.001118212 -0.000086156 5 6 -0.001661041 0.000206235 0.000442911 6 6 -0.008788367 -0.001145692 -0.000243562 7 1 0.001066106 -0.000287334 -0.000058655 8 1 0.000001607 -0.000040329 0.000068937 9 1 -0.000002273 -0.000038752 0.000068510 10 1 -0.000906225 -0.000036997 -0.000048335 11 1 -0.001066586 -0.000283837 -0.000061239 12 1 0.000906421 -0.000039214 -0.000045981 13 1 -0.000025988 0.000054326 -0.000073409 14 1 -0.000024978 0.000143298 -0.000011724 15 1 0.000023097 0.000137745 -0.000009178 16 1 0.000028244 0.000054386 -0.000067354 ------------------------------------------------------------------- Cartesian Forces: Max 0.008788367 RMS 0.001882540 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 = 0.000000463 at pt 68 Maximum DWI gradient std dev = 0.005950542 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 = 0.29050 NET REACTION COORDINATE UP TO THIS POINT = 5.51724 # 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 1.532374 1.177501 -0.193147 2 6 0 1.395876 0.027174 0.428273 3 6 0 0.794643 -1.205143 -0.202897 4 6 0 -0.798277 -1.203433 -0.201988 5 6 0 -1.396225 0.031593 0.427109 6 6 0 -1.528395 1.181724 -0.195592 7 1 0 1.903118 2.052629 0.305715 8 1 0 1.651388 -0.044896 1.470692 9 1 0 -1.653127 -0.038544 1.469315 10 1 0 -1.260304 1.301431 -1.228673 11 1 0 -1.896903 2.058500 0.302030 12 1 0 1.265811 1.299036 -1.226406 13 1 0 1.142990 -2.090454 0.314058 14 1 0 1.128431 -1.281517 -1.230479 15 1 0 -1.133340 -1.281554 -1.229027 16 1 0 -1.148005 -2.086740 0.317440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314553 0.000000 3 C 2.494261 1.509458 0.000000 4 C 3.331796 2.593440 1.592921 0.000000 5 C 3.205389 2.792104 2.593516 1.509501 0.000000 6 C 3.060773 3.205238 3.330720 2.494411 1.314545 7 H 1.073388 2.091599 3.478575 4.261131 3.871045 8 H 2.068038 1.075694 2.209318 3.184482 3.222245 9 H 3.793411 3.222500 3.185722 2.209295 1.075692 10 H 2.981060 3.380013 3.399696 2.746251 2.091071 11 H 3.575094 3.870996 4.260368 3.478681 2.091573 12 H 1.073988 2.091056 2.745994 3.401801 3.380379 13 H 3.329926 2.135730 1.082757 2.195821 3.311114 14 H 2.699259 2.129708 1.083130 2.185428 3.293288 15 H 3.771741 3.294897 2.185383 1.083134 2.129846 16 H 4.254456 3.309417 2.195869 1.082749 2.135643 6 7 8 9 10 6 C 0.000000 7 H 3.575621 0.000000 8 H 3.793695 2.412499 0.000000 9 H 2.067977 4.286473 3.304522 0.000000 10 H 1.073992 3.595258 4.192507 3.037924 0.000000 11 H 1.073388 3.800027 4.287238 2.412380 1.822488 12 H 2.980592 1.822486 3.037953 4.192402 2.526117 13 H 4.254784 4.212244 2.404283 3.655574 4.434041 14 H 3.767927 3.751874 3.016461 4.070742 3.518193 15 H 2.700332 4.763642 4.070935 3.016007 2.586103 16 H 3.330279 5.142359 3.651810 2.403553 3.725960 11 12 13 14 15 11 H 0.000000 12 H 3.593837 0.000000 13 H 5.143434 3.725152 0.000000 14 H 4.759931 2.584211 1.743612 0.000000 15 H 3.752749 3.523547 2.866550 2.261772 0.000000 16 H 4.212375 4.435476 2.291000 2.868204 1.743588 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): 4.6210794 3.2285711 2.1813247 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 225.2385806069 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= 7.76D-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\boat guess\Boat_TS_QST2_Altered_Geometry_IRC.chk" B after Tr= 0.000000 -0.000154 -0.000167 Rot= 1.000000 -0.000058 -0.000001 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=4723825. 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) = -231.673177300 A.U. after 9 cycles NFock= 9 Conv=0.89D-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=4700038. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.29D-02 4.33D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.51D-03 1.08D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.12D-05 6.64D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.50D-07 4.64D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.42D-10 3.16D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.04D-12 2.55D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.36D-14 1.44D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007713082 -0.001170144 -0.000181253 2 6 0.001379834 0.000243802 0.000431463 3 6 -0.000183289 0.001056703 -0.000142471 4 6 0.000184654 0.001042904 -0.000119209 5 6 -0.001381037 0.000251999 0.000424816 6 6 -0.007712677 -0.001148694 -0.000206374 7 1 0.000894430 -0.000245851 -0.000038417 8 1 -0.000058761 -0.000010420 0.000070370 9 1 0.000058122 -0.000008828 0.000070138 10 1 -0.000854386 -0.000070629 -0.000048523 11 1 -0.000894744 -0.000242804 -0.000041273 12 1 0.000854645 -0.000072273 -0.000046068 13 1 -0.000019503 0.000049619 -0.000075804 14 1 -0.000021682 0.000140332 -0.000015360 15 1 0.000019517 0.000134655 -0.000012647 16 1 0.000021795 0.000049627 -0.000069388 ------------------------------------------------------------------- Cartesian Forces: Max 0.007713082 RMS 0.001655917 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 = 0.000000427 at pt 69 Maximum DWI gradient std dev = 0.006362423 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 = 0.29049 NET REACTION COORDINATE UP TO THIS POINT = 5.80773 # 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 1.558885 1.173678 -0.194049 2 6 0 1.400211 0.027559 0.430121 3 6 0 0.794049 -1.201433 -0.203473 4 6 0 -0.797681 -1.199774 -0.202474 5 6 0 -1.400567 0.032006 0.428936 6 6 0 -1.554902 1.177971 -0.196588 7 1 0 1.939444 2.044488 0.304943 8 1 0 1.647578 -0.045166 1.474507 9 1 0 -1.649343 -0.038743 1.473121 10 1 0 -1.295728 1.298383 -1.232056 11 1 0 -1.933232 2.050483 0.301124 12 1 0 1.301250 1.295931 -1.229682 13 1 0 1.142259 -2.088491 0.310769 14 1 0 1.127656 -1.275490 -1.231297 15 1 0 -1.132665 -1.275776 -1.229711 16 1 0 -1.147168 -2.084767 0.314433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314669 0.000000 3 C 2.495239 1.509733 0.000000 4 C 3.344660 2.595622 1.591731 0.000000 5 C 3.232627 2.800782 2.595699 1.509779 0.000000 6 C 3.113790 3.232477 3.343528 2.495414 1.314661 7 H 1.073373 2.091518 3.479428 4.274876 3.901427 8 H 2.068219 1.075743 2.209317 3.181929 3.223408 9 H 3.813416 3.223666 3.183234 2.209285 1.075740 10 H 3.040037 3.412611 3.416757 2.747522 2.091314 11 H 3.634400 3.901373 4.274066 3.479549 2.091487 12 H 1.074177 2.091293 2.747214 3.418949 3.412965 13 H 3.327186 2.135052 1.082851 2.194675 3.313070 14 H 2.694487 2.128973 1.083143 2.184292 3.295122 15 H 3.783762 3.296844 2.184243 1.083147 2.129126 16 H 4.265998 3.311260 2.194727 1.082841 2.134960 6 7 8 9 10 6 C 0.000000 7 H 3.634947 0.000000 8 H 3.813725 2.412410 0.000000 9 H 2.068149 4.310903 3.296927 0.000000 10 H 1.074180 3.658603 4.218253 3.038245 0.000000 11 H 1.073373 3.872683 4.311702 2.412268 1.822830 12 H 3.039539 1.822828 3.038276 4.218115 2.596980 13 H 4.266364 4.209163 2.405163 3.653158 4.449157 14 H 3.779710 3.747170 3.017514 4.068800 3.535196 15 H 2.695645 4.776732 4.069023 3.017036 2.579319 16 H 3.327589 5.155387 3.649157 2.404361 3.722822 11 12 13 14 15 11 H 0.000000 12 H 3.657129 0.000000 13 H 5.156534 3.721905 0.000000 14 H 4.772782 2.577274 1.743316 0.000000 15 H 3.748115 3.540850 2.865111 2.260321 0.000000 16 H 4.209320 4.450636 2.289432 2.866886 1.743290 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): 4.6408727 3.1727491 2.1616564 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 224.8059885696 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= 7.82D-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\boat guess\Boat_TS_QST2_Altered_Geometry_IRC.chk" B after Tr= 0.000000 -0.000145 -0.000173 Rot= 1.000000 -0.000048 -0.000001 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=4723771. 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. DSYEVD-2 returned Info= 112 IAlg= 4 N= 74 NDim= 74 NE2= 3574890 trying DSYEV. SCF Done: E(RHF) = -231.674196970 A.U. after 9 cycles NFock= 9 Conv=0.89D-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=4699974. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.26D-02 4.31D-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= 1.41D-03 1.09D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.96D-05 6.17D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.44D-07 4.70D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.21D-10 3.16D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.87D-12 2.48D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.29D-14 1.49D-08. InvSVY: IOpt=1 It= 1 EMax= 2.22D-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 0.006782045 -0.001163034 -0.000144790 2 6 0.001078132 0.000295767 0.000409828 3 6 -0.000132112 0.000972374 -0.000176982 4 6 0.000132555 0.000958131 -0.000151409 5 6 -0.001079058 0.000303515 0.000404706 6 6 -0.006781035 -0.001145564 -0.000170765 7 1 0.000751342 -0.000209349 -0.000020386 8 1 -0.000116531 0.000018115 0.000065146 9 1 0.000116029 0.000019762 0.000065088 10 1 -0.000808321 -0.000099135 -0.000040854 11 1 -0.000751450 -0.000206629 -0.000023487 12 1 0.000808547 -0.000100249 -0.000038273 13 1 -0.000013948 0.000045697 -0.000076037 14 1 -0.000017860 0.000135427 -0.000017739 15 1 0.000015365 0.000129539 -0.000014855 16 1 0.000016301 0.000045633 -0.000069190 ------------------------------------------------------------------- Cartesian Forces: Max 0.006782045 RMS 0.001458588 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 = 0.000000387 at pt 69 Maximum DWI gradient std dev = 0.007323947 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 = 0.29048 NET REACTION COORDINATE UP TO THIS POINT = 6.09821 # 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 1.585261 1.169484 -0.194897 2 6 0 1.403845 0.028170 0.432118 3 6 0 0.793551 -1.197599 -0.204256 4 6 0 -0.797184 -1.196001 -0.203147 5 6 0 -1.404206 0.032649 0.430915 6 6 0 -1.581270 1.173841 -0.197546 7 1 0 1.973799 2.036448 0.304612 8 1 0 1.640639 -0.044335 1.479025 9 1 0 -1.642426 -0.037827 1.477635 10 1 0 -1.333518 1.293897 -1.236023 11 1 0 -1.967580 2.042567 0.300630 12 1 0 1.339054 1.291408 -1.233520 13 1 0 1.141696 -2.086458 0.307106 14 1 0 1.126971 -1.268969 -1.232341 15 1 0 -1.132108 -1.269549 -1.230592 16 1 0 -1.146481 -2.082724 0.311110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314784 0.000000 3 C 2.495992 1.509948 0.000000 4 C 3.357325 2.597438 1.590735 0.000000 5 C 3.258980 2.808055 2.597516 1.509998 0.000000 6 C 3.166535 3.258827 3.356121 2.496193 1.314776 7 H 1.073358 2.091479 3.480086 4.287761 3.929642 8 H 2.068438 1.075798 2.209301 3.177895 3.221109 9 H 3.830525 3.221370 3.179278 2.209260 1.075796 10 H 3.101402 3.446435 3.434606 2.748469 2.091513 11 H 3.691951 3.929579 4.286891 3.480222 2.091443 12 H 1.074347 2.091487 2.748111 3.436915 3.446781 13 H 3.324141 2.134480 1.082944 2.193747 3.314750 14 H 2.689307 2.128298 1.083153 2.183331 3.296587 15 H 3.795476 3.298445 2.183278 1.083157 2.128466 16 H 4.277302 3.312805 2.193803 1.082934 2.134380 6 7 8 9 10 6 C 0.000000 7 H 3.692529 0.000000 8 H 3.830867 2.412447 0.000000 9 H 2.068360 4.330783 3.283071 0.000000 10 H 1.074351 3.723343 4.243579 3.038561 0.000000 11 H 1.073359 3.941386 4.331631 2.412283 1.823141 12 H 3.100864 1.823139 3.038596 4.243401 2.672574 13 H 4.277707 4.206038 2.406783 3.649433 4.464833 14 H 3.791133 3.742342 3.019120 4.065616 3.552788 15 H 2.690556 4.788855 4.065870 3.018619 2.571352 16 H 3.324603 5.167569 3.645146 2.405898 3.718894 11 12 13 14 15 11 H 0.000000 12 H 3.721786 0.000000 13 H 5.168800 3.717857 0.000000 14 H 4.784613 2.569146 1.743101 0.000000 15 H 3.743364 3.558813 2.863921 2.259079 0.000000 16 H 4.206226 4.466378 2.288184 2.865836 1.743073 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): 4.6617970 3.1191789 2.1429458 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 224.3987505328 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= 7.87D-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\boat guess\Boat_TS_QST2_Altered_Geometry_IRC.chk" B after Tr= 0.000000 -0.000131 -0.000173 Rot= 1.000000 -0.000036 -0.000001 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=4723741. 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) = -231.675101027 A.U. after 10 cycles NFock= 10 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=4699932. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.22D-02 4.28D-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= 1.31D-03 1.09D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.79D-05 5.75D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.38D-07 4.69D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.97D-10 3.13D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.68D-12 2.43D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.22D-14 1.52D-08. 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 0.005982086 -0.001153511 -0.000109451 2 6 0.000783088 0.000350513 0.000386136 3 6 -0.000099513 0.000885839 -0.000208528 4 6 0.000098937 0.000870885 -0.000180508 5 6 -0.000783532 0.000357938 0.000382278 6 6 -0.005980584 -0.001139562 -0.000136630 7 1 0.000632682 -0.000177521 -0.000005040 8 1 -0.000169248 0.000045103 0.000051987 9 1 0.000168991 0.000046864 0.000052050 10 1 -0.000767894 -0.000123874 -0.000024710 11 1 -0.000632564 -0.000175021 -0.000008385 12 1 0.000767983 -0.000124478 -0.000022009 13 1 -0.000009213 0.000042370 -0.000074670 14 1 -0.000013831 0.000129205 -0.000019133 15 1 0.000010962 0.000123030 -0.000016069 16 1 0.000011651 0.000042221 -0.000067318 ------------------------------------------------------------------- Cartesian Forces: Max 0.005982086 RMS 0.001289480 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 = 0.000000345 at pt 69 Maximum DWI gradient std dev = 0.009124481 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 = 0.29046 NET REACTION COORDINATE UP TO THIS POINT = 6.38867 # 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 1.611430 1.164925 -0.195657 2 6 0 1.406582 0.029051 0.434237 3 6 0 0.793114 -1.193695 -0.205267 4 6 0 -0.796754 -1.192169 -0.204022 5 6 0 -1.406948 0.033564 0.433020 6 6 0 -1.607429 1.169340 -0.198435 7 1 0 2.006138 2.028552 0.304770 8 1 0 1.630294 -0.042267 1.484163 9 1 0 -1.632091 -0.035655 1.482778 10 1 0 -1.373654 1.287927 -1.240473 11 1 0 -1.999899 2.034796 0.300590 12 1 0 1.379198 1.285423 -1.237816 13 1 0 1.141315 -2.084344 0.303134 14 1 0 1.126415 -1.262041 -1.233600 15 1 0 -1.131716 -1.262967 -1.231654 16 1 0 -1.145955 -2.080597 0.307544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314891 0.000000 3 C 2.496562 1.510104 0.000000 4 C 3.369764 2.598739 1.589869 0.000000 5 C 3.284177 2.813534 2.598816 1.510159 0.000000 6 C 3.218863 3.284021 3.368470 2.496788 1.314883 7 H 1.073346 2.091467 3.480580 4.299781 3.955450 8 H 2.068687 1.075861 2.209260 3.172192 3.214886 9 H 3.844342 3.215146 3.173669 2.209210 1.075859 10 H 3.165043 3.481255 3.453257 2.749167 2.091677 11 H 3.747617 3.955375 4.298833 3.480732 2.091425 12 H 1.074499 2.091646 2.748760 3.455714 3.481588 13 H 3.320776 2.134009 1.083038 2.193010 3.316029 14 H 2.683791 2.127697 1.083158 2.182543 3.297597 15 H 3.806941 3.299616 2.182485 1.083162 2.127882 16 H 4.288333 3.313927 2.193071 1.083026 2.133902 6 7 8 9 10 6 C 0.000000 7 H 3.748243 0.000000 8 H 3.844734 2.412575 0.000000 9 H 2.068599 4.345729 3.262392 0.000000 10 H 1.074503 3.789366 4.268110 3.038874 0.000000 11 H 1.073347 4.006044 4.346647 2.412388 1.823423 12 H 3.164448 1.823421 3.038912 4.267874 2.752855 13 H 4.288779 4.202837 2.409151 3.644238 4.481072 14 H 3.802247 3.737445 3.021255 4.061046 3.571096 15 H 2.685137 4.800086 4.061338 3.020730 2.562356 16 H 3.321305 5.178880 3.639613 2.408172 3.714183 11 12 13 14 15 11 H 0.000000 12 H 3.787685 0.000000 13 H 5.180208 3.713011 0.000000 14 H 4.795489 2.559979 1.742973 0.000000 15 H 3.738550 3.577572 2.863024 2.258133 0.000000 16 H 4.203062 4.482704 2.287278 2.865105 1.742943 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): 4.6837557 3.0681776 2.1253135 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 224.0207181517 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= 7.92D-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\boat guess\Boat_TS_QST2_Altered_Geometry_IRC.chk" B after Tr= 0.000000 -0.000115 -0.000167 Rot= 1.000000 -0.000022 -0.000001 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=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. DSYEVD-2 returned Info= 112 IAlg= 4 N= 74 NDim= 74 NE2= 3574890 trying DSYEV. SCF Done: E(RHF) = -231.675908338 A.U. after 10 cycles NFock= 10 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=4699890. 