Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10844. 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 08-Dec-2015 ****************************************** %chk=D:\Transition states\Tut part 2\100stepIRC.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(forward,maxpoints=100,calcall) hf/3-21g geom=connectivity integ ral=grid=ultrafine ---------------------------------------------------------------------- 1/10=4,18=10,22=1,38=1,42=100,44=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=100,44=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=100,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.44082 0.00118 0.30534 H 1.80314 0.00035 1.3185 C 1.06859 -1.20876 -0.25358 H 1.35899 -2.12928 0.21799 H 0.89937 -1.27553 -1.31107 C 1.07544 1.20726 -0.25371 H 1.35909 2.1291 0.21918 H 0.89442 1.27445 -1.30895 C -1.44101 0.00148 -0.30523 H -1.80424 0.00069 -1.31805 C -1.06874 -1.20856 0.25349 H -1.35975 -2.129 -0.2179 H -0.89907 -1.2754 1.3109 C -1.07503 1.20748 0.25362 H -1.35882 2.1294 -0.21904 H -0.89355 1.27464 1.30879 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 = 100 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 1.440824 0.001185 0.305341 2 1 0 1.803140 0.000346 1.318498 3 6 0 1.068594 -1.208755 -0.253578 4 1 0 1.358989 -2.129280 0.217993 5 1 0 0.899372 -1.275529 -1.311069 6 6 0 1.075437 1.207264 -0.253706 7 1 0 1.359095 2.129099 0.219176 8 1 0 0.894421 1.274446 -1.308952 9 6 0 -1.441013 0.001484 -0.305230 10 1 0 -1.804244 0.000695 -1.318052 11 6 0 -1.068741 -1.208562 0.253494 12 1 0 -1.359747 -2.129002 -0.217898 13 1 0 -0.899073 -1.275401 1.310903 14 6 0 -1.075031 1.207483 0.253622 15 1 0 -1.358824 2.129396 -0.219045 16 1 0 -0.893548 1.274639 1.308788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075993 0.000000 3 C 1.383799 2.114925 0.000000 4 H 2.133825 2.437969 1.074279 0.000000 5 H 2.129777 3.059294 1.073025 1.810572 0.000000 6 C 1.378647 2.111404 2.416029 3.381631 2.704307 7 H 2.131225 2.436652 3.383660 4.258379 3.760915 8 H 2.127367 3.058201 2.703782 3.759353 2.549981 9 C 2.945807 3.627812 2.786659 3.557236 2.849539 10 H 3.628480 4.468178 3.293792 4.111236 2.989704 11 C 2.786412 3.292931 2.196662 2.596700 2.515117 12 H 3.557340 4.110777 2.597107 2.753456 2.650860 13 H 2.848850 2.988234 2.514708 2.649982 3.179488 14 C 2.790584 3.297728 3.269647 4.130341 3.537213 15 H 3.555600 4.110341 4.127566 5.070880 4.229122 16 H 2.842162 2.982623 3.529623 4.224976 4.072048 6 7 8 9 10 6 C 0.000000 7 H 1.074177 0.000000 8 H 1.072765 1.811498 0.000000 9 C 2.790893 3.555608 2.842910 0.000000 10 H 3.298667 4.110947 2.984177 1.075986 0.000000 11 C 3.269705 4.127414 3.529954 1.383825 2.114953 12 H 4.130626 5.070952 4.225533 2.133823 2.437934 13 H 3.536993 4.228689 4.072098 2.129794 3.059274 14 C 2.209502 2.602985 2.514928 1.378656 2.111457 15 H 2.603297 2.753020 2.644985 2.131242 2.436716 16 H 2.514524 2.644193 3.170078 2.127369 3.058201 11 12 13 14 15 11 C 0.000000 12 H 1.074292 0.000000 13 H 1.073018 1.810548 0.000000 14 C 2.416054 3.381645 2.704352 0.000000 15 H 3.383697 4.258398 3.760951 1.074186 0.000000 16 H 2.703818 3.759373 2.550047 1.072764 1.811454 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): 4.5612640 3.6577086 2.3276291 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 227.6513298058 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 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=4724409. 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) = -231.615075207 A.U. after 12 cycles NFock= 12 Conv=0.32D-08 -V/T= 2.0022 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=4700817. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 7.56D-02 1.38D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.93D-03 2.80D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.14D-05 1.50D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.38D-07 1.32D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.41D-09 7.79D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.93D-12 5.66D-07. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.08D-14 2.64D-08. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 298 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.17080 -11.17002 -11.16960 -11.16896 -11.15295 Alpha occ. eigenvalues -- -11.15293 -1.08941 -1.03957 -0.93984 -0.87955 Alpha occ. eigenvalues -- -0.75802 -0.74720 -0.65311 -0.63700 -0.60329 Alpha occ. eigenvalues -- -0.57895 -0.52962 -0.51260 -0.50414 -0.49610 Alpha occ. eigenvalues -- -0.47963 -0.30308 -0.30006 Alpha virt. eigenvalues -- 0.15736 0.16932 0.28182 0.28801 0.31322 Alpha virt. eigenvalues -- 0.31939 0.32718 0.32982 0.37696 0.38178 Alpha virt. eigenvalues -- 0.38746 0.38748 0.41745 0.53961 0.53996 Alpha virt. eigenvalues -- 0.58251 0.58649 0.87511 0.88070 0.88583 Alpha virt. eigenvalues -- 0.93205 0.98219 0.99683 1.06187 1.07147 Alpha virt. eigenvalues -- 1.07220 1.08328 1.11609 1.13256 1.18275 Alpha virt. eigenvalues -- 1.24260 1.30022 1.30341 1.31635 1.33892 Alpha virt. eigenvalues -- 1.34746 1.38108 1.40388 1.41073 1.43297 Alpha virt. eigenvalues -- 1.46200 1.51083 1.60769 1.64742 1.65678 Alpha virt. eigenvalues -- 1.75774 1.86233 1.97209 2.23264 2.26157 Alpha virt. eigenvalues -- 2.66039 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.272398 0.405860 0.437052 -0.046009 -0.051632 0.445543 2 H 0.405860 0.464155 -0.040767 -0.002135 0.002190 -0.040995 3 C 0.437052 -0.040767 5.303023 0.389529 0.396764 -0.105918 4 H -0.046009 -0.002135 0.389529 0.471327 -0.023645 0.003070 5 H -0.051632 0.002190 0.396764 -0.023645 0.470177 0.000617 6 C 0.445543 -0.040995 -0.105918 0.003070 0.000617 5.303356 7 H -0.046256 -0.002136 0.003050 -0.000058 -0.000016 0.389937 8 H -0.051740 0.002198 0.000555 -0.000016 0.001812 0.397431 9 C -0.038228 0.000026 -0.036410 0.000514 -0.003637 -0.035581 10 H 0.000025 0.000003 0.000149 -0.000007 0.000260 0.000113 11 C -0.036443 0.000149 0.102394 -0.006829 -0.011895 -0.016804 12 H 0.000514 -0.000007 -0.006815 -0.000038 -0.000234 0.000125 13 H -0.003648 0.000262 -0.011920 -0.000235 0.000519 0.000321 14 C -0.035620 0.000114 -0.016806 0.000125 0.000321 0.090421 15 H 0.000498 -0.000007 0.000120 0.000000 -0.000005 -0.006215 16 H -0.003771 0.000267 0.000318 -0.000005 0.000002 -0.011557 7 8 9 10 11 12 1 C -0.046256 -0.051740 -0.038228 0.000025 -0.036443 0.000514 2 H -0.002136 0.002198 0.000026 0.000003 0.000149 -0.000007 3 C 0.003050 0.000555 -0.036410 0.000149 0.102394 -0.006815 4 H -0.000058 -0.000016 0.000514 -0.000007 -0.006829 -0.000038 5 H -0.000016 0.001812 -0.003637 0.000260 -0.011895 -0.000234 6 C 0.389937 0.397431 -0.035581 0.000113 -0.016804 0.000125 7 H 0.470545 -0.023575 0.000497 -0.000007 0.000120 0.000000 8 H -0.023575 0.469087 -0.003759 0.000265 0.000318 -0.000005 9 C 0.000497 -0.003759 5.272335 0.405860 0.437046 -0.046008 10 H -0.000007 0.000265 0.405860 0.464126 -0.040762 -0.002135 11 C 0.000120 0.000318 0.437046 -0.040762 5.303030 0.389529 12 H 0.000000 -0.000005 -0.046008 -0.002135 0.389529 0.471344 13 H -0.000005 0.000002 -0.051635 0.002190 0.396771 -0.023651 14 C -0.006226 -0.011534 0.445542 -0.040984 -0.105905 0.003070 15 H -0.000051 -0.000247 -0.046250 -0.002136 0.003049 -0.000058 16 H -0.000248 0.000516 -0.051745 0.002198 0.000556 -0.000016 13 14 15 16 1 C -0.003648 -0.035620 0.000498 -0.003771 2 H 0.000262 0.000114 -0.000007 0.000267 3 C -0.011920 -0.016806 0.000120 0.000318 4 H -0.000235 0.000125 0.000000 -0.000005 5 H 0.000519 0.000321 -0.000005 0.000002 6 C 0.000321 0.090421 -0.006215 -0.011557 7 H -0.000005 -0.006226 -0.000051 -0.000248 8 H 0.000002 -0.011534 -0.000247 0.000516 9 C -0.051635 0.445542 -0.046250 -0.051745 10 H 0.002190 -0.040984 -0.002136 0.002198 11 C 0.396771 -0.105905 0.003049 0.000556 12 H -0.023651 0.003070 -0.000058 -0.000016 13 H 0.470210 0.000619 -0.000016 0.001812 14 C 0.000619 5.303361 0.389936 0.397441 15 H -0.000016 0.389936 0.470558 -0.023583 16 H 0.001812 0.397441 -0.023583 0.469126 Mulliken charges: 1 1 C -0.248542 2 H 0.210825 3 C -0.414317 4 H 0.214412 5 H 0.218402 6 C -0.413865 7 H 0.214431 8 H 0.218691 9 C -0.248568 10 H 0.210842 11 C -0.414324 12 H 0.214385 13 H 0.218405 14 C -0.413874 15 H 0.214409 16 H 0.218689 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.037718 3 C 0.018497 6 C 0.019257 9 C -0.037726 11 C 0.018466 14 C 0.019224 APT charges: 1 1 C -0.404266 2 H 0.470988 3 C -0.963285 4 H 0.534766 5 H 0.393555 6 C -0.958146 7 H 0.534359 8 H 0.392071 9 C -0.404555 10 H 0.471237 11 C -0.963305 12 H 0.534843 13 H 0.393488 14 C -0.958185 15 H 0.534424 16 H 0.392008 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.066722 3 C -0.034964 6 C -0.031716 9 C 0.066683 11 C -0.034973 14 C -0.031752 Electronic spatial extent (au): = 595.1104 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.0019 Z= 0.0001 Tot= 0.0019 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.9688 YY= -35.6221 ZZ= -36.6047 XY= 0.0012 XZ= 1.9038 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2369 YY= 3.1098 ZZ= 2.1272 XY= 0.0012 XZ= 1.9038 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0092 YYY= 0.1188 ZZZ= 0.0003 XYY= -0.0003 XXY= -0.1204 XXZ= -0.0068 XZZ= 0.0027 YZZ= 0.0092 YYZ= 0.0011 XYZ= 0.0274 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -442.5967 YYYY= -307.7600 ZZZZ= -87.0990 XXXY= 0.0085 XXXZ= 13.5761 YYYX= 0.0025 YYYZ= -0.0013 ZZZX= 2.5941 ZZZY= -0.0003 XXYY= -116.5039 XXZZ= -78.8468 YYZZ= -68.7607 XXYZ= -0.0002 YYXZ= 4.1313 ZZXY= 0.0005 N-N= 2.276513298058D+02 E-N=-9.935741298876D+02 KE= 2.311142033253D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 64.229 0.002 74.122 4.800 -0.001 46.326 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 -0.000015701 -0.000024860 0.000003594 2 1 0.000013352 0.000000757 -0.000004797 3 6 -0.012941937 0.000015189 0.003089986 4 1 0.000005542 -0.000002513 -0.000004289 5 1 -0.000020757 -0.000001407 0.000005758 6 6 -0.009341459 0.000009832 0.002201371 7 1 0.000009575 -0.000001105 -0.000001708 8 1 -0.000004678 0.000001307 0.000001349 9 6 0.000023202 -0.000036059 0.000005365 10 1 0.000008604 0.000004800 -0.000005875 11 6 0.012917961 0.000025694 -0.003093624 12 1 0.000011495 0.000001357 0.000002061 13 1 0.000013804 -0.000000280 -0.000001122 14 6 0.009323233 0.000014519 -0.002193048 15 1 -0.000000737 -0.000005671 -0.000004764 16 1 -0.000001500 -0.000001562 -0.000000257 ------------------------------------------------------------------- Cartesian Forces: Max 0.012941937 RMS 0.003345807 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 0.3186 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 1.440831 0.007999 0.305415 2 1 0 1.803432 0.002939 1.318459 3 6 0 1.045168 -1.212218 -0.250599 4 1 0 1.357122 -2.128821 0.216381 5 1 0 0.908724 -1.277861 -1.314161 6 6 0 1.098441 1.203988 -0.256580 7 1 0 1.361404 2.129529 0.220593 8 1 0 0.884697 1.272104 -1.305453 9 6 0 -1.441029 0.008297 -0.305296 10 1 0 -1.804544 0.003280 -1.318006 11 6 0 -1.045326 -1.212029 0.250520 12 1 0 -1.357861 -2.128541 -0.216279 13 1 0 -0.908458 -1.277726 1.314020 14 6 0 -1.098045 1.204213 0.256508 15 1 0 -1.361165 2.129827 -0.220453 16 1 0 -0.883815 1.272299 1.305282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075994 0.000000 3 C 1.398081 2.124504 0.000000 4 H 2.140312 2.440937 1.074964 0.000000 5 H 2.135322 3.061314 1.074286 1.807693 0.000000 6 C 1.365085 2.102445 2.416800 3.376125 2.704449 7 H 2.124710 2.433738 3.389587 4.258354 3.764398 8 H 2.121825 3.056103 2.703761 3.755723 2.550093 9 C 2.945859 3.628104 2.770167 3.559364 2.862402 10 H 3.628771 4.468606 3.276835 4.110514 3.000526 11 C 2.769920 3.275983 2.149718 2.571659 2.504171 12 H 3.559444 4.110037 2.572036 2.749241 2.658271 13 H 2.861736 2.999078 2.503793 2.657448 3.195228 14 C 2.806994 3.315022 3.269505 4.139876 3.557361 15 H 3.553854 4.111761 4.118326 5.071094 4.238034 16 H 2.828811 2.971993 3.509212 4.216055 4.071608 6 7 8 9 10 6 C 0.000000 7 H 1.073997 0.000000 8 H 1.072595 1.814178 0.000000 9 C 2.807305 3.553845 2.829580 0.000000 10 H 3.315968 4.112353 2.973565 1.075987 0.000000 11 C 3.269560 4.118161 3.509552 1.398108 2.124538 12 H 4.140144 5.071136 4.216604 2.140308 2.440899 13 H 3.557152 4.237598 4.071692 2.135338 3.061291 14 C 2.255618 2.628001 2.524994 1.365093 2.102493 15 H 2.628335 2.758061 2.637576 2.124728 2.433806 16 H 2.524563 2.636741 3.153342 2.121828 3.056107 11 12 13 14 15 11 C 0.000000 12 H 1.074977 0.000000 13 H 1.074281 1.807668 0.000000 14 C 2.416824 3.376135 2.704496 0.000000 15 H 3.389627 4.258372 3.764435 1.074004 0.000000 16 H 2.703792 3.755740 2.550159 1.072594 1.814135 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): 4.5608060 3.6573226 2.3273104 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 227.6469557741 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.09D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "D:\Transition states\Tut part 2\100stepIRC.chk" B after Tr= -0.000009 -0.000061 0.000008 Rot= 1.000000 0.000000 -0.000006 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=4724409. 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) = -231.616502327 A.U. after 11 cycles NFock= 11 Conv=0.45D-08 -V/T= 2.0022 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=4700817. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 7.44D-02 1.34D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.77D-03 2.74D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.94D-05 1.42D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.25D-07 9.69D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.37D-09 7.93D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.59D-12 4.99D-07. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.89D-14 2.35D-08. InvSVY: IOpt=1 It= 1 EMax= 7.77D-16 Solved reduced A of dimension 298 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000175601 0.002815647 0.000435958 2 1 0.000065329 0.000103554 -0.000017639 3 6 -0.024645912 -0.001977420 0.004334149 4 1 -0.000046146 0.000137862 -0.000129024 5 1 0.000333990 -0.000065761 0.000230941 6 6 0.001097474 -0.000798220 0.000415406 7 1 0.000225516 -0.000095607 -0.000033640 8 1 -0.000298399 -0.000123285 0.000470053 9 6 -0.000167982 0.002803815 -0.000427330 10 1 -0.000043508 0.000107268 0.000007066 11 6 0.024621734 -0.001968339 -0.004338272 12 1 0.000064348 0.000141444 0.000126536 13 1 -0.000342064 -0.000064363 -0.000226302 14 6 -0.001115122 -0.000790658 -0.000404891 15 1 -0.000217569 -0.000099865 0.000027068 16 1 0.000292711 -0.000126072 -0.000470077 ------------------------------------------------------------------- Cartesian Forces: Max 0.024645912 RMS 0.005165034 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 = 0.000006181 at pt 1 Maximum DWI gradient std dev = 0.026149635 at pt -1 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met 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 1.440236 0.006627 0.305424 2 1 0 1.803946 0.002368 1.318087 3 6 0 1.040377 -1.211543 -0.248879 4 1 0 1.355455 -2.128190 0.216493 5 1 0 0.904778 -1.277346 -1.312342 6 6 0 1.086045 1.204633 -0.254118 7 1 0 1.359175 2.129006 0.220196 8 1 0 0.884841 1.272644 -1.305395 9 6 0 -1.440425 0.006922 -0.305306 10 1 0 -1.804869 0.002733 -1.317703 11 6 0 -1.040550 -1.211347 0.248805 12 1 0 -1.356084 -2.127912 -0.216427 13 1 0 -0.904581 -1.277208 1.312216 14 6 0 -1.085663 1.204856 0.254052 15 1 0 -1.358862 2.129291 -0.220107 16 1 0 -0.884031 1.272834 1.305246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076006 0.000000 3 C 1.396810 2.124147 0.000000 4 H 2.138351 2.440069 1.075215 0.000000 5 H 2.133652 3.060283 1.074091 1.806760 0.000000 6 C 1.368852 2.105386 2.416613 3.376650 2.704240 7 H 2.125636 2.434291 3.388352 4.257200 3.762763 8 H 2.122734 3.056306 2.703997 3.755435 2.550078 9 C 2.944690 3.627860 2.764456 3.556392 2.857174 10 H 3.628396 4.468885 3.272961 4.108799 2.996801 11 C 2.764229 3.272251 2.139613 2.565635 2.495163 12 H 3.556401 4.108359 2.565893 2.745880 2.652544 13 H 2.856577 2.995575 2.494833 2.651894 3.187803 14 C 2.796168 3.305751 3.257602 4.131545 3.546375 15 H 3.552018 4.110133 4.113192 5.067966 4.233464 16 H 2.829336 2.973125 3.505821 4.215169 4.068786 6 7 8 9 10 6 C 0.000000 7 H 1.074263 0.000000 8 H 1.072516 1.812670 0.000000 9 C 2.796458 3.552063 2.830034 0.000000 10 H 3.306532 4.110638 2.974453 1.076004 0.000000 11 C 3.257651 4.113083 3.506120 1.396824 2.124175 12 H 4.131739 5.067999 4.215611 2.138347 2.440054 13 H 3.546199 4.233130 4.068865 2.133658 3.060267 14 C 2.230370 2.613892 2.513833 1.368862 2.105415 15 H 2.614138 2.753469 2.635507 2.125643 2.434315 16 H 2.513457 2.634832 3.153467 2.122730 3.056298 11 12 13 14 15 11 C 0.000000 12 H 1.075218 0.000000 13 H 1.074089 1.806738 0.000000 14 C 2.416630 3.376658 2.704282 0.000000 15 H 3.388371 4.257205 3.762794 1.074264 0.000000 16 H 2.704019 3.755448 2.550134 1.072513 1.812646 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): 4.5637095 3.6846607 2.3378604 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 227.9274395683 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "D:\Transition states\Tut part 2\100stepIRC.chk" B after Tr= 0.000005 0.000024 -0.000002 Rot= 1.000000 0.000000 -0.000024 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=4724409. 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) = -231.616869071 A.U. after 11 cycles NFock= 11 Conv=0.14D-08 -V/T= 2.0022 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 Calling FoFJK, ICntrl= 2127 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 -0.001217844 0.003024441 0.000171243 2 1 0.000104036 0.000093991 -0.000065544 3 6 -0.021303542 -0.001625007 0.003918647 4 1 -0.000415090 0.000107807 -0.000070935 5 1 0.000008943 -0.000080954 0.000098547 6 6 0.001392710 -0.001387947 0.000815831 7 1 -0.000179672 -0.000046079 0.000038393 8 1 -0.000666908 -0.000087734 0.000308246 9 6 0.001232854 0.003023788 -0.000177535 10 1 -0.000087756 0.000094883 0.000059568 11 6 0.021289062 -0.001622628 -0.003912024 12 1 0.000424192 0.000106948 0.000067348 13 1 -0.000017118 -0.000080856 -0.000096739 14 6 -0.001408613 -0.001387377 -0.000805596 15 1 0.000184439 -0.000046227 -0.000042273 16 1 0.000660307 -0.000087049 -0.000307175 ------------------------------------------------------------------- Cartesian Forces: Max 0.021303542 RMS 0.004507085 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000017917 Magnitude of corrector gradient = 0.0313157945 Magnitude of analytic gradient = 0.0312260036 Magnitude of difference = 0.0003898651 Angle between gradients (degrees)= 0.6951 Pt 1 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001050 at pt 1 Maximum DWI gradient std dev = 0.023769195 at pt 22 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 = 2 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 1.438064 0.011938 0.305787 2 1 0 1.805977 0.004294 1.316897 3 6 0 1.008553 -1.214357 -0.243339 4 1 0 1.347500 -2.127064 0.215534 5 1 0 0.905151 -1.279189 -1.311864 6 6 0 1.093516 1.202191 -0.253840 7 1 0 1.356698 2.128919 0.221280 8 1 0 0.870990 1.270854 -1.300283 9 6 0 -1.438228 0.012233 -0.305680 10 1 0 -1.806697 0.004661 -1.316586 11 6 0 -1.008742 -1.214162 0.243272 12 1 0 -1.348022 -2.126789 -0.215509 13 1 0 -0.905075 -1.279053 1.311772 14 6 0 -1.093154 1.202418 0.253787 15 1 0 -1.356336 2.129201 -0.221231 16 1 0 -0.870273 1.271055 1.300151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075994 0.000000 3 C 1.410609 2.134322 0.000000 4 H 2.142820 2.442517 1.076330 0.000000 5 H 2.137241 3.060916 1.075473 1.802085 0.000000 6 C 1.359632 2.099947 2.418064 3.371760 2.704098 7 H 2.120229 2.432337 3.393313 4.255998 3.764257 8 H 2.117995 3.054179 2.704131 3.751082 2.550298 9 C 2.940569 3.627353 2.737726 3.550851 2.858602 10 H 3.627756 4.470643 3.250153 4.103731 3.000402 11 C 2.737533 3.249608 2.075155 2.527062 2.466914 12 H 3.550799 4.103352 2.527203 2.729769 2.645224 13 H 2.858139 2.999468 2.466683 2.644798 3.187536 14 C 2.797679 3.312200 3.241158 4.128403 3.550051 15 H 3.545310 4.108685 4.095432 5.061353 4.233312 16 H 2.811148 2.960959 3.477013 4.200253 4.059372 6 7 8 9 10 6 C 0.000000 7 H 1.074164 0.000000 8 H 1.072043 1.813103 0.000000 9 C 2.797931 3.545373 2.811735 0.000000 10 H 3.312814 4.109084 2.962012 1.075991 0.000000 11 C 3.241199 4.095362 3.477249 1.410621 2.134343 12 H 4.128521 5.061359 4.200563 2.142821 2.442506 13 H 3.549941 4.233092 4.059466 2.137247 3.060900 14 C 2.244819 2.619396 2.505530 1.359640 2.099961 15 H 2.619577 2.748886 2.619560 2.120235 2.432344 16 H 2.505214 2.619026 3.129577 2.117995 3.054170 11 12 13 14 15 11 C 0.000000 12 H 1.076327 0.000000 13 H 1.075476 1.802067 0.000000 14 C 2.418077 3.371768 2.704146 0.000000 15 H 3.393326 4.256002 3.764297 1.074167 0.000000 16 H 2.704158 3.751108 2.550372 1.072037 1.813084 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): 4.5669277 3.7257690 2.3531514 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 228.3755069497 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "D:\Transition states\Tut part 2\100stepIRC.chk" B after Tr= 0.000003 -0.000027 -0.000002 Rot= 1.000000 0.000000 -0.000088 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=4724409. 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) = -231.620405783 A.U. after 11 cycles NFock= 11 Conv=0.38D-08 -V/T= 2.0021 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=4700817. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 7.12D-02 1.26D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.34D-03 2.51D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.35D-05 1.39D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.97D-07 9.29D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.28D-09 7.19D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.91D-12 4.31D-07. 29 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.54D-14 2.25D-08. InvSVY: IOpt=1 It= 1 EMax= 9.44D-16 Solved reduced A of dimension 299 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001999535 0.005188264 0.000506202 2 1 0.000159230 0.000168363 -0.000101089 3 6 -0.029176445 -0.003099333 0.004588394 4 1 -0.000663352 0.000255512 -0.000162264 5 1 0.000149058 -0.000143084 0.000297004 6 6 0.011081325 -0.002248497 -0.000638839 7 1 -0.000060435 0.000039550 0.000086792 8 1 -0.001149030 -0.000160341 0.000410113 9 6 0.002020332 0.005187640 -0.000516067 10 1 -0.000148697 0.000168707 0.000095741 11 6 0.029166663 -0.003100774 -0.004576335 12 1 0.000666180 0.000252326 0.000158610 13 1 -0.000156111 -0.000143509 -0.000298498 14 6 -0.011095729 -0.002244102 0.000646587 15 1 0.000062845 0.000039073 -0.000088578 16 1 0.001143700 -0.000159797 -0.000407775 ------------------------------------------------------------------- Cartesian Forces: Max 0.029176445 RMS 0.006593763 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 = 0.000007243 at pt 12 Maximum DWI gradient std dev = 0.017214414 at pt 16 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 = 0.31614 NET REACTION COORDINATE UP TO THIS POINT = 0.60665 # 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 1.436167 0.017409 0.306372 2 1 0 1.808123 0.006263 1.315905 3 6 0 0.978739 -1.217568 -0.238601 4 1 0 1.340355 -2.125634 0.214301 5 1 0 0.907089 -1.281142 -1.311065 6 6 0 1.107266 1.199949 -0.255005 7 1 0 1.357776 2.129278 0.221856 8 1 0 0.857414 1.268850 -1.295134 9 6 0 -1.436313 0.017703 -0.306275 10 1 0 -1.808740 0.006631 -1.315634 11 6 0 -0.978939 -1.217378 0.238540 12 1 0 -1.340845 -2.125363 -0.214295 13 1 0 -0.907079 -1.281011 1.310988 14 6 0 -1.106916 1.200181 0.254959 15 1 0 -1.357395 2.129559 -0.221825 16 1 0 -0.856752 1.269055 1.295010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075934 0.000000 3 C 1.425273 2.145258 0.000000 4 H 2.147159 2.444857 1.077252 0.000000 5 H 2.140621 3.061085 1.076733 1.796560 0.000000 6 C 1.349712 2.093763 2.420987 3.366613 2.703913 7 H 2.115013 2.430421 3.399568 4.254954 3.766156 8 H 2.113263 3.052130 2.704303 3.746218 2.550526 9 C 2.937087 3.627391 2.713476 3.546094 2.861492 10 H 3.627732 4.472884 3.229350 4.099275 3.005679 11 C 2.713308 3.228890 2.014986 2.490912 2.441812 12 H 3.546035 4.098944 2.491014 2.715240 2.639852 13 H 2.861110 3.004900 2.441631 2.639521 3.188474 14 C 2.805149 3.323928 3.230954 4.129387 3.558878 15 H 3.541774 4.110171 4.081797 5.057147 4.236416 16 H 2.793117 2.949006 3.450259 4.185586 4.050465 6 7 8 9 10 6 C 0.000000 7 H 1.074152 0.000000 8 H 1.071933 1.814375 0.000000 9 C 2.805376 3.541837 2.793636 0.000000 10 H 3.324460 4.110514 2.949914 1.075932 0.000000 11 C 3.230992 4.081743 3.450461 1.425286 2.145280 12 H 4.129480 5.057149 4.185838 2.147162 2.444846 13 H 3.558804 4.236254 4.050568 2.140627 3.061071 14 C 2.272150 2.634203 2.503217 1.349719 2.093772 15 H 2.634356 2.751183 2.607335 2.115017 2.430423 16 H 2.502936 2.606871 3.105996 2.113265 3.052124 11 12 13 14 15 11 C 0.000000 12 H 1.077252 0.000000 13 H 1.076734 1.796544 0.000000 14 C 2.421000 3.366625 2.703968 0.000000 15 H 3.399581 4.254961 3.766203 1.074154 0.000000 16 H 2.704332 3.746255 2.550613 1.071929 1.814359 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): 4.5674728 3.7521352 2.3623237 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 228.6727047844 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "D:\Transition states\Tut part 2\100stepIRC.chk" B after Tr= 0.000001 -0.000008 -0.000001 Rot= 1.000000 0.000000 -0.000085 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=4724383. 