Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6400. 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 21-Oct-2015 ****************************************** %chk=H:\Year 3 Computational\Transition States\Tutorial\chair_irc_250.chk Default route: MaxDisk=10GB --------------------------------------------------------- # irc=(maxpoints=200,calcall) rhf/3-21g geom=connectivity --------------------------------------------------------- 1/10=4,18=10,38=1,42=200,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=5,11=1,16=1,25=1,30=1,71=2,116=1,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,18=10,42=200,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=5,11=1,16=1,25=1,30=1,71=2,116=1,140=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,18=10,42=200,44=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 1.44033 0.00003 0.30485 H 1.80364 -0.00007 1.31765 C 1.07036 1.20792 -0.25367 H 1.35782 2.12914 0.2183 H 0.89517 1.27503 -1.31006 C 1.07033 -1.20797 -0.25373 H 1.35786 -2.12913 0.21828 H 0.89508 -1.275 -1.31008 C -1.44033 0.00004 -0.30485 H -1.80364 -0.00005 -1.31765 C -1.07034 -1.20796 0.25373 H -1.35789 -2.12911 -0.21828 H -0.8951 -1.275 1.31008 C -1.07034 1.20793 0.25367 H -1.3578 2.12916 -0.2183 H -0.89516 1.27504 1.31006 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 200 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 1.440333 0.000026 0.304849 2 1 0 1.803641 -0.000069 1.317650 3 6 0 1.070359 1.207921 -0.253668 4 1 0 1.357821 2.129143 0.218303 5 1 0 0.895171 1.275033 -1.310056 6 6 0 1.070330 -1.207968 -0.253727 7 1 0 1.357856 -2.129127 0.218283 8 1 0 0.895083 -1.275001 -1.310083 9 6 0 -1.440332 0.000043 -0.304850 10 1 0 -1.803637 -0.000048 -1.317651 11 6 0 -1.070344 -1.207957 0.253726 12 1 0 -1.357887 -2.129113 -0.218280 13 1 0 -0.895103 -1.274999 1.310082 14 6 0 -1.070344 1.207932 0.253669 15 1 0 -1.357796 2.129159 -0.218301 16 1 0 -0.895158 1.275042 1.310057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075992 0.000000 3 C 1.381243 2.113287 0.000000 4 H 2.132472 2.437389 1.074263 0.000000 5 H 2.128559 3.058765 1.072917 1.810920 0.000000 6 C 1.381361 2.113289 2.415889 3.382569 2.704035 7 H 2.132508 2.437257 3.382496 4.258270 3.760080 8 H 2.128614 3.058743 2.704004 3.760091 2.550034 9 C 2.944480 3.627102 2.786603 3.554774 2.844400 10 H 3.627099 4.467356 3.294101 4.109431 2.984871 11 C 2.786635 3.294043 3.267495 4.127163 3.531841 12 H 3.554846 4.109400 4.127157 5.069361 4.225690 13 H 2.844370 2.984748 3.531748 4.225616 4.070979 14 C 2.786603 3.294103 2.200000 2.597280 2.512566 15 H 3.554774 4.109433 2.597281 2.750491 2.645245 16 H 2.844403 2.984876 2.512568 2.645247 3.173369 6 7 8 9 10 6 C 0.000000 7 H 1.074243 0.000000 8 H 1.072890 1.810965 0.000000 9 C 2.786634 3.554840 2.844362 0.000000 10 H 3.294039 4.109393 2.984737 1.075991 0.000000 11 C 2.199999 2.597300 2.512548 1.381362 2.113289 12 H 2.597307 2.750609 2.645263 2.132510 2.437258 13 H 2.512552 2.645257 3.173331 2.128617 3.058744 14 C 3.267493 4.127150 3.531739 1.381242 2.113287 15 H 4.127162 5.069356 4.225607 2.132472 2.437389 16 H 3.531841 4.225684 4.070972 2.128559 3.058764 11 12 13 14 15 11 C 0.000000 12 H 1.074243 0.000000 13 H 1.072890 1.810958 0.000000 14 C 2.415889 3.382497 2.704009 0.000000 15 H 3.382570 4.258272 3.760097 1.074264 0.000000 16 H 2.704036 3.760080 2.550041 1.072916 1.810919 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): 4.5619055 3.6640217 2.3302150 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 227.7247882904 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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.615185336 A.U. after 11 cycles NFock= 11 Conv=0.35D-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= 4.91D-03 2.79D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.12D-05 1.51D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.37D-07 1.32D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.41D-09 8.12D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.90D-12 5.09D-07. 29 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.07D-14 2.88D-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. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.17052 -11.16986 -11.16961 -11.16937 -11.15289 Alpha occ. eigenvalues -- -11.15287 -1.08958 -1.03946 -0.94006 -0.87943 Alpha occ. eigenvalues -- -0.75812 -0.74720 -0.65314 -0.63691 -0.60336 Alpha occ. eigenvalues -- -0.57886 -0.52961 -0.51244 -0.50424 -0.49623 Alpha occ. eigenvalues -- -0.47970 -0.30273 -0.30055 Alpha virt. eigenvalues -- 0.15806 0.16897 0.28178 0.28800 0.31314 Alpha virt. eigenvalues -- 0.31969 0.32723 0.32984 0.37700 0.38175 Alpha virt. eigenvalues -- 0.38745 0.38748 0.41750 0.53955 0.53996 Alpha virt. eigenvalues -- 0.58239 0.58631 0.87534 0.88088 0.88579 Alpha virt. eigenvalues -- 0.93207 0.98204 0.99649 1.06223 1.07157 Alpha virt. eigenvalues -- 1.07219 1.08347 1.11639 1.13242 1.18320 Alpha virt. eigenvalues -- 1.24298 1.30016 1.30331 1.31631 1.33881 Alpha virt. eigenvalues -- 1.34741 1.38112 1.40394 1.41094 1.43297 Alpha virt. eigenvalues -- 1.46207 1.51053 1.60784 1.64803 1.65646 Alpha virt. eigenvalues -- 1.75802 1.86354 1.97262 2.23381 2.26209 Alpha virt. eigenvalues -- 2.66249 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.272781 0.405895 0.441327 -0.046111 -0.051662 0.441274 2 H 0.405895 0.464191 -0.040890 -0.002139 0.002194 -0.040896 3 C 0.441327 -0.040890 5.304187 0.389710 0.397117 -0.106034 4 H -0.046111 -0.002139 0.389710 0.470945 -0.023617 0.003065 5 H -0.051662 0.002194 0.397117 -0.023617 0.469684 0.000587 6 C 0.441274 -0.040896 -0.106034 0.003065 0.000587 5.304172 7 H -0.046111 -0.002138 0.003065 -0.000058 -0.000016 0.389707 8 H -0.051658 0.002194 0.000592 -0.000016 0.001812 0.397106 9 C -0.038467 0.000026 -0.036299 0.000513 -0.003745 -0.036293 10 H 0.000026 0.000003 0.000132 -0.000007 0.000265 0.000132 11 C -0.036293 0.000132 -0.016864 0.000124 0.000322 0.096429 12 H 0.000513 -0.000007 0.000124 0.000000 -0.000005 -0.006585 13 H -0.003744 0.000266 0.000322 -0.000005 0.000002 -0.011856 14 C -0.036299 0.000132 0.096330 -0.006582 -0.011855 -0.016864 15 H 0.000513 -0.000007 -0.006582 -0.000047 -0.000246 0.000124 16 H -0.003745 0.000265 -0.011854 -0.000246 0.000524 0.000322 7 8 9 10 11 12 1 C -0.046111 -0.051658 -0.038467 0.000026 -0.036293 0.000513 2 H -0.002138 0.002194 0.000026 0.000003 0.000132 -0.000007 3 C 0.003065 0.000592 -0.036299 0.000132 -0.016864 0.000124 4 H -0.000058 -0.000016 0.000513 -0.000007 0.000124 0.000000 5 H -0.000016 0.001812 -0.003745 0.000265 0.000322 -0.000005 6 C 0.389707 0.397106 -0.036293 0.000132 0.096429 -0.006585 7 H 0.470936 -0.023609 0.000513 -0.000007 -0.006585 -0.000047 8 H -0.023609 0.469671 -0.003744 0.000266 -0.011856 -0.000246 9 C 0.000513 -0.003744 5.272779 0.405895 0.441275 -0.046111 10 H -0.000007 0.000266 0.405895 0.464191 -0.040896 -0.002138 11 C -0.006585 -0.011856 0.441275 -0.040896 5.304171 0.389707 12 H -0.000047 -0.000246 -0.046111 -0.002138 0.389707 0.470938 13 H -0.000246 0.000524 -0.051657 0.002194 0.397106 -0.023610 14 C 0.000124 0.000322 0.441327 -0.040890 -0.106034 0.003065 15 H 0.000000 -0.000005 -0.046111 -0.002139 0.003065 -0.000058 16 H -0.000005 0.000002 -0.051662 0.002194 0.000587 -0.000016 13 14 15 16 1 C -0.003744 -0.036299 0.000513 -0.003745 2 H 0.000266 0.000132 -0.000007 0.000265 3 C 0.000322 0.096330 -0.006582 -0.011854 4 H -0.000005 -0.006582 -0.000047 -0.000246 5 H 0.000002 -0.011855 -0.000246 0.000524 6 C -0.011856 -0.016864 0.000124 0.000322 7 H -0.000246 0.000124 0.000000 -0.000005 8 H 0.000524 0.000322 -0.000005 0.000002 9 C -0.051657 0.441327 -0.046111 -0.051662 10 H 0.002194 -0.040890 -0.002139 0.002194 11 C 0.397106 -0.106034 0.003065 0.000587 12 H -0.023610 0.003065 -0.000058 -0.000016 13 H 0.469672 0.000592 -0.000016 0.001812 14 C 0.000592 5.304188 0.389710 0.397117 15 H -0.000016 0.389710 0.470945 -0.023617 16 H 0.001812 0.397117 -0.023617 0.469684 Mulliken charges: 1 1 C -0.248238 2 H 0.210779 3 C -0.414383 4 H 0.214473 5 H 0.218638 6 C -0.414390 7 H 0.214478 8 H 0.218644 9 C -0.248239 10 H 0.210779 11 C -0.414389 12 H 0.214477 13 H 0.218644 14 C -0.414383 15 H 0.214472 16 H 0.218639 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.037460 3 C 0.018728 6 C 0.018732 9 C -0.037460 11 C 0.018731 14 C 0.018728 APT charges: 1 1 C -0.404042 2 H 0.471089 3 C -0.960948 4 H 0.534489 5 H 0.392929 6 C -0.960870 7 H 0.534480 8 H 0.392872 9 C -0.404042 10 H 0.471088 11 C -0.960874 12 H 0.534482 13 H 0.392876 14 C -0.960949 15 H 0.534489 16 H 0.392931 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.067047 3 C -0.033529 6 C -0.033518 9 C 0.067047 11 C -0.033517 14 C -0.033530 Electronic spatial extent (au): = 594.6277 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.9788 YY= -35.6213 ZZ= -36.6080 