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= 4.19D-02 4.22D-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= 1.22D-03 1.10D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.63D-05 5.87D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.31D-07 4.62D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.68D-10 3.12D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.50D-12 2.46D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.15D-14 1.54D-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 0.005300523 -0.001142893 -0.000075262 2 6 0.000515117 0.000404690 0.000360082 3 6 -0.000079233 0.000802429 -0.000235127 4 6 0.000077603 0.000786584 -0.000204472 5 6 -0.000514852 0.000412081 0.000357275 6 6 -0.005298706 -0.001132066 -0.000104035 7 1 0.000535102 -0.000150378 0.000007085 8 1 -0.000214576 0.000070018 0.000030437 9 1 0.000214674 0.000071973 0.000030522 10 1 -0.000732032 -0.000145472 -0.000000163 11 1 -0.000534751 -0.000148006 0.000003472 12 1 0.000731869 -0.000145563 0.000002603 13 1 -0.000005315 0.000039539 -0.000072092 14 1 -0.000009907 0.000122146 -0.000019713 15 1 0.000006622 0.000115620 -0.000016452 16 1 0.000007862 0.000039297 -0.000064161 ------------------------------------------------------------------- Cartesian Forces: Max 0.005300523 RMS 0.001146969 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 = 0.000000306 at pt 70 Maximum DWI gradient std dev = 0.012031692 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 = 0.29045 NET REACTION COORDINATE UP TO THIS POINT = 6.67912 # 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 1.637312 1.160018 -0.196289 2 6 0 1.408313 0.030232 0.436431 3 6 0 0.792714 -1.189766 -0.206507 4 6 0 -0.796366 -1.188325 -0.205098 5 6 0 -1.408678 0.034782 0.435202 6 6 0 -1.633298 1.164482 -0.199220 7 1 0 2.036468 2.020834 0.305432 8 1 0 1.616492 -0.038878 1.489764 9 1 0 -1.618280 -0.032136 1.488393 10 1 0 -1.415985 1.280461 -1.245244 11 1 0 -2.030192 2.027206 0.301016 12 1 0 1.421524 1.277974 -1.242403 13 1 0 1.141119 -2.082136 0.298930 14 1 0 1.126017 -1.254810 -1.235056 15 1 0 -1.131525 -1.256143 -1.232869 16 1 0 -1.145588 -2.078374 0.303828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314988 0.000000 3 C 2.496985 1.510207 0.000000 4 C 3.381950 2.599433 1.589082 0.000000 5 C 3.308019 2.816995 2.599507 1.510266 0.000000 6 C 3.270614 3.307865 3.380543 2.497237 1.314979 7 H 1.073337 2.091467 3.480942 4.310950 3.978728 8 H 2.068952 1.075930 2.209183 3.164755 3.204557 9 H 3.854641 3.204806 3.166337 2.209124 1.075928 10 H 3.230702 3.516783 3.472657 2.749679 2.091810 11 H 3.801304 3.978638 4.309906 3.481109 2.091421 12 H 1.074631 2.091774 2.749222 3.475295 3.517092 13 H 3.317079 2.133635 1.083133 2.192440 3.316833 14 H 2.678032 2.127179 1.083159 2.181924 3.298104 15 H 3.818218 3.300318 2.181861 1.083163 2.127384 16 H 4.299050 3.314546 2.192506 1.083120 2.133519 6 7 8 9 10 6 C 0.000000 7 H 3.801998 0.000000 8 H 3.855111 2.412765 0.000000 9 H 2.068854 4.355601 3.234779 0.000000 10 H 1.074635 3.856446 4.291485 3.039178 0.000000 11 H 1.073338 4.066667 4.356620 2.412556 1.823677 12 H 3.230023 1.823675 3.039218 4.291159 2.837512 13 H 4.299544 4.199530 2.412254 3.637528 4.497812 14 H 3.813102 3.732542 3.023855 4.055031 3.590192 15 H 2.679484 4.810522 4.055374 3.023308 2.552535 16 H 3.317685 5.189315 3.632503 2.411167 3.708707 11 12 13 14 15 11 H 0.000000 12 H 3.854587 0.000000 13 H 5.190753 3.707381 0.000000 14 H 4.805497 2.549975 1.742932 0.000000 15 H 3.733737 3.597207 2.862443 2.257543 0.000000 16 H 4.199800 4.499552 2.286716 2.864718 1.742899 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): 4.7066965 3.0199294 2.1088144 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 223.6743390044 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= 7.96D-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\boat guess\Boat_TS_QST2_Altered_Geometry_IRC.chk" B after Tr= 0.000000 -0.000099 -0.000156 Rot= 1.000000 -0.000005 -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=4723683. 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) = -231.676635728 A.U. after 10 cycles NFock= 10 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=4699852. 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= 4.16D-02 4.13D-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= 1.12D-03 1.10D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.48D-05 5.95D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.24D-07 4.50D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.37D-10 3.20D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.32D-12 2.48D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.09D-14 1.55D-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 0.004724258 -0.001131034 -0.000042185 2 6 0.000287540 0.000455097 0.000331085 3 6 -0.000067099 0.000725666 -0.000255230 4 6 0.000064419 0.000708822 -0.000221697 5 6 -0.000286313 0.000462890 0.000329153 6 6 -0.004722362 -0.001122999 -0.000072981 7 1 0.000455806 -0.000127981 0.000015726 8 1 -0.000250367 0.000092072 0.000001437 9 1 0.000250935 0.000094326 0.000001388 10 1 -0.000698992 -0.000163895 0.000031510 11 1 -0.000455223 -0.000125657 0.000011793 12 1 0.000698458 -0.000163443 0.000034232 13 1 -0.000002259 0.000037149 -0.000068532 14 1 -0.000006302 0.000114552 -0.000019621 15 1 0.000002562 0.000107617 -0.000016133 16 1 0.000004940 0.000036818 -0.000059944 ------------------------------------------------------------------- Cartesian Forces: Max 0.004724258 RMS 0.001028570 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 = 0.000000271 at pt 71 Maximum DWI gradient std dev = 0.016177077 at pt 17 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 = 0.29045 NET REACTION COORDINATE UP TO THIS POINT = 6.96957 # 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 1.662843 1.154787 -0.196752 2 6 0 1.409023 0.031726 0.438636 3 6 0 0.792330 -1.185849 -0.207965 4 6 0 -0.796003 -1.184508 -0.206359 5 6 0 -1.409383 0.036320 0.437399 6 6 0 -1.658816 1.159291 -0.199864 7 1 0 2.064892 2.013305 0.306580 8 1 0 1.599446 -0.034159 1.495602 9 1 0 -1.601195 -0.027249 1.494254 10 1 0 -1.460231 1.271545 -1.250123 11 1 0 -2.058561 2.019813 0.301880 12 1 0 1.465744 1.269112 -1.247063 13 1 0 1.141096 -2.079822 0.294591 14 1 0 1.125787 -1.247398 -1.236676 15 1 0 -1.131551 -1.249209 -1.234201 16 1 0 -1.145366 -2.076041 0.300068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315070 0.000000 3 C 2.497297 1.510262 0.000000 4 C 3.393864 2.599496 1.588334 0.000000 5 C 3.330418 2.818410 2.599564 1.510325 0.000000 6 C 3.321663 3.330274 3.392324 2.497575 1.315061 7 H 1.073331 2.091473 3.481201 4.321323 3.999521 8 H 2.069221 1.076001 2.209065 3.155653 3.190268 9 H 3.861431 3.190489 3.157351 2.208997 1.076000 10 H 3.298002 3.552701 3.492694 2.750061 2.091913 11 H 3.853019 3.999417 4.320161 3.481384 2.091421 12 H 1.074742 2.091871 2.749554 3.495542 3.552963 13 H 3.313054 2.133346 1.083230 2.192005 3.317136 14 H 2.672146 2.126747 1.083157 2.181464 3.298113 15 H 3.829377 3.300560 2.181397 1.083161 2.126975 16 H 4.309422 3.314632 2.192078 1.083215 2.133221 6 7 8 9 10 6 C 0.000000 7 H 3.853807 0.000000 8 H 3.862020 2.412991 0.000000 9 H 2.069114 4.360576 3.200648 0.000000 10 H 1.074747 3.924287 4.313409 3.039465 0.000000 11 H 1.073332 4.123461 4.361741 2.412759 1.823902 12 H 3.297205 1.823899 3.039507 4.312944 2.925978 13 H 4.309970 4.196097 2.416040 3.629380 4.514942 14 H 3.823761 3.727700 3.026822 4.047614 3.610090 15 H 2.673711 4.820296 4.048026 3.026255 2.542142 16 H 3.313749 5.198899 3.623890 2.414831 3.702508 11 12 13 14 15 11 H 0.000000 12 H 3.922181 0.000000 13 H 5.200468 3.701007 0.000000 14 H 4.814759 2.539391 1.742970 0.000000 15 H 3.728994 3.617741 2.862175 2.257340 0.000000 16 H 4.196421 4.516809 2.286472 2.864676 1.742935 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): 4.7306215 2.9744454 2.0934167 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 223.3601058484 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= 7.99D-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\boat guess\Boat_TS_QST2_Altered_Geometry_IRC.chk" B after Tr= 0.000000 -0.000083 -0.000140 Rot= 1.000000 0.000013 -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=4723623. 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. DSYEVD-2 returned Info= 112 IAlg= 4 N= 74 NDim= 74 NE2= 3574890 trying DSYEV. SCF Done: E(RHF) = -231.677297378 A.U. after 10 cycles NFock= 10 Conv=0.29D-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=4699768. 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 4.16D-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= 1.03D-03 1.10D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-05 5.93D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.17D-07 4.32D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.04D-10 3.17D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.14D-12 2.48D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.04D-14 1.54D-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 0.004239264 -0.001116921 -0.000009981 2 6 0.000107535 0.000498925 0.000298296 3 6 -0.000060118 0.000657402 -0.000267937 4 6 0.000056418 0.000639492 -0.000231217 5 6 -0.000105067 0.000507686 0.000297071 6 6 -0.004237569 -0.001111427 -0.000043265 7 1 0.000392208 -0.000110201 0.000021112 8 1 -0.000275016 0.000110449 -0.000032438 9 1 0.000276167 0.000113130 -0.000032844 10 1 -0.000666800 -0.000178736 0.000067592 11 1 -0.000391403 -0.000107861 0.000016784 12 1 0.000665773 -0.000177687 0.000070096 13 1 -0.000000023 0.000035176 -0.000064168 14 1 -0.000003194 0.000106601 -0.000019014 15 1 -0.000001043 0.000099199 -0.000015250 16 1 0.000002868 0.000034772 -0.000054837 ------------------------------------------------------------------- Cartesian Forces: Max 0.004239264 RMS 0.000930900 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 = 0.000000243 at pt 72 Maximum DWI gradient std dev = 0.021259915 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 = 0.29046 NET REACTION COORDINATE UP TO THIS POINT = 7.26003 # 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 1.687996 1.149261 -0.197009 2 6 0 1.408796 0.033530 0.440783 3 6 0 0.791949 -1.181964 -0.209611 4 6 0 -0.795649 -1.180738 -0.207771 5 6 0 -1.409140 0.038179 0.439539 6 6 0 -1.683958 1.153795 -0.200333 7 1 0 2.091628 2.005949 0.308165 8 1 0 1.579600 -0.028173 1.501417 9 1 0 -1.581268 -0.021047 1.500099 10 1 0 -1.506030 1.261279 -1.254877 11 1 0 -2.085221 2.012603 0.303128 12 1 0 1.511483 1.258949 -1.251557 13 1 0 1.141222 -2.077386 0.290216 14 1 0 1.125721 -1.239929 -1.238424 15 1 0 -1.131798 -1.242297 -1.235604 16 1 0 -1.145261 -2.073581 0.296378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315138 0.000000 3 C 2.497533 1.510277 0.000000 4 C 3.405511 2.598970 1.587599 0.000000 5 C 3.351410 2.817940 2.599026 1.510344 0.000000 6 C 3.371959 3.351291 3.403817 2.497837 1.315128 7 H 1.073329 2.091479 3.481386 4.330997 4.018053 8 H 2.069481 1.076070 2.208901 3.145081 3.172468 9 H 3.864957 3.172635 3.146903 2.208823 1.076069 10 H 3.366517 3.588710 3.513221 2.750367 2.091987 11 H 3.902904 4.017938 4.329695 3.481585 2.091421 12 H 1.074830 2.091939 2.749807 3.516307 3.588889 13 H 3.308716 2.133127 1.083328 2.191675 3.316965 14 H 2.666257 2.126397 1.083152 2.181149 3.297672 15 H 3.840504 3.300398 2.181078 1.083156 2.126651 16 H 4.319432 3.314208 2.191755 1.083311 2.132992 6 7 8 9 10 6 C 0.000000 7 H 3.903817 0.000000 8 H 3.865723 2.413229 0.000000 9 H 2.069364 4.361145 3.160877 0.000000 10 H 1.074837 3.992590 4.333700 3.039723 0.000000 11 H 1.073329 4.176857 4.362519 2.412973 1.824097 12 H 3.365557 1.824092 3.039768 4.333026 3.017515 13 H 4.320047 4.192519 2.420425 3.619987 4.532321 14 H 3.834298 3.722988 3.030031 4.038932 3.630761 15 H 2.667944 4.829576 4.039438 3.029447 2.531465 16 H 3.309512 5.207701 3.613956 2.419079 3.695651 11 12 13 14 15 11 H 0.000000 12 H 3.990152 0.000000 13 H 5.209424 3.693953 0.000000 14 H 4.823431 2.528513 1.743076 0.000000 15 H 3.724391 3.639151 2.862188 2.257522 0.000000 16 H 4.192906 4.534330 2.286495 2.864952 1.743039 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): 4.7555897 2.9315523 2.0789994 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 223.0763273531 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= 8.02D-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\boat guess\Boat_TS_QST2_Altered_Geometry_IRC.chk" B after Tr= 0.000000 -0.000071 -0.000122 Rot= 1.000000 0.000031 -0.000003 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=4723539. 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. DSYEVD-2 returned Info= 112 IAlg= 4 N= 74 NDim= 74 NE2= 3574890 trying DSYEV. DSYEVD-2 returned Info= 112 IAlg= 4 N= 74 NDim= 74 NE2= 3574890 trying DSYEV. SCF Done: E(RHF) = -231.677904444 A.U. after 10 cycles NFock= 10 Conv=0.25D-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=4699662. 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= 4.09D-02 4.06D-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 1.10D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.20D-05 5.86D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.11D-07 4.10D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.70D-10 3.38D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.98D-12 2.46D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.90D-15 1.52D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003830678 -0.001099507 0.000021573 2 6 -0.000023015 0.000534168 0.000261054 3 6 -0.000056115 0.000598205 -0.000273162 4 6 0.000051434 0.000579177 -0.000232847 5 6 0.000027024 0.000544576 0.000260360 6 6 -0.003829490 -0.001096393 -0.000014697 7 1 0.000341859 -0.000096588 0.000023907 8 1 -0.000287724 0.000124522 -0.000067623 9 1 0.000289561 0.000127782 -0.000068665 10 1 -0.000633650 -0.000189556 0.000104582 11 1 -0.000340845 -0.000094174 0.000019091 12 1 0.000632017 -0.000187830 0.000106635 13 1 0.000001465 0.000033582 -0.000059184 14 1 -0.000000704 0.000098419 -0.000018064 15 1 -0.000004075 0.000090480 -0.000013953 16 1 0.000001581 0.000033136 -0.000049007 ------------------------------------------------------------------- Cartesian Forces: Max 0.003830678 RMS 0.000849984 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 = 0.000000223 at pt 72 Maximum DWI gradient std dev = 0.027002774 at pt 72 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 = 0.29047 NET REACTION COORDINATE UP TO THIS POINT = 7.55050 # 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 1.712790 1.143471 -0.197030 2 6 0 1.407790 0.035626 0.442799 3 6 0 0.791561 -1.178114 -0.211411 4 6 0 -0.795299 -1.177020 -0.209291 5 6 0 -1.408105 0.040346 0.441551 6 6 0 -1.708745 1.148024 -0.200604 7 1 0 2.116988 1.998717 0.310129 8 1 0 1.557563 -0.021046 1.506949 9 1 0 -1.559095 -0.013637 1.505668 10 1 0 -1.552987 1.249804 -1.259281 11 1 0 -2.110481 2.005532 0.304690 12 1 0 1.558333 1.247636 -1.255657 13 1 0 1.141465 -2.074815 0.285894 14 1 0 1.125796 -1.232513 -1.240260 15 1 0 -1.132255 -1.235533 -1.237030 16 1 0 -1.145236 -2.070975 0.292869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315191 0.000000 3 C 2.497725 1.510263 0.000000 4 C 3.416920 2.597948 1.586861 0.000000 5 C 3.371151 2.815899 2.597986 1.510333 0.000000 6 C 3.421540 3.371081 3.415049 2.498057 1.315180 7 H 1.073328 2.091481 3.481526 4.340106 4.034696 8 H 2.069719 1.076131 2.208693 3.133323 3.151829 9 H 3.865658 3.151907 3.135275 2.208603 1.076130 10 H 3.435838 3.624570 3.534081 2.750645 2.092035 11 H 3.951237 4.034580 4.338641 3.481741 2.091416 12 H 1.074895 2.091981 2.750028 3.537432 3.624613 13 H 3.304087 2.132958 1.083428 2.191414 3.316390 14 H 2.660487 2.126120 1.083145 2.180959 3.296864 15 H 3.851693 3.299924 2.180885 1.083149 2.126404 16 H 4.329086 3.313335 2.191502 1.083410 2.132811 6 7 8 9 10 6 C 0.000000 7 H 3.952311 0.000000 8 H 3.866682 2.413457 0.000000 9 H 2.069592 4.358035 3.116667 0.000000 10 H 1.074903 4.061113 4.352311 3.039944 0.000000 11 H 1.073329 4.227478 4.359701 2.413175 1.824261 12 H 3.434656 1.824254 3.039991 4.351331 3.111323 13 H 4.329788 4.188782 2.425300 3.609616 4.549805 14 H 3.844797 3.718470 3.033353 4.029196 3.652142 15 H 2.662304 4.838559 4.029829 3.032757 2.520795 16 H 3.304998 5.215822 3.602961 2.423799 3.688226 11 12 13 14 15 11 H 0.000000 12 H 4.058237 0.000000 13 H 5.217733 3.686304 0.000000 14 H 4.831697 2.517631 1.743233 0.000000 15 H 3.719990 3.661384 2.862428 2.258055 0.000000 16 H 4.189242 4.551967 2.286715 2.865500 1.743194 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): 4.7817119 2.8909218 2.0653690 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 222.8193838201 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= 8.05D-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\boat guess\Boat_TS_QST2_Altered_Geometry_IRC.chk" B after Tr= 0.000000 -0.000064 -0.000102 Rot= 1.000000 0.000048 -0.000003 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=4723539. 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. DSYEVD-2 returned Info= 112 IAlg= 4 N= 74 NDim= 74 NE2= 3574890 trying DSYEV. SCF Done: E(RHF) = -231.678465058 A.U. after 10 cycles NFock= 10 Conv=0.26D-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=4699662. 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 3.96D-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 1.10D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-05 5.92D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.04D-07 3.97D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.35D-10 3.46D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.82D-12 2.44D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.49D-15 1.50D-08. 