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) = -231.625299850 A.U. after 10 cycles NFock= 10 Conv=0.89D-08 -V/T= 2.0021 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=4700783. 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= 6.78D-02 1.17D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.94D-03 2.34D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.81D-05 1.23D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.68D-07 1.01D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.22D-09 6.65D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.42D-12 3.75D-07. 29 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.32D-14 2.03D-08. InvSVY: IOpt=1 It= 1 EMax= 2.36D-16 Solved reduced A of dimension 299 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002180077 0.005750669 0.001073264 2 1 0.000263995 0.000184074 -0.000110336 3 6 -0.036415606 -0.003910655 0.005727692 4 1 -0.000821555 0.000256041 -0.000157489 5 1 0.000067799 -0.000182050 0.000378930 6 6 0.018256346 -0.001869100 -0.002325526 7 1 0.000417071 -0.000002736 -0.000042431 8 1 -0.001219413 -0.000224942 0.000755088 9 6 0.002201148 0.005749731 -0.001083553 10 1 -0.000255463 0.000183929 0.000106929 11 6 0.036404780 -0.003917161 -0.005720348 12 1 0.000824304 0.000255355 0.000155635 13 1 -0.000073915 -0.000182367 -0.000378458 14 6 -0.018268508 -0.001863239 0.002333055 15 1 -0.000415790 -0.000002886 0.000041273 16 1 0.001214885 -0.000224663 -0.000753723 ------------------------------------------------------------------- Cartesian Forces: Max 0.036415606 RMS 0.008560020 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 = 0.000013157 at pt 14 Maximum DWI gradient std dev = 0.010452651 at pt 12 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 = 0.31809 NET REACTION COORDINATE UP TO THIS POINT = 0.92474 # 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 1.434436 0.021919 0.307253 2 1 0 1.811051 0.007618 1.314943 3 6 0 0.949530 -1.220602 -0.233812 4 1 0 1.332308 -2.124109 0.213283 5 1 0 0.906853 -1.282872 -1.309149 6 6 0 1.122861 1.198500 -0.256929 7 1 0 1.363986 2.129647 0.221010 8 1 0 0.846102 1.267023 -1.289861 9 6 0 -1.434567 0.022212 -0.307164 10 1 0 -1.811597 0.007984 -1.314698 11 6 0 -0.949738 -1.220418 0.233755 12 1 0 -1.332775 -2.123841 -0.213290 13 1 0 -0.906894 -1.282745 1.309084 14 6 0 -1.122519 1.198736 0.256890 15 1 0 -1.363596 2.129929 -0.220988 16 1 0 -0.845478 1.267230 1.289743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075863 0.000000 3 C 1.439355 2.156243 0.000000 4 H 2.150512 2.446858 1.078304 0.000000 5 H 2.143264 3.060849 1.077984 1.790668 0.000000 6 C 1.341537 2.088680 2.425413 3.362246 2.703892 7 H 2.110667 2.428902 3.406289 4.253882 3.767711 8 H 2.108837 3.049956 2.704481 3.741072 2.550692 9 C 2.934057 3.628427 2.689588 3.540220 2.861725 10 H 3.628726 4.476448 3.209604 4.094470 3.009371 11 C 2.689441 3.209205 1.955975 2.454549 2.414826 12 H 3.540157 4.094173 2.454624 2.699005 2.631362 13 H 2.861405 3.008703 2.414684 2.631102 3.185094 14 C 2.815219 3.338274 3.222945 4.131511 3.567802 15 H 3.542842 4.116026 4.071458 5.055030 4.241020 16 H 2.777425 2.940136 3.425285 4.171654 4.040783 6 7 8 9 10 6 C 0.000000 7 H 1.074059 0.000000 8 H 1.071560 1.815229 0.000000 9 C 2.815425 3.542901 2.777895 0.000000 10 H 3.338750 4.116331 2.940946 1.075862 0.000000 11 C 3.222980 4.071414 3.425465 1.439369 2.156265 12 H 4.131586 5.055026 4.171866 2.150515 2.446844 13 H 3.567755 4.240898 4.040895 2.143271 3.060833 14 C 2.303420 2.655295 2.504511 1.341543 2.088685 15 H 2.655433 2.763161 2.601896 2.110671 2.428901 16 H 2.504252 2.601477 3.084770 2.108840 3.049951 11 12 13 14 15 11 C 0.000000 12 H 1.078304 0.000000 13 H 1.077985 1.790654 0.000000 14 C 2.425427 3.362260 2.703952 0.000000 15 H 3.406302 4.253888 3.767763 1.074060 0.000000 16 H 2.704509 3.741113 2.550787 1.071555 1.815215 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): 4.5663148 3.7724766 2.3687172 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 228.9082535869 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.09D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "D:\Transition states\Tut part 2\100stepIRC.chk" B after Tr= 0.000000 -0.000013 -0.000001 Rot= 1.000000 0.000000 -0.000101 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=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) = -231.631241862 A.U. after 11 cycles NFock= 11 Conv=0.34D-08 -V/T= 2.0021 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= 6.44D-02 1.06D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.54D-03 2.18D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.26D-05 1.04D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.39D-07 9.56D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.17D-09 6.12D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.17D-12 3.35D-07. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.26D-14 1.88D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 297 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002417720 0.005345417 0.001496226 2 1 0.000389918 0.000120914 -0.000128654 3 6 -0.040755475 -0.004043550 0.006752341 4 1 -0.001096636 0.000273359 -0.000131701 5 1 -0.000212562 -0.000181265 0.000480101 6 6 0.022740899 -0.001333413 -0.003389190 7 1 0.001056237 0.000028655 -0.000200184 8 1 -0.001142662 -0.000208085 0.000803678 9 6 0.002437775 0.005343976 -0.001506033 10 1 -0.000382857 0.000120639 0.000125892 11 6 0.040745047 -0.004051823 -0.006745881 12 1 0.001098610 0.000272791 0.000130205 13 1 0.000207263 -0.000181628 -0.000479564 14 6 -0.022751218 -0.001326789 0.003396087 15 1 -0.001055474 0.000028750 0.000199389 16 1 0.001138856 -0.000207948 -0.000802714 ------------------------------------------------------------------- Cartesian Forces: Max 0.040755475 RMS 0.009778426 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 = 0.000012987 at pt 28 Maximum DWI gradient std dev = 0.007589723 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31834 NET REACTION COORDINATE UP TO THIS POINT = 1.24308 # 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 1.432678 0.025442 0.308328 2 1 0 1.814743 0.008140 1.313858 3 6 0 0.920833 -1.223246 -0.228856 4 1 0 1.322487 -2.122535 0.212670 5 1 0 0.903860 -1.284303 -1.306179 6 6 0 1.139413 1.197650 -0.259327 7 1 0 1.375213 2.130032 0.218760 8 1 0 0.837038 1.265652 -1.284763 9 6 0 -1.432795 0.025733 -0.308245 10 1 0 -1.815236 0.008502 -1.313632 11 6 0 -0.921048 -1.223068 0.228803 12 1 0 -1.322939 -2.122268 -0.212688 13 1 0 -0.903940 -1.284178 1.306123 14 6 0 -1.139077 1.197891 0.259292 15 1 0 -1.374818 2.130315 -0.218743 16 1 0 -0.836443 1.265860 1.284650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075809 0.000000 3 C 1.452505 2.166876 0.000000 4 H 2.152927 2.448408 1.079348 0.000000 5 H 2.145160 3.060181 1.079186 1.784597 0.000000 6 C 1.335031 2.084686 2.430934 3.358560 2.703974 7 H 2.107279 2.427932 3.413399 4.252898 3.768991 8 H 2.104958 3.047963 2.704917 3.736011 2.550920 9 C 2.931057 3.630156 2.665673 3.532419 2.858675 10 H 3.630425 4.481122 3.190614 4.088548 3.010794 11 C 2.665544 3.190261 1.897887 2.417178 2.385416 12 H 3.532356 4.088280 2.417233 2.679405 2.618500 13 H 2.858406 3.010214 2.385303 2.618293 3.176832 14 C 2.826829 3.354500 3.216119 4.133606 3.575692 15 H 3.548285 4.126233 4.064048 5.054533 4.246705 16 H 2.764190 2.934536 3.402111 4.158285 4.030431 6 7 8 9 10 6 C 0.000000 7 H 1.074014 0.000000 8 H 1.071249 1.815865 0.000000 9 C 2.827018 3.548340 2.764621 0.000000 10 H 3.354934 4.126509 2.935272 1.075807 0.000000 11 C 3.216153 4.064012 3.402276 1.452519 2.166898 12 H 4.133668 5.054526 4.158468 2.152931 2.448391 13 H 3.575667 4.246614 4.030550 2.145167 3.060163 14 C 2.336767 2.681825 2.508731 1.335036 2.084689 15 H 2.681953 2.784615 2.603143 2.107282 2.427929 16 H 2.508490 2.602755 3.066337 2.104961 3.047959 11 12 13 14 15 11 C 0.000000 12 H 1.079348 0.000000 13 H 1.079187 1.784584 0.000000 14 C 2.430948 3.358575 2.704036 0.000000 15 H 3.413412 4.252905 3.769046 1.074015 0.000000 16 H 2.704945 3.736055 2.551022 1.071245 1.815853 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): 4.5645900 3.7887665 2.3733474 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.1165894251 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.09D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "D:\Transition states\Tut part 2\100stepIRC.chk" B after Tr= 0.000000 -0.000013 0.000000 Rot= 1.000000 0.000000 -0.000121 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=4724338. 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) = -231.637742829 A.U. after 11 cycles NFock= 11 Conv=0.27D-08 -V/T= 2.0020 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=4700720. 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= 6.14D-02 9.53D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.20D-03 2.04D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.75D-05 8.58D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.12D-07 8.50D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.11D-09 5.36D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.00D-12 3.11D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.29D-14 2.24D-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 -0.002713141 0.004241863 0.001798368 2 1 0.000506887 0.000006063 -0.000157659 3 6 -0.042068041 -0.003556337 0.007398727 4 1 -0.001393935 0.000266955 -0.000072702 5 1 -0.000591650 -0.000151675 0.000579150 6 6 0.024990553 -0.000700501 -0.004093197 7 1 0.001749123 0.000037408 -0.000382345 8 1 -0.000920721 -0.000141314 0.000785607 9 6 0.002731616 0.004240134 -0.001807522 10 1 -0.000500923 0.000005743 0.000155352 11 6 0.042058224 -0.003565507 -0.007392811 12 1 0.001395346 0.000266434 0.000071436 13 1 0.000587080 -0.000152109 -0.000578665 14 6 -0.024999300 -0.000693632 0.004099257 15 1 -0.001748608 0.000037692 0.000381836 16 1 0.000917491 -0.000141218 -0.000784833 ------------------------------------------------------------------- Cartesian Forces: Max 0.042068041 RMS 0.010236855 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 = 0.000011283 at pt 29 Maximum DWI gradient std dev = 0.005780677 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 = 0.31837 NET REACTION COORDINATE UP TO THIS POINT = 1.56146 # 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 1.430752 0.028002 0.309546 2 1 0 1.819206 0.007639 1.312533 3 6 0 0.892724 -1.225363 -0.223736 4 1 0 1.310610 -2.120990 0.212538 5 1 0 0.897907 -1.285373 -1.302325 6 6 0 1.156602 1.197248 -0.262068 7 1 0 1.391714 2.130287 0.215081 8 1 0 0.830318 1.264949 -1.279916 9 6 0 -1.430857 0.028292 -0.309469 10 1 0 -1.819655 0.007999 -1.312324 11 6 0 -0.892945 -1.225191 0.223687 12 1 0 -1.311053 -2.120727 -0.212564 13 1 0 -0.898022 -1.285252 1.302275 14 6 0 -1.156272 1.197494 0.262038 15 1 0 -1.391315 2.130574 -0.215067 16 1 0 -0.829746 1.265157 1.279806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075776 0.000000 3 C 1.464509 2.176875 0.000000 4 H 2.154533 2.449433 1.080330 0.000000 5 H 2.146393 3.059110 1.080270 1.778592 0.000000 6 C 1.330052 2.081726 2.437242 3.355544 2.704157 7 H 2.104769 2.427506 3.420810 4.252052 3.770026 8 H 2.101654 3.046231 2.705747 3.731311 2.551316 9 C 2.927795 3.632386 2.641596 3.522435 2.852125 10 H 3.632630 4.486779 3.172255 4.081220 3.009660 11 C 2.641483 3.171943 1.840870 2.378705 2.353611 12 H 3.522375 4.080978 2.378746 2.655905 2.600942 13 H 2.851900 3.009153 2.353522 2.600777 3.163748 14 C 2.839482 3.372353 3.210077 4.135250 3.582109 15 H 3.558102 4.140998 4.059461 5.055595 4.253394 16 H 2.753508 2.932469 3.380862 4.145622 4.019625 6 7 8 9 10 6 C 0.000000 7 H 1.074016 0.000000 8 H 1.071008 1.816313 0.000000 9 C 2.839657 3.558151 2.753906 0.000000 10 H 3.372752 4.141251 2.933143 1.075775 0.000000 11 C 3.210112 4.059431 3.381014 1.464522 2.176896 12 H 4.135303 5.055586 4.145782 2.154536 2.449412 13 H 3.582102 4.253327 4.019751 2.146400 3.059090 14 C 2.371512 2.713768 2.515693 1.330057 2.081728 15 H 2.713888 2.816075 2.611296 2.104772 2.427503 16 H 2.515466 2.610934 3.050900 2.101657 3.046227 11 12 13 14 15 11 C 0.000000 12 H 1.080330 0.000000 13 H 1.080271 1.778581 0.000000 14 C 2.437256 3.355562 2.704222 0.000000 15 H 3.420824 4.252059 3.770084 1.074017 0.000000 16 H 2.705775 3.731358 2.551422 1.071004 1.816302 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): 4.5630531 3.8016030 2.3766492 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.3151141507 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.08D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "D:\Transition states\Tut part 2\100stepIRC.chk" B after Tr= 0.000000 -0.000019 0.000000 Rot= 1.000000 0.000000 -0.000145 0.000000 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=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=4724393. 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) = -231.644369126 A.U. after 11 cycles NFock= 11 Conv=0.21D-08 -V/T= 2.0020 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=4700790. 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= 5.88D-02 8.54D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.90D-03 1.91D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.30D-05 7.94D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.88D-07 7.42D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.03D-09 5.90D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.70D-12 3.01D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.21D-14 2.26D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-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 -0.003011234 0.002920157 0.001938368 2 1 0.000594927 -0.000133724 -0.000193441 3 6 -0.040599526 -0.002668687 0.007522403 4 1 -0.001622718 0.000242631 -0.000008505 5 1 -0.000937134 -0.000103071 0.000632778 6 6 0.025678595 -0.000226512 -0.004451291 7 1 0.002401037 0.000011813 -0.000554199 8 1 -0.000623172 -0.000040033 0.000723575 9 6 0.003027884 0.002918327 -0.001946786 10 1 -0.000589845 -0.000134033 0.000191474 11 6 0.040590517 -0.002677994 -0.007516893 12 1 0.001623672 0.000242135 0.000007418 13 1 0.000933258 -0.000103568 -0.000632390 14 6 -0.025686035 -0.000219773 0.004456470 15 1 -0.002400648 0.000012257 0.000553908 16 1 0.000620423 -0.000039924 -0.000722888 ------------------------------------------------------------------- Cartesian Forces: Max 0.040599526 RMS 0.010049661 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= -0.0021515478 Current lowest Hessian eigenvalue = 0.0006392311 Pt 6 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000009647 at pt 29 Maximum DWI gradient std dev = 0.004736486 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 = 0.31837 NET REACTION COORDINATE UP TO THIS POINT = 1.87983 # 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 1.428582 0.029700 0.310861 2 1 0 1.824422 0.005969 1.310873 3 6 0 0.865479 -1.226863 -0.218558 4 1 0 1.296882 -2.119510 0.212824 5 1 0 0.889315 -1.286007 -1.297880 6 6 0 1.174503 1.197117 -0.265084 7 1 0 1.413850 2.130190 0.209981 8 1 0 0.826009 1.265100 -1.275344 9 6 0 -1.428676 0.029989 -0.310790 10 1 0 -1.824831 0.006326 -1.310678 11 6 0 -0.865706 -1.226698 0.218513 12 1 0 -1.297318 -2.119250 -0.212858 13 1 0 -0.889459 -1.285891 1.297835 14 6 0 -1.174177 1.197367 0.265057 15 1 0 -1.413449 2.130481 -0.209968 16 1 0 -0.825459 1.265308 1.275237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075768 0.000000 3 C 1.475236 2.186002 0.000000 4 H 2.155472 2.449830 1.081211 0.000000 5 H 2.147078 3.057649 1.081204 1.772869 0.000000 6 C 1.326322 2.079632 2.444041 3.353115 2.704423 7 H 2.102963 2.427519 3.428434 4.251310 3.770834 8 H 2.098893 3.044792 2.707070 3.727190 2.551992 9 C 2.924103 3.634971 2.617505 3.510440 2.842407 10 H 3.635193 4.493281 3.154560 4.072509 3.006140 11 C 2.617408 3.154284 1.785506 2.339644 2.320143 12 H 3.510384 4.072293 2.339675 2.628894 2.579327 13 H 2.842220 3.005698 2.320073 2.579197 3.146708 14 C 2.853051 3.391866 3.204835 4.136488 3.587188 15 H 3.572350 4.160567 4.057751 5.058366 4.261299 16 H 2.745441 2.934122 3.361787 4.134011 4.008814 6 7 8 9 10 6 C 0.000000 7 H 1.074058 0.000000 8 H 1.070838 1.816625 0.000000 9 C 2.853212 3.572395 2.745809 0.000000 10 H 3.392234 4.160800 2.934742 1.075767 0.000000 11 C 3.204870 4.057727 3.361928 1.475249 2.186022 12 H 4.136534 5.058356 4.134152 2.155475 2.449806 13 H 3.587197 4.261253 4.008944 2.147084 3.057627 14 C 2.407768 2.751560 2.525503 1.326326 2.079632 15 H 2.751673 2.858318 2.626610 2.102965 2.427515 16 H 2.525289 2.626271 3.038554 2.098897 3.044789 11 12 13 14 15 11 C 0.000000 12 H 1.081211 0.000000 13 H 1.081205 1.772858 0.000000 14 C 2.444056 3.353134 2.704490 0.000000 15 H 3.428450 4.251318 3.770893 1.074059 0.000000 16 H 2.707098 3.727239 2.552102 1.070834 1.816616 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): 4.5623593 3.8104426 2.3786331 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.5083883885 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.08D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "D:\Transition states\Tut part 2\100stepIRC.chk" B after Tr= 0.000000 -0.000032 0.000000 Rot= 1.000000 0.000000 -0.000169 0.000000 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724339. 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) = -231.650762556 A.U. after 11 cycles NFock= 11 Conv=0.17D-08 -V/T= 2.0019 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=4700726. 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= 5.66D-02 7.67D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.66D-03 1.79D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.91D-05 7.29D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.67D-07 6.48D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.41D-10 6.32D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.32D-12 2.67D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.03D-14 2.01D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 295 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003197169 0.001681877 0.001920925 2 1 0.000644939 -0.000273462 -0.000229727 3 6 -0.036684496 -0.001597724 0.007043316 4 1 -0.001708634 0.000211163 0.000035612 5 1 -0.001153914 -0.000041209 0.000622468 6 6 0.025342603 -0.000000748 -0.004512341 7 1 0.002941868 -0.000054781 -0.000691630 8 1 -0.000300211 0.000077237 0.000638890 9 6 0.003211860 0.001680112 -0.001928534 10 1 -0.000640606 -0.000273719 0.000228023 11 6 0.036676454 -0.001606491 -0.007038217 12 1 0.001709226 0.000210704 -0.000036530 13 1 0.001150710 -0.000041737 -0.000622170 14 6 -0.025348961 0.000005610 0.004516668 15 1 -0.002941546 -0.000054210 0.000691491 16 1 0.000297877 0.000077378 -0.000638243 ------------------------------------------------------------------- Cartesian Forces: Max 0.036684496 RMS 0.009336413 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 = 0.000008501 at pt 29 Maximum DWI gradient std dev = 0.004145529 at pt 71 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 = 0.31836 NET REACTION COORDINATE UP TO THIS POINT = 2.19818 # 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 1.426165 0.030649 0.312238 2 1 0 1.830394 0.002988 1.308798 3 6 0 0.839580 -1.227674 -0.213523 4 1 0 1.281902 -2.118070 0.213336 5 1 0 0.878733 -1.286079 -1.293209 6 6 0 1.193468 1.197080 -0.268351 7 1 0 1.442223 2.129424 0.203462 8 1 0 0.824277 1.266292 -1.271037 9 6 0 -1.426249 0.030936 -0.312172 10 1 0 -1.830766 0.003344 -1.308616 11 6 0 -0.839814 -1.227515 0.213481 12 1 0 -1.282334 -2.117813 -0.213377 13 1 0 -0.878904 -1.285967 1.293167 14 6 0 -1.193147 1.197335 0.268327 15 1 0 -1.441819 2.129720 -0.203450 16 1 0 -0.823747 1.266502 1.270934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075778 0.000000 3 C 1.484547 2.194014 0.000000 4 H 2.155826 2.449442 1.081972 0.000000 5 H 2.147303 3.055779 1.081973 1.767606 0.000000 6 C 1.323553 2.078203 2.451056 3.351129 2.704712 7 H 2.101654 2.427792 3.436155 4.250530 3.771366 8 H 2.096626 3.043641 2.708954 3.723800 2.553048 9 C 2.919958 3.637863 2.593803 3.496923 2.830177 10 H 3.638065 4.500550 3.137735 4.062689 3.000706 11 C 2.593721 3.137493 1.732829 2.301036 2.286251 12 H 3.496873 4.062498 2.301058 2.599498 2.555000 13 H 2.830025 3.000324 2.286198 2.554899 3.127080 14 C 2.867731 3.413333 3.200755 4.137730 3.591438 15 H 3.591290 4.185362 4.059184 5.063209 4.270857 16 H 2.740171 2.939790 3.345322 4.124027 3.998616 6 7 8 9 10 6 C 0.000000 7 H 1.074128 0.000000 8 H 1.070734 1.816865 0.000000 9 C 2.867879 3.591332 2.740510 0.000000 10 H 3.413672 4.185577 2.940358 1.075777 0.000000 11 C 3.200790 4.059166 3.345454 1.484559 2.194032 12 H 4.137769 5.063199 4.124151 2.155828 2.449415 13 H 3.591461 4.270829 3.998749 2.147309 3.055755 14 C 2.446213 2.796100 2.538582 1.323557 2.078202 15 H 2.796206 2.912606 2.649612 2.101656 2.427787 16 H 2.538381 2.649292 3.029455 2.096630 3.043639 11 12 13 14 15 11 C 0.000000 12 H 1.081972 0.000000 13 H 1.081974 1.767597 0.000000 14 C 2.451071 3.351149 2.704781 0.000000 15 H 3.436171 4.250538 3.771427 1.074129 0.000000 16 H 2.708982 3.723852 2.553162 1.070730 1.816857 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): 4.5630835 3.8137258 2.3789320 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.6879917014 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.07D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "D:\Transition states\Tut part 2\100stepIRC.chk" B after Tr= 0.000000 -0.000048 0.000000 Rot= 1.000000 0.000000 -0.000193 0.000000 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.656629741 A.U. after 11 cycles NFock= 11 Conv=0.17D-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=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= 5.49D-02 6.91D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.47D-03 1.69D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.59D-05 7.01D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.49D-07 6.25D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.59D-10 6.26D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.94D-12 2.85D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.81D-14 1.68D-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 -0.003130218 0.000679866 0.001769807 2 1 0.000654201 -0.000392739 -0.000258443 3 6 -0.030678838 -0.000524091 0.005954195 4 1 -0.001610300 0.000181048 0.000042927 5 1 -0.001195714 0.000030776 0.000544739 6 6 0.024334397 -0.000004831 -0.004329374 7 1 0.003320288 -0.000161535 -0.000779807 8 1 0.000019140 0.000193304 0.000543829 9 6 0.003142847 0.000678329 -0.001776531 10 1 -0.000650532 -0.000392913 0.000256946 11 6 0.030671905 -0.000531711 -0.005949571 12 1 0.001610617 0.000180651 -0.000043673 13 1 0.001193160 0.000030269 -0.000544512 14 6 -0.024339841 0.000000973 0.004332911 15 1 -0.003320006 -0.000160871 0.000779759 16 1 -0.000021106 0.000193474 -0.000543201 ------------------------------------------------------------------- Cartesian Forces: Max 0.030678838 RMS 0.008211193 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 = 0.000007639 at pt 19 Maximum DWI gradient std dev = 0.004141811 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31829 NET REACTION COORDINATE UP TO THIS POINT = 2.51648 # 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 1.423619 0.030946 0.313644 2 1 0 1.837159 -0.001453 1.306255 3 6 0 0.815856 -1.227725 -0.208946 4 1 0 1.266686 -2.116607 0.213732 5 1 0 0.867077 -1.285360 -1.288768 6 6 0 1.214101 1.196977 -0.271883 7 1 0 1.477733 2.127555 0.195523 8 1 0 0.825551 1.268739 -1.266998 9 6 0 -1.423694 0.031232 -0.313584 10 1 0 -1.837497 -0.001099 -1.306087 11 6 0 -0.816095 -1.227572 0.208907 12 1 0 -1.267115 -2.116353 -0.213779 13 1 0 -0.867271 -1.285254 1.288730 14 6 0 -1.213784 1.197237 0.271861 15 1 0 -1.477326 2.127858 -0.195512 16 1 0 -0.825039 1.268951 1.266900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075798 0.000000 3 C 1.492223 2.200599 0.000000 4 H 2.155595 2.448045 1.082596 0.000000 5 H 2.147119 3.053460 1.082571 1.762998 0.000000 6 C 1.321502 2.077247 2.457995 3.349391 2.704899 7 H 2.100632 2.428083 3.443775 4.249445 3.771474 8 H 2.094814 3.042756 2.711439 3.721253 2.554529 9 C 2.915580 3.641168 2.571284 3.482731 2.816385 10 H 3.641350 4.508594 3.122276 4.052305 2.994051 11 C 2.571217 3.122066 1.684596 2.264593 2.253760 12 H 3.482688 4.052139 2.264608 2.569614 2.530005 13 H 2.816266 2.993726 2.253721 2.529929 3.106679 14 C 2.884073 3.437308 3.198602 4.139767 3.595669 15 H 3.615490 4.216050 4.064333 5.070756 4.282697 16 H 2.738215 2.950046 3.332273 4.116610 3.989887 6 7 8 9 10 6 C 0.000000 7 H 1.074219 0.000000 8 H 1.070689 1.817106 0.000000 9 C 2.884209 3.615527 2.738525 0.000000 10 H 3.437617 4.216248 2.950566 1.075797 0.000000 11 C 3.198639 4.064321 3.332396 1.492234 2.200615 12 H 4.139803 5.070747 4.116718 2.155597 2.448014 13 H 3.595704 4.282687 3.990021 2.147126 3.053435 14 C 2.488028 2.848787 2.555795 1.321505 2.077245 15 H 2.848886 2.980819 2.681308 2.100633 2.428077 16 H 2.555606 2.681009 3.024084 2.094818 3.042754 11 12 13 14 15 11 C 0.000000 12 H 1.082596 0.000000 13 H 1.082572 1.762990 0.000000 14 C 2.458012 3.349413 2.704968 0.000000 15 H 3.443791 4.249453 3.771534 1.074219 0.000000 16 H 2.711467 3.721306 2.554647 1.070685 1.817099 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): 4.5657486 3.8086545 2.3767234 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.8279676808 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "D:\Transition states\Tut part 2\100stepIRC.chk" B after Tr= 0.000000 -0.000069 0.000000 Rot= 1.000000 0.000000 -0.000215 0.000000 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.661749723 