XY= 0.0001 XZ= 1.9069 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2427 YY= 3.1147 ZZ= 2.1280 XY= 0.0001 XZ= 1.9069 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0014 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.0013 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.0002 YYZ= 0.0001 XYZ= -0.0009 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -441.8898 YYYY= -307.7440 ZZZZ= -87.0897 XXXY= 0.0005 XXXZ= 13.5738 YYYX= 0.0002 YYYZ= -0.0002 ZZZX= 2.5979 ZZZY= 0.0000 XXYY= -116.4203 XXZZ= -78.7467 YYZZ= -68.7568 XXYZ= -0.0001 YYXZ= 4.1328 ZZXY= 0.0000 N-N= 2.277247882904D+02 E-N=-9.937225248311D+02 KE= 2.311160715474D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 64.186 0.000 74.056 4.844 0.000 46.319 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 0.000005853 -0.000071605 -0.000020026 2 1 -0.000007063 0.000008620 -0.000001176 3 6 -0.010983170 0.000045612 0.002603303 4 1 0.000014196 -0.000007250 -0.000009562 5 1 0.000001374 -0.000004080 0.000009112 6 6 -0.011013075 0.000044054 0.002658241 7 1 0.000018333 -0.000008994 -0.000014992 8 1 0.000009254 -0.000006517 -0.000010381 9 6 -0.000005328 -0.000073237 0.000021400 10 1 0.000006717 0.000008739 0.000000549 11 6 0.011011901 0.000044032 -0.002658509 12 1 -0.000017883 -0.000008706 0.000014074 13 1 -0.000008772 -0.000005490 0.000010824 14 6 0.010982737 0.000047069 -0.002603866 15 1 -0.000013903 -0.000007972 0.000009797 16 1 -0.000001172 -0.000004275 -0.000008789 ------------------------------------------------------------------- Cartesian Forces: Max 0.011013075 RMS 0.003264436 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 0.3184 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 1.440332 0.006861 0.304851 2 1 0 1.803639 0.002540 1.317652 3 6 0 1.093553 1.204554 -0.256597 4 1 0 1.359832 2.129603 0.219837 5 1 0 0.885564 1.272696 -1.306746 6 6 0 1.047133 -1.211339 -0.250799 7 1 0 1.355851 -2.128669 0.216744 8 1 0 0.904692 -1.277337 -1.313396 9 6 0 -1.440331 0.006878 -0.304852 10 1 0 -1.803636 0.002561 -1.317652 11 6 0 -1.047147 -1.211328 0.250798 12 1 0 -1.355882 -2.128655 -0.216741 13 1 0 -0.904713 -1.277335 1.313395 14 6 0 -1.093539 1.204566 0.256598 15 1 0 -1.359807 2.129619 -0.219835 16 1 0 -0.885552 1.272705 1.306748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076000 0.000000 3 C 1.367461 2.104119 0.000000 4 H 2.125969 2.434453 1.074062 0.000000 5 H 2.123053 3.056734 1.072715 1.813746 0.000000 6 C 1.395480 2.122697 2.416346 3.388388 2.703990 7 H 2.139016 2.440198 3.376867 4.258275 3.756525 8 H 2.134197 3.060817 2.704122 3.763668 2.550114 9 C 2.944479 3.627104 2.803093 3.552770 2.831233 10 H 3.627101 4.467355 3.311243 4.110439 2.974081 11 C 2.770281 3.276986 3.267497 4.117807 3.511652 12 H 3.556866 4.108398 4.136618 5.069366 4.216798 13 H 2.857543 2.995542 3.552142 4.234532 4.070982 14 C 2.803092 3.311245 2.246495 2.622227 2.523001 15 H 3.552771 4.110441 2.622227 2.754950 2.637686 16 H 2.831236 2.974086 2.523003 2.637688 3.157088 6 7 8 9 10 6 C 0.000000 7 H 1.074894 0.000000 8 H 1.074131 1.808214 0.000000 9 C 2.770280 3.556861 2.857535 0.000000 10 H 3.276982 4.108391 2.995530 1.075999 0.000000 11 C 2.153510 2.572367 2.502147 1.395481 2.122697 12 H 2.572374 2.746162 2.652846 2.139017 2.440199 13 H 2.502151 2.652841 3.189667 2.134200 3.060818 14 C 3.267495 4.136611 3.552133 1.367460 2.104119 15 H 4.117806 5.069361 4.234523 2.125969 2.434453 16 H 3.511652 4.216793 4.070976 2.123053 3.056734 11 12 13 14 15 11 C 0.000000 12 H 1.074895 0.000000 13 H 1.074131 1.808208 0.000000 14 C 2.416346 3.376868 2.704128 0.000000 15 H 3.388389 4.258277 3.763674 1.074063 0.000000 16 H 2.703991 3.756525 2.550121 1.072714 1.813746 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): 4.5618044 3.6633156 2.3299125 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 227.7207043819 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: "H:\Year 3 Computational\Transition States\Tutorial\chair_irc_250.chk" B after Tr= 0.000000 -0.000046 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.616287836 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= 7.46D-02 1.35D-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= 4.80D-03 2.75D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.97D-05 1.45D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.27D-07 1.10D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.38D-09 7.88D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.65D-12 4.81D-07. 30 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.92D-14 2.41D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 300 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 0.000193915 0.002959688 0.000377197 2 1 0.000033675 0.000114682 -0.000012747 3 6 -0.000232848 -0.000891934 0.000799256 4 1 0.000203564 -0.000106535 -0.000033399 5 1 -0.000311237 -0.000131562 0.000476727 6 6 -0.022836106 -0.001998753 0.003870430 7 1 -0.000023412 0.000127193 -0.000141260 8 1 0.000396727 -0.000072954 0.000202888 9 6 -0.000193374 0.002958066 -0.000375837 10 1 -0.000034018 0.000114802 0.000012117 11 6 0.022834925 -0.001998900 -0.003870676 12 1 0.000023882 0.000127479 0.000140335 13 1 -0.000396243 -0.000071919 -0.000202451 14 6 0.000232387 -0.000890344 -0.000799814 15 1 -0.000203276 -0.000107251 0.000033636 16 1 0.000311438 -0.000131760 -0.000476402 ------------------------------------------------------------------- Cartesian Forces: Max 0.022836106 RMS 0.004793698 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 = 0.000004960 at pt 1 Maximum DWI gradient std dev = 0.030971165 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 1.439644 0.005474 0.304862 2 1 0 1.804127 0.002074 1.317254 3 6 0 1.079545 1.205226 -0.253715 4 1 0 1.357214 2.128981 0.219408 5 1 0 0.885231 1.273177 -1.306450 6 6 0 1.042458 -1.210658 -0.249109 7 1 0 1.354115 -2.128103 0.216813 8 1 0 0.900797 -1.276890 -1.311609 9 6 0 -1.439643 0.005490 -0.304862 10 1 0 -1.804124 0.002095 -1.317256 11 6 0 -1.042473 -1.210648 0.249108 12 1 0 -1.354143 -2.128088 -0.216815 13 1 0 -0.900815 -1.276883 1.311608 14 6 0 -1.079531 1.205238 0.253716 15 1 0 -1.357189 2.128996 -0.219406 16 1 0 -0.885217 1.273186 1.306452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076010 0.000000 3 C 1.371527 2.107259 0.000000 4 H 2.126824 2.434899 1.074369 0.000000 5 H 2.123858 3.056780 1.072673 1.812019 0.000000 6 C 1.394137 2.122346 2.416174 3.387001 2.704095 7 H 2.137105 2.439495 3.377554 4.257087 3.756181 8 H 2.132555 3.059849 2.704070 3.761953 2.550120 9 C 2.943138 3.626750 2.790752 3.550562 2.831122 10 H 3.626749 4.467675 3.300635 4.108411 2.974625 11 C 2.764591 3.273341 3.254572 4.112481 3.507876 12 H 3.553797 4.106778 4.127370 5.066003 4.215532 13 H 2.852319 2.992068 3.540188 4.229835 4.067800 14 C 2.790751 3.300636 2.217904 2.606186 2.509786 15 H 3.550561 4.108411 2.606185 2.749644 2.634870 16 H 2.831123 2.974628 2.509787 2.634872 3.156223 6 7 8 9 10 6 C 0.000000 7 H 1.075137 0.000000 8 H 1.073946 1.807245 0.000000 9 C 2.764589 3.553794 2.852314 0.000000 10 H 3.273337 4.106773 2.992062 1.076010 0.000000 11 C 2.143632 2.566399 2.493296 1.394137 2.122346 12 H 2.566401 2.742753 2.647237 2.137105 2.439495 13 H 2.493298 2.647236 3.182306 2.132556 3.059849 14 C 3.254570 4.127367 3.540184 1.371527 2.107259 15 H 4.112479 5.066000 4.229831 2.126824 2.434899 16 H 3.507874 4.215529 4.067797 2.123858 3.056780 11 12 13 14 15 11 C 0.000000 12 H 1.075137 0.000000 13 H 1.073946 1.807244 0.000000 14 C 2.416174 3.377554 2.704071 0.000000 15 H 3.387001 4.257086 3.761954 1.074369 0.000000 16 H 2.704095 3.756181 2.550121 1.072673 1.812019 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): 4.5648968 3.6932199 2.3414012 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 228.0268518269 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: "H:\Year 3 Computational\Transition States\Tutorial\chair_irc_250.chk" B after Tr= 0.000000 0.000017 0.000000 Rot= 1.000000 0.000000 -0.000028 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.616682401 A.U. after 11 cycles NFock= 11 Conv=0.16D-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 -0.001282695 0.002653745 0.000137808 2 1 0.000081420 0.000090764 -0.000062681 3 6 -0.000223367 -0.001243069 0.001077539 4 1 -0.000240211 -0.000051210 0.000041702 5 1 -0.000649067 -0.000081897 0.000301274 6 6 -0.018978500 -0.001391289 0.003477812 7 1 -0.000396689 0.000098731 -0.000060407 8 1 0.000003567 -0.000075857 0.000099600 9 6 0.001282696 0.002653585 -0.000137638 10 1 -0.000081463 0.000090778 0.000062713 11 6 0.018978268 -0.001391253 -0.003477837 12 1 0.000396894 0.000098738 0.000060262 13 1 -0.000003449 -0.000075690 -0.000099613 14 6 0.000223248 -0.001242957 -0.001077533 15 1 0.000240226 -0.000051206 -0.000041721 16 1 0.000649122 -0.000081912 -0.000301280 ------------------------------------------------------------------- Cartesian Forces: Max 0.018978500 RMS 0.004012784 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000039303 Magnitude of corrector gradient = 0.0278533491 Magnitude of analytic gradient = 0.0278013806 Magnitude of difference = 0.0004509704 Angle between gradients (degrees)= 0.9224 Pt 1 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001423 at pt 31 Maximum DWI gradient std dev = 0.024284720 at pt 13 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 = 0.28346 NET REACTION COORDINATE UP TO THIS POINT = 0.28346 # 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 1.437128 0.010797 0.305192 2 1 0 1.805871 0.004092 1.316015 3 6 0 1.085619 1.202699 -0.253089 4 1 0 1.353236 2.128891 0.220787 5 1 0 0.870364 1.271362 -1.301163 6 6 0 1.010530 -1.213393 -0.243569 7 1 0 1.345752 -2.127011 0.215957 8 1 0 0.901108 -1.278822 -1.311271 9 6 0 -1.437127 0.010814 -0.305193 10 1 0 -1.805869 0.004114 -1.316016 11 6 0 -1.010545 -1.213383 0.243568 12 1 0 -1.345778 -2.126996 -0.215959 13 1 0 -0.901125 -1.278813 1.311270 14 6 0 -1.085605 1.202711 0.253090 15 1 0 -1.353211 2.128906 -0.220785 16 1 0 -0.870350 1.271370 1.301164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076001 0.000000 3 C 1.362302 2.101787 0.000000 4 H 2.121434 2.432935 1.074248 0.000000 5 H 2.119109 3.054630 1.072151 1.812416 0.000000 6 C 1.407752 2.132402 2.417278 3.391745 2.704100 7 H 2.141620 2.442015 3.372632 4.255911 3.751878 8 H 2.136208 3.060571 2.704022 3.763526 2.550389 9 C 2.938352 3.625658 2.790619 3.542461 2.811664 10 H 3.625657 4.469032 3.305619 4.105653 2.961142 11 C 2.737429 3.250321 3.236977 4.093748 3.478213 12 H 3.547720 4.101386 4.123098 5.058458 4.199736 13 H 2.853544 2.995613 3.542919 4.228918 4.057878 14 C 2.790618 3.305620 2.229446 2.608984 2.499246 15 H 3.542461 4.105653 2.608983 2.742233 2.616655 16 H 2.811664 2.961143 2.499247 2.616657 3.130845 6 7 8 9 10 6 C 0.000000 7 H 1.076214 0.000000 8 H 1.075286 1.802653 0.000000 9 C 2.737427 3.547719 2.853541 0.000000 10 H 3.250318 4.101384 2.995608 1.076001 0.000000 11 C 2.078954 2.527374 2.465000 1.407752 2.132402 12 H 2.527374 2.725965 2.639622 2.141620 2.442015 13 H 2.465001 2.639622 3.182100 2.136208 3.060571 14 C 3.236975 4.123096 3.542916 1.362302 2.101787 15 H 4.093746 5.058456 4.228915 2.121434 2.432935 16 H 3.478212 4.199735 4.057876 2.119109 3.054630 11 12 13 14 15 11 C 0.000000 12 H 1.076214 0.000000 13 H 1.075286 1.802653 0.000000 14 C 2.417278 3.372632 2.704022 0.000000 15 H 3.391745 4.255911 3.763526 1.074248 0.000000 16 H 2.704100 3.751877 2.550389 1.072151 1.812417 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): 4.5687332 3.7380546 2.3581938 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 228.5177836043 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.11D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Year 3 Computational\Transition States\Tutorial\chair_irc_250.chk" B after Tr= 0.000000 -0.000030 0.000000 Rot= 1.000000 0.000000 -0.000092 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.619866229 A.U. after 11 cycles NFock= 11 Conv=0.37D-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= 7.16D-02 1.28D-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= 4.37D-03 2.52D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.40D-05 1.44D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.01D-07 9.60D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.29D-09 7.26D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.01D-12 4.44D-07. 29 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.58D-14 2.32D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-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 -0.002046234 0.004930596 0.000429645 2 1 0.000118911 0.000162145 -0.000094149 3 6 0.009816051 -0.002218829 -0.000449301 4 1 -0.000149663 0.000046229 0.000108449 5 1 -0.001112807 -0.000147782 0.000364738 6 6 -0.026853820 -0.002878783 0.004131357 7 1 -0.000614018 0.000242835 -0.000152069 8 1 0.000173812 -0.000136435 0.000276017 9 6 0.002046179 0.004930611 -0.000429587 10 1 -0.000118938 0.000162154 0.000094161 11 6 0.026853917 -0.002878847 -0.004131434 12 1 0.000614031 0.000242754 0.000152031 13 1 -0.000173779 -0.000136423 -0.000275957 14 6 -0.009816124 -0.002218669 0.000449304 15 1 0.000149669 0.000046232 -0.000108448 16 1 0.001112812 -0.000147788 -0.000364757 ------------------------------------------------------------------- Cartesian Forces: Max 0.026853917 RMS 0.006050867 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 = 0.000006226 at pt 12 Maximum DWI gradient std dev = 0.019061802 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 = 0.31486 NET REACTION COORDINATE UP TO THIS POINT = 0.59832 # 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 1.435101 0.016485 0.305729 2 1 0 1.807625 0.006197 1.315071 3 6 0 1.099340 1.200290 -0.254200 4 1 0 1.353189 2.129291 0.221705 5 1 0 0.856271 1.269314 -1.296033 6 6 0 0.980851 -1.216656 -0.238953 7 1 0 1.338913 -2.125607 0.214683 8 1 0 0.903750 -1.280873 -1.310815 9 6 0 -1.435100 0.016501 -0.305729 10 1 0 -1.807623 0.006219 -1.315071 11 6 0 -0.980866 -1.216645 0.238952 12 1 0 -1.338938 -2.125592 -0.214685 13 1 0 -0.903767 -1.280864 1.310814 14 6 0 -1.099325 1.200302 0.254201 15 1 0 -1.353164 2.129306 -0.221703 16 1 0 -0.856256 1.269322 1.296034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075941 0.000000 3 C 1.351907 2.095265 0.000000 4 H 2.116062 2.430944 1.074228 0.000000 5 H 2.114301 3.052606 1.072037 1.813840 0.000000 6 C 1.422553 2.143342 2.419897 3.397970 2.704253 7 H 2.146182 2.444408 3.367319 4.254928 3.747091 8 H 2.139787 3.060852 2.703861 3.765612 2.550672 9 C 2.934611 3.625240 2.797749 3.537885 2.792959 10 H 3.625240 4.470757 3.316879 4.106075 2.948237 11 C 2.713294 3.229405 3.226768 4.079632 3.451267 12 H 3.543249 4.097016 4.124106 5.053911 4.184930 13 H 2.857204 3.001365 3.552159 4.231923 4.049295 14 C 2.797749 3.316880 2.256679 2.622767 2.496466 15 H 3.537884 4.106075 2.622766 2.742436 2.602955 16 H 2.792960 2.948239 2.496467 2.602956 3.106696 6 7 8 9 10 6 C 0.000000 7 H 1.077120 0.000000 8 H 1.076549 1.797244 0.000000 9 C 2.713292 3.543248 2.857201 0.000000 10 H 3.229402 4.097014 3.001361 1.075941 0.000000 11 C 2.019090 2.491621 2.440836 1.422553 2.143342 12 H 2.491621 2.712055 2.635280 2.146182 2.444408 13 H 2.440837 2.635281 3.184346 2.139787 3.060852 14 C 3.226766 4.124105 3.552157 1.351907 2.095265 15 H 4.079630 5.053909 4.231920 2.116062 2.430944 16 H 3.451265 4.184929 4.049294 2.114301 3.052606 11 12 13 14 15 11 C 0.000000 12 H 1.077120 0.000000 13 H 1.076549 1.797244 0.000000 14 C 2.419897 3.367319 2.703861 0.000000 15 H 3.397970 4.254928 3.765612 1.074228 0.000000 16 H 2.704253 3.747091 2.550672 1.072037 1.813840 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): 4.5694669 3.7650465 2.3676755 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 228.8218777892 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: "H:\Year 3 Computational\Transition States\Tutorial\chair_irc_250.chk" B after Tr= 0.000000 -0.000008 0.000000 Rot= 1.000000 0.000000 -0.000080 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724439. 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) = -231.624454861 A.U. after 10 cycles NFock= 10 Conv=0.10D-07 -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=4700859. 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= 6.83D-02 1.18D-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= 3.99D-03 2.36D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.88D-05 1.28D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.72D-07 9.85D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.23D-09 6.73D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.49D-12 3.86D-07. 