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 0.003483517 -0.001078108 0.000052468 2 6 -0.000106278 0.000559719 0.000219365 3 6 -0.000053551 0.000547785 -0.000271561 4 6 0.000047929 0.000527563 -0.000227102 5 6 0.000112140 0.000572561 0.000218994 6 6 -0.003483150 -0.001077318 0.000012665 7 1 0.000302423 -0.000086446 0.000024981 8 1 -0.000288652 0.000134004 -0.000100537 9 1 0.000291259 0.000138017 -0.000102543 10 1 -0.000598232 -0.000196143 0.000139090 11 1 -0.000301221 -0.000083900 0.000019570 12 1 0.000595899 -0.000193635 0.000140412 13 1 0.000002316 0.000032306 -0.000053820 14 1 0.000001092 0.000090150 -0.000016937 15 1 -0.000006468 0.000081579 -0.000012383 16 1 0.000000978 0.000031864 -0.000042662 ------------------------------------------------------------------- Cartesian Forces: Max 0.003483517 RMS 0.000781779 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 = 0.000000211 at pt 73 Maximum DWI gradient std dev = 0.032881056 at pt 72 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 = 0.29049 NET REACTION COORDINATE UP TO THIS POINT = 7.84099 # 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 1.737281 1.137444 -0.196794 2 6 0 1.406212 0.037985 0.444626 3 6 0 0.791163 -1.174289 -0.213324 4 6 0 -0.794948 -1.173347 -0.210871 5 6 0 -1.406480 0.042798 0.443372 6 6 0 -1.733236 1.142003 -0.200663 7 1 0 2.141342 1.991540 0.312409 8 1 0 1.534021 -0.012940 1.511976 9 1 0 -1.535343 -0.005161 1.510733 10 1 0 -1.600724 1.237278 -1.263148 11 1 0 -2.134713 1.998536 0.306490 12 1 0 1.605901 1.235346 -1.259170 13 1 0 1.141790 -2.072095 0.281693 14 1 0 1.125979 -1.225231 -1.242153 15 1 0 -1.132899 -1.229016 -1.238433 16 1 0 -1.145248 -2.068207 0.289637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315232 0.000000 3 C 2.497903 1.510229 0.000000 4 C 3.428138 2.596557 1.586113 0.000000 5 C 3.389880 2.812696 2.596571 1.510301 0.000000 6 C 3.470522 3.389895 3.426071 2.498266 1.315220 7 H 1.073328 2.091477 3.481645 4.348808 4.049912 8 H 2.069926 1.076181 2.208445 3.120712 3.129148 9 H 3.864098 3.129088 3.122797 2.208339 1.076181 10 H 3.505618 3.660118 3.555124 2.750941 2.092062 11 H 3.998388 4.049814 4.347157 3.481877 2.091405 12 H 1.074936 2.092001 2.750260 3.558765 3.659953 13 H 3.299196 2.132815 1.083530 2.191192 3.315507 14 H 2.654939 2.125904 1.083137 2.180871 3.295791 15 H 3.863040 3.299252 2.180793 1.083141 2.126223 16 H 4.338408 3.312101 2.191289 1.083509 2.132654 6 7 8 9 10 6 C 0.000000 7 H 3.999664 0.000000 8 H 3.865488 2.413657 0.000000 9 H 2.069788 4.352104 3.069374 0.000000 10 H 1.074947 4.129691 4.369323 3.040123 0.000000 11 H 1.073329 4.276065 4.354175 2.413348 1.824396 12 H 3.504138 1.824386 3.040170 4.367909 3.206628 13 H 4.339224 4.184874 2.430547 3.598582 4.567260 14 H 3.855336 3.714195 3.036672 4.018655 3.674140 15 H 2.656897 4.847448 4.019459 3.036066 2.510394 16 H 3.300238 5.223384 3.591200 2.428870 3.680330 11 12 13 14 15 11 H 0.000000 12 H 4.126250 0.000000 13 H 5.225526 3.678155 0.000000 14 H 4.839740 2.507002 1.743426 0.000000 15 H 3.715845 3.684364 2.862827 2.258884 0.000000 16 H 4.185417 4.569582 2.287055 2.866262 1.743385 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): 4.8091382 2.8521267 2.0522912 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 222.5843381195 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= 8.07D-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\boat guess\Boat_TS_QST2_Altered_Geometry_IRC.chk" B after Tr= 0.000000 -0.000062 -0.000081 Rot= 1.000000 0.000065 -0.000004 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. DSYEVD-2 returned Info= 112 IAlg= 4 N= 74 NDim= 74 NE2= 3574890 trying DSYEV. SCF Done: E(RHF) = -231.678984707 A.U. after 10 cycles NFock= 10 Conv=0.27D-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= 4.07D-02 3.90D-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 1.10D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.68D-06 5.97D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.73D-08 3.97D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.00D-10 3.48D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.67D-12 2.41D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.11D-15 1.46D-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 0.003183660 -0.001052419 0.000082350 2 6 -0.000147144 0.000575229 0.000174139 3 6 -0.000051406 0.000505350 -0.000264318 4 6 0.000044867 0.000483791 -0.000214960 5 6 0.000155171 0.000591404 0.000173847 6 6 -0.003184403 -0.001054013 0.000038395 7 1 0.000271697 -0.000078996 0.000025148 8 1 -0.000278873 0.000138965 -0.000128378 9 1 0.000282307 0.000143931 -0.000131711 10 1 -0.000559880 -0.000198589 0.000168517 11 1 -0.000270332 -0.000076257 0.000019020 12 1 0.000556780 -0.000195169 0.000168791 13 1 0.000002664 0.000031266 -0.000048368 14 1 0.000002167 0.000081978 -0.000015777 15 1 -0.000008213 0.000072644 -0.000010653 16 1 0.000000940 0.000030883 -0.000036042 ------------------------------------------------------------------- Cartesian Forces: Max 0.003184403 RMS 0.000722656 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 = 0.000000204 at pt 74 Maximum DWI gradient std dev = 0.038477226 at pt 72 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 = 0.29050 NET REACTION COORDINATE UP TO THIS POINT = 8.13150 # 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 1.761549 1.131199 -0.196288 2 6 0 1.404290 0.040571 0.446216 3 6 0 0.790755 -1.170464 -0.215318 4 6 0 -0.794599 -1.169696 -0.212465 5 6 0 -1.404486 0.045508 0.444953 6 6 0 -1.757517 1.135752 -0.200508 7 1 0 2.165078 1.984332 0.314950 8 1 0 1.509670 -0.004041 1.516332 9 1 0 -1.510690 0.004226 1.515123 10 1 0 -1.648896 1.223858 -1.266342 11 1 0 -2.158301 1.991537 0.308454 12 1 0 1.653822 1.222256 -1.261952 13 1 0 1.142163 -2.069214 0.277652 14 1 0 1.126226 -1.218132 -1.244081 15 1 0 -1.133707 -1.222823 -1.239770 16 1 0 -1.145254 -2.065257 0.286758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315263 0.000000 3 C 2.498090 1.510185 0.000000 4 C 3.439225 2.594941 1.585356 0.000000 5 C 3.407887 2.808780 2.594923 1.510259 0.000000 6 C 3.519071 3.408034 3.436937 2.498488 1.315250 7 H 1.073329 2.091468 3.481764 4.357263 4.064200 8 H 2.070093 1.076217 2.208165 3.107594 3.105255 9 H 3.860900 3.104995 3.109819 2.208040 1.076219 10 H 3.575575 3.695263 3.576216 2.751287 2.092075 11 H 4.044770 4.064148 4.355401 3.482015 2.091387 12 H 1.074958 2.092005 2.750534 3.580171 3.694795 13 H 3.294071 2.132678 1.083633 2.190980 3.314432 14 H 2.649691 2.125737 1.083128 2.180859 3.294560 15 H 3.874633 3.298506 2.180779 1.083132 2.126095 16 H 4.347432 3.310605 2.191087 1.083610 2.132500 6 7 8 9 10 6 C 0.000000 7 H 4.046299 0.000000 8 H 3.862794 2.413816 0.000000 9 H 2.069943 4.344250 3.020371 0.000000 10 H 1.074972 4.198239 4.384923 3.040255 0.000000 11 H 1.073330 4.323390 4.346874 2.413474 1.824502 12 H 3.573707 1.824489 3.040304 4.382908 3.302722 13 H 4.348400 4.180787 2.436048 3.587216 4.584566 14 H 3.865978 3.710197 3.039889 4.007580 3.696635 15 H 2.651807 4.856437 4.008612 3.039277 2.500474 16 H 3.295262 5.230512 3.578978 2.434171 3.672063 11 12 13 14 15 11 H 0.000000 12 H 4.194073 0.000000 13 H 5.232945 3.669598 0.000000 14 H 4.847727 2.496832 1.743636 0.000000 15 H 3.711994 3.707994 2.863308 2.259942 0.000000 16 H 4.181425 4.587054 2.287438 2.867178 1.743593 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): 4.8380416 2.8147047 2.0395216 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 222.3656386943 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= 8.09D-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\boat guess\Boat_TS_QST2_Altered_Geometry_IRC.chk" B after Tr= 0.000000 -0.000065 -0.000060 Rot= 1.000000 0.000079 -0.000005 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=4723479. 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) = -231.679466830 A.U. after 10 cycles NFock= 10 Conv=0.28D-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=4699578. 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 3.86D-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 1.10D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.50D-06 6.01D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.10D-08 3.95D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.64D-10 3.46D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.52D-12 2.49D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.74D-15 1.42D-08. InvSVY: IOpt=1 It= 1 EMax= 5.55D-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 0.002918661 -0.001022334 0.000110604 2 6 -0.000152166 0.000580838 0.000127069 3 6 -0.000049083 0.000469871 -0.000252919 4 6 0.000041614 0.000446722 -0.000197614 5 6 0.000162666 0.000601375 0.000126580 6 6 -0.002920756 -0.001026511 0.000061748 7 1 0.000247633 -0.000073530 0.000025017 8 1 -0.000260151 0.000139756 -0.000149409 9 1 0.000264445 0.000145906 -0.000154470 10 1 -0.000518559 -0.000197253 0.000191269 11 1 -0.000246132 -0.000070519 0.000018034 12 1 0.000514653 -0.000192760 0.000190145 13 1 0.000002650 0.000030370 -0.000043137 14 1 0.000002531 0.000074126 -0.000014694 15 1 -0.000009352 0.000063835 -0.000008839 16 1 0.000001345 0.000030110 -0.000029384 ------------------------------------------------------------------- Cartesian Forces: Max 0.002920756 RMS 0.000669695 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 = 0.000000198 at pt 74 Maximum DWI gradient std dev = 0.043525403 at pt 71 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 = 0.29051 NET REACTION COORDINATE UP TO THIS POINT = 8.42201 # 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 1.785683 1.124753 -0.195511 2 6 0 1.402251 0.043344 0.447542 3 6 0 0.790338 -1.166605 -0.217366 4 6 0 -0.794254 -1.166039 -0.214025 5 6 0 -1.402346 0.048450 0.446264 6 6 0 -1.781681 1.129282 -0.200151 7 1 0 2.188566 1.977001 0.317710 8 1 0 1.485168 0.005463 1.519913 9 1 0 -1.485773 0.014373 1.518727 10 1 0 -1.697199 1.209683 -1.268784 11 1 0 -2.181613 1.984453 0.310513 12 1 0 1.701770 1.208534 -1.263913 13 1 0 1.142556 -2.066166 0.273774 14 1 0 1.126486 -1.211222 -1.246035 15 1 0 -1.134654 -1.217004 -1.241004 16 1 0 -1.145208 -2.062110 0.284293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315288 0.000000 3 C 2.498301 1.510137 0.000000 4 C 3.450238 2.593244 1.584596 0.000000 5 C 3.425467 2.804602 2.593188 1.510212 0.000000 6 C 3.567369 3.425812 3.447705 2.498740 1.315273 7 H 1.073331 2.091453 3.481897 4.365623 4.078048 8 H 2.070217 1.076239 2.207866 3.094306 3.080959 9 H 3.856679 3.080415 3.096677 2.207714 1.076243 10 H 3.645489 3.729975 3.597230 2.751705 2.092078 11 H 4.090792 4.078084 4.363521 3.482170 2.091362 12 H 1.074962 2.091998 2.750864 3.601527 3.729079 13 H 3.288739 2.132526 1.083737 2.190755 3.313288 14 H 2.644791 2.125602 1.083119 2.180901 3.293272 15 H 3.886547 3.297810 2.180819 1.083123 2.126007 16 H 4.356194 3.308948 2.190875 1.083713 2.132327 6 7 8 9 10 6 C 0.000000 7 H 4.092635 0.000000 8 H 3.859260 2.413922 0.000000 9 H 2.070054 4.335333 2.970954 0.000000 10 H 1.074979 4.266721 4.399368 3.040343 0.000000 11 H 1.073332 4.370191 4.338702 2.413543 1.824584 12 H 3.643117 1.824567 3.040392 4.396536 3.398972 13 H 4.357367 4.176514 2.441699 3.575844 4.601617 14 H 3.876760 3.706492 3.042934 3.996234 3.719475 15 H 2.647089 4.865701 3.997569 3.042316 2.491193 16 H 3.290101 5.237326 3.566580 2.439588 3.663520 11 12 13 14 15 11 H 0.000000 12 H 4.261635 0.000000 13 H 5.240130 3.660719 0.000000 14 H 4.855790 2.487266 1.743848 0.000000 15 H 3.708458 3.732166 2.863793 2.261153 0.000000 16 H 4.177259 4.604274 2.287791 2.868189 1.743803 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): 4.8686019 2.7782110 2.0268327 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 222.1577248586 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= 8.10D-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\boat guess\Boat_TS_QST2_Altered_Geometry_IRC.chk" B after Tr= 0.000000 -0.000073 -0.000040 Rot= 1.000000 0.000091 -0.000006 -0.000001 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=4723311. 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. DSYEVD-2 returned Info= 112 IAlg= 4 N= 74 NDim= 74 NE2= 3574890 trying DSYEV. SCF Done: E(RHF) = -231.679913462 A.U. after 10 cycles NFock= 10 Conv=0.29D-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=4699366. 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= 4.09D-02 3.83D-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 1.10D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.44D-06 6.04D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.50D-08 3.88D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.30D-10 3.39D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.37D-12 2.53D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.36D-15 1.37D-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 0.002678234 -0.000987806 0.000136543 2 6 -0.000128840 0.000576992 0.000080306 3 6 -0.000046303 0.000440229 -0.000238988 4 6 0.000037827 0.000415064 -0.000176275 5 6 0.000142120 0.000603089 0.000079315 6 6 -0.002681850 -0.000994928 0.000081816 7 1 0.000228375 -0.000069483 0.000024956 8 1 -0.000234682 0.000136899 -0.000162888 9 1 0.000239856 0.000144509 -0.000170123 10 1 -0.000474762 -0.000192666 0.000206670 11 1 -0.000226763 -0.000066097 0.000016953 12 1 0.000470035 -0.000186897 0.000203761 13 1 0.000002414 0.000029520 -0.000038423 14 1 0.000002229 0.000066821 -0.000013770 15 1 -0.000009972 0.000055302 -0.000006971 16 1 0.000002084 0.000029451 -0.000022883 ------------------------------------------------------------------- Cartesian Forces: Max 0.002681850 RMS 0.000620750 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 = 0.000000192 at pt 37 Maximum DWI gradient std dev = 0.047860606 at pt 48 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 = 0.29052 NET REACTION COORDINATE UP TO THIS POINT = 8.71253 # 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 1.809764 1.118114 -0.194464 2 6 0 1.400311 0.046262 0.448589 3 6 0 0.789916 -1.162672 -0.219451 4 6 0 -0.793920 -1.162347 -0.215509 5 6 0 -1.400262 0.051597 0.447287 6 6 0 -1.805814 1.122598 -0.199613 7 1 0 2.212133 1.969458 0.320661 8 1 0 1.461113 0.015384 1.522674 9 1 0 -1.461154 0.025145 1.521489 10 1 0 -1.745365 1.194874 -1.270449 11 1 0 -2.204972 1.977206 0.312600 12 1 0 1.749450 1.194337 -1.265012 13 1 0 1.142950 -2.062949 0.270022 14 1 0 1.126701 -1.204473 -1.248022 15 1 0 -1.135720 -1.211594 -1.242097 16 1 0 -1.145069 -2.058752 0.282295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315309 0.000000 3 C 2.498540 1.510093 0.000000 4 C 3.461230 2.591604 1.583841 0.000000 5 C 3.442902 2.800578 2.591500 1.510168 0.000000 6 C 3.615584 3.443530 3.458420 2.499031 1.315293 7 H 1.073332 2.091436 3.482049 4.374018 4.091897 8 H 2.070298 1.076247 2.207560 3.081153 3.056998 9 H 3.852010 3.056066 3.083684 2.207375 1.076252 10 H 3.715182 3.764263 3.618048 2.752205 2.092079 11 H 4.136817 4.092078 4.371644 3.482349 2.091332 12 H 1.074951 2.091986 2.751254 3.622727 3.762780 13 H 3.283222 2.132344 1.083842 2.190499 3.312198 14 H 2.640259 2.125485 1.083110 2.180973 3.292009 15 H 3.898840 3.297283 2.180888 1.083114 2.125948 16 H 4.364724 3.307218 2.190634 1.083816 2.132116 6 7 8 9 10 6 C 0.000000 7 H 4.139052 0.000000 8 H 3.855516 2.413975 0.000000 9 H 2.070118 4.326127 2.922284 0.000000 10 H 1.074973 4.335135 4.412962 3.040388 0.000000 11 H 1.073333 4.417118 4.330497 2.413549 1.824644 12 H 3.712158 1.824622 3.040438 4.409034 3.494819 13 H 4.366173 4.172053 2.447413 3.564781 4.618313 14 H 3.887681 3.703075 3.045757 3.984865 3.742476 15 H 2.642774 4.875390 3.986600 3.045134 2.482652 16 H 3.284784 5.243925 3.554260 2.445023 3.654784 11 12 13 14 15 11 H 0.000000 12 H 4.328879 0.000000 13 H 5.247213 3.651586 0.000000 14 H 4.864017 2.478385 1.744048 0.000000 15 H 3.705243 3.756759 2.864201 2.262440 0.000000 16 H 4.172921 4.621146 2.288055 2.869251 1.744000 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): 4.9009895 2.7422572 2.0140307 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 221.9554744961 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= 8.12D-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\boat guess\Boat_TS_QST2_Altered_Geometry_IRC.chk" B after Tr= 0.000000 -0.000086 -0.000022 Rot= 1.000000 0.000102 -0.000007 -0.000001 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=4723311. 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) = -231.680325808 A.U. after 10 cycles NFock= 10 Conv=0.29D-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=4699366. 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 3.79D-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 1.09D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.38D-06 6.07D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.93D-08 3.96D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.95D-10 3.28D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.21D-12 2.54D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.95D-15 1.32D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002454417 -0.000948797 0.000159621 2 6 -0.000085149 0.000564344 0.000036082 3 6 -0.000043036 0.000415281 -0.000224187 4 6 0.000033370 0.000387429 -0.000152027 5 6 0.000101542 0.000597456 0.000034263 6 6 -0.002459638 -0.000959440 0.000097701 7 1 0.000212290 -0.000066438 0.000025137 8 1 -0.000204861 0.000131008 -0.000168868 9 1 0.000210930 0.000140426 -0.000178805 10 1 -0.000429375 -0.000185469 0.000214796 11 1 -0.000210582 -0.000062537 0.000015901 12 1 0.000423824 -0.000178151 0.000209646 13 1 0.000002088 0.000028631 -0.000034488 14 1 0.000001322 0.000060279 -0.000013072 15 1 -0.000010206 0.000047148 -0.000005045 16 1 0.000003064 0.000028830 -0.000016656 ------------------------------------------------------------------- Cartesian Forces: Max 0.002459638 RMS 0.000574385 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 = 0.000000186 at pt 37 Maximum DWI gradient std dev = 0.051498622 at pt 36 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 = 0.29052 NET REACTION COORDINATE UP TO THIS POINT = 9.00305 # 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 1.833856 1.111291 -0.193152 2 6 0 1.398656 0.049280 0.449363 3 6 0 0.789490 -1.158624 -0.221573 4 6 0 -0.793604 -1.158590 -0.216870 5 6 0 -1.398414 0.054927 0.448021 6 6 0 -1.829985 1.115702 -0.198930 7 1 0 2.236046 1.961620 0.323790 8 1 0 1.438015 0.025535 1.524622 9 1 0 -1.437305 0.036434 1.523408 10 1 0 -1.793166 1.179520 -1.271358 11 1 0 -2.228634 1.969730 0.314648 12 1 0 1.796594 1.179812 -1.265247 13 1 0 1.143337 -2.059566 0.266321 14 1 0 1.126804 -1.197815 -1.250065 15 1 0 -1.136901 -1.206620 -1.243009 16 1 0 -1.144794 -2.055170 0.280815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315329 0.000000 3 C 2.498804 1.510056 0.000000 4 C 3.472242 2.590139 1.583102 0.000000 5 C 3.460430 2.797076 2.589978 1.510131 0.000000 6 C 3.663848 3.461454 3.469110 2.499362 1.315311 7 H 1.073333 2.091419 3.482221 4.382556 4.106118 8 H 2.070339 1.076242 2.207265 3.068399 3.034017 9 H 3.847388 3.032559 3.071114 2.207034 1.076249 10 H 3.784504 3.798164 3.638554 2.752785 2.092081 11 H 4.183134 4.106521 4.379864 3.482558 2.091298 12 H 1.074929 2.091972 2.751690 3.643672 3.795883 13 H 3.277539 2.132117 1.083949 2.190199 3.311282 14 H 2.636088 2.125372 1.083103 2.181054 3.290833 15 H 3.911561 3.297038 2.180968 1.083107 2.125905 16 H 4.373039 3.305489 2.190352 1.083919 2.131851 6 7 8 9 10 6 C 0.000000 7 H 4.185860 0.000000 8 H 3.852132 2.413975 0.000000 9 H 2.070136 4.317283 2.875341 0.000000 10 H 1.074956 4.403490 4.426027 3.040394 0.000000 11 H 1.073335 4.464697 4.322991 2.413491 1.824686 12 H 3.780638 1.824659 3.040445 4.420635 3.589765 13 H 4.374864 4.167403 2.453121 3.554321 4.634564 14 H 3.898698 3.699928 3.048333 3.973686 3.765421 15 H 2.638872 4.885629 3.975951 3.047702 2.474904 16 H 3.279340 5.250383 3.542216 2.450389 3.645936 11 12 13 14 15 11 H 0.000000 12 H 4.395737 0.000000 13 H 5.254308 3.642254 0.000000 14 H 4.872436 2.470215 1.744224 0.000000 15 H 3.702347 3.781659 2.864452 2.263733 0.000000 16 H 4.168414 4.637584 2.288181 2.870332 1.744173 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): 4.9353516 2.7065367 2.0009676 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 221.7545229102 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= 8.13D-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\boat guess\Boat_TS_QST2_Altered_Geometry_IRC.chk" B after Tr= -0.000001 -0.000102 -0.000006 Rot= 1.000000 0.000109 -0.000009 -0.000001 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=4723238. 