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=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= 5.34D-02 6.27D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.31D-03 1.60D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.32D-05 7.24D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.34D-07 5.62D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.83D-10 5.73D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.57D-12 2.83D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.60D-14 1.37D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-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 -0.002664654 -0.000018989 0.001512390 2 1 0.000623807 -0.000474372 -0.000270400 3 6 -0.023127711 0.000402110 0.004352687 4 1 -0.001327611 0.000155263 0.000006976 5 1 -0.001063346 0.000109325 0.000408654 6 6 0.022854740 -0.000163677 -0.003944277 7 1 0.003492704 -0.000300644 -0.000810395 8 1 0.000320835 0.000291939 0.000443094 9 6 0.002675128 -0.000020140 -0.001518151 10 1 -0.000620753 -0.000474443 0.000269068 11 6 0.023122006 0.000396132 -0.004348634 12 1 0.001327736 0.000154951 -0.000007537 13 1 0.001061412 0.000108896 -0.000408477 14 6 -0.022859375 -0.000158551 0.003947099 15 1 -0.003492448 -0.000299922 0.000810380 16 1 -0.000322468 0.000292123 -0.000442476 ------------------------------------------------------------------- Cartesian Forces: Max 0.023127711 RMS 0.006826481 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 = 0.000006515 at pt 28 Maximum DWI gradient std dev = 0.004860507 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 = 0.31812 NET REACTION COORDINATE UP TO THIS POINT = 2.83460 # 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 1.421310 0.030682 0.315029 2 1 0 1.844732 -0.007451 1.303285 3 6 0 0.795669 -1.226956 -0.205303 4 1 0 1.252804 -2.115051 0.213460 5 1 0 0.855581 -1.283498 -1.285160 6 6 0 1.237113 1.196656 -0.275678 7 1 0 1.521202 2.124044 0.186283 8 1 0 0.830678 1.272647 -1.263321 9 6 0 -1.421375 0.030967 -0.314975 10 1 0 -1.845034 -0.007098 -1.303131 11 6 0 -0.795913 -1.226808 0.205268 12 1 0 -1.253232 -2.114800 -0.213513 13 1 0 -0.855796 -1.283396 1.285125 14 6 0 -1.236801 1.196921 0.275660 15 1 0 -1.520792 2.124355 -0.186271 16 1 0 -0.830185 1.272861 1.263228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075821 0.000000 3 C 1.497940 2.205349 0.000000 4 H 2.154734 2.445419 1.083074 0.000000 5 H 2.146561 3.050699 1.082995 1.759298 0.000000 6 C 1.319984 2.076584 2.464492 3.347672 2.704770 7 H 2.099695 2.428093 3.450933 4.247671 3.770881 8 H 2.093445 3.042108 2.714524 3.719620 2.556360 9 C 2.911660 3.645229 2.551407 3.469275 2.802429 10 H 3.645391 4.517496 3.109114 4.042291 2.987113 11 C 2.551354 3.108935 1.643685 2.232999 2.225314 12 H 3.469240 4.042150 2.233009 2.542149 2.507306 13 H 2.802338 2.986840 2.225286 2.507251 3.087908 14 C 2.902967 3.464443 3.199599 4.143810 3.600930 15 H 3.645646 4.253249 4.074020 5.081849 4.297461 16 H 2.740679 2.965802 3.324014 4.113248 3.983850 6 7 8 9 10 6 C 0.000000 7 H 1.074321 0.000000 8 H 1.070702 1.817430 0.000000 9 C 2.903090 3.645681 2.740962 0.000000 10 H 3.464724 4.253430 2.966271 1.075820 0.000000 11 C 3.199638 4.074015 3.324128 1.497950 2.205361 12 H 4.143842 5.081843 4.113341 2.154735 2.445385 13 H 3.600977 4.297467 3.983984 2.146567 3.050672 14 C 2.534605 2.911035 2.578500 1.319987 2.076581 15 H 2.911127 3.064722 2.723022 2.099696 2.428086 16 H 2.578325 2.722746 3.023560 2.093450 3.042107 11 12 13 14 15 11 C 0.000000 12 H 1.083073 0.000000 13 H 1.082996 1.759291 0.000000 14 C 2.464508 3.347694 2.704840 0.000000 15 H 3.450949 4.247678 3.770941 1.074321 0.000000 16 H 2.714554 3.719675 2.556480 1.070698 1.817424 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): 4.5707931 3.7910906 2.3706632 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.8786903630 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "D:\Transition states\Tut part 2\100stepIRC.chk" B after Tr= 0.000000 -0.000089 0.000000 Rot= 1.000000 0.000000 -0.000229 0.000000 Ang= -0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724339. 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) = -231.666018892 A.U. after 11 cycles NFock= 11 Conv=0.21D-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=4700734. 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= 5.23D-02 5.76D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.18D-03 1.52D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.11D-05 7.45D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.22D-07 4.90D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.14D-10 5.03D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.22D-12 2.68D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.41D-14 1.29D-08. InvSVY: IOpt=1 It= 1 EMax= 2.50D-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 -0.001702683 -0.000396752 0.001177862 2 1 0.000559750 -0.000504209 -0.000256404 3 6 -0.015122727 0.001055144 0.002514420 4 1 -0.000918509 0.000132062 -0.000066007 5 1 -0.000807267 0.000186448 0.000240188 6 6 0.021021031 -0.000376315 -0.003390372 7 1 0.003421658 -0.000452571 -0.000779497 8 1 0.000592923 0.000356137 0.000336684 9 6 0.001710956 -0.000397378 -0.001182608 10 1 -0.000557279 -0.000504172 0.000255213 11 6 0.015118324 0.001051072 -0.002511036 12 1 0.000918514 0.000131847 0.000065639 13 1 0.000805902 0.000186150 -0.000240038 14 6 -0.021024917 -0.000371952 0.003392567 15 1 -0.003421421 -0.000451821 0.000779466 16 1 -0.000594254 0.000356310 -0.000336078 ------------------------------------------------------------------- Cartesian Forces: Max 0.021024917 RMS 0.005437048 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 = 0.000004551 at pt 33 Maximum DWI gradient std dev = 0.006213903 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 = 0.31778 NET REACTION COORDINATE UP TO THIS POINT = 3.15238 # 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 1.419993 0.029982 0.316291 2 1 0 1.852926 -0.014802 1.300153 3 6 0 0.780635 -1.225390 -0.203129 4 1 0 1.242181 -2.113403 0.211810 5 1 0 0.845700 -1.280121 -1.283046 6 6 0 1.262781 1.196003 -0.279616 7 1 0 1.571836 2.118479 0.176311 8 1 0 0.840738 1.277992 -1.260281 9 6 0 -1.420048 0.030266 -0.316243 10 1 0 -1.853194 -0.014447 -1.300013 11 6 0 -0.780884 -1.225247 0.203099 12 1 0 -1.242609 -2.113155 -0.211867 13 1 0 -0.845931 -1.280023 1.283014 14 6 0 -1.262473 1.196274 0.279600 15 1 0 -1.571422 2.118800 -0.176298 16 1 0 -0.840264 1.278208 1.260195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075835 0.000000 3 C 1.501511 2.207984 0.000000 4 H 2.153284 2.441645 1.083405 0.000000 5 H 2.145707 3.047696 1.083258 1.756744 0.000000 6 C 1.318873 2.076052 2.470114 3.345758 2.704075 7 H 2.098684 2.427534 3.457085 4.244851 3.769281 8 H 2.092521 3.041655 2.718107 3.718840 2.558219 9 C 2.909627 3.650634 2.536232 3.458558 2.790239 10 H 3.650776 4.527272 3.099450 4.033928 2.980981 11 C 2.536192 3.099300 1.613494 2.209454 2.203953 12 H 3.458530 4.033811 2.209461 2.520651 2.490462 13 H 2.790175 2.980757 2.203934 2.490424 3.073480 14 C 2.925271 3.494846 3.204961 4.151127 3.608156 15 H 3.681625 4.296315 4.088581 5.096914 4.315093 16 H 2.749143 2.987766 3.322144 4.115667 3.981909 6 7 8 9 10 6 C 0.000000 7 H 1.074405 0.000000 8 H 1.070769 1.817889 0.000000 9 C 2.925382 3.681659 2.749397 0.000000 10 H 3.495097 4.296480 2.988185 1.075834 0.000000 11 C 3.205001 4.088583 3.322250 1.501519 2.207992 12 H 4.151156 5.096912 4.115748 2.153284 2.441608 13 H 3.608211 4.315114 3.982040 2.145714 3.047670 14 C 2.586432 2.982355 2.607951 1.318876 2.076048 15 H 2.982437 3.162974 2.774976 2.098683 2.427524 16 H 2.607791 2.774723 3.029615 2.092526 3.041653 11 12 13 14 15 11 C 0.000000 12 H 1.083405 0.000000 13 H 1.083259 1.756739 0.000000 14 C 2.470130 3.345781 2.704143 0.000000 15 H 3.457100 4.244858 3.769340 1.074405 0.000000 16 H 2.718137 3.718897 2.558339 1.070766 1.817883 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): 4.5783344 3.7571803 2.3593508 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.7771975560 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "D:\Transition states\Tut part 2\100stepIRC.chk" B after Tr= 0.000000 -0.000104 0.000000 Rot= 1.000000 0.000000 -0.000224 0.000000 Ang= -0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724339. 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) = -231.669505846 A.U. after 11 cycles NFock= 11 Conv=0.20D-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=4700734. 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= 5.16D-02 5.35D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.09D-03 1.45D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.94D-05 7.67D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.11D-07 4.35D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.54D-10 4.43D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.89D-12 2.51D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.26D-14 1.20D-08. InvSVY: IOpt=1 It= 1 EMax= 2.50D-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 -0.000342367 -0.000505142 0.000811736 2 1 0.000478070 -0.000479521 -0.000212586 3 6 -0.008412465 0.001376262 0.000906347 4 1 -0.000512099 0.000108597 -0.000153082 5 1 -0.000529573 0.000247800 0.000086048 6 6 0.018961394 -0.000546555 -0.002727212 7 1 0.003111593 -0.000573550 -0.000689093 8 1 0.000810299 0.000371120 0.000226515 9 6 0.000348544 -0.000505191 -0.000815503 10 1 -0.000476141 -0.000479395 0.000211538 11 6 0.008409323 0.001373949 -0.000903681 12 1 0.000512046 0.000108471 0.000152901 13 1 0.000528685 0.000247662 -0.000085910 14 6 -0.018964569 -0.000542960 0.002728898 15 1 -0.003111375 -0.000572802 0.000689021 16 1 -0.000811365 0.000371255 -0.000225938 ------------------------------------------------------------------- Cartesian Forces: Max 0.018964569 RMS 0.004350781 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 = 0.000002088 at pt 33 Maximum DWI gradient std dev = 0.007508182 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 = 0.31748 NET REACTION COORDINATE UP TO THIS POINT = 3.46985 # 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 1.420551 0.029018 0.317295 2 1 0 1.861300 -0.022852 1.297339 3 6 0 0.771112 -1.223211 -0.202594 4 1 0 1.235701 -2.111786 0.208309 5 1 0 0.838208 -1.275171 -1.282677 6 6 0 1.290368 1.195009 -0.283401 7 1 0 1.625926 2.111065 0.166732 8 1 0 0.856112 1.284226 -1.258218 9 6 0 -1.420598 0.029302 -0.317252 10 1 0 -1.861535 -0.022495 -1.297215 11 6 0 -0.771365 -1.223070 0.202567 12 1 0 -1.236130 -2.111539 -0.208367 13 1 0 -0.838453 -1.275074 1.282648 14 6 0 -1.290065 1.195286 0.283388 15 1 0 -1.625506 2.111396 -0.166719 16 1 0 -0.855656 1.284445 1.258140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075842 0.000000 3 C 1.503374 2.208885 0.000000 4 H 2.151532 2.437418 1.083629 0.000000 5 H 2.144747 3.044914 1.083411 1.755267 0.000000 6 C 1.318074 2.075545 2.474661 3.343600 2.702738 7 H 2.097563 2.426371 3.461864 4.241047 3.766680 8 H 2.091980 3.041336 2.721912 3.718560 2.559577 9 C 2.911147 3.657933 2.526960 3.452014 2.781349 10 H 3.658057 4.537754 3.093662 4.027979 2.976243 11 C 2.526931 3.093537 1.594801 2.195032 2.190750 12 H 3.451993 4.027882 2.195035 2.506705 2.481236 13 H 2.781305 2.976060 2.190738 2.481211 3.064650 14 C 2.951062 3.527471 3.214615 4.161953 3.617355 15 H 3.721429 4.342384 4.106662 5.114922 4.334062 16 H 2.764490 3.015362 3.326929 4.124355 3.984540 6 7 8 9 10 6 C 0.000000 7 H 1.074419 0.000000 8 H 1.070891 1.818449 0.000000 9 C 2.951162 3.721463 2.764717 0.000000 10 H 3.527695 4.342534 3.015733 1.075842 0.000000 11 C 3.214656 4.106671 3.327027 1.503380 2.208890 12 H 4.161981 5.114924 4.124425 2.151531 2.437381 13 H 3.617416 4.334093 3.984666 2.144754 3.044888 14 C 2.641947 3.058638 2.643962 1.318076 2.075541 15 H 3.058710 3.268486 2.834433 2.097561 2.426360 16 H 2.643817 2.834206 3.043388 2.091985 3.041335 11 12 13 14 15 11 C 0.000000 12 H 1.083628 0.000000 13 H 1.083412 1.755263 0.000000 14 C 2.474677 3.343624 2.702804 0.000000 15 H 3.461878 4.241053 3.766736 1.074419 0.000000 16 H 2.721942 3.718616 2.559693 1.070888 1.818444 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): 4.5879446 3.7074545 2.3426878 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.4984064054 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "D:\Transition states\Tut part 2\100stepIRC.chk" B after Tr= 0.000000 -0.000108 0.000000 Rot= 1.000000 0.000000 -0.000194 0.000000 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.672405189 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=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= 5.10D-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 1.39D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.83D-05 7.89D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.04D-07 4.21D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.05D-10 3.98D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.59D-12 2.42D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.14D-14 1.10D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-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 0.001023728 -0.000490475 0.000481057 2 1 0.000401500 -0.000422291 -0.000151390 3 6 -0.004236642 0.001455742 -0.000121223 4 1 -0.000238936 0.000084978 -0.000223983 5 1 -0.000332091 0.000281983 -0.000013075 6 6 0.016860131 -0.000640683 -0.002069635 7 1 0.002663494 -0.000610046 -0.000554474 8 1 0.000941907 0.000339182 0.000126384 9 6 -0.001019321 -0.000490048 -0.000484018 10 1 -0.000400035 -0.000422115 0.000150511 11 6 0.004234560 0.001454685 0.000123236 12 1 0.000238864 0.000084910 0.000223955 13 1 0.000331555 0.000281988 0.000013204 14 6 -0.016862660 -0.000637746 0.002070951 15 1 -0.002663298 -0.000609331 0.000554372 16 1 -0.000942754 0.000339265 -0.000125868 ------------------------------------------------------------------- Cartesian Forces: Max 0.016862660 RMS 0.003651761 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 = 0.000000335 at pt 22 Maximum DWI gradient std dev = 0.008163251 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 = 0.31770 NET REACTION COORDINATE UP TO THIS POINT = 3.78756 # 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 1.423329 0.027896 0.317974 2 1 0 1.869506 -0.031030 1.295177 3 6 0 0.765503 -1.220602 -0.203335 4 1 0 1.232238 -2.110351 0.203016 5 1 0 0.832478 -1.268937 -1.283695 6 6 0 1.318813 1.193742 -0.286767 7 1 0 1.679406 2.102555 0.158513 8 1 0 0.876030 1.290582 -1.257203 9 6 0 -1.423370 0.028182 -0.317937 10 1 0 -1.869713 -0.030670 -1.295068 11 6 0 -0.765759 -1.220462 0.203310 12 1 0 -1.232669 -2.110105 -0.203074 13 1 0 -0.832732 -1.268838 1.283670 14 6 0 -1.318514 1.194024 0.286756 15 1 0 -1.678981 2.102898 -0.158500 16 1 0 -0.875591 1.290802 1.257133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075859 0.000000 3 C 1.504409 2.208946 0.000000 4 H 2.149845 2.433619 1.083797 0.000000 5 H 2.143881 3.042766 1.083513 1.754450 0.000000 6 C 1.317510 2.075061 2.478340 3.341319 2.700958 7 H 2.096476 2.424939 3.465476 4.236805 3.763537 8 H 2.091673 3.041102 2.725600 3.718262 2.560026 9 C 2.916862 3.667244 2.522650 3.449199 2.775619 10 H 3.667351 4.548751 3.090661 4.023858 2.972419 11 C 2.522629 3.090558 1.584338 2.187212 2.183552 12 H 3.449183 4.023779 2.187214 2.498134 2.477930 13 H 2.775590 2.972271 2.183544 2.477914 3.060112 14 C 2.979686 3.561059 3.227032 4.175194 3.627570 15 H 3.762577 4.388461 4.125914 5.133942 4.352329 16 H 2.786033 3.047006 3.336660 4.137867 3.990685 6 7 8 9 10 6 C 0.000000 7 H 1.074357 0.000000 8 H 1.071066 1.819056 0.000000 9 C 2.979777 3.762612 2.786237 0.000000 10 H 3.561258 4.388598 3.047334 1.075858 0.000000 11 C 3.227073 4.125928 3.336752 1.504414 2.208949 12 H 4.175221 5.133948 4.137930 2.149844 2.433583 13 H 3.627633 4.352368 3.990806 2.143888 3.042742 14 C 2.698967 3.135187 2.684988 1.317511 2.075057 15 H 3.135249 3.373316 2.897428 2.096474 2.424928 16 H 2.684857 2.897226 3.064321 2.091678 3.041101 11 12 13 14 15 11 C 0.000000 12 H 1.083797 0.000000 13 H 1.083514 1.754447 0.000000 14 C 2.478355 3.341342 2.701020 0.000000 15 H 3.465487 4.236812 3.763588 1.074357 0.000000 16 H 2.725629 3.718316 2.560136 1.071063 1.819052 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): 4.5991389 3.6470562 2.3221657 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.0826160932 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "D:\Transition states\Tut part 2\100stepIRC.chk" B after Tr= 0.000000 -0.000108 0.000000 Rot= 1.000000 0.000000 -0.000150 0.000000 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.674890528 A.U. after 10 cycles NFock= 10 Conv=0.88D-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= 5.07D-02 4.79D-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= 1.97D-03 1.34D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.74D-05 8.06D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.75D-08 4.04D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.66D-10 3.93D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.33D-12 2.34D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.04D-14 1.01D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002010462 -0.000479328 0.000232029 2 1 0.000339595 -0.000364491 -0.000096654 3 6 -0.002201119 0.001457979 -0.000638161 4 1 -0.000114087 0.000064668 -0.000266629 5 1 -0.000234214 0.000293228 -0.000060197 6 6 0.014865007 -0.000691591 -0.001511367 7 1 0.002213807 -0.000566921 -0.000409523 8 1 0.000986007 0.000284567 0.000054795 9 6 -0.002007384 -0.000478608 -0.000234392 10 1 -0.000338498 -0.000364302 0.000095953 11 6 0.002199819 0.001457650 0.000639662 12 1 0.000114015 0.000064630 0.000266700 13 1 0.000233911 0.000293327 0.000060307 14 6 -0.014866998 -0.000689146 0.001512416 15 1 -0.002213640 -0.000566270 0.000409422 16 1 -0.000986680 0.000284607 -0.000054359 ------------------------------------------------------------------- Cartesian Forces: Max 0.014866998 RMS 0.003177993 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 = 0.000000389 at pt 71 Maximum DWI gradient std dev = 0.008096067 at pt 47 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 = 0.31812 NET REACTION COORDINATE UP TO THIS POINT = 4.10568 # 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 1.428048 0.026610 0.318352 2 1 0 1.877441 -0.039233 1.293675 3 6 0 0.761954 -1.217600 -0.204935 4 1 0 1.230121 -2.109145 0.196191 5 1 0 0.827390 -1.261671 -1.285654 6 6 0 1.347507 1.192248 -0.289608 7 1 0 1.730432 2.093579 0.151999 8 1 0 0.899331 1.296605 -1.257026 9 6 0 -1.428083 0.026897 -0.318319 10 1 0 -1.877624 -0.038868 -1.293579 11 6 0 -0.762212 -1.217460 0.204913 12 1 0 -1.230553 -2.108899 -0.196246 13 1 0 -0.827649 -1.261569 1.285631 14 6 0 -1.347211 1.192534 0.289600 15 1 0 -1.730001 2.093934 -0.151986 16 1 0 -0.898907 1.296826 1.256963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075892 0.000000 3 C 1.505181 2.208776 0.000000 4 H 2.148383 2.430645 1.083944 0.000000 5 H 2.143197 3.041365 1.083595 1.753930 0.000000 6 C 1.317123 2.074647 2.481412 3.339008 2.698953 7 H 2.095583 2.423618 3.468322 4.232630 3.760324 8 H 2.091469 3.040927 2.728918 3.717579 2.559447 9 C 2.926232 3.678232 2.521486 3.448688 2.771877 10 H 3.678325 4.560087 3.089001 4.020391 2.968570 11 C 2.521471 3.088914 1.578308 2.182789 2.179582 12 H 3.448676 4.020325 2.182790 2.491771 2.477848 13 H 2.771858 2.968448 2.179577 2.477838 3.057884 14 C 3.010360 3.594969 3.240661 4.189565 3.637779 15 H 3.803723 4.433280 4.144743 5.152613 4.368699 16 H 2.812322 3.081316 3.349319 4.154352 3.998863 6 7 8 9 10 6 C 0.000000 7 H 1.074266 0.000000 8 H 1.071284 1.819683 0.000000 9 C 3.010443 3.803760 2.812505 0.000000 10 H 3.595145 4.433406 3.081607 1.075892 0.000000 11 C 3.240703 4.144762 3.349405 1.505185 2.208779 12 H 4.189592 5.152623 4.154409 2.148382 2.430611 13 H 3.637842 4.368743 3.998977 2.143204 3.041344 14 C 2.756264 3.209782 2.729438 1.317124 2.074643 15 H 3.209833 3.473759 2.961457 2.095582 2.423607 16 H 2.729321 2.961281 3.090922 2.091474 3.040926 11 12 13 14 15 11 C 0.000000 12 H 1.083944 0.000000 13 H 1.083595 1.753927 0.000000 14 C 2.481425 3.339029 2.699008 0.000000 15 H 3.468331 4.232636 3.760370 1.074266 0.000000 16 H 2.728943 3.717630 2.559548 1.071282 1.819680 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): 4.6118902 3.5812134 2.2995048 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 228.5897972819 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "D:\Transition states\Tut part 2\100stepIRC.chk" B after Tr= 0.000000 -0.000109 0.000000 Rot= 1.000000 0.000000 -0.000111 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=4724199. 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) = -231.677057463 A.U. after 10 cycles NFock= 10 Conv=0.81D-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=4700552. 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= 5.04D-02 4.59D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.92D-03 1.29D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.67D-05 8.16D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.25D-08 3.87D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.33D-10 3.83D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.10D-12 2.27D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.72D-15 9.92D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-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 0.002526952 -0.000492561 0.000064941 2 1 0.000287511 -0.000319790 -0.000059809 3 6 -0.001309278 0.001457071 -0.000884373 4 1 -0.000073044 0.000050921 -0.000289043 5 1 -0.000196962 0.000293747 -0.000079915 6 6 0.013040115 -0.000725975 -0.001068387 7 1 0.001831029 -0.000495845 -0.000284670 8 1 0.000968588 0.000230496 0.000014321 9 6 -0.002524798 -0.000491707 -0.000066851 10 1 -0.000286695 -0.000319612 0.000059268 11 6 0.001308515 0.001457113 0.000885500 12 1 0.000072979 0.000050899 0.000289165 13 1 0.000196803 0.000293890 0.000080003 14 6 -0.013041693 -0.000723885 0.001069228 15 1 -0.001830901 -0.000495274 0.000284589 16 1 -0.000969121 0.000230512 -0.000013966 ------------------------------------------------------------------- Cartesian Forces: Max 0.013041693 RMS 0.002799265 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 = 0.000000537 at pt 69 Maximum DWI gradient std dev = 0.007504818 at pt 47 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 = 0.31833 NET REACTION COORDINATE UP TO THIS POINT = 4.42401 # 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 1.434179 0.025123 0.318480 2 1 0 1.885025 -0.047580 1.292696 3 6 0 0.759344 -1.214177 -0.207186 4 1 0 1.228356 -2.108115 0.187958 5 1 0 0.822156 -1.253432 -1.288320 6 6 0 1.376181 1.190533 -0.291913 7 1 0 1.778783 2.084394 0.147158 8 1 0 0.925056 1.302192 -1.257410 9 6 0 -1.434211 0.025411 -0.318451 10 1 0 -1.885188 -0.047211 -1.292613 11 6 0 -0.759604 -1.214038 0.207167 12 1 0 -1.228790 -2.107869 -0.188010 13 1 0 -0.822418 -1.253325 1.288299 14 6 0 -1.375888 1.190825 0.291906 15 1 0 -1.778347 2.084760 -0.147145 16 1 0 -0.924646 1.302414 1.257355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075939 0.000000 3 C 1.505852 2.208564 0.000000 4 H 2.147115 2.428469 1.084083 0.000000 5 H 2.142680 3.040627 1.083668 1.753533 0.000000 6 C 1.316861 2.074327 2.484008 3.336646 2.696801 7 H 2.094923 2.422573 3.470647 4.228684 3.757235 8 H 2.091301 3.040801 2.731766 3.716352 2.557882 9 C 2.938254 3.690319 2.522032 3.449296 2.768984 10 H 3.690399 4.571469 3.087639 4.016662 2.963899 11 C 2.522021 3.087566 1.574450 2.179846 2.177153 12 H 3.449288 4.016607 2.179847 2.485743 2.479339 13 H 2.768973 2.963797 2.177150 2.479333 3.056729 14 C 3.042375 3.628882 3.254589 4.204271 3.647315 15 H 3.844377 4.476641 4.162508 5.170373 4.382741 16 H 2.842008 3.117368 3.363619 4.172617 4.008007 6 7 8 9 10 6 C 0.000000 7 H 1.074178 0.000000 8 H 1.071525 1.820302 0.000000 9 C 3.042452 3.844416 2.842174 0.000000 10 H 3.629041 4.476758 3.117627 1.075939 0.000000 11 C 3.254630 4.162531 3.363700 1.505856 2.208566 12 H 4.204298 5.170387 4.172672 2.147114 2.428440 13 H 3.647376 4.382787 4.008114 2.142686 3.040608 14 C 2.813313 3.281977 2.776172 1.316862 2.074324 15 H 3.282019 3.569285 3.025474 2.094921 2.422563 16 H 2.776067 3.025320 3.121769 2.091305 3.040800 11 12 13 14 15 11 C 0.000000 12 H 1.084083 0.000000 13 H 1.083668 1.753531 0.000000 14 C 2.484019 3.336666 2.696850 0.000000 15 H 3.470654 4.228691 3.757275 1.074178 0.000000 16 H 2.731787 3.716398 2.557970 1.071524 1.820300 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): 4.6263936 3.5133513 2.2759346 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 228.0650261305 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "D:\Transition states\Tut part 2\100stepIRC.chk" B after Tr= 0.000000 -0.000109 0.000000 Rot= 1.000000 0.000000 -0.000082 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724141. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.678957549 A.U. after 10 cycles NFock= 10 Conv=0.74D-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=4700472. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.01D-02 4.42D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.88D-03 1.25D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.61D-05 8.21D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.81D-08 3.71D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.06D-10 3.72D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.89D-12 2.20D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.14D-15 1.03D-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 0.002674543 -0.000508490 -0.000041799 2 1 0.000239102 -0.000286069 -0.000037792 3 6 -0.000910425 0.001447035 -0.001018193 4 1 -0.000062311 0.000043777 -0.000302028 5 1 -0.000185550 0.000291258 -0.000088132 6 6 0.011404784 -0.000746130 -0.000723872 7 1 0.001522956 -0.000429545 -0.000188649 8 1 0.000917680 0.000186302 -0.000004588 9 6 -0.002673007 -0.000507604 0.000040258 10 1 -0.000238498 -0.000285911 0.000037381 11 6 0.000910022 0.001447240 0.001019047 12 1 0.000062258 0.000043766 0.000302166 13 1 0.000185479 0.000291408 0.000088198 14 6 -0.011406058 -0.000744293 0.000724541 15 1 -0.001522873 -0.000429057 0.000188591 16 1 -0.000918100 0.000186315 0.000004870 ------------------------------------------------------------------- Cartesian Forces: Max 0.011406058 RMS 0.002469087 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 = 0.000000553 at pt 69 Maximum DWI gradient std dev = 0.006902436 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 = 0.31842 NET REACTION COORDINATE UP TO THIS POINT = 4.74243 # 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 1.441213 0.023420 0.318403 2 1 0 1.892099 -0.056184 1.292121 3 6 0 0.757136 -1.210332 -0.210037 4 1 0 1.226589 -2.107185 0.178285 5 1 0 0.816354 -1.244166 -1.291624 6 6 0 1.404719 1.188600 -0.293704 7 1 0 1.824799 2.075035 0.143859 8 1 0 0.952583 1.307408 -1.258151 9 6 0 -1.441241 0.023710 -0.318378 10 1 0 -1.892244 -0.055811 -1.292049 11 6 0 -0.757396 -1.210191 0.210019 12 1 0 -1.227024 -2.106940 -0.178333 13 1 0 -0.816618 -1.244055 1.291605 14 6 0 -1.404430 1.188897 0.293699 15 1 0 -1.824358 2.075412 -0.143846 16 1 0 -0.952185 1.307631 1.258103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075994 0.000000 3 C 1.506437 2.208319 0.000000 4 H 2.145966 2.426960 1.084217 0.000000 5 H 2.142290 3.040438 1.083735 1.753205 0.000000 6 C 1.316682 2.074095 2.486209 3.334172 2.694507 7 H 2.094452 2.421803 3.472575 4.224926 3.754286 8 H 2.091150 3.040717 2.734183 3.714549 2.555427 9 C 2.951954 3.702870 2.523382 3.450320 2.766126 10 H 3.702940 4.582486 3.085916 4.012123 2.957819 11 C 2.523376 3.085855 1.571704 2.177568 2.175494 12 H 3.450314 4.012077 2.177568 2.479394 2.481772 13 H 2.766119 2.957733 2.175492 2.481768 3.056087 14 C 3.075163 3.662536 3.268396 4.218973 3.655807 15 H 3.884367 4.518601 4.179068 5.187115 4.394355 16 H 2.874124 3.154536 3.378956 4.192139 4.017524 6 7 8 9 10 6 C 0.000000 7 H 1.074102 0.000000 8 H 1.071774 1.820891 0.000000 9 C 3.075235 3.884407 2.874274 0.000000 10 H 3.662678 4.518710 3.154767 1.075993 0.000000 11 C 3.268437 4.179093 3.379032 1.506440 2.208321 12 H 4.219000 5.187132 4.192191 2.145966 2.426934 13 H 3.655866 4.394401 4.017623 2.142295 3.040421 14 C 2.869906 3.351956 2.824499 1.316683 2.074092 15 H 3.351990 3.660481 3.089161 2.094450 2.421795 16 H 2.824406 3.089027 3.155896 2.091153 3.040717 11 12 13 14 15 11 C 0.000000 12 H 1.084216 0.000000 13 H 1.083735 1.753203 0.000000 14 C 2.486218 3.334190 2.694549 0.000000 15 H 3.472581 4.224934 3.754321 1.074102 0.000000 16 H 2.734200 3.714589 2.555504 1.071773 1.820889 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): 4.6427387 3.4454399 2.2521976 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 227.5348656592 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "D:\Transition states\Tut part 2\100stepIRC.chk" B after Tr= 0.000000 -0.000104 0.000000 Rot= 1.000000 0.000000 -0.000061 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724083. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.680626336 A.U. after 10 cycles NFock= 10 Conv=0.67D-08 -V/T= 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700392. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.99D-02 4.35D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.85D-03 1.20D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.55D-05 8.21D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.43D-08 3.64D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.82D-10 3.59D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.71D-12 2.13D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.65D-15 1.05D-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 0.002589115 -0.000511436 -0.000111080 2 1 0.000191465 -0.000258221 -0.000024562 3 6 -0.000713542 0.001412259 -0.001104628 4 1 -0.000058748 0.000041307 -0.000310840 5 1 -0.000183118 0.000287590 -0.000090746 6 6 0.009957609 -0.000749949 -0.000458772 7 1 0.001275627 -0.000375544 -0.000117191 8 1 0.000852947 0.000152259 -0.000011650 9 6 -0.002587993 -0.000510575 0.000109854 10 1 -0.000191018 -0.000258085 0.000024253 11 6 0.000713379 0.001412516 0.001105276 12 1 0.000058707 0.000041305 0.000310973 13 1 0.000183100 0.000287724 0.000090793 14 6 -0.009958664 -0.000748299 0.000459299 15 1 -0.001275587 -0.000375134 0.000117152 16 1 -0.000853279 0.000152282 0.000011869 ------------------------------------------------------------------- Cartesian Forces: Max 0.009958664 RMS 0.002174647 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 = 0.000000527 at pt 68 Maximum DWI gradient std dev = 0.006559889 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 = 0.31845 NET REACTION COORDINATE UP TO THIS POINT = 5.06088 # 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 1.448741 0.021509 0.318147 2 1 0 1.898422 -0.065086 1.291890 3 6 0 0.755072 -1.206094 -0.213495 4 1 0 1.224762 -2.106296 0.167074 5 1 0 0.809759 -1.233806 -1.295559 6 6 0 1.433073 1.186458 -0.295017 7 1 0 1.868846 2.065476 0.141996 8 1 0 0.981573 1.312351 -1.259138 9 6 0 -1.448767 0.021802 -0.318126 10 1 0 -1.898553 -0.064708 -1.291827 11 6 0 -0.755333 -1.205953 0.213480 12 1 0 -1.225199 -2.106051 -0.167117 13 1 0 -0.810024 -1.233690 1.295543 14 6 0 -1.432786 1.186760 0.295014 15 1 0 -1.868402 2.065864 -0.141982 16 1 0 -0.981185 1.312576 1.259096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076051 0.000000 3 C 1.506928 2.208016 0.000000 4 H 2.144888 2.426019 1.084346 0.000000 5 H 2.142000 3.040721 1.083799 1.752930 0.000000 6 C 1.316556 2.073930 2.488098 3.331539 2.692077 7 H 2.094114 2.421244 3.474195 4.221274 3.751464 8 H 2.091015 3.040672 2.736281 3.712192 2.552207 9 C 2.966546 3.715289 2.524991 3.451374 2.762765 10 H 3.715350 4.592669 3.083388 4.006441 2.949874 11 C 2.524987 3.083336 1.569595 2.175672 2.174278 12 H 3.451370 4.006401 2.175672 2.472649 2.485005 13 H 2.762761 2.949801 2.174277 2.485002 3.055733 14 C 3.108303 3.695650 3.281928 4.233574 3.663069 15 H 3.923588 4.559156 4.194453 5.202894 4.403534 16 H 2.908054 3.192360 3.395115 4.212766 4.027133 6 7 8 9 10 6 C 0.000000 7 H 1.074035 0.000000 8 H 1.072021 1.821434 0.000000 9 C 3.108369 3.923629 2.908191 0.000000 10 H 3.695778 4.559257 3.192567 1.076051 0.000000 11 C 3.281968 4.194480 3.395187 1.506930 2.208017 12 H 4.233601 5.202912 4.212817 2.144888 2.425996 13 H 3.663124 4.403579 4.027224 2.142004 3.040707 14 C 2.925967 3.419990 2.874072 1.316557 2.073928 15 H 3.420016 3.748022 3.152488 2.094113 2.421238 16 H 2.873989 3.152371 3.192791 2.091018 3.040671 11 12 13 14 15 11 C 0.000000 12 H 1.084346 0.000000 13 H 1.083799 1.752929 0.000000 14 C 2.488104 3.331556 2.692112 0.000000 15 H 3.474199 4.221282 3.751493 1.074035 0.000000 16 H 2.736294 3.712228 2.552272 1.072020 1.821433 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): 4.6608534 3.3785962 2.2287194 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 227.0135038626 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "D:\Transition states\Tut part 2\100stepIRC.chk" B after Tr= 0.000000 -0.000092 0.000000 Rot= 1.000000 0.000000 -0.000044 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724083. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.682092573 A.U. after 10 cycles NFock= 10 Conv=0.64D-08 -V/T= 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700392. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.97D-02 4.36D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.81D-03 1.16D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.50D-05 8.18D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.08D-08 3.67D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.61D-10 3.46D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.54D-12 2.06D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.24D-15 1.06D-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 0.002377231 -0.000497617 -0.000159332 2 1 0.000144539 -0.000232894 -0.000016234 3 6 -0.000604266 0.001350763 -0.001162637 4 1 -0.000056034 0.000041839 -0.000316308 5 1 -0.000182800 0.000282112 -0.000089221 6 6 0.008685767 -0.000739708 -0.000257650 7 1 0.001073799 -0.000331787 -0.000063763 8 1 0.000785469 0.000125707 -0.000012919 9 6 -0.002376392 -0.000496811 0.000158375 10 1 -0.000144207 -0.000232781 0.000016007 11 6 0.000604266 0.001351015 0.001163126 12 1 0.000056006 0.000041844 0.000316424 13 1 0.000182813 0.000282222 0.000089252 14 6 -0.008686663 -0.000738204 0.000258058 15 1 -0.001073795 -0.000331446 0.000063735 16 1 -0.000785733 0.000125746 0.000013085 ------------------------------------------------------------------- Cartesian Forces: Max 0.008686663 RMS 0.001911897 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 = 0.000000483 at pt 68 Maximum DWI gradient std dev = 0.006528794 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31846 NET REACTION COORDINATE UP TO THIS POINT = 5.37933 # 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 1.456458 0.019414 0.317721 2 1 0 1.903734 -0.074263 1.291983 3 6 0 0.753021 -1.201509 -0.217581 4 1 0 1.222902 -2.105406 0.154252 5 1 0 0.802252 -1.222320 -1.300122 6 6 0 1.461220 1.184117 -0.295892 7 1 0 1.911182 2.055693 0.141498 8 1 0 1.011864 1.317095 -1.260329 9 6 0 -1.456481 0.019710 -0.317703 10 1 0 -1.903852 -0.073882 -1.291929 11 6 0 -0.753281 -1.201367 0.217566 12 1 0 -1.223340 -2.105161 -0.154291 13 1 0 -0.802515 -1.222200 1.300108 14 6 0 -1.460936 1.184425 0.295890 15 1 0 -1.910737 2.056093 -0.141484 16 1 0 -1.011486 1.317321 1.260292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076112 0.000000 3 C 1.507324 2.207625 0.000000 4 H 2.143859 2.425594 1.084471 0.000000 5 H 2.141800 3.041432 1.083860 1.752710 0.000000 6 C 1.316464 2.073809 2.489757 3.328722 2.689546 7 H 2.093863 2.420823 3.475578 4.217658 3.748782 8 H 2.090904 3.040658 2.738191 3.709325 2.548362 9 C 2.981439 3.727058 2.526519 3.452239 2.758561 10 H 3.727112 4.601555 3.079731 3.999390 2.939724 11 C 2.526516 3.079685 1.567896 2.174074 2.173362 12 H 3.452237 3.999356 2.174074 2.465624 2.489048 13 H 2.758559 2.939661 2.173361 2.489046 3.055564 14 C 3.141483 3.727935 3.295139 4.248063 3.669019 15 H 3.961935 4.598198 4.208725 5.217780 4.410299 16 H 2.943424 3.230482 3.412052 4.234487 4.036725 6 7 8 9 10 6 C 0.000000 7 H 1.073974 0.000000 8 H 1.072260 1.821927 0.000000 9 C 3.141544 3.961975 2.943549 0.000000 10 H 3.728051 4.598292 3.230668 1.076111 0.000000 11 C 3.295176 4.208752 3.412120 1.507326 2.207626 12 H 4.248090 5.217800 4.234536 2.143860 2.425575 13 H 3.669070 4.410342 4.036809 2.141804 3.041419 14 C 2.981476 3.486277 2.924749 1.316464 2.073808 15 H 3.486298 3.832380 3.215513 2.093862 2.420818 16 H 2.924675 3.215412 3.232255 2.090906 3.040658 11 12 13 14 15 11 C 0.000000 12 H 1.084471 0.000000 13 H 1.083860 1.752709 0.000000 14 C 2.489762 3.328737 2.689576 0.000000 15 H 3.475581 4.217667 3.748806 1.073974 0.000000 16 H 2.738200 3.709355 2.548416 1.072259 1.821926 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): 4.6805857 3.3134671 2.2057490 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 226.5084648489 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "D:\Transition states\Tut part 2\100stepIRC.chk" B after Tr= 0.000000 -0.000075 0.000000 Rot= 1.000000 0.000000 -0.000030 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724023. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.683380952 A.U. after 10 cycles NFock= 10 Conv=0.58D-08 -V/T= 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700308. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.95D-02 4.37D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.78D-03 1.12D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.46D-05 8.11D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.76D-08 3.68D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.41D-10 3.34D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.39D-12 2.00D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.88D-15 1.05D-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 0.002109124 -0.000468922 -0.000195330 2 1 0.000099891 -0.000208498 -0.000011146 3 6 -0.000536194 0.001269148 -0.001194705 4 1 -0.000053494 0.000044422 -0.000317613 5 1 -0.000181568 0.000273997 -0.000083755 6 6 0.007571359 -0.000720299 -0.000108781 7 1 0.000906434 -0.000295212 -0.000023710 8 1 0.000720244 0.000103932 -0.000011286 9 6 -0.002108484 -0.000468183 0.000194600 10 1 -0.000099643 -0.000208406 0.000010982 11 6 0.000536302 0.001269372 0.001195070 12 1 0.000053477 0.000044432 0.000317709 13 1 0.000181599 0.000274080 0.000083773 14 6 -0.007572136 -0.000718920 0.000109094 15 1 -0.000906456 -0.000294931 0.000023689 16 1 -0.000720455 0.000103988 0.000011410 ------------------------------------------------------------------- Cartesian Forces: Max 0.007572136 RMS 0.001678361 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 = 0.000000432 at pt 68 Maximum DWI gradient std dev = 0.006824711 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31846 NET REACTION COORDINATE UP TO THIS POINT = 5.69779 # 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 1.464142 0.017164 0.317126 2 1 0 1.907809 -0.083651 1.292394 3 6 0 0.750908 -1.196623 -0.222291 4 1 0 1.221037 -2.104477 0.139816 5 1 0 0.793790 -1.209729 -1.305281 6 6 0 1.489147 1.181587 -0.296374 7 1 0 1.951974 2.045680 0.142301 8 1 0 1.043377 1.321666 -1.261723 9 6 0 -1.464163 0.017462 -0.317110 10 1 0 -1.907918 -0.083267 -1.292347 11 6 0 -0.751168 -1.196480 0.222277 12 1 0 -1.221477 -2.104232 -0.139851 13 1 0 -0.794052 -1.209606 1.305268 14 6 0 -1.488867 1.181900 0.296374 15 1 0 -1.951529 2.046089 -0.142287 16 1 0 -1.043007 1.321896 1.261692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076175 0.000000 3 C 1.507631 2.207124 0.000000 4 H 2.142871 2.425660 1.084592 0.000000 5 H 2.141691 3.042532 1.083918 1.752546 0.000000 6 C 1.316392 2.073714 2.491258 3.325711 2.686969 7 H 2.093662 2.420478 3.476783 4.214033 3.746274 8 H 2.090821 3.040670 2.740025 3.705985 2.544042 9 C 2.996202 3.737770 2.527753 3.452782 2.753331 10 H 3.737817 4.608759 3.074726 3.990832 2.927168 11 C 2.527751 3.074687 1.566485 2.172752 2.172673 12 H 3.452781 3.990802 2.172752 2.458473 2.493925 13 H 2.753330 2.927113 2.172672 2.493924 3.055521 14 C 3.174476 3.759133 3.308017 4.262436 3.673651 15 H 3.999300 4.635579 4.221937 5.231821 4.414712 16 H 2.979988 3.268612 3.429763 4.257292 4.046270 6 7 8 9 10 6 C 0.000000 7 H 1.073919 0.000000 8 H 1.072488 1.822369 0.000000 9 C 3.174533 3.999340 2.980101 0.000000 10 H 3.759238 4.635666 3.268779 1.076175 0.000000 11 C 3.308053 4.221964 3.429827 1.507633 2.207125 12 H 4.262462 5.231842 4.257339 2.142872 2.425644 13 H 3.673698 4.414752 4.046347 2.141694 3.042522 14 C 3.036432 3.550949 2.976484 1.316392 2.073713 15 H 3.550966 3.913864 3.278321 2.093661 2.420475 16 H 2.976418 3.278233 3.274236 2.090822 3.040669 11 12 13 14 15 11 C 0.000000 12 H 1.084592 0.000000 13 H 1.083918 1.752545 0.000000 14 C 2.491261 3.325725 2.686993 0.000000 15 H 3.476785 4.214041 3.746294 1.073919 0.000000 16 H 2.740032 3.706012 2.544087 1.072488 1.822368 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): 4.7017816 3.2504186 2.1834338 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 226.0238097540 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "D:\Transition states\Tut part 2\100stepIRC.chk" B after Tr= 0.000000 -0.000053 0.000000 Rot= 1.000000 0.000000 -0.000016 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724023. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.684513012 A.U. after 10 cycles NFock= 10 Conv=0.51D-08 -V/T= 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700308. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.93D-02 4.38D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.74D-03 1.08D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.42D-05 8.02D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.45D-08 3.69D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.24D-10 3.22D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.25D-12 1.94D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.56D-15 1.02D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001828046 -0.000428336 -0.000222291 2 1 0.000059609 -0.000184432 -0.000008779 3 6 -0.000487934 0.001175427 -0.001198812 4 1 -0.000051557 0.000048463 -0.000313749 5 1 -0.000177844 0.000262784 -0.000074489 6 6 0.006595608 -0.000696308 -0.000003335 7 1 0.000766275 -0.000263850 0.000005524 8 1 0.000658745 0.000084972 -0.000007866 9 6 -0.001827550 -0.000427669 0.000221743 10 1 -0.000059422 -0.000184360 0.000008663 11 6 0.000488112 0.001175615 0.001199082 12 1 0.000051549 0.000048476 0.000313825 13 1 0.000177886 0.000262843 0.000074498 14 6 -0.006596291 -0.000695047 0.000003573 15 1 -0.000766315 -0.000263620 -0.000005541 16 1 -0.000658917 0.000085041 0.000007954 ------------------------------------------------------------------- Cartesian Forces: Max 0.006596291 RMS 0.001471491 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 = 0.000000381 at pt 68 Maximum DWI gradient std dev = 0.007492722 at pt 72 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 = 0.31846 NET REACTION COORDINATE UP TO THIS POINT = 6.01626 # 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 1.471643 0.014795 0.316359 2 1 0 1.910508 -0.093154 1.293109 3 6 0 0.748695 -1.191477 -0.227587 4 1 0 1.219174 -2.103466 0.123860 5 1 0 0.784411 -1.196104 -1.310962 6 6 0 1.516850 1.178865 -0.296523 7 1 0 1.991357 2.035434 0.144305 8 1 0 1.076048 1.326048 -1.263333 9 6 0 -1.471663 0.015095 -0.316346 10 1 0 -1.910608 -0.092767 -1.293069 11 6 0 -0.748954 -1.191333 0.227575 12 1 0 -1.219614 -2.103221 -0.123892 13 1 0 -0.784670 -1.195979 1.310949 14 6 0 -1.516573 1.179185 0.296523 15 1 0 -1.990912 2.035853 -0.144290 16 1 0 -1.075685 1.326282 1.263307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076241 0.000000 3 C 1.507854 2.206499 0.000000 4 H 2.141921 2.426198 1.084707 0.000000 5 H 2.141667 3.043974 1.083973 1.752437 0.000000 6 C 1.316331 2.073627 2.492657 3.322504 2.684406 7 H 2.093487 2.420161 3.477854 4.210366 3.743977 8 H 2.090767 3.040700 2.741872 3.702209 2.539404 9 C 3.010542 3.747151 2.528573 3.452924 2.747022 10 H 3.747193 4.614027 3.068274 3.980720 2.912181 11 C 2.528573 3.068240 1.565287 2.171697 2.172170 12 H 3.452923 3.980694 2.171697 2.451340 2.499622 13 H 2.747022 2.912134 2.172170 2.499621 3.055557 14 C 3.207122 3.789052 3.320567 4.276671 3.677027 15 H 4.035612 4.671174 4.234152 5.245047 4.416909 16 H 3.017547 3.306514 3.448223 4.281109 4.055767 6 7 8 9 10 6 C 0.000000 7 H 1.073869 0.000000 8 H 1.072703 1.822763 0.000000 9 C 3.207174 4.035650 3.017649 0.000000 10 H 3.789146 4.671254 3.306665 1.076241 0.000000 11 C 3.320601 4.234178 3.448281 1.507855 2.206501 12 H 4.276696 5.245067 4.281153 2.141922 2.426184 13 H 3.677070 4.416946 4.055837 2.141670 3.043965 14 C 3.090851 3.614125 3.029257 1.316331 2.073626 15 H 3.614139 3.992712 3.341006 2.093486 2.420158 16 H 3.029198 3.340929 3.318714 2.090768 3.040700 11 12 13 14 15 11 C 0.000000 12 H 1.084707 0.000000 13 H 1.083973 1.752437 0.000000 14 C 2.492659 3.322517 2.684426 0.000000 15 H 3.477855 4.210374 3.743993 1.073869 0.000000 16 H 2.741876 3.702233 2.539441 1.072703 1.822762 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): 4.7243274 3.1896166 2.1618493 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 225.5614937309 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "D:\Transition states\Tut part 2\100stepIRC.chk" B after Tr= 0.000000 -0.000029 0.000000 Rot= 1.000000 0.000000 -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=4723969. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.685507399 A.U. after 9 cycles NFock= 9 Conv=0.91D-08 -V/T= 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700244. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.92D-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= 1.70D-03 1.04D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.38D-05 7.90D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.17D-08 3.68D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.08D-10 3.11D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.13D-12 1.88D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.30D-15 9.88D-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 0.001559643 -0.000378488 -0.000240690 2 1 0.000025522 -0.000160574 -0.000008909 3 6 -0.000448182 0.001076011 -0.001172800 4 1 -0.000050493 0.000053393 -0.000303968 5 1 -0.000170760 0.000248316 -0.000061916 6 6 0.005740701 -0.000670794 0.000065604 7 1 0.000648356 -0.000236639 0.000025328 8 1 0.000600772 0.000067641 -0.000003111 9 6 -0.001559252 -0.000377893 0.000240283 10 1 -0.000025380 -0.000160518 0.000008830 11 6 0.000448398 0.001076165 0.001172998 12 1 0.000050492 0.000053408 0.000304027 13 1 0.000170808 0.000248355 0.000061918 14 6 -0.005741305 -0.000669650 -0.000065424 15 1 -0.000648405 -0.000236452 -0.000025342 16 1 -0.000600914 0.000067719 0.000003172 ------------------------------------------------------------------- Cartesian Forces: Max 0.005741305 RMS 0.001288435 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 = 0.000000334 at pt 69 Maximum DWI gradient std dev = 0.008594452 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 = 0.31847 NET REACTION COORDINATE UP TO THIS POINT = 6.33472 # 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 1.478875 0.012351 0.315429 2 1 0 1.911800 -0.102653 1.294099 3 6 0 0.746366 -1.186104 -0.233391 4 1 0 1.217296 -2.102328 0.106584 5 1 0 0.774225 -1.181573 -1.317047 6 6 0 1.544337 1.175945 -0.296409 7 1 0 2.029473 2.024957 0.147348 8 1 0 1.109796 1.330184 -1.265174 9 6 0 -1.478893 0.012654 -0.315417 10 1 0 -1.911893 -0.102264 -1.294064 11 6 0 -0.746624 -1.185959 0.233380 12 1 0 -1.217737 -2.102082 -0.106613 13 1 0 -0.774481 -1.181445 1.317036 14 6 0 -1.544063 1.176270 0.296410 15 1 0 -2.029030 2.025385 -0.147333 16 1 0 -1.109440 1.330424 1.265152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076311 0.000000 3 C 1.508001 2.205749 0.000000 4 H 2.141007 2.427185 1.084815 0.000000 5 H 2.141720 3.045690 1.084023 1.752377 0.000000 6 C 1.316275 2.073537 2.493993 3.319101 2.681914 7 H 2.093320 2.419837 3.478827 4.206634 3.741916 8 H 2.090744 3.040742 2.743786 3.698028 2.534604 9 C 3.024295 3.755081 2.528938 3.452632 2.739704 10 H 3.755118 4.617273 3.060405 3.969117 2.894938 11 C 2.528938 3.060375 1.564255 2.170896 2.171825 12 H 3.452632 3.969094 2.170896 2.444348 2.506072 13 H 2.739705 2.894896 2.171824 2.506071 3.055631 14 C 3.239324 3.817592 3.332801 4.290727 3.679283 15 H 4.070854 4.704935 4.245455 5.257482 4.417131 16 H 3.055923 3.344015 3.467356 4.305783 4.065227 6 7 8 9 10 6 C 0.000000 7 H 1.073824 0.000000 8 H 1.072904 1.823111 0.000000 9 C 3.239371 4.070890 3.056015 0.000000 10 H 3.817677 4.705008 3.344150 1.076311 0.000000 11 C 3.332832 4.245479 3.467410 1.508002 2.205750 12 H 4.290750 5.257501 4.305824 2.141007 2.427173 13 H 3.679322 4.417164 4.065290 2.141722 3.045682 14 C 3.144781 3.675955 3.083050 1.316275 2.073537 15 H 3.675966 4.069187 3.403689 2.093320 2.419835 16 H 3.082997 3.403621 3.365644 2.090744 3.040742 11 12 13 14 15 11 C 0.000000 12 H 1.084815 0.000000 13 H 1.084023 1.752376 0.000000 14 C 2.493994 3.319113 2.681931 0.000000 15 H 3.478827 4.206643 3.741929 1.073824 0.000000 16 H 2.743788 3.698049 2.534635 1.072904 1.823111 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): 4.7481663 3.1310613 2.1410070 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 225.1218060246 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "D:\Transition states\Tut part 2\100stepIRC.chk" B after Tr= 0.000000 -0.000007 0.000000 Rot= 1.000000 0.000000 0.000013 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723879. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.686379936 A.U. after 9 cycles NFock= 9 Conv=0.69D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700118. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.90D-02 4.42D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.66D-03 1.01D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.34D-05 7.76D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.90D-08 3.66D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.92D-10 3.00D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.01D-12 1.82D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.22D-15 9.40D-09. 