29 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.35D-14 2.08D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-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 -0.002160699 0.005753309 0.000991838 2 1 0.000217298 0.000191735 -0.000099818 3 6 0.017637191 -0.001931601 -0.002232761 4 1 0.000301484 -0.000009053 -0.000013490 5 1 -0.001208915 -0.000225659 0.000739923 6 6 -0.034675877 -0.003849434 0.005312236 7 1 -0.000738856 0.000251498 -0.000163102 8 1 0.000143532 -0.000180802 0.000352647 9 6 0.002160650 0.005753339 -0.000991804 10 1 -0.000217320 0.000191743 0.000099826 11 6 0.034675952 -0.003849718 -0.005312265 12 1 0.000738884 0.000251491 0.000163101 13 1 -0.000143509 -0.000180789 -0.000352649 14 6 -0.017637251 -0.001931346 0.002232754 15 1 -0.000301482 -0.000009044 0.000013490 16 1 0.001208919 -0.000225668 -0.000739926 ------------------------------------------------------------------- Cartesian Forces: Max 0.034675952 RMS 0.008182952 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 = 0.000013295 at pt 14 Maximum DWI gradient std dev = 0.011515858 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 = 0.31776 NET REACTION COORDINATE UP TO THIS POINT = 0.91608 # 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 1.433348 0.021237 0.306575 2 1 0 1.810225 0.007720 1.314184 3 6 0 1.115173 1.198705 -0.256131 4 1 0 1.358447 2.129682 0.221164 5 1 0 0.844537 1.267384 -1.290751 6 6 0 0.951825 -1.219797 -0.234300 7 1 0 1.331479 -2.124089 0.213534 8 1 0 0.904369 -1.282683 -1.309221 9 6 0 -1.433348 0.021253 -0.306575 10 1 0 -1.810223 0.007742 -1.314185 11 6 0 -0.951840 -1.219787 0.234299 12 1 0 -1.331504 -2.124074 -0.213537 13 1 0 -0.904386 -1.282674 1.309220 14 6 0 -1.115159 1.198717 0.256132 15 1 0 -1.358421 2.129698 -0.221162 16 1 0 -0.844523 1.267392 1.290752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075869 0.000000 3 C 1.343244 2.089840 0.000000 4 H 2.111504 2.429304 1.074109 0.000000 5 H 2.109747 3.050408 1.071634 1.814813 0.000000 6 C 1.436863 2.154403 2.424110 3.404673 2.704380 7 H 2.149757 2.446475 3.362786 4.253863 3.741935 8 H 2.142620 3.060714 2.703835 3.767293 2.550836 9 C 2.931536 3.625991 2.807828 3.538092 2.776726 10 H 3.625990 4.473921 3.331038 4.111009 2.938537 11 C 2.689700 3.209662 3.219032 4.068973 3.426188 12 H 3.537977 4.092546 4.126609 5.051657 4.171035 13 H 2.858405 3.005703 3.561767 4.236562 4.039973 14 C 2.807827 3.331038 2.288404 2.643226 2.497593 15 H 3.538092 4.111009 2.643225 2.752639 2.596273 16 H 2.776726 2.938538 2.497593 2.596274 3.084977 6 7 8 9 10 6 C 0.000000 7 H 1.078163 0.000000 8 H 1.077805 1.791416 0.000000 9 C 2.689699 3.537976 2.858403 0.000000 10 H 3.209660 4.092545 3.005700 1.075869 0.000000 11 C 1.960491 2.455960 2.414937 1.436863 2.154403 12 H 2.455960 2.697011 2.628230 2.149757 2.446475 13 H 2.414938 2.628230 3.182425 2.142621 3.060714 14 C 3.219030 4.126608 3.561765 1.343244 2.089840 15 H 4.068971 5.051655 4.236559 2.111504 2.429304 16 H 3.426187 4.171034 4.039971 2.109747 3.050408 11 12 13 14 15 11 C 0.000000 12 H 1.078163 0.000000 13 H 1.077805 1.791416 0.000000 14 C 2.424110 3.362786 2.703835 0.000000 15 H 3.404673 4.253863 3.767293 1.074109 0.000000 16 H 2.704380 3.741935 2.550836 1.071634 1.814813 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): 4.5682707 3.7852003 2.3740199 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 229.0532869830 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: "H:\Year 3 Computational\Transition States\Tutorial\chair_irc_250.chk" B after Tr= 0.000000 -0.000012 0.000000 Rot= 1.000000 0.000000 -0.000095 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.630203500 A.U. after 11 cycles NFock= 11 Conv=0.35D-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=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= 6.49D-02 1.08D-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= 3.60D-03 2.20D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.34D-05 1.09D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.43D-07 9.69D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.18D-09 6.22D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.20D-12 3.42D-07. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.26D-14 1.91D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-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 -0.002344019 0.005536562 0.001429081 2 1 0.000346598 0.000140863 -0.000116324 3 6 0.022667138 -0.001442696 -0.003371400 4 1 0.000928008 0.000026052 -0.000164130 5 1 -0.001160790 -0.000220008 0.000802598 6 6 -0.039636351 -0.004129369 0.006415348 7 1 -0.000997003 0.000273846 -0.000148386 8 1 -0.000106701 -0.000185243 0.000449482 9 6 0.002343978 0.005536586 -0.001429050 10 1 -0.000346618 0.000140872 0.000116331 11 6 0.039636421 -0.004129728 -0.006415375 12 1 0.000997020 0.000273837 0.000148387 13 1 0.000106720 -0.000185235 -0.000449485 14 6 -0.022667187 -0.001442388 0.003371392 15 1 -0.000928005 0.000026067 0.000164130 16 1 0.001160791 -0.000220017 -0.000802599 ------------------------------------------------------------------- Cartesian Forces: Max 0.039636421 RMS 0.009572338 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 = 0.000013600 at pt 28 Maximum DWI gradient std dev = 0.008239244 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 = 0.31813 NET REACTION COORDINATE UP TO THIS POINT = 1.23422 # 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 1.431629 0.024988 0.307624 2 1 0 1.813641 0.008440 1.313189 3 6 0 1.132043 1.197757 -0.258563 4 1 0 1.368770 2.130104 0.219200 5 1 0 0.835096 1.265872 -1.285626 6 6 0 0.923314 -1.222575 -0.229473 7 1 0 1.322367 -2.122507 0.212761 8 1 0 0.902250 -1.284187 -1.306528 9 6 0 -1.431628 0.025004 -0.307624 10 1 0 -1.813639 0.008462 -1.313189 11 6 0 -0.923329 -1.222565 0.229472 12 1 0 -1.322392 -2.122492 -0.212763 13 1 0 -0.902266 -1.284178 1.306527 14 6 0 -1.132029 1.197769 0.258564 15 1 0 -1.368744 2.130119 -0.219198 16 1 0 -0.835082 1.265880 1.285627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075810 0.000000 3 C 1.336304 2.085534 0.000000 4 H 2.107910 2.428205 1.074043 0.000000 5 H 2.105728 3.048364 1.071296 1.815545 0.000000 6 C 1.450266 2.165153 2.429490 3.411773 2.704739 7 H 2.152364 2.448107 3.358947 4.252869 3.736805 8 H 2.144683 3.060137 2.703901 3.768669 2.551028 9 C 2.928613 3.627545 2.819604 3.542770 2.763020 10 H 3.627544 4.478283 3.347193 4.120353 2.932173 11 C 2.666143 3.190739 3.212583 4.061307 3.402925 12 H 3.530879 4.087066 4.129214 5.051091 4.157740 13 H 2.856359 3.007832 3.570423 4.242311 4.029943 14 C 2.819604 3.347194 2.322378 2.669230 2.501748 15 H 3.542769 4.120353 2.669230 2.772396 2.596364 16 H 2.763020 2.932174 2.501748 2.596365 3.066078 6 7 8 9 10 6 C 0.000000 7 H 1.079209 0.000000 8 H 1.079022 1.785363 0.000000 9 C 2.666142 3.530878 2.856357 0.000000 10 H 3.190738 4.087064 3.007829 1.075810 0.000000 11 C 1.902819 2.419365 2.386594 1.450265 2.165153 12 H 2.419365 2.678773 2.616890 2.152364 2.448107 13 H 2.386595 2.616890 3.175584 2.144683 3.060137 14 C 3.212582 4.129213 3.570421 1.336304 2.085534 15 H 4.061305 5.051090 4.242309 2.107910 2.428205 16 H 3.402924 4.157740 4.029942 2.105728 3.048364 11 12 13 14 15 11 C 0.000000 12 H 1.079209 0.000000 13 H 1.079022 1.785363 0.000000 14 C 2.429490 3.358947 2.703901 0.000000 15 H 3.411773 4.252869 3.768669 1.074043 0.000000 16 H 2.704738 3.736805 2.551028 1.071296 1.815545 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): 4.5663481 3.8009982 2.3784460 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 229.2521117579 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: "H:\Year 3 Computational\Transition States\Tutorial\chair_irc_250.chk" B after Tr= 0.000000 -0.000012 0.000000 Rot= 1.000000 0.000000 -0.000115 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.636605725 A.U. after 11 cycles NFock= 11 Conv=0.28D-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=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= 6.18D-02 9.70D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.24D-03 2.05D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.82D-05 8.99D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.16D-07 8.74D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.12D-09 5.52D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.05D-12 3.12D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.29D-14 2.20D-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 -0.002599805 0.004505410 0.001760428 2 1 0.000471743 0.000032817 -0.000144014 3 6 0.025274431 -0.000788350 -0.004142171 4 1 0.001626661 0.000041150 -0.000346599 5 1 -0.000954550 -0.000161224 0.000793762 6 6 -0.041484673 -0.003741520 0.007159200 7 1 -0.001296616 0.000270518 -0.000093860 8 1 -0.000483505 -0.000158788 0.000553432 9 6 0.002599764 0.004505425 -0.001760399 10 1 -0.000471762 0.000032827 0.000144020 11 6 0.041484737 -0.003741913 -0.007159227 12 1 0.001296629 0.000270506 0.000093862 13 1 0.000483522 -0.000158785 -0.000553435 14 6 -0.025274469 -0.000788016 0.004142163 15 1 -0.001626658 0.000041173 0.000346599 16 1 0.000954550 -0.000161232 -0.000793763 ------------------------------------------------------------------- Cartesian Forces: Max 0.041484737 RMS 0.010165048 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 = 0.000011853 at pt 19 Maximum DWI gradient std dev = 0.006135496 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 = 0.31818 NET REACTION COORDINATE UP TO THIS POINT = 1.55240 # 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 1.429779 0.027746 0.308828 2 1 0 1.817872 0.008157 1.311967 3 6 0 1.149553 1.197302 -0.261355 4 1 0 1.384398 2.130429 0.215781 5 1 0 0.828040 1.264998 -1.280745 6 6 0 0.895362 -1.224843 -0.224461 7 1 0 1.311186 -2.120953 0.212468 8 1 0 0.897095 -1.285328 -1.302891 9 6 0 -1.429779 0.027762 -0.308828 10 1 0 -1.817870 0.008179 -1.311968 