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) = -231.680704689 A.U. after 10 cycles NFock= 10 Conv=0.28D-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=4699265. 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 3.77D-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 1.09D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.32D-06 6.09D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.38D-08 4.10D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.62D-10 3.11D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.17D-12 2.53D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.87D-15 1.25D-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 0.002241508 -0.000905314 0.000179614 2 6 -0.000029163 0.000543723 -0.000003628 3 6 -0.000039437 0.000393904 -0.000210182 4 6 0.000028243 0.000362347 -0.000125698 5 6 0.000049075 0.000585705 -0.000006617 6 6 -0.002248326 -0.000920339 0.000108625 7 1 0.000198001 -0.000064108 0.000025594 8 1 -0.000173058 0.000122723 -0.000168003 9 1 0.000180062 0.000134412 -0.000181322 10 1 -0.000383540 -0.000176364 0.000216352 11 1 -0.000196197 -0.000059490 0.000014836 12 1 0.000377158 -0.000167120 0.000208382 13 1 0.000001794 0.000027641 -0.000031561 14 1 -0.000000117 0.000054687 -0.000012655 15 1 -0.000010222 0.000039403 -0.000003009 16 1 0.000004219 0.000028191 -0.000010727 ------------------------------------------------------------------- Cartesian Forces: Max 0.002248326 RMS 0.000529735 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 = 0.000000178 at pt 74 Maximum DWI gradient std dev = 0.054537376 at pt 71 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 = 0.29051 NET REACTION COORDINATE UP TO THIS POINT = 9.29356 # 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 1.857997 1.104290 -0.191575 2 6 0 1.397445 0.052350 0.449877 3 6 0 0.789061 -1.154417 -0.223749 4 6 0 -0.793315 -1.154746 -0.218059 5 6 0 -1.396936 0.058426 0.448476 6 6 0 -1.854241 1.108590 -0.198147 7 1 0 2.260502 1.953411 0.327107 8 1 0 1.416291 0.035734 1.525808 9 1 0 -1.414578 0.048168 1.524516 10 1 0 -1.840415 1.163676 -1.271579 11 1 0 -2.252780 1.961978 0.316583 12 1 0 1.842960 1.165099 -1.264648 13 1 0 1.143727 -2.056030 0.262545 14 1 0 1.126717 -1.191139 -1.252213 15 1 0 -1.138211 -1.202118 -1.243688 16 1 0 -1.144335 -2.051354 0.279923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315351 0.000000 3 C 2.499083 1.510029 0.000000 4 C 3.483303 2.588947 1.582387 0.000000 5 C 3.478230 2.794388 2.588717 1.510104 0.000000 6 C 3.712246 3.479804 3.479785 2.499730 1.315330 7 H 1.073335 2.091405 3.482409 4.391315 4.120990 8 H 2.070344 1.076224 2.206994 3.056252 3.012541 9 H 3.843190 3.010372 3.059193 2.206703 1.076233 10 H 3.853334 3.831735 3.658640 2.753435 2.092090 11 H 4.229933 4.121721 4.388243 3.482793 2.091262 12 H 1.074899 2.091959 2.752150 3.664284 3.828374 13 H 3.271702 2.131838 1.084056 2.189846 3.310659 14 H 2.632246 2.125246 1.083097 2.181129 3.289769 15 H 3.924757 3.297180 2.181038 1.083102 2.125871 16 H 4.381141 3.303800 2.190023 1.084023 2.131522 6 7 8 9 10 6 C 0.000000 7 H 4.233288 0.000000 8 H 3.849600 2.413932 0.000000 9 H 2.070112 4.309287 2.830896 0.000000 10 H 1.074933 4.471801 4.438892 3.040368 0.000000 11 H 1.073336 4.513302 4.316795 2.413370 1.824716 12 H 3.848365 1.824681 3.040421 4.431538 3.683382 13 H 4.383477 4.162569 2.458780 3.544734 4.650285 14 H 3.909722 3.697015 3.050651 3.962863 3.788061 15 H 2.635380 4.896530 3.965837 3.050007 2.467965 16 H 3.273800 5.256737 3.530576 2.455612 3.637046 11 12 13 14 15 11 H 0.000000 12 H 4.462106 0.000000 13 H 5.261518 3.632757 0.000000 14 H 4.881011 2.462726 1.744368 0.000000 15 H 3.699759 3.806775 2.864462 2.264970 0.000000 16 H 4.163752 4.653515 2.288132 2.871426 1.744313 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): 4.9718007 2.6708409 1.9875474 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 221.5514937091 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= 8.15D-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\boat guess\Boat_TS_QST2_Altered_Geometry_IRC.chk" B after Tr= -0.000002 -0.000120 0.000008 Rot= 1.000000 0.000115 -0.000012 -0.000002 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=4723223. 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) = -231.681050857 A.U. after 10 cycles NFock= 10 Conv=0.28D-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=4699244. 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= 4.11D-02 3.77D-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 1.08D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.25D-06 6.10D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.87D-08 4.24D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.30D-10 3.10D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.18D-12 2.50D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.83D-15 1.21D-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 0.002035847 -0.000857458 0.000196748 2 6 0.000031480 0.000516082 -0.000037357 3 6 -0.000035797 0.000375062 -0.000198654 4 6 0.000022516 0.000338284 -0.000097728 5 6 -0.000007485 0.000569449 -0.000041889 6 6 -0.002044174 -0.000878142 0.000113959 7 1 0.000184418 -0.000062301 0.000026299 8 1 -0.000141420 0.000112656 -0.000161381 9 1 0.000149447 0.000127263 -0.000179040 10 1 -0.000338484 -0.000166096 0.000212606 11 1 -0.000182499 -0.000056668 0.000013606 12 1 0.000331242 -0.000154386 0.000201006 13 1 0.000001639 0.000026521 -0.000029855 14 1 -0.000002039 0.000050212 -0.000012568 15 1 -0.000010216 0.000032000 -0.000000751 16 1 0.000005524 0.000027523 -0.000005002 ------------------------------------------------------------------- Cartesian Forces: Max 0.002044174 RMS 0.000486361 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 = 0.000000173 at pt 37 Maximum DWI gradient std dev = 0.057000490 at pt 71 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 = 0.29051 NET REACTION COORDINATE UP TO THIS POINT = 9.58407 # 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 1.882193 1.097125 -0.189726 2 6 0 1.396792 0.055421 0.450159 3 6 0 0.788625 -1.150005 -0.226020 4 6 0 -0.793065 -1.150807 -0.219016 5 6 0 -1.395920 0.062091 0.448669 6 6 0 -1.878599 1.101257 -0.197325 7 1 0 2.285621 1.944771 0.330654 8 1 0 1.396250 0.045791 1.526313 9 1 0 -1.393187 0.060334 1.524873 10 1 0 -1.886982 1.147353 -1.271211 11 1 0 -2.277498 1.953929 0.318315 12 1 0 1.888333 1.150341 -1.263254 13 1 0 1.144147 -2.052363 0.258505 14 1 0 1.126342 -1.184285 -1.254544 15 1 0 -1.139695 -1.198156 -1.244057 16 1 0 -1.143637 -2.047289 0.279734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315376 0.000000 3 C 2.499360 1.510012 0.000000 4 C 3.494432 2.588098 1.581705 0.000000 5 C 3.496408 2.792720 2.587783 1.510086 0.000000 6 C 3.760802 3.498742 3.490429 2.500130 1.315353 7 H 1.073337 2.091398 3.482603 4.400346 4.136684 8 H 2.070322 1.076197 2.206764 3.044851 2.992958 9 H 3.839648 2.989818 3.048089 2.206390 1.076209 10 H 3.921583 3.865049 3.678199 2.754144 2.092109 11 H 4.277295 4.137889 4.396797 3.483053 2.091225 12 H 1.074864 2.091948 2.752599 3.684509 3.860218 13 H 3.265715 2.131505 1.084163 2.189434 3.310441 14 H 2.628684 2.125095 1.083093 2.181183 3.288798 15 H 3.938494 3.297816 2.181086 1.083099 2.125840 16 H 4.389006 3.302152 2.189644 1.084127 2.131119 6 7 8 9 10 6 C 0.000000 7 H 4.281473 0.000000 8 H 3.848322 2.413858 0.000000 9 H 2.070052 4.302429 2.789475 0.000000 10 H 1.074907 4.540095 4.451875 3.040317 0.000000 11 H 1.073338 4.563145 4.312387 2.413191 1.824736 12 H 3.915149 1.824692 3.040372 4.441862 3.775324 13 H 4.392050 4.157553 2.464375 3.536275 4.665400 14 H 3.920598 3.694290 3.052721 3.952500 3.810110 15 H 2.632286 4.908207 3.956435 3.052053 2.461826 16 H 3.268195 5.262978 3.519370 2.460633 3.628185 11 12 13 14 15 11 H 0.000000 12 H 4.527832 0.000000 13 H 5.268929 3.623103 0.000000 14 H 4.889622 2.455847 1.744475 0.000000 15 H 3.697465 3.832070 2.864140 2.266104 0.000000 16 H 4.158951 4.668885 2.287888 2.872558 1.744415 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): 5.0104075 2.6350652 1.9737285 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 221.3441513300 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= 8.16D-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\boat guess\Boat_TS_QST2_Altered_Geometry_IRC.chk" B after Tr= -0.000003 -0.000139 0.000019 Rot= 1.000000 0.000119 -0.000016 -0.000003 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=4723047. 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) = -231.681365179 A.U. after 10 cycles NFock= 10 Conv=0.28D-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=4699008. 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= 4.11D-02 4.00D-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 1.07D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.18D-06 6.11D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.39D-08 4.37D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.18D-10 3.28D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.19D-12 2.44D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.75D-15 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 0.001835493 -0.000805425 0.000211801 2 6 0.000090234 0.000482340 -0.000064293 3 6 -0.000032504 0.000357916 -0.000191375 4 6 0.000016261 0.000313664 -0.000067973 5 6 -0.000061298 0.000550716 -0.000070808 6 6 -0.001845182 -0.000833684 0.000113140 7 1 0.000170773 -0.000060904 0.000027226 8 1 -0.000111658 0.000101317 -0.000150315 9 1 0.000120874 0.000119792 -0.000173760 10 1 -0.000295346 -0.000155430 0.000205305 11 1 -0.000168701 -0.000053797 0.000011989 12 1 0.000287171 -0.000140449 0.000188845 13 1 0.000001714 0.000025294 -0.000029618 14 1 -0.000004448 0.000047019 -0.000012849 15 1 -0.000010401 0.000024751 0.000001944 16 1 0.000007018 0.000026880 0.000000741 ------------------------------------------------------------------- Cartesian Forces: Max 0.001845182 RMS 0.000444118 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 = 0.000000209 at pt 37 Maximum DWI gradient std dev = 0.059152480 at pt 71 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 = 0.29051 NET REACTION COORDINATE UP TO THIS POINT = 9.87457 # 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 1.906422 1.089811 -0.187572 2 6 0 1.396774 0.058430 0.450242 3 6 0 0.788171 -1.145344 -0.228466 4 6 0 -0.792866 -1.146784 -0.219654 5 6 0 -1.395398 0.065942 0.448620 6 6 0 -1.903053 1.093692 -0.196546 7 1 0 2.311449 1.935645 0.334517 8 1 0 1.378108 0.055495 1.526239 9 1 0 -1.373189 0.072998 1.524546 10 1 0 -1.932805 1.130497 -1.270385 11 1 0 -2.302786 1.945596 0.319723 12 1 0 1.932514 1.135696 -1.261101 13 1 0 1.144659 -2.048599 0.253914 14 1 0 1.125543 -1.177022 -1.257185 15 1 0 -1.141453 -1.194871 -1.243997 16 1 0 -1.142623 -2.042954 0.280452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315407 0.000000 3 C 2.499615 1.510005 0.000000 4 C 3.505645 2.587630 1.581063 0.000000 5 C 3.514977 2.792183 2.587206 1.510079 0.000000 6 C 3.809488 3.518376 3.500998 2.500556 1.315380 7 H 1.073340 2.091401 3.482789 4.409677 4.153255 8 H 2.070283 1.076162 2.206587 3.034262 2.975518 9 H 3.836809 2.971033 3.037908 2.206100 1.076178 10 H 3.989211 3.898203 3.697128 2.754905 2.092142 11 H 4.325176 4.155139 4.405501 3.483331 2.091188 12 H 1.074826 2.091940 2.752998 3.704325 3.891339 13 H 3.259572 2.131122 1.084272 2.188960 3.310754 14 H 2.625334 2.124904 1.083091 2.181210 3.287838 15 H 3.952891 3.299062 2.181102 1.083099 2.125815 16 H 4.396583 3.300482 2.189216 1.084231 2.130638 6 7 8 9 10 6 C 0.000000 7 H 4.330467 0.000000 8 H 3.848618 2.413771 0.000000 9 H 2.069959 4.296764 2.751353 0.000000 10 H 1.074881 4.608434 4.465297 3.040249 0.000000 11 H 1.073340 4.614270 4.310122 2.412959 1.824751 12 H 3.980781 1.824694 3.040306 4.451609 3.865334 13 H 4.400621 4.152361 2.469923 3.529198 4.679843 14 H 3.931093 3.691692 3.054560 3.942618 3.831228 15 H 2.629584 4.920810 3.947887 3.053854 2.456475 16 H 3.262565 5.269040 3.508498 2.465397 3.619430 11 12 13 14 15 11 H 0.000000 12 H 4.592680 0.000000 13 H 5.276628 3.613270 0.000000 14 H 4.898043 2.449466 1.744544 0.000000 15 H 3.695463 3.857604 2.863373 2.267105 0.000000 16 H 4.154040 4.683660 2.287443 2.873803 1.744475 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): 5.0511957 2.5992071 1.9595214 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 221.1314626963 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= 8.18D-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\boat guess\Boat_TS_QST2_Altered_Geometry_IRC.chk" B after Tr= -0.000005 -0.000158 0.000028 Rot= 1.000000 0.000122 -0.000022 -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=4723047. 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) = -231.681648731 A.U. after 10 cycles NFock= 10 Conv=0.30D-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=4699008. 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 3.77D-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 1.07D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.10D-06 6.11D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.95D-08 4.48D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.17D-10 3.41D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.18D-12 2.36D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.64D-15 1.24D-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 0.001639863 -0.000749384 0.000226198 2 6 0.000142310 0.000443041 -0.000084279 3 6 -0.000030026 0.000341982 -0.000190427 4 6 0.000009478 0.000286853 -0.000035447 5 6 -0.000107080 0.000531948 -0.000093367 6 6 -0.001650722 -0.000788175 0.000105450 7 1 0.000156628 -0.000059894 0.000028412 8 1 -0.000084897 0.000089012 -0.000136037 9 1 0.000095582 0.000112800 -0.000167589 10 1 -0.000255016 -0.000145124 0.000196543 11 1 -0.000154353 -0.000050589 0.000009705 12 1 0.000245774 -0.000125636 0.000173232 13 1 0.000002076 0.000024077 -0.000031240 14 1 -0.000007474 0.000045337 -0.000013499 15 1 -0.000010993 0.000017316 0.000005483 16 1 0.000008848 0.000026436 0.000006863 ------------------------------------------------------------------- Cartesian Forces: Max 0.001650722 RMS 0.000403079 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 = 0.000000199 at pt 41 Maximum DWI gradient std dev = 0.061308622 at pt 71 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 = 0.29050 NET REACTION COORDINATE UP TO THIS POINT = 10.16507 # 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 1.930622 1.082381 -0.185044 2 6 0 1.397437 0.061296 0.450164 3 6 0 0.787678 -1.140377 -0.231228 4 6 0 -0.792741 -1.142717 -0.219837 5 6 0 -1.395343 0.070027 0.448347 6 6 0 -1.927569 1.085881 -0.195923 7 1 0 2.337968 1.925980 0.338859 8 1 0 1.362018 0.064569 1.525698 9 1 0 -1.354475 0.086346 1.523591 10 1 0 -1.977903 1.112969 -1.269261 11 1 0 -2.328541 1.937037 0.320623 12 1 0 1.975295 1.121379 -1.258192 13 1 0 1.145372 -2.044792 0.248326 14 1 0 1.124111 -1.169002 -1.260345 15 1 0 -1.143669 -1.192525 -1.243302 16 1 0 -1.141174 -2.038312 0.282445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315443 0.000000 3 C 2.499822 1.510007 0.000000 4 C 3.516956 2.587553 1.580461 0.000000 5 C 3.533849 2.792794 2.586983 1.510082 0.000000 6 C 3.858209 3.538767 3.511415 2.501011 1.315411 7 H 1.073343 2.091419 3.482951 4.419320 4.170631 8 H 2.070239 1.076122 2.206479 3.024470 2.960364 9 H 3.834499 2.953962 3.028705 2.205829 1.076144 10 H 4.056234 3.931331 3.715309 2.755725 2.092195 11 H 4.373398 4.173499 4.414276 3.483628 2.091147 12 H 1.074785 2.091932 2.753295 3.723754 3.921584 13 H 3.253251 2.130700 1.084382 2.188424 3.311752 14 H 2.622109 2.124660 1.083092 2.181208 3.286711 15 H 3.968170 3.301078 2.181081 1.083103 2.125807 16 H 4.403771 3.298640 2.188747 1.084335 2.130075 6 7 8 9 10 6 C 0.000000 7 H 4.380248 0.000000 8 H 3.850772 2.413694 0.000000 9 H 2.069839 4.292083 2.716581 0.000000 10 H 1.074859 4.676941 4.479510 3.040171 0.000000 11 H 1.073343 4.666558 4.310286 2.412673 1.824764 12 H 4.045001 1.824689 3.040231 4.460603 3.953223 13 H 4.409245 4.146989 2.475483 3.523817 4.693546 14 H 3.940843 3.689149 3.056195 3.933139 3.850969 15 H 2.627287 4.934583 3.940319 3.055429 2.451923 16 H 3.256966 5.274772 3.497678 2.469840 3.610883 11 12 13 14 15 11 H 0.000000 12 H 4.656282 0.000000 13 H 5.284720 3.603195 0.000000 14 H 4.905889 2.443433 1.744577 0.000000 15 H 3.693771 3.883595 2.861996 2.267966 0.000000 16 H 4.149059 4.697828 2.286810 2.875311 1.744495 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): 5.0941337 2.5633601 1.9449848 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 220.9135732290 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= 8.20D-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\boat guess\Boat_TS_QST2_Altered_Geometry_IRC.chk" B after Tr= -0.000008 -0.000176 0.000034 Rot= 1.000000 0.000124 -0.000030 -0.000007 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=4723026. 