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 0.001318016 -0.000321519 -0.000250277 2 1 -0.000001289 -0.000136990 -0.000011126 3 6 -0.000410318 0.000975285 -0.001116197 4 1 -0.000050199 0.000058509 -0.000287915 5 1 -0.000159965 0.000230634 -0.000046987 6 6 0.004990240 -0.000645336 0.000103825 7 1 0.000548834 -0.000212890 0.000036783 8 1 0.000545650 0.000051313 0.000002523 9 6 -0.001317704 -0.000320993 0.000249976 10 1 0.000001399 -0.000136947 0.000011074 11 6 0.000410549 0.000975409 0.001116343 12 1 0.000050203 0.000058523 0.000287960 13 1 0.000160014 0.000230658 0.000046986 14 6 -0.004990774 -0.000644312 -0.000103690 15 1 -0.000548887 -0.000212738 -0.000036794 16 1 -0.000545769 0.000051393 -0.000002484 ------------------------------------------------------------------- Cartesian Forces: Max 0.004990774 RMS 0.001126150 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 = 0.000000291 at pt 69 Maximum DWI gradient std dev = 0.010163555 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 = 0.31847 NET REACTION COORDINATE UP TO THIS POINT = 6.65320 # 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 1.485808 0.009884 0.314351 2 1 0 1.911757 -0.112008 1.295324 3 6 0 0.743931 -1.180531 -0.239582 4 1 0 1.215368 -2.101013 0.088291 5 1 0 0.763419 -1.166310 -1.323382 6 6 0 1.571636 1.172807 -0.296123 7 1 0 2.066499 2.014245 0.151207 8 1 0 1.144527 1.333983 -1.267266 9 6 0 -1.485824 0.010190 -0.314341 10 1 0 -1.911844 -0.111617 -1.295294 11 6 0 -0.744187 -1.180385 0.239571 12 1 0 -1.215810 -2.100767 -0.088318 13 1 0 -0.763672 -1.166181 1.323371 14 6 0 -1.571364 1.173138 0.296125 15 1 0 -2.066058 2.014682 -0.151193 16 1 0 -1.144178 1.334229 1.267248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076382 0.000000 3 C 1.508082 2.204880 0.000000 4 H 2.140124 2.428586 1.084916 0.000000 5 H 2.141833 3.047598 1.084068 1.752355 0.000000 6 C 1.316220 2.073436 2.495294 3.315509 2.679542 7 H 2.093150 2.419483 3.479726 4.202824 3.740101 8 H 2.090747 3.040790 2.745795 3.693475 2.529794 9 C 3.037408 3.761584 2.528875 3.451917 2.731558 10 H 3.761617 4.618575 3.051269 3.956193 2.875796 11 C 2.528875 3.051243 1.563356 2.170322 2.171611 12 H 3.451917 3.956173 2.170322 2.437584 2.513153 13 H 2.731558 2.875759 2.171611 2.513153 3.055701 14 C 3.271054 3.844754 3.344746 4.304549 3.680629 15 H 4.105082 4.736902 4.255964 5.269161 4.415730 16 H 3.094951 3.380995 3.487048 4.331084 4.074676 6 7 8 9 10 6 C 0.000000 7 H 1.073784 0.000000 8 H 1.073088 1.823419 0.000000 9 C 3.271096 4.105115 3.095035 0.000000 10 H 3.844830 4.736968 3.381117 1.076382 0.000000 11 C 3.344775 4.255987 3.487097 1.508083 2.204881 12 H 4.304570 5.269179 4.331122 2.140125 2.428575 13 H 3.680664 4.415761 4.074733 2.141834 3.047591 14 C 3.198313 3.736644 3.137854 1.316220 2.073436 15 H 3.736653 4.143606 3.466529 2.093150 2.419482 16 H 3.137806 3.466469 3.414956 2.090748 3.040790 11 12 13 14 15 11 C 0.000000 12 H 1.084916 0.000000 13 H 1.084068 1.752355 0.000000 14 C 2.495294 3.315520 2.679555 0.000000 15 H 3.479726 4.202832 3.740112 1.073784 0.000000 16 H 2.745796 3.693493 2.529819 1.073088 1.823418 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): 4.7732985 3.0746099 2.1208584 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 224.7035224387 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "D:\Transition states\Tut part 2\100stepIRC.chk" B after Tr= 0.000000 0.000013 0.000000 Rot= 1.000000 0.000000 0.000026 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=4723849. 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) = -231.687143774 A.U. after 9 cycles NFock= 9 Conv=0.57D-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=4700076. 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= 4.88D-02 4.44D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.62D-03 9.70D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.30D-05 7.59D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.63D-08 3.64D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.78D-10 2.91D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.94D-12 1.76D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.11D-15 9.19D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001109053 -0.000259320 -0.000250979 2 1 -0.000020544 -0.000113818 -0.000014753 3 6 -0.000370631 0.000875933 -0.001030877 4 1 -0.000050230 0.000063028 -0.000265745 5 1 -0.000145560 0.000210026 -0.000031052 6 6 0.004329203 -0.000620471 0.000116542 7 1 0.000464601 -0.000191973 0.000041045 8 1 0.000492654 0.000035732 0.000008433 9 6 -0.001108799 -0.000258858 0.000250756 10 1 0.000020632 -0.000113785 0.000014721 11 6 0.000370860 0.000876033 0.001030986 12 1 0.000050238 0.000063040 0.000265780 13 1 0.000145607 0.000210041 0.000031047 14 6 -0.004329673 -0.000619568 -0.000116441 15 1 -0.000464654 -0.000191849 -0.000041054 16 1 -0.000492756 0.000035810 -0.000008409 ------------------------------------------------------------------- Cartesian Forces: Max 0.004329673 RMS 0.000981600 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 = 0.000000255 at pt 69 Maximum DWI gradient std dev = 0.012176068 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 = 0.31848 NET REACTION COORDINATE UP TO THIS POINT = 6.97168 # 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 1.492455 0.007453 0.313155 2 1 0 1.910536 -0.121060 1.296743 3 6 0 0.741417 -1.174779 -0.246005 4 1 0 1.213351 -2.099473 0.069375 5 1 0 0.752243 -1.150533 -1.329786 6 6 0 1.598799 1.169426 -0.295775 7 1 0 2.102645 2.003293 0.155599 8 1 0 1.180143 1.337325 -1.269642 9 6 0 -1.492470 0.007761 -0.313146 10 1 0 -1.910618 -0.120667 -1.296717 11 6 0 -0.741672 -1.174633 0.245994 12 1 0 -1.213793 -2.099226 -0.069400 13 1 0 -0.752493 -1.150403 1.329777 14 6 0 -1.598530 1.169763 0.295778 15 1 0 -2.102207 2.003738 -0.155585 16 1 0 -1.179801 1.337577 1.269627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076454 0.000000 3 C 1.508109 2.203913 0.000000 4 H 2.139268 2.430353 1.085009 0.000000 5 H 2.141986 3.049609 1.084107 1.752359 0.000000 6 C 1.316163 2.073318 2.496573 3.311737 2.677320 7 H 2.092972 2.419089 3.480570 4.198924 3.738525 8 H 2.090775 3.040837 2.747904 3.688583 2.525104 9 C 3.049923 3.766801 2.528470 3.450830 2.722855 10 H 3.766830 4.618144 3.041124 3.942215 2.855267 11 C 2.528470 3.041101 1.562567 2.169939 2.171508 12 H 3.450830 3.942197 2.169939 2.431107 2.520692 13 H 2.722856 2.855234 2.171508 2.520691 3.055733 14 C 3.302341 3.870620 3.356450 4.318082 3.681354 15 H 4.138414 4.767193 4.265835 5.280140 4.413169 16 H 3.134489 3.417388 3.507157 4.356729 4.084169 6 7 8 9 10 6 C 0.000000 7 H 1.073748 0.000000 8 H 1.073256 1.823687 0.000000 9 C 3.302379 4.138444 3.134563 0.000000 10 H 3.870688 4.767253 3.417496 1.076454 0.000000 11 C 3.356475 4.265855 3.507201 1.508109 2.203915 12 H 4.318102 5.280156 4.356764 2.139269 2.430344 13 H 3.681385 4.413196 4.084219 2.141987 3.049603 14 C 3.251591 3.796461 3.193688 1.316163 2.073318 15 H 3.796469 4.216351 3.529739 2.092971 2.419088 16 H 3.193646 3.529686 3.466586 2.090776 3.040837 11 12 13 14 15 11 C 0.000000 12 H 1.085009 0.000000 13 H 1.084107 1.752358 0.000000 14 C 2.496573 3.311747 2.677331 0.000000 15 H 3.480570 4.198932 3.738534 1.073748 0.000000 16 H 2.747905 3.688600 2.525125 1.073256 1.823687 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): 4.7997758 3.0200084 2.1013041 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 224.3041147033 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "D:\Transition states\Tut part 2\100stepIRC.chk" B after Tr= 0.000000 0.000027 0.000000 Rot= 1.000000 0.000000 0.000039 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. SCF Done: E(RHF) = -231.687809725 A.U. after 9 cycles NFock= 9 Conv=0.52D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699898. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.86D-02 4.45D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.58D-03 9.33D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.26D-05 7.39D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.37D-08 3.61D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.71D-10 2.82D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.91D-12 1.69D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.97D-15 9.25D-09. 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 0.000932818 -0.000193589 -0.000243264 2 1 -0.000032856 -0.000091199 -0.000018909 3 6 -0.000327388 0.000779511 -0.000921339 4 1 -0.000049974 0.000066141 -0.000238188 5 1 -0.000128099 0.000187037 -0.000015638 6 6 0.003744037 -0.000596239 0.000108708 7 1 0.000392895 -0.000173215 0.000039513 8 1 0.000441433 0.000020809 0.000013886 9 6 -0.000932608 -0.000193185 0.000243097 10 1 0.000032927 -0.000091172 0.000018891 11 6 0.000327603 0.000779591 0.000921423 12 1 0.000049985 0.000066152 0.000238216 13 1 0.000128142 0.000187045 0.000015632 14 6 -0.003744449 -0.000595454 -0.000108633 15 1 -0.000392946 -0.000173114 -0.000039521 16 1 -0.000441520 0.000020881 -0.000013876 ------------------------------------------------------------------- Cartesian Forces: Max 0.003744449 RMS 0.000852033 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 = 0.000000225 at pt 69 Maximum DWI gradient std dev = 0.014569748 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 = 0.31849 NET REACTION COORDINATE UP TO THIS POINT = 7.29017 # 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 1.498861 0.005127 0.311881 2 1 0 1.908321 -0.129620 1.298335 3 6 0 0.738871 -1.168868 -0.252479 4 1 0 1.211206 -2.097661 0.050296 5 1 0 0.740996 -1.134490 -1.336071 6 6 0 1.625898 1.165767 -0.295496 7 1 0 2.138136 1.992099 0.160193 8 1 0 1.216571 1.340049 -1.272368 9 6 0 -1.498874 0.005438 -0.311873 10 1 0 -1.908398 -0.129226 -1.298313 11 6 0 -0.739124 -1.168722 0.252469 12 1 0 -1.211648 -2.097414 -0.050319 13 1 0 -0.741242 -1.134360 1.336062 14 6 0 -1.625632 1.166110 0.295499 15 1 0 -2.137701 1.992553 -0.160179 16 1 0 -1.216234 1.340309 1.272356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076525 0.000000 3 C 1.508095 2.202878 0.000000 4 H 2.138431 2.432437 1.085094 0.000000 5 H 2.142155 3.051639 1.084139 1.752372 0.000000 6 C 1.316104 2.073183 2.497837 3.307794 2.675262 7 H 2.092782 2.418651 3.481372 4.194927 3.737160 8 H 2.090825 3.040881 2.750097 3.683384 2.520630 9 C 3.061941 3.770940 2.527850 3.449453 2.713934 10 H 3.770965 4.616266 3.030290 3.927520 2.833950 11 C 2.527850 3.030269 1.561871 2.169698 2.171494 12 H 3.449453 3.927504 2.169698 2.424943 2.528478 13 H 2.713934 2.833921 2.171494 2.528477 3.055703 14 C 3.333257 3.895307 3.367978 4.331279 3.681809 15 H 4.171005 4.795954 4.275251 5.290494 4.409991 16 H 3.174423 3.453144 3.527538 4.382411 4.093809 6 7 8 9 10 6 C 0.000000 7 H 1.073715 0.000000 8 H 1.073406 1.823920 0.000000 9 C 3.333292 4.171032 3.174489 0.000000 10 H 3.895368 4.796008 3.453240 1.076525 0.000000 11 C 3.368001 4.275269 3.527577 1.508096 2.202879 12 H 4.331296 5.290509 4.382442 2.138432 2.432429 13 H 3.681836 4.410015 4.093853 2.142156 3.051635 14 C 3.304804 3.855712 3.250628 1.316104 2.073183 15 H 3.855719 4.287823 3.593587 2.092782 2.418651 16 H 3.250591 3.593541 3.520534 2.090825 3.040881 11 12 13 14 15 11 C 0.000000 12 H 1.085094 0.000000 13 H 1.084139 1.752372 0.000000 14 C 2.497837 3.307803 2.675272 0.000000 15 H 3.481372 4.194934 3.737167 1.073715 0.000000 16 H 2.750097 3.683399 2.520647 1.073406 1.823919 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): 4.8276866 2.9669393 2.0822129 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 223.9201625252 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "D:\Transition states\Tut part 2\100stepIRC.chk" B after Tr= 0.000000 0.000034 0.000000 Rot= 1.000000 0.000000 0.000051 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=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. SCF Done: E(RHF) = -231.688386779 A.U. after 9 cycles NFock= 9 Conv=0.47D-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=4699776. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.84D-02 4.47D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.53D-03 9.03D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.22D-05 7.18D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.12D-08 3.57D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.64D-10 2.74D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.88D-12 1.63D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.81D-15 9.23D-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 0.000785282 -0.000125845 -0.000228129 2 1 -0.000039552 -0.000069237 -0.000022775 3 6 -0.000280557 0.000686837 -0.000794313 4 1 -0.000048793 0.000067184 -0.000206534 5 1 -0.000108517 0.000162462 -0.000002195 6 6 0.003222912 -0.000572631 0.000085177 7 1 0.000331351 -0.000155911 0.000033774 8 1 0.000392047 0.000006505 0.000018271 9 6 -0.000785104 -0.000125493 0.000228005 10 1 0.000039611 -0.000069215 0.000022768 11 6 0.000280751 0.000686902 0.000794379 12 1 0.000048806 0.000067193 0.000206556 13 1 0.000108556 0.000162467 0.000002189 14 6 -0.003223271 -0.000571958 -0.000085122 15 1 -0.000331397 -0.000155829 -0.000033780 16 1 -0.000392124 0.000006570 -0.000018269 ------------------------------------------------------------------- Cartesian Forces: Max 0.003223271 RMS 0.000735214 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 = 0.000000203 at pt 70 Maximum DWI gradient std dev = 0.017274344 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31849 NET REACTION COORDINATE UP TO THIS POINT = 7.60866 # 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 1.505069 0.002986 0.310583 2 1 0 1.905263 -0.137458 1.300116 3 6 0 0.736353 -1.162818 -0.258811 4 1 0 1.208916 -2.095539 0.031559 5 1 0 0.730010 -1.118454 -1.342049 6 6 0 1.653018 1.161786 -0.295440 7 1 0 2.173178 1.980671 0.164627 8 1 0 1.253781 1.341949 -1.275564 9 6 0 -1.505081 0.003299 -0.310576 10 1 0 -1.905335 -0.137062 -1.300097 11 6 0 -0.736605 -1.162671 0.258801 12 1 0 -1.209359 -2.095292 -0.031580 13 1 0 -0.730251 -1.118323 1.342040 14 6 0 -1.652755 1.162136 0.295444 15 1 0 -2.172747 1.981133 -0.164613 16 1 0 -1.253449 1.342216 1.275555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076595 0.000000 3 C 1.508055 2.201809 0.000000 4 H 2.137608 2.434793 1.085172 0.000000 5 H 2.142319 3.053622 1.084165 1.752382 0.000000 6 C 1.316044 2.073033 2.499080 3.303683 2.673355 7 H 2.092585 2.418179 3.482139 4.190823 3.735958 8 H 2.090892 3.040921 2.752340 3.677895 2.516414 9 C 3.073571 3.774200 2.527159 3.447892 2.705160 10 H 3.774223 4.613216 3.019101 3.912480 2.812460 11 C 2.527160 3.019083 1.561258 2.169547 2.171551 12 H 3.447892 3.912466 2.169547 2.419099 2.536275 13 H 2.705160 2.812434 2.171551 2.536274 3.055600 14 C 3.363882 3.918903 3.379415 4.344104 3.682395 15 H 4.202999 4.823279 4.284410 5.300320 4.406789 16 H 3.214674 3.488194 3.548068 4.407826 4.103761 6 7 8 9 10 6 C 0.000000 7 H 1.073686 0.000000 8 H 1.073541 1.824118 0.000000 9 C 3.363913 4.203024 3.214732 0.000000 10 H 3.918956 4.823327 3.488279 1.076595 0.000000 11 C 3.379435 4.284426 3.548103 1.508056 2.201810 12 H 4.344120 5.300333 4.407854 2.137609 2.434786 13 H 3.682419 4.406809 4.103800 2.142320 3.053618 14 C 3.358165 3.914700 3.308829 1.316044 2.073033 15 H 3.914706 4.358379 3.658396 2.092585 2.418178 16 H 3.308796 3.658355 3.576927 2.090892 3.040921 11 12 13 14 15 11 C 0.000000 12 H 1.085172 0.000000 13 H 1.084165 1.752382 0.000000 14 C 2.499080 3.303691 2.673362 0.000000 15 H 3.482139 4.190830 3.735964 1.073686 0.000000 16 H 2.752340 3.677908 2.516428 1.073541 1.824118 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): 4.8571349 2.9150803 2.0634491 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 223.5479649307 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "D:\Transition states\Tut part 2\100stepIRC.chk" B after Tr= 0.000000 0.000033 0.000000 Rot= 1.000000 0.000000 0.000063 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723565. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.688882731 A.U. after 9 cycles NFock= 9 Conv=0.61D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699696. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.82D-02 4.49D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.48D-03 8.80D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.18D-05 6.94D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.99D-08 3.53D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.57D-10 2.69D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.85D-12 1.56D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.64D-15 9.12D-09. 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 0.000660190 -0.000057386 -0.000207148 2 1 -0.000042420 -0.000047992 -0.000025837 3 6 -0.000231478 0.000598332 -0.000657964 4 1 -0.000046178 0.000065729 -0.000172489 5 1 -0.000088014 0.000137264 0.000008128 6 6 0.002756075 -0.000549818 0.000050774 7 1 0.000278008 -0.000139427 0.000025489 8 1 0.000344969 -0.000007243 0.000021327 9 6 -0.000660037 -0.000057078 0.000207054 10 1 0.000042471 -0.000047974 0.000025838 11 6 0.000231649 0.000598385 0.000658018 12 1 0.000046191 0.000065736 0.000172506 13 1 0.000088047 0.000137267 -0.000008134 14 6 -0.002756386 -0.000549250 -0.000050735 15 1 -0.000278050 -0.000139359 -0.000025494 16 1 -0.000345037 -0.000007187 -0.000021333 ------------------------------------------------------------------- Cartesian Forces: Max 0.002756386 RMS 0.000629565 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 = 0.000000186 at pt 70 Maximum DWI gradient std dev = 0.020263883 at pt 36 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 = 0.31849 NET REACTION COORDINATE UP TO THIS POINT = 7.92715 # 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 1.511099 0.001127 0.309329 2 1 0 1.901411 -0.144277 1.302161 3 6 0 0.733935 -1.156656 -0.264800 4 1 0 1.206491 -2.093079 0.013693 5 1 0 0.719631 -1.102714 -1.347547 6 6 0 1.680237 1.157431 -0.295788 7 1 0 2.207920 1.969042 0.168518 8 1 0 1.291813 1.342754 -1.279421 9 6 0 -1.511110 0.001442 -0.309323 10 1 0 -1.901479 -0.143880 -1.302145 11 6 0 -0.734184 -1.156509 0.264791 12 1 0 -1.206934 -2.092831 -0.013713 13 1 0 -0.719869 -1.102582 1.347539 14 6 0 -1.679977 1.157787 0.295792 15 1 0 -2.207492 1.969512 -0.168505 16 1 0 -1.291488 1.343029 1.279415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076662 0.000000 3 C 1.508002 2.200745 0.000000 4 H 2.136793 2.437394 1.085245 0.000000 5 H 2.142457 3.055512 1.084184 1.752379 0.000000 6 C 1.315984 2.072873 2.500290 3.299399 2.671556 7 H 2.092385 2.417687 3.482870 4.186605 3.734854 8 H 2.090975 3.040960 2.754585 3.672108 2.512438 9 C 3.084878 3.776694 2.526539 3.446261 2.696901 10 H 3.776713 4.609163 3.007858 3.897472 2.791352 11 C 2.526539 3.007842 1.560718 2.169433 2.171660 12 H 3.446261 3.897460 2.169433 2.413581 2.543835 13 H 2.696901 2.791329 2.171660 2.543834 3.055429 14 C 3.394261 3.941382 3.390852 4.356536 3.683551 15 H 4.234475 4.849128 4.293506 5.309720 4.404175 16 H 3.255190 3.522386 3.568663 4.432695 4.114266 6 7 8 9 10 6 C 0.000000 7 H 1.073658 0.000000 8 H 1.073663 1.824285 0.000000 9 C 3.394288 4.234497 3.255240 0.000000 10 H 3.941428 4.849170 3.522459 1.076662 0.000000 11 C 3.390870 4.293520 3.568693 1.508002 2.200745 12 H 4.356550 5.309731 4.432719 2.136794 2.437388 13 H 3.683571 4.404193 4.114299 2.142457 3.055509 14 C 3.411892 3.973673 3.368538 1.315984 2.072873 15 H 3.973678 4.428255 3.724527 2.092385 2.417687 16 H 3.368510 3.724491 3.636081 2.090975 3.040960 11 12 13 14 15 11 C 0.000000 12 H 1.085245 0.000000 13 H 1.084184 1.752378 0.000000 14 C 2.500289 3.299406 2.671562 0.000000 15 H 3.482870 4.186610 3.734859 1.073658 0.000000 16 H 2.754584 3.672119 2.512449 1.073662 1.824285 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): 4.8882137 2.8641681 2.0449041 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 223.1842619034 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "D:\Transition states\Tut part 2\100stepIRC.chk" B after Tr= 0.000000 0.000023 0.000000 Rot= 1.000000 0.000000 0.000075 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723481. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.689304792 A.U. after 9 cycles NFock= 9 Conv=0.72D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699582. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.80D-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= 1.43D-03 8.55D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.14D-05 6.68D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.96D-08 3.48D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.51D-10 2.67D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.82D-12 1.49D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.47D-15 8.89D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000551029 0.000010882 -0.000182387 2 1 -0.000043374 -0.000027437 -0.000028182 3 6 -0.000182315 0.000514241 -0.000520897 4 1 -0.000041847 0.000061641 -0.000137933 5 1 -0.000067873 0.000112412 0.000014657 6 6 0.002336134 -0.000528450 0.000010328 7 1 0.000231427 -0.000123197 0.000016276 8 1 0.000300966 -0.000020546 0.000023353 9 6 -0.000550895 0.000011150 0.000182319 10 1 0.000043419 -0.000027421 0.000028189 11 6 0.000182462 0.000514286 0.000520941 12 1 0.000041859 0.000061647 0.000137947 13 1 0.000067899 0.000112414 -0.000014663 14 6 -0.002336402 -0.000527980 -0.000010301 15 1 -0.000231463 -0.000123141 -0.000016281 16 1 -0.000301026 -0.000020500 -0.000023366 ------------------------------------------------------------------- Cartesian Forces: Max 0.002336402 RMS 0.000534218 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 = 0.000000175 at pt 70 Maximum DWI gradient std dev = 0.023637150 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31847 NET REACTION COORDINATE UP TO THIS POINT = 8.24562 # 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 1.516917 -0.000329 0.308198 2 1 0 1.896650 -0.149689 1.304610 3 6 0 0.731693 -1.150425 -0.270245 4 1 0 1.203982 -2.090262 -0.002747 5 1 0 0.710218 -1.087587 -1.352410 6 6 0 1.707615 1.152639 -0.296750 7 1 0 2.242409 1.957278 0.171474 8 1 0 1.330793 1.342112 -1.284219 9 6 0 -1.516926 -0.000011 -0.308194 10 1 0 -1.896714 -0.149291 -1.304597 11 6 0 -0.731940 -1.150276 0.270237 12 1 0 -1.204424 -2.090013 0.002729 13 1 0 -0.710452 -1.087455 1.352402 14 6 0 -1.707358 1.153001 0.296754 15 1 0 -2.241985 1.957756 -0.171461 16 1 0 -1.330474 1.342395 1.284214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076728 0.000000 3 C 1.507944 2.199720 0.000000 4 H 2.135986 2.440245 1.085314 0.000000 5 H 2.142549 3.057291 1.084200 1.752355 0.000000 6 C 1.315927 2.072715 2.501445 3.294919 2.669800 7 H 2.092190 2.417201 3.483561 4.182256 3.733770 8 H 2.091072 3.041003 2.756774 3.665984 2.508626 9 C 3.095827 3.778366 2.526099 3.444675 2.689494 10 H 3.778383 4.604083 2.996777 3.882846 2.771061 11 C 2.526100 2.996764 1.560238 2.169306 2.171804 12 H 3.444675 3.882836 2.169306 2.408412 2.550904 13 H 2.689494 2.771042 2.171804 2.550903 3.055210 14 C 3.424361 3.962531 3.402385 4.368564 3.685736 15 H 4.265385 4.873235 4.302709 5.318797 4.402756 16 H 3.295929 3.555427 3.589293 4.456777 4.125654 6 7 8 9 10 6 C 0.000000 7 H 1.073631 0.000000 8 H 1.073773 1.824421 0.000000 9 C 3.424383 4.265404 3.295971 0.000000 10 H 3.962571 4.873270 3.555489 1.076728 0.000000 11 C 3.402400 4.302721 3.589318 1.507944 2.199720 12 H 4.368575 5.318806 4.456797 2.135986 2.440239 13 H 3.685753 4.402770 4.125682 2.142549 3.057289 14 C 3.466162 4.032768 3.430102 1.315927 2.072715 15 H 4.032772 4.497488 3.792360 2.092190 2.417201 16 H 3.430078 3.792330 3.698539 2.091072 3.041003 11 12 13 14 15 11 C 0.000000 12 H 1.085314 0.000000 13 H 1.084200 1.752355 0.000000 14 C 2.501445 3.294925 2.669805 0.000000 15 H 3.483561 4.182261 3.733774 1.073631 0.000000 16 H 2.756774 3.665994 2.508635 1.073773 1.824421 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): 4.9209693 2.8140571 2.0265257 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 222.8269279000 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.04D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "D:\Transition states\Tut part 2\100stepIRC.chk" B after Tr= 0.000000 0.000006 0.000000 Rot= 1.000000 0.000000 0.000090 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=4723427. 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) = -231.689660091 A.U. after 9 cycles NFock= 9 Conv=0.85D-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=4699518. 