11 6 0 -0.895377 -1.224833 0.224460 12 1 0 -1.311211 -2.120938 -0.212471 13 1 0 -0.897111 -1.285320 1.302890 14 6 0 -1.149539 1.197314 0.261356 15 1 0 -1.384372 2.130444 -0.215779 16 1 0 -0.828025 1.265006 1.280747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075773 0.000000 3 C 1.330975 2.082320 0.000000 4 H 2.105229 2.427666 1.074028 0.000000 5 H 2.102290 3.046568 1.071032 1.816066 0.000000 6 C 1.462525 2.175299 2.435725 3.419184 2.705472 7 H 2.154126 2.449232 3.355808 4.252013 3.731995 8 H 2.146056 3.059153 2.704068 3.769778 2.551357 9 C 2.925504 3.629682 2.832495 3.551902 2.751930 10 H 3.629682 4.483710 3.365026 4.134305 2.929404 11 C 2.642427 3.172483 3.206944 4.056504 3.381577 12 H 3.521594 4.080210 4.131400 5.052111 4.145138 13 H 2.850740 3.007373 3.577584 4.249050 4.019383 14 C 2.832495 3.365027 2.357764 2.700669 2.508680 15 H 3.551901 4.134305 2.700669 2.802202 2.603443 16 H 2.751930 2.929405 2.508680 2.603445 3.050212 6 7 8 9 10 6 C 0.000000 7 H 1.080199 0.000000 8 H 1.080127 1.779341 0.000000 9 C 2.642426 3.521593 2.850739 0.000000 10 H 3.172482 4.080209 3.007371 1.075773 0.000000 11 C 1.846151 2.381616 2.355720 1.462524 2.175299 12 H 2.381616 2.656603 2.600745 2.154126 2.449232 13 H 2.355720 2.600746 3.163744 2.146056 3.059153 14 C 3.206943 4.131399 3.577582 1.330975 2.082320 15 H 4.056503 5.052110 4.249048 2.105229 2.427666 16 H 3.381577 4.145137 4.019382 2.102290 3.046568 11 12 13 14 15 11 C 0.000000 12 H 1.080199 0.000000 13 H 1.080127 1.779341 0.000000 14 C 2.435725 3.355808 2.704068 0.000000 15 H 3.419183 4.252013 3.769778 1.074028 0.000000 16 H 2.705471 3.731995 2.551357 1.071033 1.816066 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): 4.5644709 3.8132825 2.3814822 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 229.4382779195 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: "H:\Year 3 Computational\Transition States\Tutorial\chair_irc_250.chk" B after Tr= 0.000000 -0.000017 0.000000 Rot= 1.000000 0.000000 -0.000139 0.000000 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.643203763 A.U. after 11 cycles NFock= 11 Conv=0.22D-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=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= 5.92D-02 8.70D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.95D-03 1.92D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.37D-05 8.08D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.92D-07 7.66D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.04D-09 5.84D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.78D-12 3.04D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.24D-14 2.29D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-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 -0.002880627 0.003177115 0.001930845 2 1 0.000569642 -0.000105478 -0.000179284 3 6 0.026157730 -0.000263561 -0.004551490 4 1 0.002298774 0.000023547 -0.000524251 5 1 -0.000660317 -0.000063688 0.000735762 6 6 -0.040455526 -0.002903004 0.007391401 7 1 -0.001544732 0.000246953 -0.000028237 8 1 -0.000848045 -0.000111870 0.000616786 9 6 0.002880582 0.003177121 -0.001930818 10 1 -0.000569660 -0.000105467 0.000179289 11 6 0.040455590 -0.002903396 -0.007391426 12 1 0.001544742 0.000246938 0.000028240 13 1 0.000848061 -0.000111873 -0.000616789 14 6 -0.026157759 -0.000263220 0.004551483 15 1 -0.002298773 0.000023578 0.000524251 16 1 0.000660318 -0.000063693 -0.000735762 ------------------------------------------------------------------- Cartesian Forces: Max 0.040455590 RMS 0.010077442 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= -0.0027741744 Current lowest Hessian eigenvalue = 0.0003201369 Pt 6 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000010043 at pt 33 Maximum DWI gradient std dev = 0.004994317 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 = 0.31818 NET REACTION COORDINATE UP TO THIS POINT = 1.87057 # 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 1.427709 0.029609 0.310138 2 1 0 1.822889 0.006716 1.310423 3 6 0 1.167732 1.197156 -0.264428 4 1 0 1.405676 2.130448 0.210914 5 1 0 0.823437 1.264958 -1.276145 6 6 0 0.868227 -1.226503 -0.219361 7 1 0 1.298069 -2.119472 0.212618 8 1 0 0.889174 -1.286040 -1.298600 9 6 0 -1.427709 0.029625 -0.310138 10 1 0 -1.822888 0.006738 -1.310423 11 6 0 -0.868241 -1.226493 0.219360 12 1 0 -1.298093 -2.119457 -0.212620 13 1 0 -0.889189 -1.286031 1.298599 14 6 0 -1.167718 1.197169 0.264429 15 1 0 -1.405651 2.130464 -0.210912 16 1 0 -0.823423 1.264965 1.276147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075761 0.000000 3 C 1.326982 2.080032 0.000000 4 H 2.103297 2.427596 1.074058 0.000000 5 H 2.099411 3.045063 1.070844 1.816431 0.000000 6 C 1.473501 2.184593 2.442510 3.426822 2.706691 7 H 2.155195 2.449753 3.353294 4.251282 3.727741 8 H 2.146856 3.057784 2.704324 3.770649 2.551943 9 C 2.922012 3.632235 2.846319 3.565533 2.743515 10 H 3.632234 4.490047 3.384525 4.153100 2.930414 11 C 2.618668 3.154902 3.202080 4.054606 3.362386 12 H 3.510236 4.071953 4.133147 5.054844 4.133550 13 H 2.841827 3.004448 3.583323 4.256971 4.008733 14 C 2.846319 3.384525 2.394581 2.737925 2.518465 15 H 3.565532 4.153100 2.737924 2.842798 2.617758 16 H 2.743515 2.930415 2.518465 2.617760 3.037490 6 7 8 9 10 6 C 0.000000 7 H 1.081094 0.000000 8 H 1.081082 1.773578 0.000000 9 C 2.618667 3.510236 2.841826 0.000000 10 H 3.154901 4.071952 3.004446 1.075761 0.000000 11 C 1.791033 2.343151 2.322984 1.473501 2.184593 12 H 2.343151 2.630757 2.580324 2.155195 2.449753 13 H 2.322984 2.580325 3.147700 2.146856 3.057784 14 C 3.202079 4.133146 3.583321 1.326982 2.080032 15 H 4.054605 5.054842 4.256969 2.103297 2.427597 16 H 3.362385 4.133550 4.008732 2.099411 3.045063 11 12 13 14 15 11 C 0.000000 12 H 1.081094 0.000000 13 H 1.081082 1.773579 0.000000 14 C 2.442510 3.353294 2.704324 0.000000 15 H 3.426822 4.251282 3.770649 1.074058 0.000000 16 H 2.706690 3.727741 2.551943 1.070844 1.816431 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): 4.5633147 3.8216543 2.3831974 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 229.6180867413 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: "H:\Year 3 Computational\Transition States\Tutorial\chair_irc_250.chk" B after Tr= 0.000000 -0.000028 0.000000 Rot= 1.000000 0.000000 -0.000164 0.000000 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.649622787 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=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= 5.69D-02 7.80D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.70D-03 1.81D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.97D-05 7.43D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.71D-07 6.69D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.57D-10 6.33D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.40D-12 2.74D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.07D-14 2.07D-08. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 296 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003075104 0.001895683 0.001938021 2 1 0.000629606 -0.000247576 -0.000216267 3 6 0.025907564 0.000012101 -0.004645813 4 1 0.002868398 -0.000035137 -0.000670467 5 1 -0.000333604 0.000053487 0.000651587 6 6 -0.036910486 -0.001841666 0.007024027 7 1 -0.001660887 0.000214253 0.000021440 8 1 -0.001095267 -0.000051144 0.000617629 9 6 0.003075056 0.001895682 -0.001937997 10 1 -0.000629624 -0.000247565 0.000216272 11 6 0.036910550 -0.001842028 -0.007024051 12 1 0.001660894 0.000214237 -0.000021437 13 1 0.001095282 -0.000051150 -0.000617631 14 6 -0.025907588 0.000012437 0.004645807 15 1 -0.002868398 -0.000035100 0.000670466 16 1 0.000333606 0.000053486 -0.000651587 ------------------------------------------------------------------- Cartesian Forces: Max 0.036910550 RMS 0.009440202 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 = 0.000008676 at pt 29 Maximum DWI gradient std dev = 0.004297032 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 = 0.31816 NET REACTION COORDINATE UP TO THIS POINT = 2.18874 # 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 1.425403 0.030693 0.311515 2 1 0 1.828685 0.003981 1.308474 3 6 0 1.186893 1.197141 -0.267754 4 1 0 1.433158 2.129861 0.204606 5 1 0 0.821437 1.265939 -1.271827 6 6 0 0.842369 -1.227480 -0.214363 7 1 0 1.283564 -2.118050 0.213036 8 1 0 0.879111 -1.286206 -1.294016 9 6 0 -1.425402 0.030709 -0.311516 10 1 0 -1.828684 0.004003 -1.308474 11 6 0 -0.842384 -1.227471 0.214362 12 1 0 -1.283589 -2.118035 -0.213038 13 1 0 -0.879126 -1.286197 1.294015 14 6 0 -1.186879 1.197154 0.267755 15 1 0 -1.433132 2.129877 -0.204604 16 1 0 -0.821423 1.265947 1.271828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075768 0.000000 3 C 1.324025 2.078467 0.000000 4 H 2.101903 2.427825 1.074121 0.000000 5 H 2.097041 3.043853 1.070726 1.816705 0.000000 6 C 