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) = -231.681902844 A.U. after 10 cycles NFock= 10 Conv=0.35D-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=4698975. 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 3.77D-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 1.06D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.02D-06 6.11D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.84D-08 4.57D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.16D-10 3.55D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.17D-12 2.28D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.49D-15 1.24D-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 0.001449412 -0.000689159 0.000242167 2 6 0.000185115 0.000397749 -0.000097633 3 6 -0.000028924 0.000327314 -0.000198685 4 6 0.000001992 0.000256018 0.000002080 5 6 -0.000141407 0.000515999 -0.000110185 6 6 -0.001461206 -0.000743221 0.000089578 7 1 0.000141843 -0.000059399 0.000030013 8 1 -0.000061621 0.000075695 -0.000119313 9 1 0.000074214 0.000107089 -0.000162842 10 1 -0.000218040 -0.000135933 0.000188628 11 1 -0.000139316 -0.000046715 0.000006381 12 1 0.000207525 -0.000109979 0.000155108 13 1 0.000002709 0.000023194 -0.000035460 14 1 -0.000011487 0.000045567 -0.000014390 15 1 -0.000012177 0.000009160 0.000010684 16 1 0.000011368 0.000026620 0.000013869 ------------------------------------------------------------------- Cartesian Forces: Max 0.001461206 RMS 0.000363523 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 = 0.000000180 at pt 47 Maximum DWI gradient std dev = 0.063886950 at pt 71 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 = 0.29049 NET REACTION COORDINATE UP TO THIS POINT = 10.45556 # 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 1.954675 1.074892 -0.182004 2 6 0 1.398812 0.063889 0.449967 3 6 0 0.787104 -1.135030 -0.234546 4 6 0 -0.792720 -1.138698 -0.219329 5 6 0 -1.395659 0.074444 0.447856 6 6 0 -1.952076 1.077801 -0.195631 7 1 0 2.365105 1.915709 0.343969 8 1 0 1.348155 0.072577 1.524817 9 1 0 -1.336763 0.100741 1.522031 10 1 0 -2.022369 1.094506 -1.268044 11 1 0 -2.354539 1.928380 0.320710 12 1 0 2.016374 1.107736 -1.254472 13 1 0 1.146472 -2.041031 0.241005 14 1 0 1.121696 -1.159670 -1.264371 15 1 0 -1.146667 -1.191616 -1.241607 16 1 0 -1.139084 -2.033292 0.286379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315485 0.000000 3 C 2.499947 1.510017 0.000000 4 C 3.528392 2.587853 1.579902 0.000000 5 C 3.552796 2.794492 2.587075 1.510095 0.000000 6 C 3.906776 3.559953 3.521540 2.501506 1.315446 7 H 1.073347 2.091458 3.483070 4.429285 4.188603 8 H 2.070203 1.076077 2.206456 3.015389 2.947603 9 H 3.832267 2.938375 3.020514 2.205567 1.076110 10 H 4.122711 3.964620 3.732571 2.756635 2.092273 11 H 4.421594 4.192932 4.422975 3.483947 2.091098 12 H 1.074742 2.091916 2.753425 3.742858 3.950643 13 H 3.246706 2.130264 1.084496 2.187825 3.313677 14 H 2.618900 2.124345 1.083097 2.181179 3.285093 15 H 3.984739 3.304116 2.181020 1.083112 2.125839 16 H 4.410389 3.296338 2.188250 1.084439 2.129426 6 7 8 9 10 6 C 0.000000 7 H 4.430724 0.000000 8 H 3.855119 2.413654 0.000000 9 H 2.069691 4.287863 2.685067 0.000000 10 H 1.074844 4.745828 4.494979 3.040090 0.000000 11 H 1.073345 4.719719 4.313214 2.412323 1.824781 12 H 4.107387 1.824677 3.040150 4.468392 4.038787 13 H 4.418004 4.141432 2.481166 3.520606 4.706418 14 H 3.949247 3.686567 3.057660 3.923862 3.868652 15 H 2.625453 4.949956 3.933881 3.056799 2.448246 16 H 3.251490 5.279893 3.486369 2.473865 3.602713 11 12 13 14 15 11 H 0.000000 12 H 4.718001 0.000000 13 H 5.293359 3.592758 0.000000 14 H 4.912509 2.437555 1.744582 0.000000 15 H 3.692447 3.910500 2.859743 2.268703 0.000000 16 H 4.144074 4.711389 2.286020 2.877355 1.744482 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): 5.1390993 2.5277206 1.9302275 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 220.6918047257 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= 8.22D-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\boat guess\Boat_TS_QST2_Altered_Geometry_IRC.chk" B after Tr= -0.000011 -0.000192 0.000039 Rot= 1.000000 0.000125 -0.000044 -0.000010 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=4722984. 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) = -231.682129246 A.U. after 10 cycles NFock= 10 Conv=0.44D-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=4698922. 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= 4.09D-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= 1.02D-03 1.06D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.94D-06 6.11D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.77D-08 4.66D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.14D-10 3.62D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.16D-12 2.18D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.34D-15 1.22D-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 0.001265557 -0.000623639 0.000263078 2 6 0.000218246 0.000344019 -0.000104753 3 6 -0.000029931 0.000314643 -0.000220839 4 6 -0.000006703 0.000218640 0.000048747 5 6 -0.000162469 0.000506240 -0.000122236 6 6 -0.001277991 -0.000700825 0.000062831 7 1 0.000126495 -0.000059850 0.000032318 8 1 -0.000041759 0.000060755 -0.000100043 9 1 0.000056926 0.000103509 -0.000162159 10 1 -0.000184658 -0.000128657 0.000184092 11 1 -0.000123693 -0.000041799 0.000001404 12 1 0.000172586 -0.000093028 0.000134565 13 1 0.000003376 0.000023529 -0.000043799 14 1 -0.000017363 0.000048489 -0.000014914 15 1 -0.000014014 -0.000000537 0.000019351 16 1 0.000015394 0.000028513 0.000022358 ------------------------------------------------------------------- Cartesian Forces: Max 0.001277991 RMS 0.000326073 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 = 0.000000167 at pt 47 Maximum DWI gradient std dev = 0.067424574 at pt 71 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 = 0.29045 NET REACTION COORDINATE UP TO THIS POINT = 10.74601 # 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 1.978335 1.067464 -0.178202 2 6 0 1.400946 0.065977 0.449705 3 6 0 0.786374 -1.129187 -0.238836 4 6 0 -0.792854 -1.134900 -0.217708 5 6 0 -1.396174 0.079364 0.447137 6 6 0 -1.976410 1.069435 -0.195967 7 1 0 2.392699 1.904736 0.350348 8 1 0 1.336867 0.078744 1.523749 9 1 0 -1.319592 0.116817 1.519834 10 1 0 -2.066305 1.074667 -1.267029 11 1 0 -2.380358 1.919877 0.319447 12 1 0 2.055151 1.095402 -1.249784 13 1 0 1.148278 -2.037466 0.230686 14 1 0 1.117682 -1.148094 -1.269857 15 1 0 -1.151018 -1.193067 -1.238252 16 1 0 -1.135983 -2.027766 0.293460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315531 0.000000 3 C 2.499945 1.510035 0.000000 4 C 3.539979 2.588494 1.579380 0.000000 5 C 3.571372 2.797153 2.587406 1.510116 0.000000 6 C 3.954786 3.581948 3.531113 2.502073 1.315483 7 H 1.073353 2.091526 3.483117 4.439574 4.206769 8 H 2.070189 1.076030 2.206546 3.006877 2.937449 9 H 3.829279 2.923882 3.013393 2.205289 1.076079 10 H 4.188641 3.998307 3.748591 2.757706 2.092383 11 H 4.469056 4.213332 4.431327 3.484303 2.091031 12 H 1.074695 2.091880 2.753290 3.761723 3.977879 13 H 3.239872 2.129855 1.084618 2.187162 3.316935 14 H 2.615556 2.123935 1.083110 2.181133 3.282407 15 H 4.003318 3.308611 2.180918 1.083132 2.125963 16 H 4.416095 3.293051 2.187748 1.084547 2.128689 6 7 8 9 10 6 C 0.000000 7 H 4.481663 0.000000 8 H 3.862214 2.413690 0.000000 9 H 2.069508 4.283160 2.656735 0.000000 10 H 1.074841 4.815355 4.512414 3.040010 0.000000 11 H 1.073348 4.773181 4.319475 2.411882 1.824806 12 H 4.167097 1.824659 3.040067 4.474070 4.121545 13 H 4.427025 4.135681 2.487152 3.520401 4.718270 14 H 3.955261 3.683817 3.058988 3.914420 3.883098 15 H 2.624223 4.967692 3.928832 3.057981 2.445648 16 H 3.246308 5.283882 3.473612 2.477285 3.595236 11 12 13 14 15 11 H 0.000000 12 H 4.776608 0.000000 13 H 5.302802 3.581769 0.000000 14 H 4.916769 2.431569 1.744576 0.000000 15 H 3.691629 3.939130 2.856143 2.269366 0.000000 16 H 4.139207 4.724312 2.285144 2.880415 1.744446 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): 5.1857478 2.4926573 1.9154405 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 220.4690332356 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= 8.24D-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\boat guess\Boat_TS_QST2_Altered_Geometry_IRC.chk" B after Tr= -0.000018 -0.000204 0.000043 Rot= 1.000000 0.000125 -0.000066 -0.000016 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=4722930. 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) = -231.682330499 A.U. after 10 cycles NFock= 10 Conv=0.55D-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=4698858. 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 3.78D-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= 1.02D-03 1.05D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.87D-06 6.10D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.71D-08 4.77D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.12D-10 3.61D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.15D-12 2.09D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.18D-15 1.19D-08. 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 0.001091262 -0.000549755 0.000293982 2 6 0.000243011 0.000275615 -0.000105457 3 6 -0.000034099 0.000305236 -0.000265357 4 6 -0.000017724 0.000170271 0.000111651 5 6 -0.000169029 0.000506598 -0.000130388 6 6 -0.001104020 -0.000663276 0.000019735 7 1 0.000110766 -0.000062277 0.000035671 8 1 -0.000024887 0.000042645 -0.000077087 9 1 0.000043668 0.000103057 -0.000168937 10 1 -0.000155013 -0.000124234 0.000185903 11 1 -0.000107721 -0.000035493 -0.000006434 12 1 0.000140989 -0.000073581 0.000110604 13 1 0.000003120 0.000027594 -0.000059547 14 1 -0.000027117 0.000055610 -0.000012815 15 1 -0.000016067 -0.000012990 0.000035822 16 1 0.000022861 0.000034979 0.000032653 ------------------------------------------------------------------- Cartesian Forces: Max 0.001104020 RMS 0.000292180 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 = 0.000000166 at pt 13 Maximum DWI gradient std dev = 0.072694802 at pt 95 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 = 0.29033 NET REACTION COORDINATE UP TO THIS POINT = 11.03634 # 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 2.001025 1.060363 -0.173227 2 6 0 1.403930 0.067140 0.449450 3 6 0 0.785350 -1.122690 -0.244778 4 6 0 -0.793219 -1.131653 -0.214245 5 6 0 -1.396600 0.085046 0.446152 6 6 0 -2.000142 1.060818 -0.197421 7 1 0 2.420337 1.892964 0.358807 8 1 0 1.328917 0.081657 1.522715 9 1 0 -1.302359 0.135544 1.516883 10 1 0 -2.109578 1.052848 -1.266660 11 1 0 -2.405143 1.912023 0.315912 12 1 0 2.090305 1.085592 -1.243856 13 1 0 1.151294 -2.034364 0.215268 14 1 0 1.111006 -1.132770 -1.277757 15 1 0 -1.157651 -1.198482 -1.232085 16 1 0 -1.131218 -2.021529 0.305736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315576 0.000000 3 C 2.499742 1.510063 0.000000 4 C 3.551678 2.589413 1.578890 0.000000 5 C 3.588695 2.800590 2.587841 1.510149 0.000000 6 C 4.001240 3.604656 3.539621 2.502773 1.315515 7 H 1.073363 2.091633 3.483054 4.450128 4.224358 8 H 2.070221 1.075981 2.206796 2.998768 2.930434 9 H 3.824148 2.909999 3.007512 2.204952 1.076056 10 H 4.253553 4.032542 3.762688 2.759062 2.092536 11 H 4.514299 4.234437 4.438817 3.484727 2.090924 12 H 1.074640 2.091803 2.752739 3.780341 4.001965 13 H 3.232694 2.129551 1.084761 2.186436 3.322194 14 H 2.611887 2.123401 1.083143 2.181086 3.277656 15 H 4.025021 3.315276 2.180773 1.083178 2.126269 16 H 4.420228 3.287882 2.187283 1.084668 2.127864 6 7 8 9 10 6 C 0.000000 7 H 4.532382 0.000000 8 H 3.873016 2.413858 0.000000 9 H 2.069268 4.276462 2.631834 0.000000 10 H 1.074855 4.885496 4.532888 3.039928 0.000000 11 H 1.073353 4.825708 4.330106 2.411295 1.824849 12 H 4.222250 1.824637 3.039985 4.475985 4.200073 13 H 4.436442 4.129767 2.493695 3.524644 4.728666 14 H 3.957044 3.680727 3.060223 3.904224 3.892199 15 H 2.623881 4.988985 3.925646 3.058985 2.444554 16 H 3.241768 5.285794 3.457845 2.479744 3.589069 11 12 13 14 15 11 H 0.000000 12 H 4.829587 0.000000 13 H 5.313412 3.570001 0.000000 14 H 4.916691 2.425140 1.744597 0.000000 15 H 3.691580 3.970686 2.850396 2.270069 0.000000 16 H 4.134709 4.736417 2.284341 2.885292 1.744419 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): 5.2330966 2.4589562 1.9010152 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 220.2513151505 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= 8.26D-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\boat guess\Boat_TS_QST2_Altered_Geometry_IRC.chk" B after Tr= -0.000028 -0.000207 0.000047 Rot= 1.000000 0.000123 -0.000103 -0.000027 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=4722930. 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) = -231.682511330 A.U. after 10 cycles NFock= 10 Conv=0.62D-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=4698858. 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 3.79D-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 1.04D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.81D-06 6.07D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.65D-08 4.97D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.09D-10 3.54D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.13D-12 2.07D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.03D-15 1.10D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-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 0.000932933 -0.000461432 0.000341756 2 6 0.000261666 0.000180048 -0.000097910 3 6 -0.000042993 0.000299796 -0.000347456 4 6 -0.000033242 0.000102128 0.000201727 5 6 -0.000158281 0.000520319 -0.000134558 6 6 -0.000946500 -0.000632058 -0.000049913 7 1 0.000094904 -0.000068714 0.000040083 8 1 -0.000010385 0.000018379 -0.000049590 9 1 0.000034720 0.000106733 -0.000187439 10 1 -0.000129738 -0.000123651 0.000197109 11 1 -0.000091599 -0.000027918 -0.000019618 12 1 0.000112858 -0.000049406 0.000082346 13 1 -0.000001211 0.000042356 -0.000089655 14 1 -0.000045285 0.000069578 -0.000000827 15 1 -0.000016204 -0.000029672 0.000070587 16 1 0.000038354 0.000053512 0.000043357 ------------------------------------------------------------------- Cartesian Forces: Max 0.000946500 RMS 0.000265538 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 = 0.000000178 at pt 11 Maximum DWI gradient std dev = 0.081195186 at pt 190 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 = 0.28996 NET REACTION COORDINATE UP TO THIS POINT = 11.32630 # 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 2.021491 1.054114 -0.166619 2 6 0 1.407847 0.066728 0.449304 3 6 0 0.783825 -1.115436 -0.253199 4 6 0 -0.793883 -1.129473 -0.207965 5 6 0 -1.396532 0.091731 0.444854 6 6 0 -2.022207 1.052173 -0.200654 7 1 0 2.446926 1.880472 0.370298 8 1 0 1.325601 0.079172 1.522031 9 1 0 -1.284578 0.157888 1.513007 10 1 0 -2.151143 1.028653 -1.267518 11 1 0 -2.427238 1.905675 0.308851 12 1 0 2.119244 1.080284 -1.236429 13 1 0 1.156077 -2.032109 0.192057 14 1 0 1.100235 -1.111858 -1.289173 15 1 0 -1.167676 -1.210016 -1.221512 16 1 0 -1.123874 -2.014349 0.325834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315618 0.000000 3 C 2.499252 1.510108 0.000000 4 C 3.563157 2.590467 1.578419 0.000000 5 C 3.603187 2.804494 2.588143 1.510197 0.000000 6 C 4.043842 3.627509 3.546140 2.503680 1.315523 7 H 1.073379 2.091792 3.482832 4.460605 4.239967 8 H 2.070341 1.075947 2.207273 2.990973 2.927538 9 H 3.815030 2.896365 3.003186 2.204501 1.076040 10 H 4.315495 4.066840 3.773592 2.760854 2.092720 11 H 4.554384 4.255506 4.444540 3.485264 2.090752 12 H 1.074585 2.091669 2.751595 3.798299 4.020526 13 H 3.225269 2.129479 1.084949 2.185661 3.330228 14 H 2.607733 2.122733 1.083223 2.181056 3.269453 15 H 4.050909 3.324909 2.180580 1.083276 2.126898 16 H 4.421684 3.279594 2.186924 1.084823 2.126988 6 7 8 9 10 6 C 0.000000 7 H 4.580962 0.000000 8 H 3.888727 2.414236 0.000000 9 H 2.068931 4.265817 2.611381 0.000000 10 H 1.074884 4.954823 4.557504 3.039816 0.000000 11 H 1.073364 4.874617 4.346461 2.410482 1.824920 12 H 4.269103 1.824623 3.039933 4.471713 4.270812 13 H 4.446180 4.123876 2.501016 3.535222 4.736700 14 H 3.951905 3.677153 3.061407 3.892532 3.892777 15 H 2.624857 5.015009 3.924979 3.059807 2.445600 16 H 3.238480 5.284147 3.437098 2.480690 3.585235 11 12 13 14 15 11 H 0.000000 12 H 4.872336 0.000000 13 H 5.325404 3.557423 0.000000 14 H 4.909404 2.417984 1.744714 0.000000 15 H 3.692700 4.006187 2.841451 2.271042 0.000000 16 H 4.131057 4.747128 2.283941 2.892991 1.744463 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): 5.2786706 2.4282965 1.8877791 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 220.0514114926 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= 8.28D-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\boat guess\Boat_TS_QST2_Altered_Geometry_IRC.chk" B after Tr= -0.000043 -0.000193 0.000050 Rot= 1.000000 0.000114 -0.000159 -0.000043 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=4722903. 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) = -231.682681712 A.U. after 10 cycles NFock= 10 Conv=0.59D-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=4698826. 