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= 4.77D-02 4.51D-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= 1.37D-03 8.28D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.09D-05 6.41D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.92D-08 3.42D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.45D-10 2.66D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.79D-12 1.42D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.32D-15 8.54D-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 0.000452752 0.000078478 -0.000156386 2 1 -0.000044096 -0.000007461 -0.000030605 3 6 -0.000135676 0.000434891 -0.000390888 4 1 -0.000035792 0.000055039 -0.000104642 5 1 -0.000049276 0.000088779 0.000017208 6 6 0.001958160 -0.000509614 -0.000031534 7 1 0.000190704 -0.000106849 0.000007553 8 1 0.000260963 -0.000033641 0.000025445 9 6 -0.000452632 0.000078710 0.000156337 10 1 0.000044136 -0.000007446 0.000030618 11 6 0.000135800 0.000434930 0.000390925 12 1 0.000035803 0.000055043 0.000104652 13 1 0.000049297 0.000088781 -0.000017213 14 6 -0.001958390 -0.000509232 0.000031550 15 1 -0.000190736 -0.000106804 -0.000007557 16 1 -0.000261017 -0.000033603 -0.000025464 ------------------------------------------------------------------- Cartesian Forces: Max 0.001958390 RMS 0.000448972 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 = 0.000000174 at pt 41 Maximum DWI gradient std dev = 0.027760987 at pt 96 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 = 0.31844 NET REACTION COORDINATE UP TO THIS POINT = 8.56407 # 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 1.522410 -0.001230 0.307281 2 1 0 1.890657 -0.153191 1.307673 3 6 0 0.729708 -1.144190 -0.274946 4 1 0 1.201484 -2.087079 -0.017184 5 1 0 0.702128 -1.073437 -1.356498 6 6 0 1.735163 1.147342 -0.298561 7 1 0 2.276558 1.945497 0.173100 8 1 0 1.370924 1.339579 -1.290321 9 6 0 -1.522418 -0.000910 -0.307277 10 1 0 -1.890716 -0.152793 -1.307662 11 6 0 -0.729954 -1.144042 0.274938 12 1 0 -1.201926 -2.086830 0.017167 13 1 0 -0.702358 -1.073305 1.356491 14 6 0 -1.734909 1.147710 0.298566 15 1 0 -2.276137 1.945982 -0.173087 16 1 0 -1.370610 1.339870 1.290319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076792 0.000000 3 C 1.507887 2.198764 0.000000 4 H 2.135190 2.443384 1.085381 0.000000 5 H 2.142580 3.058964 1.084215 1.752310 0.000000 6 C 1.315875 2.072571 2.502523 3.290208 2.668006 7 H 2.092006 2.416747 3.484201 4.177758 3.732621 8 H 2.091184 3.041062 2.758850 3.659450 2.504858 9 C 3.106229 3.778932 2.525907 3.443239 2.683241 10 H 3.778947 4.597690 2.985966 3.868914 2.751873 11 C 2.525907 2.985955 1.559803 2.169126 2.171964 12 H 3.443239 3.868906 2.169126 2.403655 2.557213 13 H 2.683240 2.751857 2.171964 2.557213 3.054979 14 C 3.454022 3.981880 3.414097 4.380178 3.689428 15 H 4.295503 4.895033 4.312151 5.327639 4.403114 16 H 3.336836 3.586836 3.609978 4.479867 4.138349 6 7 8 9 10 6 C 0.000000 7 H 1.073603 0.000000 8 H 1.073878 1.824530 0.000000 9 C 3.454041 4.295519 3.336872 0.000000 10 H 3.981913 4.895063 3.586888 1.076792 0.000000 11 C 3.414110 4.312161 3.609999 1.507887 2.198765 12 H 4.380188 5.327647 4.479883 2.135190 2.443379 13 H 3.689442 4.403126 4.138372 2.142581 3.058962 14 C 3.521075 4.091953 3.493934 1.315875 2.072571 15 H 4.091956 4.565838 3.862252 2.092006 2.416747 16 H 3.493914 3.862227 3.765064 2.091184 3.041062 11 12 13 14 15 11 C 0.000000 12 H 1.085381 0.000000 13 H 1.084215 1.752310 0.000000 14 C 2.502522 3.290213 2.668009 0.000000 15 H 3.484201 4.177762 3.732624 1.073603 0.000000 16 H 2.758850 3.659459 2.504865 1.073878 1.824529 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): 4.9553584 2.7647703 2.0083428 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 222.4755650838 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.03D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "D:\Transition states\Tut part 2\100stepIRC.chk" B after Tr= 0.000000 -0.000019 0.000000 Rot= 1.000000 0.000000 0.000108 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723397. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.689956046 A.U. after 10 cycles NFock= 10 Conv=0.19D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699476. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.74D-02 4.52D-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 7.99D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.05D-05 6.11D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.89D-08 3.36D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.41D-10 2.64D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.76D-12 1.35D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.17D-15 8.46D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000363175 0.000145359 -0.000131758 2 1 -0.000045795 0.000012167 -0.000034860 3 6 -0.000093940 0.000360828 -0.000274040 4 1 -0.000028300 0.000046282 -0.000074076 5 1 -0.000033128 0.000067053 0.000016125 6 6 0.001619527 -0.000494946 -0.000070605 7 1 0.000155504 -0.000090158 0.000000384 8 1 0.000225885 -0.000046895 0.000029642 9 6 -0.000363066 0.000145559 0.000131725 10 1 0.000045832 0.000012179 0.000034879 11 6 0.000094043 0.000360862 0.000274070 12 1 0.000028309 0.000046285 0.000074084 13 1 0.000033144 0.000067055 -0.000016130 14 6 -0.001619725 -0.000494642 0.000070614 15 1 -0.000155531 -0.000090122 -0.000000388 16 1 -0.000225936 -0.000046865 -0.000029666 ------------------------------------------------------------------- Cartesian Forces: Max 0.001619725 RMS 0.000374260 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 = 0.000000174 at pt 47 Maximum DWI gradient std dev = 0.033600401 at pt 144 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 = 0.31839 NET REACTION COORDINATE UP TO THIS POINT = 8.88246 # 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 1.527378 -0.001394 0.306666 2 1 0 1.882909 -0.154158 1.311598 3 6 0 0.728064 -1.138056 -0.278702 4 1 0 1.199142 -2.083539 -0.028999 5 1 0 0.695722 -1.060692 -1.359685 6 6 0 1.762821 1.141472 -0.301473 7 1 0 2.310106 1.933875 0.173011 8 1 0 1.412437 1.334627 -1.298146 9 6 0 -1.527385 -0.001072 -0.306663 10 1 0 -1.882963 -0.153759 -1.311590 11 6 0 -0.728308 -1.137907 0.278694 12 1 0 -1.199584 -2.083289 0.028983 13 1 0 -0.695950 -1.060559 1.359678 14 6 0 -1.762570 1.141846 0.301478 15 1 0 -2.309689 1.934368 -0.172999 16 1 0 -1.412130 1.334926 1.298146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076859 0.000000 3 C 1.507833 2.197902 0.000000 4 H 2.134417 2.446885 1.085451 0.000000 5 H 2.142543 3.060550 1.084231 1.752248 0.000000 6 C 1.315830 2.072456 2.503496 3.285220 2.666091 7 H 2.091840 2.416353 3.484777 4.173089 3.731331 8 H 2.091312 3.041149 2.760760 3.652409 2.501004 9 C 3.115727 3.777871 2.525978 3.442051 2.678405 10 H 3.777882 4.589433 2.975426 3.855964 2.733945 11 C 2.525978 2.975417 1.559394 2.168861 2.172121 12 H 3.442051 3.855957 2.168861 2.399426 2.562477 13 H 2.678405 2.733932 2.172121 2.562476 3.054782 14 C 3.482928 3.998685 3.426050 4.391362 3.695110 15 H 4.324389 4.913639 4.321910 5.336311 4.405804 16 H 3.377794 3.615913 3.630773 4.501772 4.152841 6 7 8 9 10 6 C 0.000000 7 H 1.073573 0.000000 8 H 1.073981 1.824613 0.000000 9 C 3.482943 4.324402 3.377822 0.000000 10 H 3.998712 4.913663 3.615955 1.076859 0.000000 11 C 3.426060 4.321919 3.630790 1.507833 2.197903 12 H 4.391370 5.336317 4.501786 2.134418 2.446881 13 H 3.695121 4.405814 4.152860 2.142543 3.060549 14 C 3.576581 4.150965 3.560426 1.315830 2.072456 15 H 4.150967 4.632735 3.934447 2.091840 2.416353 16 H 3.560410 3.934426 3.836523 2.091312 3.041149 11 12 13 14 15 11 C 0.000000 12 H 1.085451 0.000000 13 H 1.084231 1.752248 0.000000 14 C 2.503495 3.285225 2.666093 0.000000 15 H 3.484776 4.173093 3.731333 1.073573 0.000000 16 H 2.760760 3.652416 2.501009 1.073981 1.824613 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): 4.9911988 2.7165386 1.9904808 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 222.1318693428 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.03D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "D:\Transition states\Tut part 2\100stepIRC.chk" B after Tr= 0.000000 -0.000051 0.000000 Rot= 1.000000 0.000000 0.000132 0.000000 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723369. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690200581 A.U. after 9 cycles NFock= 9 Conv=0.93D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699438. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.71D-02 4.53D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.24D-03 7.66D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.98D-06 5.78D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.87D-08 3.30D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.36D-10 2.62D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.73D-12 1.30D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.04D-15 8.47D-09. 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 0.000283356 0.000211439 -0.000110761 2 1 -0.000049186 0.000031736 -0.000043671 3 6 -0.000058863 0.000292897 -0.000174303 4 1 -0.000019997 0.000036038 -0.000047306 5 1 -0.000019944 0.000047757 0.000012310 6 6 0.001319539 -0.000486173 -0.000103522 7 1 0.000125829 -0.000073142 -0.000004694 8 1 0.000196591 -0.000060804 0.000038952 9 6 -0.000283255 0.000211610 0.000110741 10 1 0.000049222 0.000031747 0.000043696 11 6 0.000058946 0.000292927 0.000174327 12 1 0.000020004 0.000036041 0.000047312 13 1 0.000019956 0.000047760 -0.000012313 14 6 -0.001319709 -0.000485939 0.000103525 15 1 -0.000125850 -0.000073113 0.000004691 16 1 -0.000196638 -0.000060780 -0.000038982 ------------------------------------------------------------------- Cartesian Forces: Max 0.001319709 RMS 0.000311079 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 = 0.000000176 at pt 57 Maximum DWI gradient std dev = 0.043201827 at pt 144 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31832 NET REACTION COORDINATE UP TO THIS POINT = 9.20078 # 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 1.531553 -0.000618 0.306433 2 1 0 1.872774 -0.151893 1.316614 3 6 0 0.726841 -1.132164 -0.281316 4 1 0 1.197136 -2.079670 -0.037555 5 1 0 0.691348 -1.049850 -1.361857 6 6 0 1.790413 1.134981 -0.305714 7 1 0 2.342614 1.922659 0.170869 8 1 0 1.455492 1.326698 -1.308080 9 6 0 -1.531558 -0.000294 -0.306431 10 1 0 -1.872823 -0.151494 -1.316608 11 6 0 -0.727083 -1.132014 0.281308 12 1 0 -1.197577 -2.079420 0.037540 13 1 0 -0.691573 -1.049716 1.361850 14 6 0 -1.790165 1.135360 0.305720 15 1 0 -2.342200 1.923159 -0.170857 16 1 0 -1.455191 1.327005 1.308082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076931 0.000000 3 C 1.507782 2.197151 0.000000 4 H 2.133687 2.450834 1.085526 0.000000 5 H 2.142434 3.062075 1.084253 1.752178 0.000000 6 C 1.315795 2.072384 2.504341 3.279919 2.663994 7 H 2.091696 2.416039 3.485274 4.168237 3.729844 8 H 2.091460 3.041278 2.762459 3.644767 2.496956 9 C 3.123820 3.774485 2.526287 3.441202 2.675219 10 H 3.774494 4.578576 2.965096 3.844280 2.717363 11 C 2.526287 2.965089 1.558987 2.168490 2.172254 12 H 3.441202 3.844275 2.168490 2.395891 2.566391 13 H 2.675219 2.717353 2.172254 2.566391 3.054676 14 C 3.510592 4.011988 3.438254 4.402071 3.703223 15 H 4.351400 4.927922 4.331998 5.344840 4.411312 16 H 3.418555 3.641781 3.651706 4.522280 4.169609 6 7 8 9 10 6 C 0.000000 7 H 1.073543 0.000000 8 H 1.074088 1.824676 0.000000 9 C 3.510604 4.351410 3.418578 0.000000 10 H 4.012010 4.927942 3.641814 1.076931 0.000000 11 C 3.438262 4.332004 3.651719 1.507782 2.197152 12 H 4.402077 5.344845 4.522290 2.133688 2.450831 13 H 3.703231 4.411319 4.169623 2.142434 3.062074 14 C 3.632408 4.209262 3.629772 1.315795 2.072384 15 H 4.209264 4.697261 4.008929 2.091696 2.416039 16 H 3.629760 4.008913 3.913615 2.091460 3.041278 11 12 13 14 15 11 C 0.000000 12 H 1.085525 0.000000 13 H 1.084253 1.752178 0.000000 14 C 2.504341 3.279922 2.663996 0.000000 15 H 3.485274 4.168240 3.729845 1.073543 0.000000 16 H 2.762458 3.644773 2.496959 1.074088 1.824676 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): 5.0281237 2.6698188 1.9731624 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 221.7996939245 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.02D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "D:\Transition states\Tut part 2\100stepIRC.chk" B after Tr= 0.000000 -0.000088 0.000000 Rot= 1.000000 0.000000 0.000161 0.000000 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723225. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690402164 A.U. after 10 cycles NFock= 10 Conv=0.20D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699248. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.68D-02 4.54D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.17D-03 7.31D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.45D-06 5.43D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.85D-08 3.23D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.33D-10 2.61D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.71D-12 1.29D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.93D-15 8.44D-09. 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 0.000216672 0.000275876 -0.000094712 2 1 -0.000054508 0.000051359 -0.000060470 3 6 -0.000031361 0.000232066 -0.000093597 4 1 -0.000011872 0.000025475 -0.000025105 5 1 -0.000009795 0.000031317 0.000007394 6 6 0.001058900 -0.000484315 -0.000128224 7 1 0.000101742 -0.000056247 -0.000007912 8 1 0.000173699 -0.000075734 0.000057028 9 6 -0.000216577 0.000276021 0.000094701 10 1 0.000054544 0.000051368 0.000060500 11 6 0.000031427 0.000232091 0.000093615 12 1 0.000011876 0.000025478 0.000025109 13 1 0.000009802 0.000031320 -0.000007396 14 6 -0.001059048 -0.000484139 0.000128223 15 1 -0.000101759 -0.000056223 0.000007910 16 1 -0.000173743 -0.000075715 -0.000057063 ------------------------------------------------------------------- Cartesian Forces: Max 0.001059048 RMS 0.000260813 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 = 0.000000174 at pt 73 Maximum DWI gradient std dev = 0.060087776 at pt 193 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 = 0.31823 NET REACTION COORDINATE UP TO THIS POINT = 9.51902 # 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 1.534653 0.001277 0.306622 2 1 0 1.859707 -0.145779 1.322825 3 6 0 0.726101 -1.126678 -0.282636 4 1 0 1.195648 -2.075526 -0.042305 5 1 0 0.689268 -1.041404 -1.362934 6 6 0 1.817639 1.127863 -0.311417 7 1 0 2.373515 1.912127 0.166454 8 1 0 1.500026 1.315343 -1.320320 9 6 0 -1.534657 0.001602 -0.306621 10 1 0 -1.859751 -0.145382 -1.322821 11 6 0 -0.726342 -1.126527 0.282629 12 1 0 -1.196089 -2.075275 0.042291 13 1 0 -0.689491 -1.041269 1.362928 14 6 0 -1.817394 1.128248 0.311423 15 1 0 -2.373105 1.912633 -0.166442 16 1 0 -1.499732 1.315658 1.320323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077011 0.000000 3 C 1.507734 2.196527 0.000000 4 H 2.133023 2.455296 1.085609 0.000000 5 H 2.142260 3.063556 1.084285 1.752110 0.000000 6 C 1.315770 2.072361 2.505042 3.274293 2.661697 7 H 2.091575 2.415816 3.485683 4.163211 3.728145 8 H 2.091628 3.041457 2.763912 3.636476 2.492669 9 C 3.129973 3.768093 2.526780 3.440769 2.673855 10 H 3.768100 4.564407 2.954921 3.834141 2.702214 11 C 2.526780 2.954916 1.558562 2.168001 2.172343 12 H 3.440769 3.834137 2.168001 2.393232 2.568680 13 H 2.673855 2.702207 2.172343 2.568680 3.054718 14 C 3.536426 4.020840 3.450647 4.412224 3.714057 15 H 4.375803 4.936768 4.342348 5.353207 4.419961 16 H 3.458711 3.663555 3.672712 4.541141 4.188954 6 7 8 9 10 6 C 0.000000 7 H 1.073513 0.000000 8 H 1.074202 1.824728 0.000000 9 C 3.536435 4.375810 3.458728 0.000000 10 H 4.020856 4.936783 3.663580 1.077011 0.000000 11 C 3.450653 4.342353 3.672722 1.507734 2.196527 12 H 4.412228 5.353210 4.541148 2.133023 2.455294 13 H 3.714063 4.419967 4.188964 2.142260 3.063555 14 C 3.688007 4.266052 3.701738 1.315770 2.072361 15 H 4.266054 4.758279 4.085257 2.091575 2.415816 16 H 3.701728 4.085246 3.996441 2.091628 3.041457 11 12 13 14 15 11 C 0.000000 12 H 1.085609 0.000000 13 H 1.084285 1.752110 0.000000 14 C 2.505042 3.274296 2.661698 0.000000 15 H 3.485683 4.163214 3.728146 1.073513 0.000000 16 H 2.763912 3.636481 2.492672 1.074202 1.824728 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): 5.0655966 2.6252408 1.9566723 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 221.4844605917 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.01D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "D:\Transition states\Tut part 2\100stepIRC.chk" B after Tr= 0.000000 -0.000129 0.000000 Rot= 1.000000 0.000000 0.000194 0.000000 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723168. 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) = -231.690569551 A.U. after 10 cycles NFock= 10 Conv=0.21D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699174. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.64D-02 4.54D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-03 6.93D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.89D-06 5.04D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.85D-08 3.19D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.31D-10 2.60D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.69D-12 1.28D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.84D-15 8.36D-09. 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 0.000166561 0.000335648 -0.000083696 2 1 -0.000061591 0.000070543 -0.000087799 3 6 -0.000011262 0.000179110 -0.000032311 4 1 -0.000005334 0.000016475 -0.000008038 5 1 -0.000002328 0.000018079 0.000003751 6 6 0.000838972 -0.000488091 -0.000144269 7 1 0.000082763 -0.000040495 -0.000010218 8 1 0.000157323 -0.000091427 0.000086389 9 6 -0.000166469 0.000335769 0.000083692 10 1 0.000061626 0.000070548 0.000087833 11 6 0.000011312 0.000179131 0.000032323 12 1 0.000005337 0.000016477 0.000008041 13 1 0.000002332 0.000018083 -0.000003752 14 6 -0.000839103 -0.000487962 0.000144265 15 1 -0.000082775 -0.000040476 0.000010217 16 1 -0.000157367 -0.000091411 -0.000086427 ------------------------------------------------------------------- Cartesian Forces: Max 0.000839103 RMS 0.000224539 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 = 0.000000193 at pt 91 Maximum DWI gradient std dev = 0.088112009 at pt 192 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31816 NET REACTION COORDINATE UP TO THIS POINT = 9.83718 # 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 1.536487 0.004378 0.307205 2 1 0 1.843471 -0.135509 1.330108 3 6 0 0.725864 -1.121740 -0.282614 4 1 0 1.194801 -2.071180 -0.042997 5 1 0 0.689556 -1.035686 -1.362913 6 6 0 1.844137 1.120174 -0.318537 7 1 0 2.402280 1.902518 0.159776 8 1 0 1.545691 1.300400 -1.334715 9 6 0 -1.536488 0.004704 -0.307204 10 1 0 -1.843509 -0.135114 -1.330105 11 6 0 -0.726104 -1.121589 0.282607 12 1 0 -1.195241 -2.070927 0.042984 13 1 0 -0.689777 -1.035549 1.362907 14 6 0 -1.843895 1.120565 0.318543 15 1 0 -2.401872 1.903031 -0.159765 16 1 0 -1.545404 1.300724 1.334720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077097 0.000000 3 C 1.507692 2.196035 0.000000 4 H 2.132447 2.460286 1.085704 0.000000 5 H 2.142036 3.064996 1.084329 1.752056 0.000000 6 C 1.315751 2.072383 2.505594 3.268378 2.659231 7 H 2.091476 2.415678 3.486003 4.158052 3.726265 8 H 2.091807 3.041675 2.765103 3.627562 2.488183 9 C 3.133795 3.758268 2.527394 3.440790 2.674361 10 H 3.758273 4.546488 2.944885 3.825745 2.688591 11 C 2.527394 2.944881 1.558103 2.167398 2.172374 12 H 3.440791 3.825742 2.167398 2.391587 2.569188 13 H 2.674361 2.688586 2.172374 2.569188 3.054939 14 C 3.559913 4.024631 3.463088 4.421720 3.727610 15 H 4.397001 4.939464 4.352823 5.361347 4.431766 16 H 3.497763 3.680660 3.693610 4.558131 4.210828 6 7 8 9 10 6 C 0.000000 7 H 1.073485 0.000000 8 H 1.074323 1.824773 0.000000 9 C 3.559919 4.397006 3.497776 0.000000 10 H 4.024643 4.939475 3.680679 1.077097 0.000000 11 C 3.463092 4.352826 3.693617 1.507692 2.196035 12 H 4.421724 5.361349 4.558136 2.132447 2.460284 13 H 3.727615 4.431770 4.210836 2.142036 3.064995 14 C 3.742652 4.320493 3.775565 1.315751 2.072383 15 H 4.320494 4.814767 4.162563 2.091476 2.415678 16 H 3.775558 4.162554 4.084207 2.091808 3.041676 11 12 13 14 15 11 C 0.000000 12 H 1.085704 0.000000 13 H 1.084329 1.752056 0.000000 14 C 2.505594 3.268380 2.659232 0.000000 15 H 3.486003 4.158054 3.726265 1.073485 0.000000 16 H 2.765102 3.627565 2.488185 1.074323 1.824773 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): 5.1030512 2.5834286 1.9412724 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 221.1916395640 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.00D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "D:\Transition states\Tut part 2\100stepIRC.chk" B after Tr= 0.000000 -0.000172 0.000000 Rot= 1.000000 0.000000 0.000227 0.000000 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723052. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690711138 A.U. after 10 cycles NFock= 10 Conv=0.23D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699022. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.60D-02 4.55D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.02D-03 6.51D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.31D-06 4.63D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.85D-08 3.17D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.31D-10 2.59D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.67D-12 1.28D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.76D-15 8.21D-09. 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 0.000133842 0.000385743 -0.000076664 2 1 -0.000069476 0.000087838 -0.000125018 3 6 0.000002528 0.000134410 0.000010681 4 1 -0.000001680 0.000011090 0.000003659 5 1 0.000003095 0.000008213 0.000003726 6 6 0.000660557 -0.000493601 -0.000152701 7 1 0.000067899 -0.000027349 -0.000012883 8 1 0.000146446 -0.000106469 0.000126064 9 6 -0.000133750 0.000385843 0.000076665 10 1 0.000069511 0.000087839 0.000125052 11 6 -0.000002490 0.000134427 -0.000010674 12 1 0.000001682 0.000011091 -0.000003657 13 1 -0.000003093 0.000008217 -0.000003726 14 6 -0.000660675 -0.000493505 0.000152695 15 1 -0.000067907 -0.000027333 0.000012883 16 1 -0.000146488 -0.000106453 -0.000126102 ------------------------------------------------------------------- Cartesian Forces: Max 0.000660675 RMS 0.000201737 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 = 0.000000212 at pt 115 Maximum DWI gradient std dev = 0.128316020 at pt 285 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 = 0.31815 NET REACTION COORDINATE UP TO THIS POINT = 10.15533 # 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 1.537028 0.008637 0.308075 2 1 0 1.824261 -0.121246 1.338098 3 6 0 0.726087 -1.117410 -0.281355 4 1 0 1.194609 -2.066695 -0.039841 5 1 0 0.692012 -1.032697 -1.361890 6 6 0 1.869625 1.112013 -0.326831 7 1 0 2.428642 1.893929 0.151110 8 1 0 1.591969 1.282092 -1.350747 9 6 0 -1.537028 0.008965 -0.308074 10 1 0 -1.824293 -0.120853 -1.338097 11 6 0 -0.726326 -1.117258 0.281349 12 1 0 -1.195049 -2.066442 0.039829 13 1 0 -0.692232 -1.032559 1.361884 14 6 0 -1.869386 1.112410 0.326837 15 1 0 -2.428237 1.894448 -0.151099 16 1 0 -1.591688 1.282426 1.350752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077181 0.000000 3 C 1.507659 2.195668 0.000000 4 H 2.131971 2.465756 1.085810 0.000000 5 H 2.141778 3.066376 1.084386 1.752019 0.000000 6 C 1.315737 2.072432 2.506008 3.262238 2.656671 7 H 2.091396 2.415605 3.486242 4.152812 3.724271 8 H 2.091983 3.041908 2.766037 3.618113 2.483605 9 C 3.135198 3.745010 2.528068 3.441244 2.676604 10 H 3.745014 4.524816 2.935007 3.819102 2.676530 11 C 2.528068 2.935005 1.557607 2.166699 2.172341 12 H 3.441244 3.819100 2.166700 2.390986 2.567965 13 H 2.676603 2.676527 2.172341 2.567965 3.055336 14 C 3.580827 4.023379 3.475410 4.430488 3.743533 15 H 4.414799 4.936037 4.363257 5.369176 4.446363 16 H 3.535333 3.693124 3.714171 4.573163 4.234797 6 7 8 9 10 6 C 0.000000 7 H 1.073462 0.000000 8 H 1.074441 1.824812 0.000000 9 C 3.580831 4.414803 3.535342 0.000000 10 H 4.023387 4.936045 3.693137 1.077181 0.000000 11 C 3.475413 4.363260 3.714176 1.507659 2.195668 12 H 4.430491 5.369178 4.573167 2.131972 2.465754 13 H 3.743536 4.446365 4.234802 2.141778 3.066376 14 C 3.795719 4.372036 3.850201 1.315737 2.072432 15 H 4.372036 4.866272 4.239833 2.091396 2.415605 16 H 3.850197 4.239827 4.175376 2.091984 3.041908 11 12 13 14 15 11 C 0.000000 12 H 1.085810 0.000000 13 H 1.084386 1.752019 0.000000 14 C 2.506007 3.262239 2.656671 0.000000 15 H 3.486242 4.152813 3.724271 1.073462 0.000000 16 H 2.766037 3.618116 2.483606 1.074441 1.824812 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): 5.1401506 2.5447274 1.9270853 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 220.9245535655 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.92D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "D:\Transition states\Tut part 2\100stepIRC.chk" B after Tr= 0.000000 -0.000210 0.000000 Rot= 1.000000 0.000000 0.000255 0.000000 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723052. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690834106 A.U. after 10 cycles NFock= 10 Conv=0.25D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699022. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.55D-02 4.56D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 9.45D-04 6.07D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.34D-06 4.20D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.87D-08 3.15D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.31D-10 2.58D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.66D-12 1.27D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.68D-15 7.99D-09. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000115825 0.000421566 -0.000072460 2 1 -0.000076422 0.000101292 -0.000167035 3 6 0.000011635 0.000098120 0.000038007 4 1 -0.000001266 0.000010211 0.000010433 5 1 0.000007076 0.000001525 0.000008017 6 6 0.000522140 -0.000496225 -0.000155067 7 1 0.000056009 -0.000017923 -0.000016560 8 1 0.000138860 -0.000118664 0.000170447 9 6 -0.000115732 0.000421646 0.000072463 10 1 0.000076456 0.000101288 0.000167066 11 6 -0.000011608 0.000098133 -0.000038003 12 1 0.000001268 0.000010211 -0.000010432 13 1 -0.000007076 0.000001528 -0.000008016 14 6 -0.000522251 -0.000496152 0.000155061 15 1 -0.000056015 -0.000017910 0.000016560 16 1 -0.000138899 -0.000118647 -0.000170482 ------------------------------------------------------------------- Cartesian Forces: Max 0.000522251 RMS 0.000189412 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 = 0.000000294 at pt 15 Maximum DWI gradient std dev = 0.176133679 at pt 281 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 = 0.31822 NET REACTION COORDINATE UP TO THIS POINT = 10.47356 # 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 1.536424 0.013894 0.309077 2 1 0 1.802595 -0.103540 1.346304 3 6 0 0.726678 -1.113642 -0.279089 4 1 0 1.194983 -2.062108 -0.033458 5 1 0 0.696221 -1.032107 -1.360041 6 6 0 1.894023 1.103483 -0.335941 7 1 0 2.452709 1.886277 0.140908 8 1 0 1.638400 1.260926 -1.367698 9 6 0 -1.536423 0.014222 -0.309076 10 1 0 -1.802621 -0.103151 -1.346303 11 6 0 -0.726916 -1.113490 0.279083 12 1 0 -1.195422 -2.061855 0.033447 13 1 0 -0.696441 -1.031967 1.360035 14 6 0 -1.893786 1.103885 0.335947 15 1 0 -2.452306 1.886800 -0.140898 16 1 0 -1.638126 1.261269 1.367704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077255 0.000000 3 C 1.507636 2.195406 0.000000 4 H 2.131596 2.471624 1.085924 0.000000 5 H 2.141498 3.067671 1.084450 1.751996 0.000000 6 C 1.315724 2.072490 2.506306 3.255937 2.654102 7 H 2.091333 2.415574 3.486415 4.147532 3.722239 8 H 2.092143 3.042127 2.766746 3.608237 2.479065 9 C 3.134407 3.728698 2.528756 3.442047 2.680304 10 H 3.728701 4.499747 2.925303 3.814014 2.665963 11 C 2.528756 2.925301 1.557078 2.165930 2.172250 12 H 3.442047 3.814013 2.165930 2.391340 2.565248 13 H 2.680303 2.665960 2.172250 2.565248 3.055867 14 C 3.599326 4.017702 3.487482 4.438521 3.761246 15 H 4.429472 4.927210 4.373521 5.376628 4.463132 16 H 3.571332 3.701584 3.734225 4.586350 4.260205 6 7 8 9 10 6 C 0.000000 7 H 1.073443 0.000000 8 H 1.074548 1.824844 0.000000 9 C 3.599329 4.429475 3.571337 0.000000 10 H 4.017708 4.927216 3.701593 1.077255 0.000000 11 C 3.487484 4.373523 3.734228 1.507636 2.195406 12 H 4.438522 5.376630 4.586352 2.131596 2.471624 13 H 3.761248 4.463133 4.260208 2.141498 3.067671 14 C 3.846938 4.420655 3.924718 1.315724 2.072490 15 H 4.420656 4.913103 4.316321 2.091333 2.415574 16 H 3.924714 4.316317 4.268261 2.092143 3.042127 11 12 13 14 15 11 C 0.000000 12 H 1.085924 0.000000 13 H 1.084450 1.751995 0.000000 14 C 2.506306 3.255938 2.654102 0.000000 15 H 3.486415 4.147533 3.722239 1.073443 0.000000 16 H 2.766746 3.608239 2.479065 1.074548 1.824844 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): 5.1769579 2.5090554 1.9140426 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 220.6831005589 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.81D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "D:\Transition states\Tut part 2\100stepIRC.chk" B after Tr= 0.000000 -0.000242 0.000000 Rot= 1.000000 0.000000 0.000276 0.000000 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722962. 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) = -231.690943850 A.U. after 10 cycles NFock= 10 Conv=0.26D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698896. 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 4.57D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 8.68D-04 5.61D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.37D-06 4.04D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.89D-08 3.13D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.31D-10 2.57D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.65D-12 1.27D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.62D-15 8.16D-09. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000108002 0.000442320 -0.000070496 2 1 -0.000080718 0.000109709 -0.000207217 3 6 0.000017500 0.000070126 0.000053444 4 1 -0.000003178 0.000012824 0.000013446 5 1 0.000009950 -0.000002563 0.000015105 6 6 0.000418694 -0.000493868 -0.000152638 7 1 0.000046421 -0.000012217 -0.000020874 8 1 0.000132131 -0.000126410 0.000212529 9 6 -0.000107908 0.000442383 0.000070500 10 1 0.000080750 0.000109700 0.000207243 11 6 -0.000017481 0.000070137 -0.000053442 12 1 0.000003181 0.000012823 -0.000013445 13 1 -0.000009951 -0.000002559 -0.000015104 14 6 -0.000418800 -0.000493807 0.000152633 15 1 -0.000046424 -0.000012206 0.000020874 16 1 -0.000132168 -0.000126391 -0.000212558 ------------------------------------------------------------------- Cartesian Forces: Max 0.000493868 RMS 0.000183308 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 = 0.000000359 at pt 19 Maximum DWI gradient std dev = 0.224605100 at pt 138 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 = 0.31832 NET REACTION COORDINATE UP TO THIS POINT = 10.79188 # 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 1.534912 0.019944 0.310053 2 1 0 1.779091 -0.083090 1.354257 3 6 0 0.727529 -1.110321 -0.276089 4 1 0 1.195775 -2.057419 -0.024632 5 1 0 0.701696 -1.033409 -1.357567 6 6 0 1.917439 1.094657 -0.345514 7 1 0 2.474861 1.879355 0.129645 8 1 0 1.684717 1.237481 -1.384885 9 6 0 -1.534908 0.020272 -0.310052 10 1 0 -1.779112 -0.082705 -1.354257 11 6 0 -0.727765 -1.110168 0.276083 12 1 0 -1.196213 -2.057166 0.024620 13 1 0 -0.701917 -1.033267 1.357561 14 6 0 -1.917205 1.095064 0.345519 15 1 0 -2.474460 1.879883 -0.129635 16 1 0 -1.684450 1.237833 1.384891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077313 0.000000 3 C 1.507624 2.195226 0.000000 4 H 2.131307 2.477816 1.086040 0.000000 5 H 2.141204 3.068856 1.084517 1.751979 0.000000 6 C 1.315713 2.072546 2.506518 3.249515 2.651593 7 H 2.091282 2.415566 3.486538 4.142228 3.720229 8 H 2.092283 3.042320 2.767274 3.598016 2.474675 9 C 3.131825 3.709879 2.529430 3.443095 2.685131 10 H 3.709881 4.471785 2.915765 3.810165 2.656738 11 C 2.529430 2.915764 1.556526 2.165115 2.172111 12 H 3.443095 3.810164 2.165115 2.392496 2.561363 13 H 2.685131 2.656737 2.172110 2.561363 3.056477 14 C 3.615833 4.008516 3.499247 4.445875 3.780151 15 H 4.441594 4.914051 4.383548 5.383679 4.481412 16 H 3.605942 3.707006 3.753708 4.597950 4.286410 6 7 8 9 10 6 C 0.000000 7 H 1.073427 0.000000 8 H 1.074640 1.824865 0.000000 9 C 3.615835 4.441596 3.605946 0.000000 10 H 4.008520 4.914054 3.707012 1.077313 0.000000 11 C 3.499249 4.383549 3.753710 1.507624 2.195226 12 H 4.445876 5.383680 4.597951 2.131307 2.477815 13 H 3.780152 4.481413 4.286412 2.141204 3.068856 14 C 3.896412 4.466761 3.998553 1.315713 2.072546 15 H 4.466762 4.956107 4.391706 2.091282 2.415566 16 H 3.998550 4.391703 4.361530 2.092283 3.042320 11 12 13 14 15 11 C 0.000000 12 H 1.086040 0.000000 13 H 1.084517 1.751979 0.000000 14 C 2.506518 3.249516 2.651593 0.000000 15 H 3.486538 4.142229 3.720229 1.073427 0.000000 16 H 2.767274 3.598017 2.474675 1.074640 1.824865 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): 5.2138760 2.4760020 1.9019364 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 220.4643595424 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.70D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "D:\Transition states\Tut part 2\100stepIRC.chk" B after Tr= 0.000000 -0.000266 0.000000 Rot= 1.000000 0.000000 0.000289 0.000000 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722904. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691043970 A.U. after 10 cycles NFock= 10 Conv=0.25D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698824. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.46D-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= 7.94D-04 5.15D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.41D-06 4.01D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.91D-08 3.09D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.33D-10 2.57D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.64D-12 1.34D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.57D-15 8.27D-09. 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 0.000106386 0.000451040 -0.000070611 2 1 -0.000081584 0.000113247 -0.000241260 3 6 0.000021094 0.000049672 0.000060857 4 1 -0.000006020 0.000016991 0.000014079 5 1 0.000011861 -0.000004789 0.000022684 6 6 0.000342493 -0.000487401 -0.000146335 7 1 0.000038856 -0.000009304 -0.000024990 8 1 0.000124682 -0.000129521 0.000247928 9 6 -0.000106292 0.000451091 0.000070616 10 1 0.000081614 0.000113235 0.000241281 11 6 -0.000021080 0.000049681 -0.000060856 12 1 0.000006023 0.000016990 -0.000014079 13 1 -0.000011862 -0.000004786 -0.000022684 14 6 -0.000342595 -0.000487349 0.000146330 15 1 -0.000038859 -0.000009295 0.000024990 16 1 -0.000124716 -0.000129501 -0.000247951 ------------------------------------------------------------------- Cartesian Forces: Max 0.000487401 RMS 0.000179996 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 = 0.000000411 at pt 23 Maximum DWI gradient std dev = 0.266883889 at pt 273 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 = 0.31840 NET REACTION COORDINATE UP TO THIS POINT = 11.11027 # 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 1.532732 0.026603 0.310873 2 1 0 1.754302 -0.060530 1.361591 3 6 0 0.728542 -1.107310 -0.272599 4 1 0 1.196846 -2.052610 -0.014083 5 1 0 0.708008 -1.036097 -1.354645 6 6 0 1.940074 1.085571 -0.355267 7 1 0 2.495568 1.872929 0.117710 8 1 0 1.730820 1.212253 -1.401774 9 6 0 -1.532727 0.026931 -0.310873 10 1 0 -1.754317 -0.060150 -1.361591 11 6 0 -0.728778 -1.107157 0.272593 12 1 0 -1.197283 -2.052355 0.014072 13 1 0 -0.708229 -1.035954 1.354640 14 6 0 -1.939842 1.085982 0.355273 15 1 0 -2.495169 1.873462 -0.117700 16 1 0 -1.730559 1.212615 1.401780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077355 0.000000 3 C 1.507621 2.195111 0.000000 4 H 2.131089 2.484274 1.086154 0.000000 5 H 2.140901 3.069919 1.084582 1.751961 0.000000 6 C 1.315707 2.072598 2.506666 3.242988 2.649192 7 H 2.091240 2.415571 3.486625 4.136896 3.718284 8 H 2.092407 3.042485 2.767665 3.587498 2.470515 9 C 3.127877 3.689085 2.530080 3.444291 2.690796 10 H 3.689086 4.441411 2.906378 3.807234 2.648691 11 C 2.530080 2.906378 1.555962 2.164276 2.171937 12 H 3.444291 3.807234 2.164276 2.394294 2.556619 13 H 2.690796 2.648690 2.171937 2.556619 3.057115 14 C 3.630845 3.996732 3.510702 4.452639 3.799757 15 H 4.451803 4.897615 4.393325 5.390338 4.500657 16 H 3.639475 3.710360 3.772635 4.608260 4.312911 6 7 8 9 10 6 C 0.000000 7 H 1.073413 0.000000 8 H 1.074715 1.824874 0.000000 9 C 3.630846 4.451804 3.639477 0.000000 10 H 3.996735 4.897617 3.710364 1.077355 0.000000 11 C 3.510703 4.393326 3.772637 1.507621 2.195111 12 H 4.452640 5.390338 4.608261 2.131089 2.484274 13 H 3.799758 4.500657 4.312912 2.140901 3.069919 14 C 3.944442 4.510941 4.071476 1.315707 2.072598 15 H 4.510941 4.996286 4.465985 2.091240 2.415571 16 H 4.071475 4.465984 4.454331 2.092407 3.042485 11 12 13 14 15 11 C 0.000000 12 H 1.086154 0.000000 13 H 1.084582 1.751961 0.000000 14 C 2.506666 3.242989 2.649192 0.000000 15 H 3.486625 4.136896 3.718284 1.073413 0.000000 16 H 2.767665 3.587499 2.470515 1.074715 1.824874 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): 5.2514526 2.4450434 1.8905162 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 220.2642413422 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.58D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "D:\Transition states\Tut part 2\100stepIRC.chk" B after Tr= 0.000000 -0.000284 0.000000 Rot= 1.000000 0.000000 0.000297 0.000000 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722874. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691136662 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698782. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.42D-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= 7.31D-04 5.12D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.45D-06 3.97D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.95D-08 3.07D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.35D-10 2.57D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.63D-12 1.42D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.52D-15 8.35D-09. 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 0.000108431 0.000451863 -0.000072590 2 1 -0.000079217 0.000112895 -0.000268183 3 6 0.000023054 0.000035315 0.000063279 4 1 -0.000008788 0.000021201 0.000013413 5 1 0.000012935 -0.000005806 0.000029216 6 6 0.000285248 -0.000478643 -0.000136920 7 1 0.000033055 -0.000008082 -0.000028320 8 1 0.000115950 -0.000128799 0.000275773 9 6 -0.000108337 0.000451905 0.000072594 10 1 0.000079245 0.000112881 0.000268198 11 6 -0.000023045 0.000035323 -0.000063279 12 1 0.000008792 0.000021198 -0.000013413 13 1 -0.000012936 -0.000005803 -0.000029216 14 6 -0.000285349 -0.000478597 0.000136916 15 1 -0.000033057 -0.000008074 0.000028321 16 1 -0.000115982 -0.000128778 -0.000275790 ------------------------------------------------------------------- Cartesian Forces: Max 0.000478643 RMS 0.000177597 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 = 0.000000455 at pt 23 Maximum DWI gradient std dev = 0.303174557 at pt 269 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 = 0.31844 NET REACTION COORDINATE UP TO THIS POINT = 11.42871 # 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 1.530089 0.033728 0.311446 2 1 0 1.728653 -0.036353 1.368052 3 6 0 0.729647 -1.104494 -0.268806 4 1 0 1.198082 -2.047654 -0.002375 5 1 0 0.714829 -1.039762 -1.351414 6 6 0 1.962131 1.076241 -0.365006 7 1 0 2.515257 1.866793 0.105381 8 1 0 1.776696 1.185611 -1.418000 9 6 0 -1.530082 0.034055 -0.311446 10 1 0 -1.728662 -0.035978 -1.368052 11 6 0 -0.729882 -1.104340 0.268800 12 1 0 -1.198518 -2.047399 0.002364 13 1 0 -0.715051 -1.039617 1.351408 14 6 0 -1.961902 1.076657 0.365012 15 1 0 -2.514859 1.867329 -0.105371 16 1 0 -1.776442 1.185982 1.418007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077383 0.000000 3 C 1.507630 2.195049 0.000000 4 H 2.130930 2.490965 1.086263 0.000000 5 H 2.140591 3.070857 1.084642 1.751938 0.000000 6 C 1.315706 2.072648 2.506766 3.236355 2.646928 7 H 2.091207 2.415585 3.486684 4.131520 3.716430 8 H 2.092519 3.042629 2.767948 3.576701 2.466633 9 C 3.122921 3.666745 2.530708 3.445564 2.697080 10 H 3.666746 4.409001 2.897128 3.804963 2.641686 11 C 2.530708 2.897127 1.555393 2.163428 2.171740 12 H 3.445564 3.804962 2.163428 2.396604 2.551263 13 H 2.697080 2.641686 2.171740 2.551263 3.057745 14 C 3.644800 3.983098 3.521871 4.458900 3.819716 15 H 4.460654 4.878768 4.402870 5.396631 4.520474 16 H 3.672235 3.712451 3.791055 4.617540 4.339362 6 7 8 9 10 6 C 0.000000 7 H 1.073399 0.000000 8 H 1.074777 1.824876 0.000000 9 C 3.644801 4.460654 3.672237 0.000000 10 H 3.983100 4.878769 3.712453 1.077383 0.000000 11 C 3.521872 4.402870 3.791056 1.507630 2.195050 12 H 4.458900 5.396632 4.617541 2.130930 2.490965 13 H 3.819717 4.520475 4.339362 2.140591 3.070857 14 C 3.991361 4.553754 4.143443 1.315706 2.072648 15 H 4.553754 5.034529 4.539293 2.091207 2.415585 16 H 4.143442 4.539292 4.546177 2.092519 3.042629 11 12 13 14 15 11 C 0.000000 12 H 1.086263 0.000000 13 H 1.084642 1.751938 0.000000 14 C 2.506766 3.236355 2.646928 0.000000 15 H 3.486684 4.131520 3.716430 1.073399 0.000000 16 H 2.767948 3.576702 2.466633 1.074777 1.824876 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): 5.2902204 2.4157036 1.8795578 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 220.0788388561 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.47D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "D:\Transition states\Tut part 2\100stepIRC.chk" B after Tr= 0.000000 -0.000298 0.000000 Rot= 1.000000 0.000000 0.000301 0.000000 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722874. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691223127 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698782. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.42D-02 4.59D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.32D-04 5.35D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.50D-06 4.09D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.98D-08 3.07D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.37D-10 2.57D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.63D-12 1.48D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.47D-15 8.39D-09. InvSVY: IOpt=1 It= 1 EMax= 2.50D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000112788 0.000447905 -0.000076010 2 1 -0.000074251 0.000109719 -0.000288937 3 6 0.000023833 0.000025360 0.000062649 4 1 -0.000011064 0.000024750 0.000012076 5 1 0.000013332 -0.000006066 0.000034206 6 6 0.000239778 -0.000468742 -0.000125006 7 1 0.000028628 -0.000007739 -0.000030687 8 1 0.000105919 -0.000125237 0.000297176 9 6 -0.000112694 0.000447941 0.000076014 10 1 0.000074276 0.000109705 0.000288948 11 6 -0.000023827 0.000025367 -0.000062649 12 1 0.000011069 0.000024748 -0.000012076 13 1 -0.000013333 -0.000006063 -0.000034205 14 6 -0.000239877 -0.000468701 0.000125002 15 1 -0.000028630 -0.000007733 0.000030687 16 1 -0.000105949 -0.000125216 -0.000297188 ------------------------------------------------------------------- Cartesian Forces: Max 0.000468742 RMS 0.000175291 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 = 0.000000490 at pt 23 Maximum DWI gradient std dev = 0.334295517 at pt 267 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 = 0.31846 NET REACTION COORDINATE UP TO THIS POINT = 11.74718 # 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 1.527132 0.041217 0.311709 2 1 0 1.702455 -0.010909 1.373470 3 6 0 0.730794 -1.101780 -0.264841 4 1 0 1.199405 -2.042531 0.010092 5 1 0 0.721932 -1.044100 -1.347969 6 6 0 1.983776 1.066671 -0.374602 7 1 0 2.534258 1.860788 0.092843 8 1 0 1.822359 1.157811 -1.433324 9 6 0 -1.527124 0.041544 -0.311709 10 1 0 -1.702458 -0.010539 -1.373470 11 6 0 -0.731029 -1.101626 0.264835 12 1 0 -1.199840 -2.042275 -0.010103 13 1 0 -0.722154 -1.043954 1.347963 14 6 0 -1.983548 1.067092 0.374608 15 1 0 -2.533861 1.861329 -0.092833 16 1 0 -1.822112 1.158192 1.433330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077400 0.000000 3 C 1.507650 2.195037 0.000000 4 H 2.130817 2.497868 1.086368 0.000000 5 H 2.140279 3.071667 1.084698 1.751906 0.000000 6 C 1.315714 2.072697 2.506829 3.229607 2.644816 7 H 2.091182 2.415606 3.486722 4.126085 3.714679 8 H 2.092626 3.042758 2.768144 3.565629 2.463055 9 C 3.117231 3.643179 2.531320 3.446865 2.703832 10 H 3.643180 4.374826 2.888006 3.803162 2.635633 11 C 2.531320 2.888006 1.554826 2.162584 2.171530 12 H 3.446865 3.803162 2.162584 2.399330 2.545475 13 H 2.703832 2.635633 2.171529 2.545475 3.058338 14 C 3.658040 3.968177 3.532783 4.464730 3.839795 15 H 4.468571 4.858156 4.412207 5.402590 4.540602 16 H 3.704470 3.713886 3.809014 4.625991 4.365532 6 7 8 9 10 6 C 0.000000 7 H 1.073385 0.000000 8 H 1.074827 1.824873 0.000000 9 C 3.658040 4.468571 3.704471 0.000000 10 H 3.968178 4.858157 3.713887 1.077400 0.000000 11 C 3.532783 4.412207 3.809014 1.507650 2.195037 12 H 4.464730 5.402590 4.625991 2.130817 2.497868 13 H 3.839795 4.540603 4.365533 2.140279 3.071667 14 C 4.037447 4.595641 4.214472 1.315714 2.072697 15 H 4.595641 5.071519 4.611779 2.091182 2.415606 16 H 4.214472 4.611778 4.636795 2.092626 3.042758 11 12 13 14 15 11 C 0.000000 12 H 1.086368 0.000000 13 H 1.084698 1.751906 0.000000 14 C 2.506829 3.229607 2.644816 0.000000 15 H 3.486722 4.126085 3.714679 1.073385 0.000000 16 H 2.768144 3.565629 2.463055 1.074827 1.824873 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): 5.3306274 2.3876131 1.8688874 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 219.9049979439 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.36D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "D:\Transition states\Tut part 2\100stepIRC.chk" B after Tr= 0.000000 -0.000309 0.000000 Rot= 1.000000 0.000000 0.000302 0.000000 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722874. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691303869 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698782. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.45D-02 4.59D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.71D-04 5.57D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.55D-06 4.27D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.01D-08 3.06D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.39D-10 2.56D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.63D-12 1.58D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.42D-15 8.51D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000118830 0.000440807 -0.000080343 2 1 -0.000067304 0.000104488 -0.000304947 3 6 0.000023744 0.000018294 0.000060011 4 1 -0.000012793 0.000027478 0.000010359 5 1 0.000013203 -0.000005838 0.000037746 6 6 0.000200546 -0.000457888 -0.000110960 7 1 0.000025137 -0.000007798 -0.000032143 8 1 0.000094704 -0.000119586 0.000313709 9 6 -0.000118738 0.000440840 0.000080347 10 1 0.000067327 0.000104474 0.000304954 11 6 -0.000023739 0.000018300 -0.000060011 12 1 0.000012799 0.000027475 -0.000010358 13 1 -0.000013204 -0.000005835 -0.000037746 14 6 -0.000200643 -0.000457852 0.000110957 15 1 -0.000025138 -0.000007793 0.000032143 16 1 -0.000094731 -0.000119566 -0.000313718 ------------------------------------------------------------------- Cartesian Forces: Max 0.000457888 RMS 0.000172735 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 = 0.000000520 at pt 21 Maximum DWI gradient std dev = 0.362675768 at pt 353 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 = 0.31847 NET REACTION COORDINATE UP TO THIS POINT = 12.06564 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.523977 0.049000 0.311621 2 1 0 1.675936 0.015554 1.377733 3 6 0 0.731951 -1.099103 -0.260796 4 1 0 1.200761 -2.037222 0.023038 5 1 0 0.729157 -1.048898 -1.344379 6 6 0 2.005131 1.056863 -0.383970 7 1 0 2.552815 1.854800 0.080214 8 1 0 1.867819 1.129032 -1.447588 9 6 0 -1.523967 0.049326 -0.311621 10 1 0 -1.675933 0.015918 -1.377733 11 6 0 -0.732185 -1.098948 0.260790 12 1 0 -1.201195 -2.036966 -0.023049 13 1 0 -0.729381 -1.048750 1.344374 14 6 0 -2.004906 1.057288 0.383976 15 1 0 -2.552420 1.855344 -0.080204 16 1 0 -1.867578 1.129422 1.447594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077407 0.000000 3 C 1.507682 2.195073 0.000000 4 H 2.130744 2.504971 1.086468 0.000000 5 H 2.139966 3.072352 1.084750 1.751863 0.000000 6 C 1.315729 2.072750 2.506860 3.222736 2.642863 7 H 2.091164 2.415636 3.486743 4.120576 3.713039 8 H 2.092728 3.042876 2.768259 3.554275 2.459793 9 C 3.111011 3.618623 2.531923 3.448162 2.710951 10 H 3.618624 4.339081 2.879015 3.801699 2.630477 11 C 2.531923 2.879015 1.554266 2.161750 2.171312 12 H 3.448162 3.801699 2.161750 2.402399 2.539380 13 H 2.710951 2.630477 2.171312 2.539380 3.058877 14 C 3.670816 3.952387 3.543463 4.470186 3.859836 15 H 4.475870 4.836259 4.421364 5.408243 4.560867 16 H 3.736361 3.715115 3.826548 4.633757 4.391268 6 7 8 9 10 6 C 0.000000 7 H 1.073373 0.000000 8 H 1.074870 1.824867 0.000000 9 C 3.670816 4.475870 3.736362 0.000000 10 H 3.952387 4.836260 3.715116 1.077407 0.000000 11 C 3.543463 4.421364 3.826548 1.507682 2.195073 12 H 4.470186 5.408243 4.633757 2.130744 2.504971 13 H 3.859836 4.560867 4.391268 2.139966 3.072352 14 C 4.082907 4.636929 4.284597 1.315729 2.072750 15 H 4.636929 5.107755 4.683565 2.091164 2.415636 16 H 4.284597 4.683565 4.726021 2.092728 3.042876 11 12 13 14 15 11 C 0.000000 12 H 1.086468 0.000000 13 H 1.084750 1.751863 0.000000 14 C 2.506860 3.222736 2.642863 0.000000 15 H 3.486743 4.120576 3.713039 1.073373 0.000000 16 H 2.768259 3.554275 2.459793 1.074870 1.824867 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): 5.3730340 2.3605025 1.8583782 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 219.7403229500 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.26D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "D:\Transition states\Tut part 2\100stepIRC.chk" B after Tr= 0.000000 -0.000318 0.000000 Rot= 1.000000 0.000000 0.000301 0.000000 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722874. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691378857 A.U. after 10 cycles NFock= 10 Conv=0.25D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698782. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.48D-02 4.60D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 8.12D-04 5.78D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.59D-06 4.43D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.05D-08 3.04D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.41D-10 2.56D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.63D-12 1.63D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.38D-15 8.55D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000126330 0.000431122 -0.000085067 2 1 -0.000058804 0.000097643 -0.000317369 3 6 0.000022975 0.000012960 0.000055821 4 1 -0.000014049 0.000029426 0.000008359 5 1 0.000012656 -0.000005267 0.000040092 6 6 0.000163497 -0.000445645 -0.000094900 7 1 0.000022188 -0.000007997 -0.000032789 8 1 0.000082364 -0.000112280 0.000326652 9 6 -0.000126240 0.000431153 0.000085070 10 1 0.000058825 0.000097630 0.000317374 11 6 -0.000022972 0.000012966 -0.000055821 12 1 0.000014055 0.000029423 -0.000008359 13 1 -0.000012657 -0.000005263 -0.000040092 14 6 -0.000163591 -0.000445615 0.000094897 15 1 -0.000022190 -0.000007993 0.000032789 16 1 -0.000082389 -0.000112262 -0.000326658 ------------------------------------------------------------------- Cartesian Forces: Max 0.000445645 RMS 0.000169753 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 = 0.000000544 at pt 19 Maximum DWI gradient std dev = 0.391130374 at pt 263 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 = 0.31847 NET REACTION COORDINATE UP TO THIS POINT = 12.38411 # 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 1.520711 0.057023 0.311153 2 1 0 1.649279 0.042845 1.380766 3 6 0 0.733094 -1.096410 -0.256735 4 1 0 1.202114 -2.031715 0.036256 5 1 0 0.736394 -1.053995 -1.340697 6 6 0 2.026288 1.046816 -0.393054 7 1 0 2.571115 1.848741 0.067579 8 1 0 1.913078 1.099406 -1.460687 9 6 0 -1.520699 0.057349 -0.311153 10 1 0 -1.649270 0.043204 -1.380766 11 6 0 -0.733328 -1.096255 0.256729 12 1 0 -1.202547 -2.031458 -0.036267 13 1 0 -0.736618 -1.053845 1.340691 14 6 0 -2.026065 1.047245 0.393059 15 1 0 -2.570721 1.849289 -0.067569 16 1 0 -1.912843 1.099806 1.460693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077406 0.000000 3 C 1.507728 2.195155 0.000000 4 H 2.130703 2.512262 1.086562 0.000000 5 H 2.139654 3.072910 1.084797 1.751808 0.000000 6 C 1.315753 2.072807 2.506861 3.215730 2.641071 7 H 2.091155 2.415678 3.486748 4.114982 3.711511 8 H 2.092829 3.042987 2.768298 3.542630 2.456851 9 C 3.104422 3.593266 2.532529 3.449433 2.718365 10 H 3.593266 4.301917 2.870162 3.800478 2.626184 11 C 2.532529 2.870162 1.553718 2.160932 2.171091 12 H 3.449433 3.800478 2.160932 2.405754 2.533073 13 H 2.718365 2.626184 2.171091 2.533073 3.059347 14 C 3.683323 3.936056 3.553934 4.475314 3.879729 15 H 4.482796 4.813452 4.430364 5.413617 4.581148 16 H 3.768041 3.716487 3.843684 4.640948 4.416458 6 7 8 9 10 6 C 0.000000 7 H 1.073360 0.000000 8 H 1.074906 1.824859 0.000000 9 C 3.683323 4.482796 3.768041 0.000000 10 H 3.936057 4.813452 3.716487 1.077406 0.000000 11 C 3.553935 4.430364 3.843684 1.507728 2.195155 12 H 4.475315 5.413617 4.640948 2.130703 2.512262 13 H 3.879729 4.581148 4.416458 2.139654 3.072910 14 C 4.127898 4.677862 4.353842 1.315753 2.072807 15 H 4.677862 5.143611 4.754740 2.091155 2.415678 16 H 4.353842 4.754740 4.813744 2.092829 3.042987 11 12 13 14 15 11 C 0.000000 12 H 1.086562 0.000000 13 H 1.084797 1.751808 0.000000 14 C 2.506861 3.215730 2.641071 0.000000 15 H 3.486748 4.114982 3.711511 1.073360 0.000000 16 H 2.768298 3.542630 2.456851 1.074906 1.824859 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): 5.4177400 2.3341714 1.8479356 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 219.5829438508 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.17D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "D:\Transition states\Tut part 2\100stepIRC.chk" B after Tr= 0.000000 -0.000325 0.000000 Rot= 1.000000 0.000000 0.000299 0.000000 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722793. 