1.483063 2.192794 2.449558 3.434575 2.708470 7 H 2.155670 2.449522 3.351268 4.250553 3.724213 8 H 2.147182 3.056015 2.704618 3.771253 2.552893 9 C 2.918091 3.635130 2.861217 3.583878 2.737933 10 H 3.635129 4.497196 3.405934 4.177116 2.935467 11 C 2.595240 3.138178 3.198303 4.055843 3.345766 12 H 3.497259 4.062536 4.134812 5.059621 4.123524 13 H 2.830258 2.999502 3.588109 4.266489 3.998607 14 C 2.861217 3.405934 2.433426 2.781820 2.531477 15 H 3.583877 4.177115 2.781819 2.895353 2.639780 16 H 2.737933 2.935468 2.531478 2.639781 3.028064 6 7 8 9 10 6 C 0.000000 7 H 1.081868 0.000000 8 H 1.081873 1.768263 0.000000 9 C 2.595239 3.497259 2.830256 0.000000 10 H 3.138177 4.062535 2.999500 1.075768 0.000000 11 C 1.738446 2.304948 2.289584 1.483063 2.192794 12 H 2.304948 2.602271 2.556897 2.155670 2.449522 13 H 2.289585 2.556897 3.128786 2.147182 3.056015 14 C 3.198302 4.134811 3.588108 1.324025 2.078467 15 H 4.055841 5.059619 4.266487 2.101903 2.427825 16 H 3.345765 4.123523 3.998606 2.097041 3.043853 11 12 13 14 15 11 C 0.000000 12 H 1.081868 0.000000 13 H 1.081873 1.768263 0.000000 14 C 2.449558 3.351268 2.704618 0.000000 15 H 3.434575 4.250553 3.771253 1.074121 0.000000 16 H 2.708469 3.724213 2.552893 1.070726 1.816705 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): 4.5634731 3.8246951 2.3832817 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 229.7850441108 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: "H:\Year 3 Computational\Transition States\Tutorial\chair_irc_250.chk" B after Tr= 0.000000 -0.000044 0.000000 Rot= 1.000000 0.000000 -0.000188 0.000000 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724395. 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) = -231.655559373 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=4700802. 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= 5.51D-02 7.03D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.50D-03 1.71D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.64D-05 6.96D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.52D-07 6.34D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.73D-10 6.34D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.01D-12 2.85D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.86D-14 1.74D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 296 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003043873 0.000839539 0.001804360 2 1 0.000648313 -0.000371813 -0.000247135 3 6 0.024922713 0.000042462 -0.004481110 4 1 0.003280407 -0.000135321 -0.000768547 5 1 -0.000008481 0.000172180 0.000555537 6 6 -0.031225801 -0.000749058 0.006041766 7 1 -0.001597404 0.000182192 0.000036557 8 1 -0.001170435 0.000019800 0.000550691 9 6 0.003043825 0.000839533 -0.001804339 10 1 -0.000648330 -0.000371802 0.000247139 11 6 0.031225867 -0.000749366 -0.006041789 12 1 0.001597410 0.000182176 -0.000036553 13 1 0.001170449 0.000019792 -0.000550693 14 6 -0.024922734 0.000042784 0.004481105 15 1 -0.003280410 -0.000135280 0.000768546 16 1 0.000008485 0.000172183 -0.000555538 ------------------------------------------------------------------- Cartesian Forces: Max 0.031225867 RMS 0.008374452 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 = 0.000007702 at pt 29 Maximum DWI gradient std dev = 0.004168437 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 = 0.31811 NET REACTION COORDINATE UP TO THIS POINT = 2.50685 # 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 1.422959 0.031103 0.312926 2 1 0 1.835286 -0.000193 1.306065 3 6 0 1.207594 1.197088 -0.271337 4 1 0 1.467674 2.128252 0.196863 5 1 0 0.822413 1.268150 -1.267791 6 6 0 0.818564 -1.227706 -0.209767 7 1 0 1.268634 -2.116629 0.213407 8 1 0 0.867804 -1.285621 -1.289587 9 6 0 -1.422958 0.031119 -0.312926 10 1 0 -1.835286 -0.000171 -1.306065 11 6 0 -0.818579 -1.227697 0.209766 12 1 0 -1.268659 -2.116614 -0.213409 13 1 0 -0.867820 -1.285613 1.289586 14 6 0 -1.207580 1.197101 0.271338 15 1 0 -1.467648 2.128269 -0.196861 16 1 0 -0.822399 1.268157 1.267793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075788 0.000000 3 C 1.321842 2.077420 0.000000 4 H 2.100835 2.428116 1.074207 0.000000 5 H 2.095139 3.042917 1.070671 1.816962 0.000000 6 C 1.491006 2.199603 2.456574 3.442259 2.710853 7 H 2.155568 2.448325 3.349541 4.249577 3.721530 8 H 2.147092 3.053810 2.704835 3.771460 2.554267 9 C 2.913920 3.638443 2.877675 3.607437 2.735636 10 H 3.638443 4.505144 3.429753 4.206961 2.945075 11 C 2.572879 3.122761 3.196313 4.060728 3.332458 12 H 3.483464 4.052470 4.137125 5.067024 4.115936 13 H 2.816961 2.993219 3.592718 4.278206 3.989833 14 C 2.877675 3.429754 2.475390 2.833649 2.548497 15 H 3.607436 4.206961 2.833649 2.961610 2.670408 16 H 2.735636 2.945075 2.548497 2.670409 3.022349 6 7 8 9 10 6 C 0.000000 7 H 1.082508 0.000000 8 H 1.082492 1.763584 0.000000 9 C 2.572879 3.483463 2.816960 0.000000 10 H 3.122760 4.052469 2.993217 1.075788 0.000000 11 C 1.690043 2.268628 2.257277 1.491006 2.199603 12 H 2.268628 2.572941 2.532426 2.155568 2.448325 13 H 2.257278 2.532427 3.108781 2.147092 3.053810 14 C 3.196312 4.137124 3.592717 1.321842 2.077420 15 H 4.060727 5.067023 4.278205 2.100835 2.428117 16 H 3.332458 4.115936 3.989832 2.095139 3.042917 11 12 13 14 15 11 C 0.000000 12 H 1.082508 0.000000 13 H 1.082492 1.763584 0.000000 14 C 2.456574 3.349540 2.704835 0.000000 15 H 3.442258 4.249577 3.771460 1.074206 0.000000 16 H 2.710853 3.721530 2.554267 1.070671 1.816962 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): 4.5654827 3.8198060 2.3809892 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 229.9160749862 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: "H:\Year 3 Computational\Transition States\Tutorial\chair_irc_250.chk" B after Tr= 0.000000 -0.000064 0.000000 Rot= 1.000000 0.000000 -0.000210 0.000000 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724371. 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) = -231.660783451 A.U. after 11 cycles NFock= 11 Conv=0.19D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700780. 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= 5.37D-02 6.38D-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= 2.33D-03 1.61D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.37D-05 7.19D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.37D-07 5.76D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.97D-10 5.86D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.65D-12 2.86D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.64D-14 1.42D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 296 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002641450 0.000085838 0.001558744 2 1 0.000626681 -0.000460461 -0.000262868 3 6 0.023437101 -0.000101471 -0.004104812 4 1 0.003490168 -0.000270165 -0.000809236 5 1 0.000297967 0.000275616 0.000453975 6 6 -0.023928028 0.000217975 0.004529048 7 1 -0.001347865 0.000155072 0.000008994 8 1 -0.001068000 0.000097546 0.000423753 9 6 0.002641406 0.000085832 -0.001558725 10 1 -0.000626697 -0.000460451 0.000262872 11 6 0.023928094 0.000217740 -0.004529069 12 1 0.001347869 0.000155059 -0.000008990 13 1 0.001068013 0.000097539 -0.000423754 14 6 -0.023437123 -0.000101169 0.004104808 15 1 -0.003490174 -0.000270122 0.000809236 16 1 -0.000297962 0.000275622 -0.000453976 ------------------------------------------------------------------- Cartesian Forces: Max 0.023928094 RMS 0.007029131 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 = 0.000006580 at pt 28 Maximum DWI gradient std dev = 0.004735560 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 = 0.31796 NET REACTION COORDINATE UP TO THIS POINT = 2.82481 # 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 1.420698 0.030935 0.314321 2 1 0 1.842709 -0.005907 1.303219 3 6 0 1.230519 1.196841 -0.275177 4 1 0 1.510040 2.125099 0.187788 5 1 0 0.827124 1.271795 -1.264115 6 6 0 0.798084 -1.227117 -0.206021 7 1 0 1.254762 -2.115135 0.213218 8 1 0 0.856455 -1.283959 -1.285889 9 6 0 -1.420698 0.030951 -0.314322 10 1 0 -1.842708 -0.005884 -1.303219 11 6 0 -0.798098 -1.227108 0.206020 12 1 0 -1.254787 -2.115121 -0.213220 13 1 0 -0.856470 -1.283950 1.285888 14 6 0 -1.230505 1.196854 0.275178 15 1 0 -1.510015 2.125117 -0.187786 16 1 0 -0.827109 1.271803 1.264116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075810 0.000000 3 C 1.320232 2.076706 0.000000 4 H 2.099885 2.428176 1.074305 0.000000 5 H 2.093688 3.042226 1.070675 1.817285 0.000000 6 C 1.497030 2.204632 2.463200 3.449539 2.713847 7 H 2.154848 2.445941 3.347880 4.247988 3.719770 8 H 2.146623 3.051163 2.704779 3.771018 2.556015 9 C 2.910107 3.642474 2.896512 3.636866 2.737609 10 H 3.642474 4.513958 3.456609 4.243243 2.960067 11 C 2.552932 3.109508 3.197244 4.070028 3.323727 12 H 3.470169 4.042629 4.141216 5.077848 4.112169 13 H 2.803277 2.986514 3.598162 4.292763 3.983571 14 C 2.896512 3.456609 2.521811 2.894800 2.570773 15 H 3.636865 4.243243 2.894799 3.043319 2.710878 16 H 2.737609 2.960068 2.570774 2.710879 3.021331 6 7 8 9 10 6 C 0.000000 7 H 1.083002 0.000000 8 H 1.082937 1.759780 0.000000 9 C 2.552931 3.470169 2.803276 0.000000 10 H 3.109507 4.042629 2.986512 1.075810 0.000000 11 C 1.648507 2.236712 2.228581 1.497030 2.204632 12 H 2.236712 2.545523 2.509739 2.154848 2.445941 13 H 2.228581 2.509739 3.090008 2.146623 3.051163 14 C 3.197243 4.141216 3.598161 1.320232 2.076706 15 H 4.070027 5.077847 4.292762 2.099885 2.428176 16 H 3.323727 4.112168 3.983571 2.093688 3.042226 11 12 13 14 15 11 C 0.000000 12 H 1.083002 0.000000 13 H 1.082937 1.759780 0.000000 14 C 2.463199 3.347880 2.704779 0.000000 15 H 3.449539 4.247988 3.771018 1.074305 0.000000 16 H 2.713847 3.719769 2.556015 1.070675 1.817285 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): 4.5698050 3.8030926 2.3750746 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 229.9658437721 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: "H:\Year 3 Computational\Transition States\Tutorial\chair_irc_250.chk" B after Tr= 0.000000 -0.000084 0.000000 Rot= 1.000000 0.000000 -0.000226 0.000000 Ang= -0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724369. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.665175558 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=4700776. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.25D-02 5.84D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.21D-03 1.53D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.15D-05 7.40D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.24D-07 5.03D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.27D-10 5.16D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.30D-12 2.72D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.45D-14 1.30D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 295 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001761854 -0.000343352 0.001231693 2 1 0.000570144 -0.000499072 -0.000254312 3 6 0.021586594 -0.000318246 -0.003554492 4 1 0.003459635 -0.000422016 -0.000788340 5 1 0.000573624 0.000346792 0.000347863 6 6 -0.016021977 0.000928942 0.002735351 7 1 -0.000961364 0.000131899 -0.000056958 8 1 -0.000831980 0.000174969 0.000260486 9 6 0.001761817 -0.000343352 -0.001231676 10 1 -0.000570159 -0.000499064 0.000254315 11 6 0.016022040 0.000928787 -0.002735369 12 1 0.000961367 0.000131890 0.000056961 13 1 0.000831991 0.000174963 -0.000260487 14 6 -0.021586617 -0.000317968 0.003554489 15 1 -0.003459644 -0.000421974 0.000788339 16 1 -0.000573618 0.000346801 -0.000347864 ------------------------------------------------------------------- Cartesian Forces: Max 0.021586617 RMS 0.005642913 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 = 0.000004713 at pt 33 Maximum DWI gradient std dev = 0.005942560 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 = 0.31766 NET REACTION COORDINATE UP TO THIS POINT = 3.14247 # 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 1.419307 0.030309 0.315608 2 1 0 1.850806 -0.013004 1.300156 3 6 0 1.256009 1.196277 -0.279170 4 1 0 1.559731 2.119956 0.177875 5 1 0 0.836585 1.276892 -1.261036 6 6 0 0.782505 -1.225721 -0.203653 7 1 0 1.243828 -2.113547 0.211793 8 1 0 0.846497 -1.280853 -1.283574 9 6 0 -1.419306 0.030325 -0.315608 10 1 0 -1.850806 -0.012981 -1.300156 11 6 0 -0.782520 -1.225712 0.203652 12 1 0 -1.243853 -2.113533 -0.211795 13 1 0 -0.846512 -1.280844 1.283573 14 6 0 -1.255995 1.196291 0.279171 15 1 0 -1.559706 2.119974 -0.177873 16 1 0 -0.836570 1.276900 1.261037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075827 0.000000 3 C 1.319056 2.076154 0.000000 4 H 2.098884 2.427706 1.074393 0.000000 5 H 2.092687 3.041740 1.070736 1.817735 0.000000 6 C 1.500919 2.207576 2.469004 3.455893 2.717362 7 H 2.153529 2.442384 3.346061 4.245408 3.718891 8 H 2.145842 3.048235 2.704200 3.769620 2.557863 9 C 2.907947 3.647767 2.918575 3.672158 2.745325 10 H 3.647767 4.523666 3.486691 4.285529 2.981170 11 C 2.537353 3.099579 3.202303 4.084152 3.321121 12 H 3.459281 4.034245 4.148335 5.092578 4.113892 13 H 2.791060 2.980473 3.605397 4.310222 3.981189 14 C 2.918575 3.486691 2.573307 2.965085 2.599543 15 H 3.672157 4.285529 2.965085 3.139656 2.761564 16 H 2.745325 2.981170 2.599544 2.761566 3.026599 6 7 8 9 10 6 C 0.000000 7 H 1.083351 0.000000 8 H 1.083219 1.757092 0.000000 9 C 2.537353 3.459281 2.791059 0.000000 10 H 3.099578 4.034244 2.980472 1.075827 0.000000 11 C 1.617158 2.212330 2.206485 1.500919 2.207576 12 H 2.212330 2.523486 2.492314 2.153529 2.442384 13 H 2.206486 2.492314 3.075146 2.145842 3.048235 14 C 3.202303 4.148335 3.605396 1.319056 2.076154 15 H 4.084151 5.092577 4.310221 2.098884 2.427706 16 H 3.321120 4.113892 3.981189 2.092687 3.041740 11 12 13 14 15 11 C 0.000000 12 H 1.083351 0.000000 13 H 1.083219 1.757092 0.000000 14 C 2.469004 3.346061 2.704199 0.000000 15 H 3.455893 4.245408 3.769620 1.074393 0.000000 16 H 2.717362 3.718891 2.557863 1.070736 1.817735 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): 4.5766350 3.7706725 2.3641597 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 229.8739968467 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: "H:\Year 3 Computational\Transition States\Tutorial\chair_irc_250.chk" B after Tr= 0.000000 -0.000100 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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.668780218 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= 5.17D-02 5.42D-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= 2.11D-03 1.46D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.97D-05 7.63D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.13D-07 4.43D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.66D-10 4.54D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.96D-12 2.55D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.29D-14 1.21D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-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 -0.000467963 -0.000490440 0.000867094 2 1 0.000493072 -0.000483047 -0.000216596 3 6 0.019501418 -0.000505978 -0.002887241 4 1 0.003185773 -0.000551194 -0.000707405 5 1 0.000796375 0.000370393 0.000238674 6 6 -0.009160798 0.001311775 0.001102175 7 1 -0.000556695 0.000109592 -0.000140963 8 1 -0.000557956 0.000238786 0.000104687 9 6 0.000467936 -0.000490430 -0.000867080 10 1 -0.000493085 -0.000483041 0.000216599 11 6 0.009160854 0.001311691 -0.001102189 12 1 0.000556698 0.000109587 0.000140965 13 1 0.000557966 0.000238783 -0.000104687 14 6 -0.019501442 -0.000505727 0.002887240 15 1 -0.003185783 -0.000551155 0.000707405 16 1 -0.000796369 0.000370405 -0.000238676 ------------------------------------------------------------------- Cartesian Forces: Max 0.019501442 RMS 0.004518442 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 = 0.000002327 at pt 33 Maximum DWI gradient std dev = 0.007192715 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 = 0.31734 NET REACTION COORDINATE UP TO THIS POINT = 3.45981 # 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 1.419649 0.029394 0.316653 2 1 0 1.859175 -0.020897 1.297321 3 6 0 1.283461 1.195366 -0.283044 4 1 0 1.613447 2.112913 0.168170 5 1 0 0.851260 1.282975 -1.258875 6 6 0 0.772390 -1.223677 -0.202890 7 1 0 1.236908 -2.111959 0.208616 8 1 0 0.838836 -1.276194 -1.282959 9 6 0 -1.419648 0.029411 -0.316653 10 1 0 -1.859175 -0.020875 -1.297321 11 6 0 -0.772405 -1.223669 0.202889 12 1 0 -1.236932 -2.111945 -0.208618 13 1 0 -0.838852 -1.276186 1.282958 14 6 0 -1.283447 1.195380 0.283045 15 1 0 -1.613422 2.112932 -0.168168 16 1 0 -0.851246 1.282983 1.258877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075836 0.000000 3 C 1.318208 2.075643 0.000000 4 H 2.097774 2.426626 1.074420 0.000000 5 H 2.092084 3.041400 1.070850 1.818291 0.000000 6 C 1.503016 2.208713 2.473740 3.460910 2.721145 7 H 2.151851 2.438244 3.343994 4.241812 3.718579 8 H 2.144916 3.045440 2.702986 3.767207 2.559313 9 C 2.909069 3.654877 2.944042 3.711563 2.759752 10 H 3.654877 4.534126 3.519114 4.331261 3.007983 11 C 2.527490 3.093486 3.211611 4.101984 3.325102 12 H 3.452342 4.028178 4.158873 5.110387 4.121780 13 H 2.781925 2.975787 3.614574 4.329263 3.983303 14 C 2.944041 3.519114 2.628588 3.040898 2.634799 15 H 3.711562 4.331260 3.040897 3.244349 2.820129 16 H 2.759752 3.007984 2.634800 2.820130 3.039342 6 7 8 9 10 6 C 0.000000 7 H 1.083586 0.000000 8 H 1.083385 1.755494 0.000000 9 C 2.527490 3.452342 2.781925 0.000000 10 H 3.093485 4.028177 2.975786 1.075836 0.000000 11 C 1.597200 2.196914 2.192396 1.503016 2.208713 12 H 2.196914 2.508778 2.482238 2.151851 2.438244 13 H 2.192396 2.482238 3.065708 2.144916 3.045440 14 C 3.211610 4.158873 3.614573 1.318208 2.075643 15 H 4.101983 