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= 4.07D-02 3.81D-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= 1.01D-03 1.03D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.19D-06 6.04D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.61D-08 4.43D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.05D-10 3.42D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.10D-12 2.04D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.88D-15 1.08D-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 0.000801881 -0.000353409 0.000412143 2 6 0.000278012 0.000041546 -0.000078274 3 6 -0.000058962 0.000296522 -0.000487985 4 6 -0.000056065 0.000001193 0.000331130 5 6 -0.000123353 0.000544711 -0.000132917 6 6 -0.000822124 -0.000604206 -0.000159630 7 1 0.000079723 -0.000081562 0.000044416 8 1 0.000003111 -0.000015797 -0.000023880 9 1 0.000031698 0.000114597 -0.000218385 10 1 -0.000111332 -0.000127070 0.000215844 11 1 -0.000075190 -0.000021159 -0.000042123 12 1 0.000087928 -0.000018266 0.000056218 13 1 -0.000016735 0.000081918 -0.000145028 14 1 -0.000079621 0.000093447 0.000037179 15 1 -0.000009023 -0.000051027 0.000142559 16 1 0.000070050 0.000098561 0.000048733 ------------------------------------------------------------------- Cartesian Forces: Max 0.000822124 RMS 0.000254854 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 = 0.000000212 at pt 13 Maximum DWI gradient std dev = 0.100999005 at pt 26 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 = 0.28927 NET REACTION COORDINATE UP TO THIS POINT = 11.61557 # 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 2.038047 1.049344 -0.158349 2 6 0 1.412572 0.064224 0.449343 3 6 0 0.781622 -1.107611 -0.264324 4 6 0 -0.794776 -1.128774 -0.198403 5 6 0 -1.395640 0.099290 0.443246 6 6 0 -2.041011 1.044002 -0.206001 7 1 0 2.470650 1.867772 0.384992 8 1 0 1.327892 0.069696 1.521950 9 1 0 -1.266480 0.183594 1.508148 10 1 0 -2.188738 1.002774 -1.269911 11 1 0 -2.444613 1.901696 0.297610 12 1 0 2.139059 1.081217 -1.227674 13 1 0 1.162571 -2.030908 0.159972 14 1 0 1.084609 -1.084820 -1.304201 15 1 0 -1.181281 -1.228645 -1.205609 16 1 0 -1.113365 -2.006179 0.354694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315663 0.000000 3 C 2.498457 1.510170 0.000000 4 C 3.573610 2.591371 1.577918 0.000000 5 C 3.613133 2.808438 2.587999 1.510262 0.000000 6 C 4.079340 3.649202 3.549662 2.504818 1.315487 7 H 1.073400 2.091997 3.482431 4.470195 4.251955 8 H 2.070612 1.075958 2.207993 2.983565 2.929523 9 H 3.800873 2.883164 3.000598 2.203889 1.076014 10 H 4.370749 4.099529 3.779943 2.763106 2.092891 11 H 4.585700 4.275184 4.447504 3.485934 2.090507 12 H 1.074558 2.091517 2.749844 3.814557 4.031160 13 H 3.218034 2.129745 1.085185 2.184831 3.341022 14 H 2.603205 2.121975 1.083358 2.181011 3.256888 15 H 4.080449 3.337431 2.180288 1.083432 2.127929 16 H 4.419371 3.267398 2.186684 1.085014 2.126151 6 7 8 9 10 6 C 0.000000 7 H 4.624171 0.000000 8 H 3.909551 2.414880 0.000000 9 H 2.068456 4.250185 2.596907 0.000000 10 H 1.074907 5.019643 4.586044 3.039609 0.000000 11 H 1.073386 4.916157 4.368870 2.409414 1.825007 12 H 4.303276 1.824640 3.039999 4.459612 4.328713 13 H 4.455552 4.118423 2.508954 3.552728 4.741209 14 H 3.937946 3.673184 3.062551 3.878891 3.882528 15 H 2.627409 5.045236 3.926985 3.060417 2.449150 16 H 3.237052 5.277649 3.410495 2.479718 3.584629 11 12 13 14 15 11 H 0.000000 12 H 4.899972 0.000000 13 H 5.338173 3.544632 0.000000 14 H 4.892901 2.410277 1.744982 0.000000 15 H 3.695228 4.044824 2.828794 2.272589 0.000000 16 H 4.128797 4.755435 2.284384 2.903777 1.744625 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): 5.3186845 2.4029641 1.8768936 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 219.8879680566 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= 8.31D-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\boat guess\Boat_TS_QST2_Altered_Geometry_IRC.chk" B after Tr= -0.000060 -0.000152 0.000050 Rot= 1.000000 0.000094 -0.000221 -0.000061 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=4722903. 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) = -231.682859870 A.U. after 10 cycles NFock= 10 Conv=0.61D-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=4698826. 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= 4.07D-02 3.84D-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= 1.01D-03 1.02D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.51D-06 5.97D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.58D-08 3.85D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.00D-10 3.42D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.07D-12 2.00D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.73D-15 1.06D-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 0.000703959 -0.000240388 0.000504132 2 6 0.000303289 -0.000133677 -0.000047632 3 6 -0.000086719 0.000298768 -0.000691259 4 6 -0.000083997 -0.000129489 0.000504324 5 6 -0.000059813 0.000570938 -0.000126523 6 6 -0.000751124 -0.000574668 -0.000309806 7 1 0.000068091 -0.000099126 0.000047901 8 1 0.000019421 -0.000058934 -0.000020444 9 1 0.000037380 0.000125528 -0.000247293 10 1 -0.000104350 -0.000133327 0.000225602 11 1 -0.000058315 -0.000019436 -0.000075004 12 1 0.000063362 0.000017327 0.000054633 13 1 -0.000046745 0.000150879 -0.000226718 14 1 -0.000132006 0.000126553 0.000107609 15 1 0.000007715 -0.000074914 0.000255230 16 1 0.000119852 0.000173965 0.000045247 ------------------------------------------------------------------- Cartesian Forces: Max 0.000751124 RMS 0.000271678 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 = 0.000000325 at pt 11 Maximum DWI gradient std dev = 0.131736993 at pt 27 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 = 0.28900 NET REACTION COORDINATE UP TO THIS POINT = 11.90457 # 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 2.050215 1.046165 -0.149035 2 6 0 1.417754 0.059815 0.449509 3 6 0 0.778730 -1.099590 -0.277286 4 6 0 -0.795649 -1.129359 -0.186297 5 6 0 -1.393987 0.107187 0.441417 6 6 0 -2.055916 1.036650 -0.213011 7 1 0 2.490569 1.855435 0.401773 8 1 0 1.335075 0.054028 1.522336 9 1 0 -1.248843 0.210931 1.502486 10 1 0 -2.220940 0.976690 -1.273479 11 1 0 -2.456820 1.900044 0.283017 12 1 0 2.149636 1.087989 -1.218180 13 1 0 1.169747 -2.030381 0.121277 14 1 0 1.065005 -1.053471 -1.321258 15 1 0 -1.197045 -1.252564 -1.185229 16 1 0 -1.100043 -1.997178 0.389783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315731 0.000000 3 C 2.497476 1.510232 0.000000 4 C 3.582351 2.591822 1.577287 0.000000 5 C 3.618403 2.812151 2.587188 1.510324 0.000000 6 C 4.106640 3.668722 3.550052 2.506109 1.315419 7 H 1.073415 2.092239 3.481908 4.478175 4.260014 8 H 2.071049 1.076024 2.208845 2.976545 2.935811 9 H 3.782714 2.870947 2.999351 2.203122 1.075962 10 H 4.417235 4.129097 3.781714 2.765658 2.093026 11 H 4.607510 4.292609 4.447530 3.486693 2.090225 12 H 1.074572 2.091406 2.747756 3.828331 4.034043 13 H 3.211452 2.130296 1.085412 2.183855 3.353270 14 H 2.598695 2.121191 1.083493 2.180809 3.240492 15 H 4.111271 3.351400 2.179781 1.083588 2.129246 16 H 4.413206 3.251782 2.186421 1.085188 2.125422 6 7 8 9 10 6 C 0.000000 7 H 4.660353 0.000000 8 H 3.933928 2.415760 0.000000 9 H 2.067875 4.230741 2.588753 0.000000 10 H 1.074905 5.077103 4.616614 3.039299 0.000000 11 H 1.073413 4.949016 4.395697 2.408198 1.825075 12 H 4.324311 1.824680 3.040233 4.440824 4.372343 13 H 4.463555 4.113734 2.516955 3.575024 4.741791 14 H 3.916243 3.669169 3.063580 3.863435 3.862806 15 H 2.631230 5.077079 3.930613 3.060769 2.454735 16 H 3.237462 5.266428 3.379337 2.477093 3.587024 11 12 13 14 15 11 H 0.000000 12 H 4.912481 0.000000 13 H 5.350363 3.532500 0.000000 14 H 4.868285 2.402686 1.745345 0.000000 15 H 3.698880 4.084060 2.813123 2.274865 0.000000 16 H 4.128023 4.760695 2.285858 2.916449 1.744855 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): 5.3514573 2.3836583 1.8688262 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 219.7706380533 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= 8.34D-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\boat guess\Boat_TS_QST2_Altered_Geometry_IRC.chk" B after Tr= -0.000073 -0.000093 0.000051 Rot= 1.000000 0.000067 -0.000265 -0.000075 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=4722875. 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) = -231.683067405 A.U. after 10 cycles NFock= 10 Conv=0.83D-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=4698788. 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 3.87D-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= 1.01D-03 1.01D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.72D-06 5.89D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.62D-08 3.87D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.95D-10 3.43D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.03D-12 1.96D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.69D-15 1.02D-08. InvSVY: IOpt=1 It= 1 EMax= 5.27D-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 0.000627547 -0.000155816 0.000614404 2 6 0.000352709 -0.000308058 -0.000020465 3 6 -0.000133365 0.000328402 -0.000923423 4 6 -0.000104524 -0.000250643 0.000714388 5 6 0.000016935 0.000605593 -0.000126056 6 6 -0.000728053 -0.000556474 -0.000475465 7 1 0.000063342 -0.000115127 0.000054318 8 1 0.000041904 -0.000103101 -0.000045605 9 1 0.000050507 0.000140529 -0.000257406 10 1 -0.000108782 -0.000143150 0.000212941 11 1 -0.000042776 -0.000022279 -0.000111067 12 1 0.000036033 0.000050339 0.000086770 13 1 -0.000076801 0.000218494 -0.000311562 14 1 -0.000186996 0.000163373 0.000174946 15 1 0.000021557 -0.000099961 0.000366064 16 1 0.000170763 0.000247876 0.000047218 ------------------------------------------------------------------- Cartesian Forces: Max 0.000923423 RMS 0.000314035 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 = 0.000000482 at pt 11 Maximum DWI gradient std dev = 0.140757846 at pt 26 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 = 0.28962 NET REACTION COORDINATE UP TO THIS POINT = 12.19419 # 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 2.058999 1.044141 -0.139276 2 6 0 1.423140 0.054088 0.449666 3 6 0 0.775240 -1.091552 -0.291069 4 6 0 -0.796289 -1.130669 -0.172729 5 6 0 -1.391875 0.115015 0.439467 6 6 0 -2.067703 1.030003 -0.220986 7 1 0 2.507345 1.843542 0.419451 8 1 0 1.345546 0.034224 1.522793 9 1 0 -1.232093 0.238481 1.496245 10 1 0 -2.248437 0.951181 -1.277638 11 1 0 -2.465171 1.899929 0.266368 12 1 0 2.153449 1.098771 -1.208322 13 1 0 1.176559 -2.029906 0.078988 14 1 0 1.042814 -1.019951 -1.338656 15 1 0 -1.213388 -1.279171 -1.161862 16 1 0 -1.084630 -1.987452 0.427835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315817 0.000000 3 C 2.496450 1.510283 0.000000 4 C 3.589372 2.591697 1.576464 0.000000 5 C 3.620325 2.815693 2.585706 1.510376 0.000000 6 C 4.127536 3.686214 3.547990 2.507454 1.315350 7 H 1.073420 2.092500 3.481351 4.484485 4.265222 8 H 2.071575 1.076112 2.209687 2.969718 2.945097 9 H 3.762354 2.859998 2.998811 2.202265 1.075897 10 H 4.456290 4.155579 3.780040 2.768331 2.093160 11 H 4.622233 4.308096 4.445217 3.487477 2.089939 12 H 1.074599 2.091324 2.745602 3.839767 4.031415 13 H 3.205636 2.131018 1.085591 2.182686 3.365633 14 H 2.594536 2.120449 1.083587 2.180354 3.221425 15 H 4.141495 3.365395 2.179019 1.083701 2.130696 16 H 4.403928 3.233772 2.185996 1.085309 2.124830 6 7 8 9 10 6 C 0.000000 7 H 4.690743 0.000000 8 H 3.960128 2.416769 0.000000 9 H 2.067277 4.209406 2.585855 0.000000 10 H 1.074891 5.127756 4.647573 3.038967 0.000000 11 H 1.073436 4.975191 4.425045 2.406967 1.825116 12 H 4.335630 1.824711 3.040553 4.417768 4.404906 13 H 4.469705 4.109805 2.524631 3.599417 4.738978 14 H 3.889321 3.665430 3.064445 3.846494 3.836850 15 H 2.635789 5.108399 3.934529 3.060907 2.461544 16 H 3.239203 5.251559 3.345424 2.473464 3.591469 11 12 13 14 15 11 H 0.000000 12 H 4.914084 0.000000 13 H 5.361055 3.521377 0.000000 14 H 4.838157 2.395721 1.745741 0.000000 15 H 3.703171 4.122179 2.795561 2.277916 0.000000 16 H 4.128401 4.763081 2.288334 2.929602 1.745102 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): 5.3785524 2.3690225 1.8630567 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 219.6930650693 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= 8.38D-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\boat guess\Boat_TS_QST2_Altered_Geometry_IRC.chk" B after Tr= -0.000080 -0.000037 0.000054 Rot= 1.000000 0.000043 -0.000286 -0.000083 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=4722875. 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) = -231.683319118 A.U. after 10 cycles NFock= 10 Conv=0.74D-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=4698788. 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 3.89D-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= 1.01D-03 9.95D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.84D-06 5.79D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.69D-08 4.07D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.89D-10 3.42D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.99D-12 1.91D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.70D-15 9.83D-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 0.000564687 -0.000106246 0.000738363 2 6 0.000424141 -0.000464690 -0.000008567 3 6 -0.000200265 0.000396366 -0.001149771 4 6 -0.000108195 -0.000334640 0.000945423 5 6 0.000086083 0.000659157 -0.000137534 6 6 -0.000729633 -0.000566930 -0.000635375 7 1 0.000064596 -0.000128244 0.000066029 8 1 0.000068200 -0.000144090 -0.000078410 9 1 0.000065475 0.000160208 -0.000255679 10 1 -0.000118436 -0.000157825 0.000189596 11 1 -0.000030982 -0.000025232 -0.000144106 12 1 0.000007967 0.000078949 0.000130318 13 1 -0.000096028 0.000261981 -0.000381935 14 1 -0.000232279 0.000199499 0.000212031 15 1 0.000024391 -0.000125341 0.000445184 16 1 0.000210278 0.000297079 0.000064434 ------------------------------------------------------------------- Cartesian Forces: Max 0.001149771 RMS 0.000368335 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 = 0.000000552 at pt 13 Maximum DWI gradient std dev = 0.129133570 at pt 26 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 = 0.29014 NET REACTION COORDINATE UP TO THIS POINT = 12.48433 # OF POINTS ALONG THE PATH = 43 # 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 2.065575 1.042810 -0.129359 2 6 0 1.428652 0.047511 0.449701 3 6 0 0.771245 -1.083503 -0.305091 4 6 0 -0.796602 -1.132245 -0.158398 5 6 0 -1.389555 0.122642 0.437448 6 6 0 -2.077420 1.023779 -0.229472 7 1 0 2.522037 1.831891 0.437408 8 1 0 1.358118 0.011836 1.522998 9 1 0 -1.216246 0.265717 1.489546 10 1 0 -2.272560 0.926272 -1.281982 11 1 0 -2.471128 1.900615 0.248498 12 1 0 2.152891 1.112045 -1.198187 13 1 0 1.182454 -2.029056 0.034988 14 1 0 1.018981 -0.985504 -1.355481 15 1 0 -1.229440 -1.306764 -1.136550 16 1 0 -1.067672 -1.977025 0.466860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315904 0.000000 3 C 2.495471 1.510326 0.000000 4 C 3.594963 2.591016 1.575449 0.000000 5 C 3.620208 2.819235 2.583642 1.510419 0.000000 6 C 4.144248 3.702285 3.544185 2.508782 1.315291 7 H 1.073421 2.092763 3.480819 4.489371 4.268734 8 H 2.072121 1.076203 2.210451 2.962909 2.956417 9 H 3.740999 2.850329 2.998539 2.201390 1.075834 10 H 4.490159 4.179703 3.776011 2.770989 2.093312 11 H 4.632525 4.322356 4.441217 3.488243 2.089663 12 H 1.074622 2.091242 2.743538 3.849352 4.025314 13 H 3.200512 2.131837 1.085734 2.181360 3.377426 14 H 2.590905 2.119819 1.083650 2.179652 3.200567 15 H 4.170379 3.378714 2.178053 1.083784 2.132208 16 H 4.392279 3.214136 2.185384 1.085394 2.124400 6 7 8 9 10 6 C 0.000000 7 H 4.717286 0.000000 8 H 3.987242 2.417812 0.000000 9 H 2.066714 4.187441 2.587068 0.000000 10 H 1.074878 5.173452 4.678239 3.038668 0.000000 11 H 1.073454 4.997211 4.455891 2.405790 1.825142 12 H 4.340707 1.824725 3.040884 4.392183 4.430141 13 H 4.473983 4.106500 2.531852 3.624291 4.733444 14 H 3.859121 3.662150 3.065182 3.828312 3.807168 15 H 2.640699 5.138296 3.937939 3.060924 2.468947 16 H 3.241805 5.233997 3.309902 2.469383 3.597129 11 12 13 14 15 11 H 0.000000 12 H 4.908798 0.000000 13 H 5.369969 3.511266 0.000000 14 H 4.804508 2.389604 1.746175 0.000000 15 H 3.707753 4.158679 2.776948 2.281784 0.000000 16 H 4.129584 4.763063 2.291786 2.942475 1.745378 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): 5.4021956 2.3574215 1.8588764 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 219.6441580497 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= 8.43D-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\boat guess\Boat_TS_QST2_Altered_Geometry_IRC.chk" B after Tr= -0.000084 0.000009 0.000059 Rot= 1.000000 0.000026 -0.000294 -0.000087 Ang= 0.04 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=4722875. 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) = -231.683620424 A.U. after 10 cycles NFock= 10 Conv=0.52D-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=4698788. 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 3.99D-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 9.78D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.91D-06 5.68D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.74D-08 4.30D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.83D-10 3.39D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.94D-12 1.86D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.72D-15 9.42D-09. 