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) = -231.691447624 A.U. after 10 cycles NFock= 10 Conv=0.25D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.50D-02 4.59D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 8.52D-04 5.97D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.64D-06 4.58D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.08D-08 3.05D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.43D-10 2.55D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.63D-12 1.63D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.34D-15 8.45D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-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 0.000135258 0.000418789 -0.000089719 2 1 -0.000048995 0.000089390 -0.000326870 3 6 0.000021624 0.000008549 0.000050204 4 1 -0.000014914 0.000030650 0.000006093 5 1 0.000011752 -0.000004421 0.000041443 6 6 0.000125682 -0.000431294 -0.000076753 7 1 0.000019478 -0.000008183 -0.000032680 8 1 0.000068881 -0.000103515 0.000336774 9 6 -0.000135170 0.000418820 0.000089722 10 1 0.000049014 0.000089379 0.000326873 11 6 -0.000021623 0.000008555 -0.000050204 12 1 0.000014921 0.000030647 -0.000006093 13 1 -0.000011753 -0.000004418 -0.000041443 14 6 -0.000125773 -0.000431270 0.000076750 15 1 -0.000019480 -0.000008179 0.000032680 16 1 -0.000068903 -0.000103499 -0.000336778 ------------------------------------------------------------------- Cartesian Forces: Max 0.000431294 RMS 0.000166232 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 = 0.000000558 at pt 17 Maximum DWI gradient std dev = 0.422772166 at pt 348 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 = 0.31847 NET REACTION COORDINATE UP TO THIS POINT = 12.70258 # 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 1.517413 0.065240 0.310286 2 1 0 1.622648 0.070804 1.382516 3 6 0 0.734207 -1.093659 -0.252713 4 1 0 1.203434 -2.025999 0.049575 5 1 0 0.743547 -1.059253 -1.336966 6 6 0 2.047324 1.036529 -0.401808 7 1 0 2.589315 1.842537 0.055001 8 1 0 1.958127 1.069046 -1.472545 9 6 0 -1.517399 0.065565 -0.310286 10 1 0 -1.622633 0.071157 -1.382516 11 6 0 -0.734441 -1.093504 0.252707 12 1 0 -1.203866 -2.025743 -0.049586 13 1 0 -0.743773 -1.059102 1.336960 14 6 0 -2.047103 1.036963 0.401814 15 1 0 -2.588922 1.843089 -0.054991 16 1 0 -1.957899 1.069456 1.472550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077397 0.000000 3 C 1.507788 2.195285 0.000000 4 H 2.130689 2.519733 1.086651 0.000000 5 H 2.139344 3.073342 1.084839 1.751739 0.000000 6 C 1.315784 2.072870 2.506832 3.208579 2.639443 7 H 2.091155 2.415735 3.486740 4.109290 3.710097 8 H 2.092926 3.043092 2.768260 3.530682 2.454230 9 C 3.097610 3.567282 2.533149 3.450663 2.726016 10 H 3.567282 4.263479 2.861459 3.799422 2.622730 11 C 2.533149 2.861459 1.553182 2.160131 2.170871 12 H 3.450663 3.799422 2.160131 2.409341 2.526631 13 H 2.726016 2.622730 2.170871 2.526631 3.059738 14 C 3.695727 3.919479 3.564217 4.480157 3.899385 15 H 4.489561 4.790068 4.439231 5.418740 4.601347 16 H 3.799618 3.718296 3.860445 4.647658 4.441012 6 7 8 9 10 6 C 0.000000 7 H 1.073349 0.000000 8 H 1.074937 1.824851 0.000000 9 C 3.695727 4.489561 3.799618 0.000000 10 H 3.919479 4.790068 3.718297 1.077397 0.000000 11 C 3.564217 4.439231 3.860445 1.507788 2.195285 12 H 4.480157 5.418740 4.647658 2.130689 2.519733 13 H 3.899385 4.601347 4.441013 2.139344 3.073342 14 C 4.172546 4.718644 4.422229 1.315784 2.072870 15 H 4.718644 5.179405 4.825376 2.091155 2.415735 16 H 4.422229 4.825376 4.899881 2.092926 3.043092 11 12 13 14 15 11 C 0.000000 12 H 1.086651 0.000000 13 H 1.084839 1.751739 0.000000 14 C 2.506832 3.208579 2.639443 0.000000 15 H 3.486740 4.109290 3.710097 1.073349 0.000000 16 H 2.768260 3.530682 2.454230 1.074937 1.824851 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): 5.4650192 2.3084549 1.8374813 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 219.4312397233 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.08D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "D:\Transition states\Tut part 2\100stepIRC.chk" B after Tr= 0.000000 -0.000332 0.000000 Rot= 1.000000 0.000000 0.000296 0.000000 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722847. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691509338 A.U. after 10 cycles NFock= 10 Conv=0.25D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698750. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.52D-02 4.59D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 8.88D-04 6.12D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.10D-06 4.71D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.12D-08 3.14D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.46D-10 2.55D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.63D-12 1.62D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.31D-15 8.34D-09. InvSVY: IOpt=1 It= 1 EMax= 3.05D-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 0.000145640 0.000403482 -0.000093903 2 1 -0.000038005 0.000079816 -0.000333622 3 6 0.000019732 0.000004504 0.000043143 4 1 -0.000015427 0.000031146 0.000003560 5 1 0.000010517 -0.000003342 0.000041884 6 6 0.000084914 -0.000414043 -0.000056358 7 1 0.000016782 -0.000008240 -0.000031801 8 1 0.000054195 -0.000093352 0.000344334 9 6 -0.000145555 0.000403514 0.000093906 10 1 0.000038022 0.000079806 0.000333624 11 6 -0.000019731 0.000004509 -0.000043143 12 1 0.000015434 0.000031142 -0.000003560 13 1 -0.000010518 -0.000003339 -0.000041884 14 6 -0.000085002 -0.000414027 0.000056355 15 1 -0.000016784 -0.000008237 0.000031801 16 1 -0.000054215 -0.000093339 -0.000344336 ------------------------------------------------------------------- Cartesian Forces: Max 0.000414043 RMS 0.000162110 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 = 0.000000557 at pt 15 Maximum DWI gradient std dev = 0.461392223 at pt 345 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 = 0.31847 NET REACTION COORDINATE UP TO THIS POINT = 13.02105 # 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 1.514165 0.073606 0.309004 2 1 0 1.596217 0.099269 1.382947 3 6 0 0.735274 -1.090805 -0.248784 4 1 0 1.204697 -2.020069 0.062825 5 1 0 0.750524 -1.064540 -1.333236 6 6 0 2.068313 1.026003 -0.410195 7 1 0 2.607573 1.836112 0.042548 8 1 0 2.002951 1.038066 -1.483101 9 6 0 -1.514149 0.073930 -0.309004 10 1 0 -1.596196 0.099617 -1.382947 11 6 0 -0.735506 -1.090650 0.248779 12 1 0 -1.205128 -2.019811 -0.062835 13 1 0 -0.750750 -1.064387 1.333230 14 6 0 -2.068094 1.026442 0.410201 15 1 0 -2.607182 1.836668 -0.042538 16 1 0 -2.002729 1.038485 1.483107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077379 0.000000 3 C 1.507863 2.195461 0.000000 4 H 2.130692 2.527371 1.086733 0.000000 5 H 2.139036 3.073646 1.084877 1.751655 0.000000 6 C 1.315822 2.072938 2.506776 3.201270 2.637981 7 H 2.091164 2.415810 3.486721 4.103486 3.708799 8 H 2.093021 3.043190 2.768147 3.518421 2.451935 9 C 3.090731 3.540864 2.533799 3.451842 2.733845 10 H 3.540864 4.223940 2.852925 3.798463 2.620081 11 C 2.533799 2.852925 1.552663 2.159349 2.170653 12 H 3.451842 3.798463 2.159349 2.413099 2.520126 13 H 2.733845 2.620081 2.170653 2.520126 3.060043 14 C 3.708196 3.902956 3.574335 4.484759 3.918722 15 H 4.496383 4.766458 4.447993 5.423646 4.621373 16 H 3.831195 3.720830 3.876853 4.653981 4.464852 6 7 8 9 10 6 C 0.000000 7 H 1.073338 0.000000 8 H 1.074963 1.824842 0.000000 9 C 3.708196 4.496383 3.831195 0.000000 10 H 3.902956 4.766458 3.720830 1.077379 0.000000 11 C 3.574335 4.447993 3.876853 1.507863 2.195461 12 H 4.484759 5.423646 4.653981 2.130692 2.527371 13 H 3.918722 4.621373 4.464852 2.139036 3.073646 14 C 4.216980 4.759475 4.489781 1.315822 2.072938 15 H 4.759475 5.215449 4.895540 2.091164 2.415810 16 H 4.489781 4.895540 4.984362 2.093021 3.043190 11 12 13 14 15 11 C 0.000000 12 H 1.086733 0.000000 13 H 1.084877 1.751655 0.000000 14 C 2.506776 3.201271 2.637981 0.000000 15 H 3.486721 4.103486 3.708799 1.073338 0.000000 16 H 2.768147 3.518421 2.451935 1.074963 1.824842 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): 5.5151538 2.2831948 1.8269406 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 219.2835851996 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.00D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "D:\Transition states\Tut part 2\100stepIRC.chk" B after Tr= 0.000000 -0.000338 0.000000 Rot= 1.000000 0.000000 0.000292 0.000000 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722847. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691562865 A.U. after 10 cycles NFock= 10 Conv=0.25D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698750. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.53D-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= 9.19D-04 6.22D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.57D-06 4.81D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.15D-08 3.30D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.47D-10 2.66D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.63D-12 1.61D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.29D-15 8.28D-09. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000157430 0.000384822 -0.000097285 2 1 -0.000025931 0.000068983 -0.000337342 3 6 0.000017321 0.000000421 0.000034620 4 1 -0.000015573 0.000030828 0.000000790 5 1 0.000008966 -0.000002074 0.000041375 6 6 0.000039508 -0.000393134 -0.000033555 7 1 0.000013927 -0.000008053 -0.000030068 8 1 0.000038265 -0.000081817 0.000349116 9 6 -0.000157349 0.000384856 0.000097287 10 1 0.000025946 0.000068976 0.000337343 11 6 -0.000017321 0.000000425 -0.000034620 12 1 0.000015580 0.000030825 -0.000000790 13 1 -0.000008966 -0.000002072 -0.000041375 14 6 -0.000039591 -0.000393127 0.000033552 15 1 -0.000013929 -0.000008050 0.000030068 16 1 -0.000038282 -0.000081808 -0.000349118 ------------------------------------------------------------------- Cartesian Forces: Max 0.000393134 RMS 0.000157388 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 = 0.000000537 at pt 17 Maximum DWI gradient std dev = 0.512487323 at pt 512 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 = 0.31847 NET REACTION COORDINATE UP TO THIS POINT = 13.33951 # 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 1.511064 0.082070 0.307295 2 1 0 1.570195 0.128053 1.382040 3 6 0 0.736275 -1.087795 -0.245014 4 1 0 1.205878 -2.013919 0.075802 5 1 0 0.757212 -1.069694 -1.329571 6 6 0 2.089342 1.015235 -0.418172 7 1 0 2.626073 1.829376 0.030299 8 1 0 2.047529 1.006597 -1.492307 9 6 0 -1.511046 0.082393 -0.307294 10 1 0 -1.570168 0.128395 -1.382040 11 6 0 -0.736507 -1.087640 0.245008 12 1 0 -1.206307 -2.013661 -0.075813 13 1 0 -0.757440 -1.069540 1.329565 14 6 0 -2.089126 1.015678 0.418178 15 1 0 -2.625683 1.829936 -0.030289 16 1 0 -2.047315 1.007025 1.492313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077353 0.000000 3 C 1.507954 2.195681 0.000000 4 H 2.130703 2.535158 1.086810 0.000000 5 H 2.138733 3.073821 1.084910 1.751552 0.000000 6 C 1.315867 2.073010 2.506693 3.193790 2.636693 7 H 2.091184 2.415902 3.486692 4.097553 3.707626 8 H 2.093111 3.043281 2.767961 3.505832 2.449977 9 C 3.083969 3.514254 2.534496 3.452965 2.741779 10 H 3.514254 4.183541 2.844578 3.797531 2.618180 11 C 2.534496 2.844578 1.552162 2.158583 2.170442 12 H 3.452965 3.797531 2.158583 2.416946 2.513641 13 H 2.741779 2.618180 2.170442 2.513641 3.060257 14 C 3.720925 3.886842 3.584315 4.489179 3.937644 15 H 4.503518 4.743045 4.456683 5.428382 4.641117 16 H 3.862883 3.724396 3.892935 4.660029 4.487890 6 7 8 9 10 6 C 0.000000 7 H 1.073327 0.000000 8 H 1.074983 1.824830 0.000000 9 C 3.720925 4.503518 3.862883 0.000000 10 H 3.886842 4.743045 3.724396 1.077353 0.000000 11 C 3.584315 4.456683 3.892935 1.507954 2.195681 12 H 4.489179 5.428382 4.660029 2.130703 2.535158 13 H 3.937644 4.641117 4.487890 2.138733 3.073821 14 C 4.261347 4.800589 4.556528 1.315867 2.073010 15 H 4.800589 5.252105 4.965309 2.091184 2.415902 16 H 4.556528 4.965309 5.067119 2.093111 3.043281 11 12 13 14 15 11 C 0.000000 12 H 1.086810 0.000000 13 H 1.084910 1.751552 0.000000 14 C 2.506693 3.193790 2.636693 0.000000 15 H 3.486692 4.097553 3.707626 1.073327 0.000000 16 H 2.767961 3.505832 2.449977 1.074983 1.824830 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): 5.5684697 2.2582146 1.8162301 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 219.1381129829 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= 8.94D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "D:\Transition states\Tut part 2\100stepIRC.chk" B after Tr= 0.000000 -0.000343 0.000000 Rot= 1.000000 0.000000 0.000286 0.000000 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.691606840 A.U. after 10 cycles NFock= 10 Conv=0.27D-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=4698796. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.54D-02 4.56D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 9.42D-04 6.27D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.97D-06 4.90D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.18D-08 3.42D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.49D-10 2.74D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.62D-12 1.60D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.27D-15 8.37D-09. InvSVY: IOpt=1 It= 1 EMax= 2.78D-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 0.000170345 0.000362518 -0.000099606 2 1 -0.000012923 0.000057021 -0.000337271 3 6 0.000014436 -0.000004044 0.000024748 4 1 -0.000015278 0.000029524 -0.000002116 5 1 0.000007118 -0.000000698 0.000039762 6 6 -0.000011917 -0.000367882 -0.000008259 7 1 0.000010763 -0.000007480 -0.000027342 8 1 0.000021112 -0.000068978 0.000350409 9 6 -0.000170268 0.000362554 0.000099608 10 1 0.000012935 0.000057016 0.000337272 11 6 -0.000014437 -0.000004041 -0.000024748 12 1 0.000015285 0.000029521 0.000002116 13 1 -0.000007118 -0.000000697 -0.000039761 14 6 0.000011838 -0.000367885 0.000008256 15 1 -0.000010765 -0.000007478 0.000027342 16 1 -0.000021127 -0.000068972 -0.000350410 ------------------------------------------------------------------- Cartesian Forces: Max 0.000367885 RMS 0.000152146 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 = 0.000000492 at pt 47 Maximum DWI gradient std dev = 0.585620907 at pt 337 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 = 0.31846 NET REACTION COORDINATE UP TO THIS POINT = 13.65798 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001213 Calculation of FORWARD path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -231.615075 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 0.00000 0.00000 2 -0.00179 0.29051 3 -0.00532 0.60665 4 -0.01022 0.92474 5 -0.01617 1.24308 6 -0.02267 1.56146 7 -0.02929 1.87983 8 -0.03569 2.19818 9 -0.04155 2.51648 10 -0.04667 2.83460 11 -0.05094 3.15238 12 -0.05443 3.46985 13 -0.05733 3.78756 14 -0.05981 4.10568 15 -0.06198 4.42401 16 -0.06388 4.74243 17 -0.06555 5.06088 18 -0.06702 5.37933 19 -0.06831 5.69779 20 -0.06944 6.01626 21 -0.07043 6.33472 22 -0.07130 6.65320 23 -0.07207 6.97168 24 -0.07273 7.29017 25 -0.07331 7.60866 26 -0.07381 7.92715 27 -0.07423 8.24562 28 -0.07458 8.56407 29 -0.07488 8.88246 30 -0.07513 9.20078 31 -0.07533 9.51902 32 -0.07549 9.83718 33 -0.07564 10.15533 34 -0.07576 10.47356 35 -0.07587 10.79188 36 -0.07597 11.11027 37 -0.07606 11.42871 38 -0.07615 11.74718 39 -0.07623 12.06564 40 -0.07630 12.38411 41 -0.07637 12.70258 42 -0.07644 13.02105 43 -0.07649 13.33951 44 -0.07653 13.65798 -------------------------------------------------------------------------- Total number of points: 43 Total number of gradient calculations: 45 Total number of Hessian calculations: 44 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.511064 0.082070 0.307295 2 1 0 1.570195 0.128053 1.382040 3 6 0 0.736275 -1.087795 -0.245014 4 1 0 1.205878 -2.013919 0.075802 5 1 0 0.757212 -1.069694 -1.329571 6 6 0 2.089342 1.015235 -0.418172 7 1 0 2.626073 1.829376 0.030299 8 1 0 2.047529 1.006597 -1.492307 9 6 0 -1.511046 0.082393 -0.307294 10 1 0 -1.570168 0.128395 -1.382040 11 6 0 -0.736507 -1.087640 0.245008 12 1 0 -1.206307 -2.013661 -0.075813 13 1 0 -0.757440 -1.069540 1.329565 14 6 0 -2.089126 1.015678 0.418178 15 1 0 -2.625683 1.829936 -0.030289 16 1 0 -2.047315 1.007025 1.492313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077353 0.000000 3 C 1.507954 2.195681 0.000000 4 H 2.130703 2.535158 1.086810 0.000000 5 H 2.138733 3.073821 1.084910 1.751552 0.000000 6 C 1.315867 2.073010 2.506693 3.193790 2.636693 7 H 2.091184 2.415902 3.486692 4.097553 3.707626 8 H 2.093111 3.043281 2.767961 3.505832 2.449977 9 C 3.083969 3.514254 2.534496 3.452965 2.741779 10 H 3.514254 4.183541 2.844578 3.797531 2.618180 11 C 2.534496 2.844578 1.552162 2.158583 2.170442 12 H 3.452965 3.797531 2.158583 2.416946 2.513641 13 H 2.741779 2.618180 2.170442 2.513641 3.060257 14 C 3.720925 3.886842 3.584315 4.489179 3.937644 15 H 4.503518 4.743045 4.456683 5.428382 4.641117 16 H 3.862883 3.724396 3.892935 4.660029 4.487890 6 7 8 9 10 6 C 0.000000 7 H 1.073327 0.000000 8 H 1.074983 1.824830 0.000000 9 C 3.720925 4.503518 3.862883 0.000000 10 H 3.886842 4.743045 3.724396 1.077353 0.000000 11 C 3.584315 4.456683 3.892935 1.507954 2.195681 12 H 4.489179 5.428382 4.660029 2.130703 2.535158 13 H 3.937644 4.641117 4.487890 2.138733 3.073821 14 C 4.261347 4.800589 4.556528 1.315867 2.073010 15 H 4.800589 5.252105 4.965309 2.091184 2.415902 16 H 4.556528 4.965309 5.067119 2.093111 3.043281 11 12 13 14 15 11 C 0.000000 12 H 1.086810 0.000000 13 H 1.084910 1.751552 0.000000 14 C 2.506693 3.193790 2.636693 0.000000 15 H 3.486692 4.097553 3.707626 1.073327 0.000000 16 H 2.767961 3.505832 2.449977 1.074983 1.824830 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): 5.5684697 2.2582146 1.8162301 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.16966 -11.16942 -11.16863 -11.16843 -11.15424 Alpha occ. eigenvalues -- -11.15423 -1.09884 -1.04764 -0.97674 -0.86521 Alpha occ. eigenvalues -- -0.75749 -0.75501 -0.64781 -0.63611 -0.60037 Alpha occ. eigenvalues -- -0.59583 -0.55551 -0.52055 -0.50161 -0.47271 Alpha occ. eigenvalues -- -0.46654 -0.36015 -0.35717 Alpha virt. eigenvalues -- 0.19300 0.19313 0.28421 0.28939 0.30623 Alpha virt. eigenvalues -- 0.32679 0.33145 0.35976 0.36222 0.37615 Alpha virt. eigenvalues -- 0.38423 0.38670 0.43742 0.50265 0.52781 Alpha virt. eigenvalues -- 0.59447 0.61904 0.84865 0.89933 0.93245 Alpha virt. eigenvalues -- 0.94409 0.94980 1.01846 1.02653 1.05386 Alpha virt. eigenvalues -- 1.08900 1.09175 1.11891 1.12263 1.14775 Alpha virt. eigenvalues -- 1.19775 1.22863 1.28097 1.30641 1.34593 Alpha virt. eigenvalues -- 1.34979 1.37128 1.40160 1.40354 1.44182 Alpha virt. eigenvalues -- 1.46273 1.48909 1.62438 1.62964 1.66494 Alpha virt. eigenvalues -- 1.71857 1.77673 1.97627 2.18419 2.27234 Alpha virt. eigenvalues -- 2.48386 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.267563 0.398225 0.268496 -0.048528 -0.050065 0.548478 2 H 0.398225 0.462215 -0.041338 -0.000388 0.002265 -0.040364 3 C 0.268496 -0.041338 5.459529 0.387650 0.391177 -0.078539 4 H -0.048528 -0.000388 0.387650 0.504373 -0.023283 0.000846 5 H -0.050065 0.002265 0.391177 -0.023283 0.500460 0.001905 6 C 0.548478 -0.040364 -0.078539 0.000846 0.001905 5.186156 7 H -0.051173 -0.002169 0.002623 -0.000063 0.000055 0.396289 8 H -0.054800 0.002326 -0.001996 0.000069 0.002353 0.399841 9 C 0.001226 0.000150 -0.091492 0.003916 -0.001453 0.000797 10 H 0.000150 0.000014 -0.000242 -0.000031 0.001939 0.000031 11 C -0.091492 -0.000242 0.246976 -0.044792 -0.041260 0.000757 12 H 0.003916 -0.000031 -0.044792 -0.001514 -0.001047 -0.000048 13 H -0.001453 0.001939 -0.041260 -0.001047 0.002897 0.000110 14 C 0.000797 0.000031 0.000757 -0.000048 0.000110 -0.000028 15 H 0.000007 0.000001 -0.000071 0.000001 0.000000 0.000008 16 H 0.000052 0.000032 -0.000005 0.000000 0.000005 0.000001 7 8 9 10 11 12 1 C -0.051173 -0.054800 0.001226 0.000150 -0.091492 0.003916 2 H -0.002169 0.002326 0.000150 0.000014 -0.000242 -0.000031 3 C 0.002623 -0.001996 -0.091492 -0.000242 0.246976 -0.044792 4 H -0.000063 0.000069 0.003916 -0.000031 -0.044792 -0.001514 5 H 0.000055 0.002353 -0.001453 0.001939 -0.041260 -0.001047 6 C 0.396289 0.399841 0.000797 0.000031 0.000757 -0.000048 7 H 0.467609 -0.021814 0.000007 0.000001 -0.000071 0.000001 8 H -0.021814 0.471636 0.000052 0.000032 -0.000005 0.000000 9 C 0.000007 0.000052 5.267563 0.398225 0.268496 -0.048528 10 H 0.000001 0.000032 0.398225 0.462215 -0.041338 -0.000388 11 C -0.000071 -0.000005 0.268496 -0.041338 5.459529 0.387650 12 H 0.000001 0.000000 -0.048528 -0.000388 0.387650 0.504373 13 H 0.000000 0.000005 -0.050065 0.002265 0.391177 -0.023283 14 C 0.000008 0.000001 0.548478 -0.040364 -0.078539 0.000846 15 H 0.000000 0.000000 -0.051173 -0.002169 0.002623 -0.000063 16 H 0.000000 0.000000 -0.054800 0.002326 -0.001996 0.000069 13 14 15 16 1 C -0.001453 0.000797 0.000007 0.000052 2 H 0.001939 0.000031 0.000001 0.000032 3 C -0.041260 0.000757 -0.000071 -0.000005 4 H -0.001047 -0.000048 0.000001 0.000000 5 H 0.002897 0.000110 0.000000 0.000005 6 C 0.000110 -0.000028 0.000008 0.000001 7 H 0.000000 0.000008 0.000000 0.000000 8 H 0.000005 0.000001 0.000000 0.000000 9 C -0.050065 0.548478 -0.051173 -0.054800 10 H 0.002265 -0.040364 -0.002169 0.002326 11 C 0.391177 -0.078539 0.002623 -0.001996 12 H -0.023283 0.000846 -0.000063 0.000069 13 H 0.500460 0.001905 0.000055 0.002353 14 C 0.001905 5.186156 0.396289 0.399841 15 H 0.000055 0.396289 0.467609 -0.021814 16 H 0.002353 0.399841 -0.021814 0.471636 Mulliken charges: 1 1 C -0.191398 2 H 0.217335 3 C -0.457475 4 H 0.222839 5 H 0.213941 6 C -0.416239 7 H 0.208698 8 H 0.202299 9 C -0.191398 10 H 0.217335 11 C -0.457475 12 H 0.222839 13 H 0.213941 14 C -0.416239 15 H 0.208698 16 H 0.202299 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.025937 3 C -0.020694 6 C -0.005243 9 C 0.025937 11 C -0.020694 14 C -0.005243 APT charges: 1 1 C -0.478860 2 H 0.420365 3 C -0.914583 4 H 0.501187 5 H 0.382582 6 C -0.904748 7 H 0.595944 8 H 0.398114 9 C -0.478860 10 H 0.420365 11 C -0.914583 12 H 0.501187 13 H 0.382582 14 C -0.904748 15 H 0.595944 16 H 0.398114 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.058495 3 C -0.030814 6 C 0.089309 9 C -0.058495 11 C -0.030814 14 C 0.089309 Electronic spatial extent (au): = 725.9163 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.3666 Z= 0.0000 Tot= 0.3666 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.9461 YY= -38.2344 ZZ= -36.2893 XY= 0.0004 XZ= 0.3837 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1229 YY= 0.5889 ZZ= 2.5340 XY= 0.0004 XZ= 0.3837 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0025 YYY= -0.6630 ZZZ= 0.0000 XYY= -0.0017 XXY= 7.8434 XXZ= -0.0001 XZZ= 0.0001 YZZ= 1.1165 YYZ= 0.0002 XYZ= -0.7605 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -687.4535 YYYY= -257.2570 ZZZZ= -97.8800 XXXY= 0.0308 XXXZ= 31.3601 YYYX= 0.0149 YYYZ= -0.0036 ZZZX= 24.2185 ZZZY= -0.0028 XXYY= -132.6558 XXZZ= -118.0316 YYZZ= -62.4145 XXYZ= -0.0011 YYXZ= 10.5541 ZZXY= 0.0059 N-N= 2.191381129829D+02 E-N=-9.765346304373D+02 KE= 2.312749711063D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 37.102 0.002 52.132 -5.257 0.001 51.934 This type of calculation cannot be archived. ACHIEVEMENT-- THE MAN WHO ROWS THE BOAT GENERALLY DOESN'T HAVE TIME TO ROCK IT. -- FROM THE BACK OF A SUGAR PACKET Job cpu time: 0 days 0 hours 5 minutes 57.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 08 14:26:59 2015.