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 0.000515570 -0.000078735 0.000866064 2 6 0.000506069 -0.000608703 -0.000012109 3 6 -0.000282083 0.000490765 -0.001355133 4 6 -0.000094972 -0.000382756 0.001178003 5 6 0.000140817 0.000724776 -0.000156522 6 6 -0.000742957 -0.000604036 -0.000783010 7 1 0.000069060 -0.000140571 0.000080532 8 1 0.000094837 -0.000181985 -0.000106942 9 1 0.000078834 0.000182095 -0.000253052 10 1 -0.000128821 -0.000175929 0.000167928 11 1 -0.000023223 -0.000027276 -0.000173586 12 1 -0.000018015 0.000104502 0.000170229 13 1 -0.000107837 0.000286845 -0.000437535 14 1 -0.000268049 0.000232697 0.000226196 15 1 0.000020632 -0.000148405 0.000498689 16 1 0.000240137 0.000326717 0.000090248 ------------------------------------------------------------------- Cartesian Forces: Max 0.001355133 RMS 0.000425490 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000446 at pt 11 Maximum DWI gradient std dev = 0.113196187 at pt 12 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29037 NET REACTION COORDINATE UP TO THIS POINT = 12.77470 # OF POINTS ALONG THE PATH = 44 # 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 2.070758 1.041866 -0.119387 2 6 0 1.434288 0.040346 0.449542 3 6 0 0.766810 -1.075401 -0.319080 4 6 0 -0.796563 -1.133804 -0.143666 5 6 0 -1.387173 0.130064 0.435389 6 6 0 -2.085831 1.017742 -0.238236 7 1 0 2.535454 1.820265 0.455404 8 1 0 1.372138 -0.012278 1.522751 9 1 0 -1.201189 0.292552 1.482434 10 1 0 -2.294367 0.901744 -1.286285 11 1 0 -2.475704 1.901631 0.229814 12 1 0 2.149505 1.126929 -1.187753 13 1 0 1.187189 -2.027604 -0.009755 14 1 0 0.994033 -0.950737 -1.371328 15 1 0 -1.244815 -1.334426 -1.109873 16 1 0 -1.049505 -1.965891 0.505857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315985 0.000000 3 C 2.494590 1.510364 0.000000 4 C 3.599397 2.589830 1.574266 0.000000 5 C 3.618901 2.822922 2.581087 1.510459 0.000000 6 C 4.158358 3.717469 3.539115 2.510041 1.315243 7 H 1.073421 2.093015 3.480346 4.493077 4.271321 8 H 2.072657 1.076295 2.211107 2.956016 2.969245 9 H 3.719266 2.841868 2.998294 2.200548 1.075776 10 H 4.520576 4.202139 3.770330 2.773527 2.093478 11 H 4.640200 4.335977 4.435978 3.488964 2.089405 12 H 1.074637 2.091156 2.741659 3.857505 4.017016 13 H 3.195991 2.132705 1.085860 2.179927 3.388366 14 H 2.587888 2.119349 1.083697 2.178738 3.178443 15 H 4.197720 3.391071 2.176943 1.083852 2.133736 16 H 4.378764 3.193335 2.184603 1.085463 2.124151 6 7 8 9 10 6 C 0.000000 7 H 4.741461 0.000000 8 H 4.014918 2.418832 0.000000 9 H 2.066203 4.165477 2.591633 0.000000 10 H 1.074872 5.215778 4.708437 3.038413 0.000000 11 H 1.073468 5.016893 4.487831 2.404700 1.825162 12 H 4.341840 1.824730 3.041205 4.365001 4.450665 13 H 4.476493 4.103692 2.538567 3.648849 4.725657 14 H 3.826796 3.659424 3.065839 3.809032 3.775247 15 H 2.645705 5.166488 3.940460 3.060884 2.476517 16 H 3.244952 5.214351 3.273383 2.465213 3.603441 11 12 13 14 15 11 H 0.000000 12 H 4.899206 0.000000 13 H 5.377087 3.502115 0.000000 14 H 4.768515 2.384431 1.746663 0.000000 15 H 3.712401 4.193536 2.757788 2.286485 0.000000 16 H 4.131341 4.761041 2.296184 2.954727 1.745702 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): 5.4240525 2.3477011 1.8557652 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 219.6153607225 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= 8.48D-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\boat guess\Boat_TS_QST2_Altered_Geometry_IRC.chk" B after Tr= -0.000087 0.000044 0.000064 Rot= 1.000000 0.000013 -0.000295 -0.000088 Ang= 0.04 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=4722917. 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) = -231.683970684 A.U. after 10 cycles NFock= 10 Conv=0.57D-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=4698845. 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 4.16D-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 9.59D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.94D-06 5.54D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.77D-08 4.61D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.77D-10 3.35D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.90D-12 1.80D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.73D-15 9.77D-09. 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 0.000479477 -0.000064339 0.000988194 2 6 0.000590838 -0.000743135 -0.000028421 3 6 -0.000372136 0.000596684 -0.001531651 4 6 -0.000067973 -0.000401216 0.001396188 5 6 0.000181257 0.000792119 -0.000177608 6 6 -0.000763468 -0.000658944 -0.000915615 7 1 0.000074866 -0.000153164 0.000094959 8 1 0.000120177 -0.000216791 -0.000131197 9 1 0.000089495 0.000203502 -0.000253100 10 1 -0.000138162 -0.000195293 0.000151548 11 1 -0.000018799 -0.000029400 -0.000200201 12 1 -0.000040930 0.000127457 0.000204748 13 1 -0.000117162 0.000302158 -0.000481243 14 1 -0.000296756 0.000261635 0.000229714 15 1 0.000015336 -0.000166937 0.000536843 16 1 0.000263940 0.000345663 0.000116842 ------------------------------------------------------------------- Cartesian Forces: Max 0.001531651 RMS 0.000480711 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000484 at pt 23 Maximum DWI gradient std dev = 0.098913855 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29045 NET REACTION COORDINATE UP TO THIS POINT = 13.06515 # OF POINTS ALONG THE PATH = 45 # 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 2.075059 1.041124 -0.109387 2 6 0 1.440068 0.032739 0.449140 3 6 0 0.761978 -1.067211 -0.332909 4 6 0 -0.796173 -1.135177 -0.128721 5 6 0 -1.384810 0.137314 0.433308 6 6 0 -2.093428 1.011723 -0.247159 7 1 0 2.548124 1.808496 0.473352 8 1 0 1.387262 -0.037668 1.521924 9 1 0 -1.186811 0.319035 1.474922 10 1 0 -2.314568 0.877366 -1.290421 11 1 0 -2.479537 1.902692 0.210501 12 1 0 2.144213 1.142936 -1.176962 13 1 0 1.190661 -2.025435 -0.054724 14 1 0 0.968281 -0.915961 -1.386023 15 1 0 -1.259348 -1.361649 -1.082161 16 1 0 -1.030349 -1.954048 0.544313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316057 0.000000 3 C 2.493837 1.510396 0.000000 4 C 3.602864 2.588189 1.572941 0.000000 5 C 3.616916 2.826857 2.578113 1.510498 0.000000 6 C 4.170867 3.732135 3.533081 2.511191 1.315206 7 H 1.073421 2.093248 3.479952 4.495778 4.273455 8 H 2.073169 1.076388 2.211638 2.948990 2.983301 9 H 3.697464 2.834552 2.997950 2.199773 1.075725 10 H 4.548680 4.223358 3.763422 2.775860 2.093650 11 H 4.646394 4.349365 4.429790 3.489618 2.089170 12 H 1.074647 2.091068 2.740028 3.864515 4.007274 13 H 3.192010 2.133579 1.085978 2.178427 3.398339 14 H 2.585526 2.119065 1.083738 2.177650 3.155375 15 H 4.223492 3.402359 2.175737 1.083913 2.135247 16 H 4.363707 3.171646 2.183674 1.085525 2.124090 6 7 8 9 10 6 C 0.000000 7 H 4.764240 0.000000 8 H 4.043029 2.419798 0.000000 9 H 2.065753 4.143835 2.599096 0.000000 10 H 1.074872 5.255822 4.738155 3.038205 0.000000 11 H 1.073480 5.035408 4.520726 2.403720 1.825178 12 H 4.340432 1.824733 3.041510 4.336706 4.468124 13 H 4.477343 4.101291 2.544737 3.672700 4.715913 14 H 3.793025 3.657300 3.066447 3.788752 3.741960 15 H 2.650625 5.192907 3.941919 3.060822 2.483959 16 H 3.248440 5.192999 3.236213 2.461182 3.610038 11 12 13 14 15 11 H 0.000000 12 H 4.886854 0.000000 13 H 5.382460 3.493888 0.000000 14 H 4.730872 2.380248 1.747210 0.000000 15 H 3.716956 4.226839 2.738391 2.292008 0.000000 16 H 4.133524 4.757304 2.301484 2.966200 1.746080 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): 5.4452275 2.3391308 1.8533840 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 219.6010500533 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= 8.54D-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\boat guess\Boat_TS_QST2_Altered_Geometry_IRC.chk" B after Tr= -0.000090 0.000073 0.000070 Rot= 1.000000 0.000002 -0.000294 -0.000089 Ang= 0.04 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=4722917. 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) = -231.684365958 A.U. after 10 cycles NFock= 10 Conv=0.73D-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=4698849. 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 4.33D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.02D-03 9.37D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.94D-06 5.38D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.78D-08 4.90D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.70D-10 3.28D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.85D-12 1.76D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.74D-15 1.06D-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 0.000454604 -0.000058942 0.001098560 2 6 0.000674252 -0.000867004 -0.000055417 3 6 -0.000464305 0.000703303 -0.001674156 4 6 -0.000030809 -0.000394408 0.001589103 5 6 0.000208556 0.000854741 -0.000197427 6 6 -0.000788998 -0.000724406 -0.001030615 7 1 0.000081014 -0.000166021 0.000107607 8 1 0.000143549 -0.000248022 -0.000153296 9 1 0.000097191 0.000222670 -0.000255697 10 1 -0.000145775 -0.000214266 0.000140319 11 1 -0.000017088 -0.000032446 -0.000224142 12 1 -0.000060630 0.000147623 0.000235297 13 1 -0.000126488 0.000312836 -0.000514369 14 1 -0.000319458 0.000285271 0.000229633 15 1 0.000011123 -0.000179675 0.000564907 16 1 0.000283262 0.000358746 0.000139694 ------------------------------------------------------------------- Cartesian Forces: Max 0.001674156 RMS 0.000530982 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000509 at pt 23 Maximum DWI gradient std dev = 0.087800508 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29048 NET REACTION COORDINATE UP TO THIS POINT = 13.35563 # OF POINTS ALONG THE PATH = 46 # 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 2.078800 1.040471 -0.099362 2 6 0 1.446015 0.024772 0.448459 3 6 0 0.756788 -1.058912 -0.346507 4 6 0 -0.795445 -1.136254 -0.113675 5 6 0 -1.382515 0.144429 0.431221 6 6 0 -2.100534 1.005609 -0.256178 7 1 0 2.560389 1.796464 0.491218 8 1 0 1.403306 -0.064085 1.520419 9 1 0 -1.173028 0.345241 1.467016 10 1 0 -2.333627 0.852952 -1.294313 11 1 0 -2.483044 1.903615 0.190648 12 1 0 2.137576 1.159794 -1.165752 13 1 0 1.192833 -2.022498 -0.099597 14 1 0 0.941944 -0.881365 -1.399486 15 1 0 -1.272976 -1.388122 -1.053634 16 1 0 -1.010371 -1.941501 0.581939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316119 0.000000 3 C 2.493232 1.510422 0.000000 4 C 3.605499 2.586139 1.571502 0.000000 5 C 3.614569 2.831112 2.574783 1.510534 0.000000 6 C 4.182420 3.746540 3.526286 2.512198 1.315180 7 H 1.073423 2.093454 3.479645 4.497594 4.275431 8 H 2.073650 1.076484 2.212030 2.941822 2.998438 9 H 3.675768 2.828347 2.997449 2.199086 1.075677 10 H 4.575214 4.243681 3.755559 2.777922 2.093821 11 H 4.651832 4.362800 4.422851 3.490187 2.088965 12 H 1.074654 2.090983 2.738685 3.870570 3.996540 13 H 3.188529 2.134427 1.086093 2.176896 3.407310 14 H 2.583837 2.118978 1.083776 2.176419 3.131590 15 H 4.247717 3.412545 2.174476 1.083972 2.136705 16 H 4.347333 3.149266 2.182619 1.085585 2.124220 6 7 8 9 10 6 C 0.000000 7 H 4.786257 0.000000 8 H 4.071540 2.420689 0.000000 9 H 2.065369 4.122697 2.609195 0.000000 10 H 1.074877 5.294311 4.767425 3.038042 0.000000 11 H 1.073491 5.053518 4.554542 2.402871 1.825192 12 H 4.337358 1.824738 3.041800 4.307559 4.483563 13 H 4.476630 4.099236 2.550320 3.695641 4.704411 14 H 3.758257 3.655802 3.067025 3.767559 3.707868 15 H 2.655322 5.217551 3.942246 3.060754 2.491048 16 H 3.252130 5.170197 3.198636 2.457439 3.616669 11 12 13 14 15 11 H 0.000000 12 H 4.872701 0.000000 13 H 5.386156 3.486575 0.000000 14 H 4.692034 2.377077 1.747810 0.000000 15 H 3.721295 4.258674 2.718976 2.298323 0.000000 16 H 4.136036 4.752055 2.307631 2.976822 1.746508 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): 5.4664589 2.3312409 1.8515057 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 219.5974371761 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= 8.59D-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\boat guess\Boat_TS_QST2_Altered_Geometry_IRC.chk" B after Tr= -0.000092 0.000096 0.000076 Rot= 1.000000 -0.000006 -0.000290 -0.000089 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=4722890. 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) = -231.684800370 A.U. after 10 cycles NFock= 10 Conv=0.84D-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=4698817. 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 4.50D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.02D-03 9.10D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.92D-06 5.18D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.79D-08 5.18D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.66D-10 3.29D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.81D-12 1.78D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.74D-15 1.12D-08. 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 0.000439001 -0.000060372 0.001193210 2 6 0.000753695 -0.000977954 -0.000091131 3 6 -0.000553052 0.000803189 -0.001779421 4 6 0.000012822 -0.000365657 0.001749627 5 6 0.000223748 0.000909449 -0.000214126 6 6 -0.000818003 -0.000795138 -0.001125613 7 1 0.000086922 -0.000178725 0.000117547 8 1 0.000164587 -0.000275027 -0.000174753 9 1 0.000101875 0.000238585 -0.000259938 10 1 -0.000151366 -0.000231718 0.000133383 11 1 -0.000017683 -0.000036780 -0.000245203 12 1 -0.000077133 0.000164641 0.000263091 13 1 -0.000136563 0.000320823 -0.000537141 14 1 -0.000336165 0.000302814 0.000229022 15 1 0.000009001 -0.000186057 0.000584817 16 1 0.000298314 0.000367927 0.000156629 ------------------------------------------------------------------- Cartesian Forces: Max 0.001779421 RMS 0.000574264 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000522 at pt 23 Maximum DWI gradient std dev = 0.079297775 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29049 NET REACTION COORDINATE UP TO THIS POINT = 13.64612 # OF POINTS ALONG THE PATH = 47 # 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 2.082191 1.039836 -0.089306 2 6 0 1.452154 0.016493 0.447472 3 6 0 0.751277 -1.050494 -0.359828 4 6 0 -0.794399 -1.136960 -0.098603 5 6 0 -1.380322 0.151448 0.429138 6 6 0 -2.107370 0.999317 -0.265251 7 1 0 2.572482 1.784083 0.508988 8 1 0 1.420175 -0.091383 1.518160 9 1 0 -1.159784 0.371242 1.458718 10 1 0 -2.351859 0.828356 -1.297907 11 1 0 -2.486518 1.904272 0.170302 12 1 0 2.129949 1.177339 -1.154061 13 1 0 1.193699 -2.018784 -0.144143 14 1 0 0.915208 -0.847083 -1.411684 15 1 0 -1.285677 -1.413632 -1.024464 16 1 0 -0.989721 -1.928266 0.618550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316171 0.000000 3 C 2.492788 1.510438 0.000000 4 C 3.607394 2.583729 1.569978 0.000000 5 C 3.612065 2.835748 2.571156 1.510566 0.000000 6 C 4.193449 3.760868 3.518883 2.513035 1.315164 7 H 1.073427 2.093631 3.479433 4.498616 4.277444 8 H 2.074095 1.076584 2.212274 2.934534 3.014585 9 H 3.654285 2.823240 2.996764 2.198505 1.075631 10 H 4.600678 4.263330 3.746935 2.779655 2.093985 11 H 4.657010 4.376490 4.415314 3.490654 2.088793 12 H 1.074659 2.090904 2.737660 3.875795 3.985094 13 H 3.185526 2.135219 1.086205 2.175367 3.415280 14 H 2.582827 2.119089 1.083813 2.175078 3.107273 15 H 4.270428 3.421633 2.173198 1.084030 2.138081 16 H 4.329819 3.126357 2.181463 1.085644 2.124537 6 7 8 9 10 6 C 0.000000 7 H 4.807943 0.000000 8 H 4.100458 2.421490 0.000000 9 H 2.065059 4.102184 2.621782 0.000000 10 H 1.074887 5.331737 4.796290 3.037924 0.000000 11 H 1.073500 5.071748 4.589293 2.402170 1.825204 12 H 4.333191 1.824748 3.042072 4.277704 4.497675 13 H 4.474445 4.097489 2.555272 3.717562 4.691306 14 H 3.722832 3.654938 3.067582 3.745546 3.673386 15 H 2.659682 5.240443 3.941435 3.060689 2.497604 16 H 3.255916 5.146146 3.160860 2.454086 3.623147 11 12 13 14 15 11 H 0.000000 12 H 4.857380 0.000000 13 H 5.388250 3.480187 0.000000 14 H 4.652351 2.374921 1.748456 0.000000 15 H 3.725315 4.289106 2.699718 2.305387 0.000000 16 H 4.138801 4.745448 2.314566 2.986563 1.746978 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): 5.4882640 2.3237124 1.8499666 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 219.6017324328 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= 8.65D-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\boat guess\Boat_TS_QST2_Altered_Geometry_IRC.chk" B after Tr= -0.000095 0.000115 0.000081 Rot= 1.000000 -0.000013 -0.000286 -0.000089 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) = -231.685266833 A.U. after 10 cycles NFock= 10 Conv=0.90D-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=4698836. 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= 4.04D-02 4.68D-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= 1.02D-03 8.74D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.89D-06 5.21D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.79D-08 5.47D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.65D-10 3.38D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.80D-12 1.79D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.71D-15 1.10D-08. InvSVY: IOpt=1 It= 1 EMax= 5.83D-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 0.000430839 -0.000067074 0.001269521 2 6 0.000827292 -0.001073537 -0.000133384 3 6 -0.000633412 0.000890958 -0.001845860 4 6 0.000059403 -0.000318084 0.001873178 5 6 0.000227771 0.000954895 -0.000226909 6 6 -0.000849273 -0.000866909 -0.001198651 7 1 0.000092166 -0.000190787 0.000124237 8 1 0.000183006 -0.000297166 -0.000196326 9 1 0.000103601 0.000250677 -0.000264960 10 1 -0.000154802 -0.000246833 0.000130008 11 1 -0.000020280 -0.000042491 -0.000263025 12 1 -0.000090478 0.000178124 0.000288849 13 1 -0.000147268 0.000326637 -0.000549495 14 1 -0.000346510 0.000313782 0.000228936 15 1 0.000009175 -0.000186016 0.000597077 16 1 0.000308770 0.000373826 0.000166805 ------------------------------------------------------------------- Cartesian Forces: Max 0.001873178 RMS 0.000609189 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 48 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000527 at pt 23 Maximum DWI gradient std dev = 0.073225409 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29050 NET REACTION COORDINATE UP TO THIS POINT = 13.93662 # OF POINTS ALONG THE PATH = 48 # 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 2.085378 1.039169 -0.079212 2 6 0 1.458511 0.007936 0.446161 3 6 0 0.745487 -1.041960 -0.372835 4 6 0 -0.793057 -1.137235 -0.083562 5 6 0 -1.378254 0.158408 0.427064 6 6 0 -2.114099 0.992790 -0.274350 7 1 0 2.584564 1.771291 0.526649 8 1 0 1.437827 -0.119471 1.515081 9 1 0 -1.147039 0.397104 1.450026 10 1 0 -2.369491 0.803463 -1.301161 11 1 0 -2.490180 1.904568 0.149495 12 1 0 2.121567 1.195466 -1.141833 13 1 0 1.193273 -2.014310 -0.188169 14 1 0 0.888243 -0.813230 -1.422611 15 1 0 -1.297454 -1.438022 -0.994797 16 1 0 -0.968540 -1.914363 0.654021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316214 0.000000 3 C 2.492513 1.510443 0.000000 4 C 3.608620 2.581004 1.568399 0.000000 5 C 3.609543 2.840817 2.567294 1.510591 0.000000 6 C 4.204264 3.775264 3.511003 2.513675 1.315159 7 H 1.073432 2.093775 3.479318 4.498912 4.279630 8 H 2.074497 1.076686 2.212363 2.927175 3.031717 9 H 3.633089 2.819236 2.995894 2.198043 1.075586 10 H 4.625427 4.282476 3.737708 2.781007 2.094137 11 H 4.662291 4.390602 4.407312 3.491004 2.088660 12 H 1.074664 2.090836 2.736974 3.880266 3.973119 13 H 3.182994 2.135932 1.086314 2.173870 3.422275 14 H 2.582486 2.119393 1.083847 2.173660 3.082594 15 H 4.291658 3.429650 2.171937 1.084084 2.139348 16 H 4.311311 3.103066 2.180232 1.085703 2.125031 6 7 8 9 10 6 C 0.000000 7 H 4.829606 0.000000 8 H 4.129815 2.422186 0.000000 9 H 2.064829 4.082386 2.636781 0.000000 10 H 1.074900 5.368448 4.824801 3.037852 0.000000 11 H 1.073509 5.090485 4.625020 2.401636 1.825213 12 H 4.328333 1.824766 3.042327 4.247222 4.510948 13 H 4.470882 4.096026 2.559548 3.738404 4.676738 14 H 3.687041 3.654705 3.068123 3.722811 3.638856 15 H 2.663607 5.261611 3.939522 3.060633 2.503473 16 H 3.259711 5.121018 3.123087 2.451197 3.629322 11 12 13 14 15 11 H 0.000000 12 H 4.841339 0.000000 13 H 5.388827 3.474747 0.000000 14 H 4.612124 2.373771 1.749137 0.000000 15 H 3.728929 4.318169 2.680761 2.313150 0.000000 16 H 4.141760 4.737604 2.322221 2.995419 1.747480 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): 5.5110271 2.3163137 1.8486385 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 219.6116734518 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= 8.71D-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\boat guess\Boat_TS_QST2_Altered_Geometry_IRC.chk" B after Tr= -0.000098 0.000129 0.000086 Rot= 1.000000 -0.000019 -0.000280 -0.000088 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=4722961. 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) = -231.685757535 A.U. after 10 cycles NFock= 10 Conv=0.94D-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=4698910. 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= 4.03D-02 4.87D-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= 1.03D-03 8.25D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.85D-06 5.41D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.78D-08 5.80D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.63D-10 3.48D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.81D-12 1.79D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.67D-15 1.10D-08. InvSVY: IOpt=1 It= 1 EMax= 2.50D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000428367 -0.000077743 0.001325783 2 6 0.000893613 -0.001151695 -0.000179662 3 6 -0.000700998 0.000962575 -0.001873339 4 6 0.000105714 -0.000254994 0.001957105 5 6 0.000221599 0.000990748 -0.000235774 6 6 -0.000881830 -0.000936044 -0.001248281 7 1 0.000096406 -0.000201710 0.000127368 8 1 0.000198563 -0.000313879 -0.000218274 9 1 0.000102502 0.000258645 -0.000270118 10 1 -0.000156072 -0.000258971 0.000129641 11 1 -0.000024615 -0.000049493 -0.000277208 12 1 -0.000100703 0.000187708 0.000312905 13 1 -0.000158093 0.000330182 -0.000551483 14 1 -0.000350128 0.000318019 0.000229462 15 1 0.000011463 -0.000179884 0.000601709 16 1 0.000314213 0.000376535 0.000170167 ------------------------------------------------------------------- Cartesian Forces: Max 0.001957105 RMS 0.000634899 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 49 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000523 at pt 23 Maximum DWI gradient std dev = 0.068928330 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29050 NET REACTION COORDINATE UP TO THIS POINT = 14.22712 # OF POINTS ALONG THE PATH = 49 # 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 2.088466 1.038435 -0.069071 2 6 0 1.465114 -0.000879 0.444508 3 6 0 0.739463 -1.033320 -0.385497 4 6 0 -0.791443 -1.137033 -0.068604 5 6 0 -1.376330 0.165348 0.425003 6 6 0 -2.120854 0.985981 -0.283447 7 1 0 2.596755 1.758041 0.544184 8 1 0 1.456254 -0.148286 1.511124 9 1 0 -1.134767 0.422887 1.440930 10 1 0 -2.386701 0.778183 -1.304031 11 1 0 -2.494215 1.904426 0.128255 12 1 0 2.112587 1.214104 -1.129009 13 1 0 1.191585 -2.009116 -0.231506 14 1 0 0.861222 -0.779908 -1.432277 15 1 0 -1.308323 -1.461168 -0.964776 16 1 0 -0.946975 -1.899818 0.688260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316247 0.000000 3 C 2.492410 1.510435 0.000000 4 C 3.609230 2.578019 1.566796 0.000000 5 C 3.607104 2.846369 2.563259 1.510609 0.000000 6 C 4.215101 3.789852 3.502771 2.514097 1.315164 7 H 1.073439 2.093883 3.479301 4.498539 4.282088 8 H 2.074853 1.076790 2.212294 2.919812 3.049845 9 H 3.612233 2.816348 2.994848 2.197707 1.075540 10 H 4.649728 4.301256 3.728022 2.781938 2.094272 11 H 4.667959 4.405280 4.398973 3.491226 2.088569 12 H 1.074668 2.090780 2.736640 3.884031 3.960730 13 H 3.180935 2.136546 1.086419 2.172434 3.428336 14 H 2.582795 2.119881 1.083878 2.172198 3.057718 15 H 4.311436 3.436637 2.170724 1.084136 2.140482 16 H 4.291944 3.079538 2.178955 1.085760 2.125691 6 7 8 9 10 6 C 0.000000 7 H 4.851482 0.000000 8 H 4.159657 2.422766 0.000000 9 H 2.064684 4.063378 2.654157 0.000000 10 H 1.074918 5.404706 4.853014 3.037826 0.000000 11 H 1.073516 5.110029 4.661776 2.401286 1.825220 12 H 4.323082 1.824791 3.042562 4.216150 4.523743 13 H 4.466045 4.094834 2.563103 3.758137 4.660845 14 H 3.651158 3.655087 3.068651 3.699461 3.604594 15 H 2.667012 5.281089 3.936575 3.060589 2.508523 16 H 3.263441 5.094969 3.085527 2.448823 3.635069 11 12 13 14 15 11 H 0.000000 12 H 4.824923 0.000000 13 H 5.387983 3.470289 0.000000 14 H 4.571638 2.373599 1.749841 0.000000 15 H 3.732061 4.345881 2.662231 2.321551 0.000000 16 H 4.144856 4.728625 2.330527 3.003407 1.748003 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): 5.5350512 2.3088649 1.8474121 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 219.6252601692 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= 8.77D-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\boat guess\Boat_TS_QST2_Altered_Geometry_IRC.chk" B after Tr= -0.000101 0.000139 0.000090 Rot= 1.000000 -0.000024 -0.000274 -0.000088 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=4722961. 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) = -231.686264299 A.U. after 10 cycles NFock= 10 Conv=0.95D-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=4698910. 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 5.09D-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= 1.03D-03 7.67D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.80D-06 5.66D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.77D-08 6.20D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.61D-10 3.59D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.82D-12 1.78D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.61D-15 1.15D-08. InvSVY: IOpt=1 It= 1 EMax= 5.27D-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 0.000429886 -0.000091204 0.001361023 2 6 0.000951545 -0.001210934 -0.000227176 3 6 -0.000752150 0.001015079 -0.001863019 4 6 0.000148975 -0.000179951 0.002000402 5 6 0.000206332 0.001017218 -0.000241368 6 6 -0.000914867 -0.000999217 -0.001273629 7 1 0.000099362 -0.000211019 0.000126796 8 1 0.000211054 -0.000324723 -0.000240535 9 1 0.000098784 0.000262385 -0.000274960 10 1 -0.000155270 -0.000267621 0.000131861 11 1 -0.000030423 -0.000057577 -0.000287373 12 1 -0.000107869 0.000193084 0.000335349 13 1 -0.000168366 0.000331127 -0.000543427 14 1 -0.000346824 0.000315676 0.000230217 15 1 0.000015498 -0.000168301 0.000598677 16 1 0.000314334 0.000375978 0.000167163 ------------------------------------------------------------------- Cartesian Forces: Max 0.002000402 RMS 0.000650966 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000513 at pt 23 Maximum DWI gradient std dev = 0.065851842 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29050 NET REACTION COORDINATE UP TO THIS POINT = 14.51762 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Maximum number of steps reached. Calculation of FORWARD path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -231.602801 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 0.00000 0.00000 2 -0.00111 0.29051 3 -0.00423 0.58095 4 -0.00886 0.87138 5 -0.01442 1.16181 6 -0.02045 1.45223 7 -0.02658 1.74266 8 -0.03256 2.03309 9 -0.03819 2.32351 10 -0.04333 2.61389 11 -0.04787 2.90418 12 -0.05180 3.19435 13 -0.05517 3.48444 14 -0.05806 3.77460 15 -0.06058 4.06489 16 -0.06278 4.35530 17 -0.06471 4.64575 18 -0.06641 4.93624 19 -0.06791 5.22674 20 -0.06922 5.51724 21 -0.07038 5.80773 22 -0.07140 6.09821 23 -0.07230 6.38867 24 -0.07311 6.67912 25 -0.07383 6.96957 26 -0.07450 7.26003 27 -0.07510 7.55050 28 -0.07566 7.84099 29 -0.07618 8.13150 30 -0.07667 8.42201 31 -0.07711 8.71253 32 -0.07753 9.00305 33 -0.07790 9.29356 34 -0.07825 9.58407 35 -0.07856 9.87457 36 -0.07885 10.16507 37 -0.07910 10.45556 38 -0.07933 10.74601 39 -0.07953 11.03634 40 -0.07971 11.32630 41 -0.07988 11.61557 42 -0.08006 11.90457 43 -0.08027 12.19419 44 -0.08052 12.48433 45 -0.08082 12.77470 46 -0.08117 13.06515 47 -0.08157 13.35563 48 -0.08200 13.64612 49 -0.08247 13.93662 50 -0.08296 14.22712 51 -0.08346 14.51762 -------------------------------------------------------------------------- Total number of points: 50 Total number of gradient calculations: 51 Total number of Hessian calculations: 51 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 2.088466 1.038435 -0.069071 2 6 0 1.465114 -0.000879 0.444508 3 6 0 0.739463 -1.033320 -0.385497 4 6 0 -0.791443 -1.137033 -0.068604 5 6 0 -1.376330 0.165348 0.425003 6 6 0 -2.120854 0.985981 -0.283447 7 1 0 2.596755 1.758041 0.544184 8 1 0 1.456254 -0.148286 1.511124 9 1 0 -1.134767 0.422887 1.440930 10 1 0 -2.386701 0.778183 -1.304031 11 1 0 -2.494215 1.904426 0.128255 12 1 0 2.112587 1.214104 -1.129009 13 1 0 1.191585 -2.009116 -0.231506 14 1 0 0.861222 -0.779908 -1.432277 15 1 0 -1.308323 -1.461168 -0.964776 16 1 0 -0.946975 -1.899818 0.688260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316247 0.000000 3 C 2.492410 1.510435 0.000000 4 C 3.609230 2.578019 1.566796 0.000000 5 C 3.607104 2.846369 2.563259 1.510609 0.000000 6 C 4.215101 3.789852 3.502771 2.514097 1.315164 7 H 1.073439 2.093883 3.479301 4.498539 4.282088 8 H 2.074853 1.076790 2.212294 2.919812 3.049845 9 H 3.612233 2.816348 2.994848 2.197707 1.075540 10 H 4.649728 4.301256 3.728022 2.781938 2.094272 11 H 4.667959 4.405280 4.398973 3.491226 2.088569 12 H 1.074668 2.090780 2.736640 3.884031 3.960730 13 H 3.180935 2.136546 1.086419 2.172434 3.428336 14 H 2.582795 2.119881 1.083878 2.172198 3.057718 15 H 4.311436 3.436637 2.170724 1.084136 2.140482 16 H 4.291944 3.079538 2.178955 1.085760 2.125691 6 7 8 9 10 6 C 0.000000 7 H 4.851482 0.000000 8 H 4.159657 2.422766 0.000000 9 H 2.064684 4.063378 2.654157 0.000000 10 H 1.074918 5.404706 4.853014 3.037826 0.000000 11 H 1.073516 5.110029 4.661776 2.401286 1.825220 12 H 4.323082 1.824791 3.042562 4.216150 4.523743 13 H 4.466045 4.094834 2.563103 3.758137 4.660845 14 H 3.651158 3.655087 3.068651 3.699461 3.604594 15 H 2.667012 5.281089 3.936575 3.060589 2.508523 16 H 3.263441 5.094969 3.085527 2.448823 3.635069 11 12 13 14 15 11 H 0.000000 12 H 4.824923 0.000000 13 H 5.387983 3.470289 0.000000 14 H 4.571638 2.373599 1.749841 0.000000 15 H 3.732061 4.345881 2.662231 2.321551 0.000000 16 H 4.144856 4.728625 2.330527 3.003407 1.748003 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): 5.5350512 2.3088649 1.8474121 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.17078 -11.16887 -11.16861 -11.16829 -11.15528 Alpha occ. eigenvalues -- -11.15301 -1.09681 -1.04714 -0.97456 -0.86649 Alpha occ. eigenvalues -- -0.77259 -0.73516 -0.65883 -0.62620 -0.60679 Alpha occ. eigenvalues -- -0.58466 -0.55944 -0.52475 -0.49501 -0.48026 Alpha occ. eigenvalues -- -0.45808 -0.35924 -0.35732 Alpha virt. eigenvalues -- 0.18235 0.20499 0.27633 0.28384 0.31242 Alpha virt. eigenvalues -- 0.31984 0.32807 0.33903 0.36050 0.37647 Alpha virt. eigenvalues -- 0.40189 0.41794 0.45496 0.47640 0.55931 Alpha virt. eigenvalues -- 0.59596 0.61816 0.83998 0.92628 0.93400 Alpha virt. eigenvalues -- 0.95268 0.96798 1.01571 1.02887 1.05274 Alpha virt. eigenvalues -- 1.09095 1.09794 1.10981 1.12267 1.13603 Alpha virt. eigenvalues -- 1.19315 1.19703 1.28493 1.30661 1.34562 Alpha virt. eigenvalues -- 1.34738 1.36575 1.38245 1.40501 1.41499 Alpha virt. eigenvalues -- 1.42947 1.45696 1.60193 1.65347 1.71967 Alpha virt. eigenvalues -- 1.75518 1.80929 1.96472 2.19283 2.25729 Alpha virt. eigenvalues -- 2.58469 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.185568 0.547776 -0.082168 0.000605 0.000949 -0.000176 2 C 0.547776 5.280223 0.274507 -0.072274 -0.014324 -0.000563 3 C -0.082168 0.274507 5.438363 0.233347 -0.077528 0.001546 4 C 0.000605 -0.072274 0.233347 5.452407 0.270163 -0.078647 5 C 0.000949 -0.014324 -0.077528 0.270163 5.268821 0.545943 6 C -0.000176 -0.000563 0.001546 -0.078647 0.545943 5.193472 7 H 0.395499 -0.051152 0.002736 -0.000073 0.000032 0.000008 8 H -0.040358 0.398623 -0.039591 0.000568 -0.000275 -0.000008 9 H 0.000097 0.001449 -0.000223 -0.040920 0.400368 -0.041956 10 H -0.000009 0.000018 0.000008 -0.001777 -0.054970 0.399851 11 H 0.000004 0.000005 -0.000068 0.002558 -0.051112 0.396837 12 H 0.400346 -0.054957 -0.001965 0.000029 0.000039 -0.000003 13 H 0.000957 -0.048788 0.384865 -0.045098 0.003771 -0.000038 14 H 0.001407 -0.053045 0.393688 -0.041118 0.001650 0.000480 15 H -0.000053 0.003242 -0.038550 0.392362 -0.047815 0.000651 16 H -0.000015 0.001444 -0.045748 0.387884 -0.048930 0.001872 7 8 9 10 11 12 1 C 0.395499 -0.040358 0.000097 -0.000009 0.000004 0.400346 2 C -0.051152 0.398623 0.001449 0.000018 0.000005 -0.054957 3 C 0.002736 -0.039591 -0.000223 0.000008 -0.000068 -0.001965 4 C -0.000073 0.000568 -0.040920 -0.001777 0.002558 0.000029 5 C 0.000032 -0.000275 0.400368 -0.054970 -0.051112 0.000039 6 C 0.000008 -0.000008 -0.041956 0.399851 0.396837 -0.000003 7 H 0.468598 -0.001969 0.000002 0.000000 0.000000 -0.021709 8 H -0.001969 0.460835 0.000492 0.000000 -0.000001 0.002286 9 H 0.000002 0.000492 0.458842 0.002361 -0.002250 0.000002 10 H 0.000000 0.000000 0.002361 0.473501 -0.021921 0.000000 11 H 0.000000 -0.000001 -0.002250 -0.021921 0.467346 0.000000 12 H -0.021709 0.002286 0.000002 0.000000 0.000000 0.468195 13 H -0.000065 -0.000454 -0.000012 -0.000001 0.000000 0.000081 14 H 0.000087 0.002263 0.000000 0.000017 -0.000001 0.002562 15 H 0.000001 -0.000017 0.002181 0.002081 0.000034 -0.000002 16 H 0.000001 0.000453 -0.001249 0.000035 -0.000062 0.000000 13 14 15 16 1 C 0.000957 0.001407 -0.000053 -0.000015 2 C -0.048788 -0.053045 0.003242 0.001444 3 C 0.384865 0.393688 -0.038550 -0.045748 4 C -0.045098 -0.041118 0.392362 0.387884 5 C 0.003771 0.001650 -0.047815 -0.048930 6 C -0.000038 0.000480 0.000651 0.001872 7 H -0.000065 0.000087 0.000001 0.000001 8 H -0.000454 0.002263 -0.000017 0.000453 9 H -0.000012 0.000000 0.002181 -0.001249 10 H -0.000001 0.000017 0.002081 0.000035 11 H 0.000000 -0.000001 0.000034 -0.000062 12 H 0.000081 0.002562 -0.000002 0.000000 13 H 0.509033 -0.023371 0.000658 -0.002993 14 H -0.023371 0.496446 -0.003851 0.002695 15 H 0.000658 -0.003851 0.489984 -0.023758 16 H -0.002993 0.002695 -0.023758 0.511379 Mulliken charges: 1 1 C -0.410429 2 C -0.212182 3 C -0.443217 4 C -0.460015 5 C -0.196783 6 C -0.419269 7 H 0.208006 8 H 0.217153 9 H 0.220818 10 H 0.200805 11 H 0.208630 12 H 0.205095 13 H 0.221452 14 H 0.220092 15 H 0.222850 16 H 0.216993 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002673 2 C 0.004971 3 C -0.001673 4 C -0.020172 5 C 0.024036 6 C -0.009834 APT charges: 1 1 C -0.899060 2 C -0.488346 3 C -0.899520 4 C -0.992528 5 C -0.427983 6 C -0.908222 7 H 0.596114 8 H 0.425574 9 H 0.387603 10 H 0.438166 11 H 0.569895 12 H 0.393756 13 H 0.499591 14 H 0.386496 15 H 0.458359 16 H 0.460103 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.090810 2 C -0.062772 3 C -0.013432 4 C -0.074066 5 C -0.040379 6 C 0.099839 Electronic spatial extent (au): = 717.3158 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0748 Y= -0.3273 Z= 0.0535 Tot= 0.3400 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.8821 YY= -38.0632 ZZ= -36.5312 XY= 0.1937 XZ= 0.9116 YZ= 0.1432 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.0566 YY= 0.7624 ZZ= 2.2943 XY= 0.1937 XZ= 0.9116 YZ= 0.1432 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0907 YYY= 0.0727 ZZZ= 0.8813 XYY= 0.2599 XXY= 7.1519 XXZ= -2.4047 XZZ= 0.3700 YZZ= 0.6459 YYZ= 1.4734 XYZ= -0.5157 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -675.9202 YYYY= -258.3419 ZZZZ= -96.2296 XXXY= 1.6158 XXXZ= 2.0425 YYYX= -3.3479 YYYZ= -3.9756 ZZZX= -5.4904 ZZZY= -5.5301 XXYY= -133.2665 XXZZ= -115.1280 YYZZ= -60.2930 XXYZ= -0.2842 YYXZ= -2.8165 ZZXY= 1.7348 N-N= 2.196252601692D+02 E-N=-9.775163573328D+02 KE= 2.312696929995D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 39.604 0.689 52.692 4.338 -6.471 48.756 This type of calculation cannot be archived. "MATHEMATICS IS THE ART OF GIVING THE SAME NAME TO DIFFERENT THINGS." - H. POINCARE Job cpu time: 0 days 0 hours 5 minutes 18.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 01 15:46:33 2016.