5.110387 4.329262 2.097774 2.426626 16 H 3.325102 4.121780 3.983302 2.092084 3.041400 11 12 13 14 15 11 C 0.000000 12 H 1.083586 0.000000 13 H 1.083385 1.755494 0.000000 14 C 2.473740 3.343994 2.702986 0.000000 15 H 3.460910 4.241812 3.767207 1.074420 0.000000 16 H 2.721145 3.718579 2.559312 1.070850 1.818291 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): 4.5856502 3.7224402 2.3479596 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 229.6098387203 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: "H:\Year 3 Computational\Transition States\Tutorial\chair_irc_250.chk" B after Tr= 0.000000 -0.000106 0.000000 Rot= 1.000000 0.000000 -0.000197 0.000000 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.671776383 A.U. after 10 cycles NFock= 10 Conv=0.99D-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=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= 5.11D-02 5.09D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.03D-03 1.40D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.85D-05 7.85D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.05D-07 4.24D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.15D-10 4.07D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.66D-12 2.44D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.16D-14 1.12D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-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 0.000892599 -0.000490579 0.000529808 2 1 0.000417416 -0.000430643 -0.000159232 3 6 0.017362265 -0.000617307 -0.002212219 4 1 0.002755052 -0.000603742 -0.000579693 5 1 0.000936805 0.000345745 0.000137934 6 6 -0.004692504 0.001432447 0.000007659 7 1 -0.000267728 0.000087130 -0.000213353 8 1 -0.000350764 0.000276821 -0.000001013 9 6 -0.000892618 -0.000490555 -0.000529797 10 1 -0.000417426 -0.000430638 0.000159235 11 6 0.004692552 0.001432408 -0.000007670 12 1 0.000267730 0.000087128 0.000213354 13 1 0.000350772 0.000276819 0.000001013 14 6 -0.017362288 -0.000617084 0.002212217 15 1 -0.002755064 -0.000603710 0.000579693 16 1 -0.000936799 0.000345759 -0.000137936 ------------------------------------------------------------------- Cartesian Forces: Max 0.017362288 RMS 0.003775634 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 = 0.000000454 at pt 23 Maximum DWI gradient std dev = 0.007910323 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 = 0.31750 NET REACTION COORDINATE UP TO THIS POINT = 3.77731 # 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 1.422149 0.028313 0.317382 2 1 0 1.867454 -0.028992 1.295071 3 6 0 1.311846 1.194168 -0.286523 4 1 0 1.667091 2.104649 0.159676 5 1 0 0.870513 1.289296 -1.257737 6 6 0 0.766376 -1.221177 -0.203433 7 1 0 1.233141 -2.110518 0.203677 8 1 0 0.833031 -1.270230 -1.283760 9 6 0 -1.422149 0.028329 -0.317382 10 1 0 -1.867454 -0.028969 -1.295071 11 6 0 -0.766390 -1.221168 0.203432 12 1 0 -1.233166 -2.110504 -0.203679 13 1 0 -0.833046 -1.270222 1.283759 14 6 0 -1.311832 1.194183 0.286524 15 1 0 -1.667066 2.104668 -0.159674 16 1 0 -0.870498 1.289304 1.257738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075851 0.000000 3 C 1.317607 2.075153 0.000000 4 H 2.096674 2.425219 1.074369 0.000000 5 H 2.091741 3.041151 1.071018 1.818900 0.000000 6 C 1.504164 2.208890 2.477566 3.464715 2.724862 7 H 2.150174 2.434388 3.341772 4.237674 3.718328 8 H 2.144046 3.043202 2.701297 3.764170 2.559933 9 C 2.914267 3.663984 2.972349 3.752611 2.780396 10 H 3.663983 4.545148 3.552630 4.377399 3.039026 11 C 2.522675 3.090323 3.223813 4.121263 3.334201 12 H 3.449165 4.024026 4.171907 5.129428 4.134627 13 H 2.775965 2.972117 3.624854 4.347873 3.989041 14 C 2.972349 3.552630 2.685529 3.117534 2.675148 15 H 3.752611 4.377399 3.117534 3.349416 2.882687 16 H 2.780396 3.039026 2.675148 2.882688 3.059205 6 7 8 9 10 6 C 0.000000 7 H 1.083760 0.000000 8 H 1.083493 1.754606 0.000000 9 C 2.522675 3.449165 2.775965 0.000000 10 H 3.090322 4.024026 2.972117 1.075851 0.000000 11 C 1.585847 2.188394 2.184559 1.504164 2.208890 12 H 2.188394 2.499722 2.478267 2.150174 2.434389 13 H 2.184559 2.478267 3.060714 2.144046 3.043202 14 C 3.223812 4.171906 3.624853 1.317607 2.075153 15 H 4.121262 5.129427 4.347873 2.096674 2.425219 16 H 3.334200 4.134626 3.989040 2.091741 3.041151 11 12 13 14 15 11 C 0.000000 12 H 1.083760 0.000000 13 H 1.083493 1.754606 0.000000 14 C 2.477566 3.341772 2.701297 0.000000 15 H 3.464715 4.237674 3.764170 1.074369 0.000000 16 H 2.724861 3.718328 2.559932 1.071018 1.818900 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): 4.5963617 3.6630115 2.3277730 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 229.2055397169 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: "H:\Year 3 Computational\Transition States\Tutorial\chair_irc_250.chk" B after Tr= 0.000000 -0.000107 0.000000 Rot= 1.000000 0.000000 -0.000156 0.000000 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.674340030 A.U. after 10 cycles NFock= 10 Conv=0.90D-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 4.84D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.98D-03 1.35D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.76D-05 8.03D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.88D-08 4.08D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.74D-10 3.94D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.39D-12 2.36D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.06D-14 1.03D-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 0.001925806 -0.000478866 0.000269565 2 1 0.000354878 -0.000373309 -0.000104586 3 6 0.015322761 -0.000677439 -0.001629231 4 1 0.002302950 -0.000573587 -0.000436241 5 1 0.000989823 0.000294388 0.000063429 6 6 -0.002430079 0.001450639 -0.000563456 7 1 -0.000126880 0.000067023 -0.000259047 8 1 -0.000242185 0.000291023 -0.000053737 9 6 -0.001925819 -0.000478832 -0.000269556 10 1 -0.000354887 -0.000373305 0.000104589 11 6 0.002430120 0.001450621 0.000563448 12 1 0.000126882 0.000067022 0.000259048 13 1 0.000242192 0.000291022 0.000053737 14 6 -0.015322783 -0.000677243 0.001629229 15 1 -0.002302961 -0.000573561 0.000436241 16 1 -0.000989818 0.000294403 -0.000063430 ------------------------------------------------------------------- Cartesian Forces: Max 0.015322783 RMS 0.003276443 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 = 0.000000347 at pt 71 Maximum DWI gradient std dev = 0.007994044 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 = 0.31790 NET REACTION COORDINATE UP TO THIS POINT = 4.09521 # 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 1.426613 0.027070 0.317808 2 1 0 1.875511 -0.037125 1.293458 3 6 0 1.340522 1.192735 -0.289486 4 1 0 1.718534 2.095816 0.152819 5 1 0 0.893238 1.295354 -1.257443 6 6 0 0.762611 -1.218277 -0.204866 7 1 0 1.230898 -2.109290 0.197209 8 1 0 0.827999 -1.263221 -1.285535 9 6 0 -1.426612 0.027087 -0.317808 10 1 0 -1.875511 -0.037103 -1.293459 11 6 0 -0.762625 -1.218268 0.204865 12 1 0 -1.230922 -2.109276 -0.197210 13 1 0 -0.828014 -1.263213 1.285533 14 6 0 -1.340508 1.192750 0.289487 15 1 0 -1.718509 2.095836 -0.152817 16 1 0 -0.893223 1.295363 1.257445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075883 0.000000 3 C 1.317191 2.074725 0.000000 4 H 2.095746 2.423869 1.074282 0.000000 5 H 2.091519 3.040964 1.071231 1.819531 0.000000 6 C 1.504984 2.208765 2.480750 3.467700 2.728245 7 H 2.148693 2.431287 3.339499 4.233518 3.717745 8 H 2.143338 3.041677 2.699354 3.760990 2.559561 9 C 2.923166 3.674823 3.002761 3.793821 2.805908 10 H 3.674822 4.556567 3.586549 4.422468 3.072899 11 C 2.521187 3.088672 3.237368 4.140292 3.346420 12 H 3.448436 4.020675 4.186182 5.148263 4.150621 13 H 2.772122 2.968568 3.635232 4.364748 3.996962 14 C 3.002760 3.586549 2.742834 3.192483 2.719034 15 H 3.793820 4.422467 3.192483 3.450606 2.946556 16 H 2.805908 3.072899 2.719034 2.946557 3.084818 6 7 8 9 10 6 C 0.000000 7 H 1.083910 0.000000 8 H 1.083577 1.754049 0.000000 9 C 2.521187 3.448436 2.772122 0.000000 10 H 3.088671 4.020675 2.968568 1.075883 0.000000 11 C 1.579311 2.183601 2.180229 1.504984 2.208765 12 H 2.183601 2.493216 2.477784 2.148693 2.431287 13 H 2.180229 2.477784 3.058230 2.143338 3.041677 14 C 3.237367 4.186181 3.635232 1.317191 2.074725 15 H 4.140291 5.148263 4.364747 2.095746 2.423869 16 H 3.346420 4.150621 3.996961 2.091519 3.040964 11 12 13 14 15 11 C 0.000000 12 H 1.083910 0.000000 13 H 1.083577 1.754049 0.000000 14 C 2.480750 3.339499 2.699354 0.000000 15 H 3.467700 4.233518 3.760990 1.074282 0.000000 16 H 2.728245 3.717745 2.559561 1.071231 1.819531 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): 4.6086676 3.5976047 2.3052822 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 228.7186283236 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: "H:\Year 3 Computational\Transition States\Tutorial\chair_irc_250.chk" B after Tr= 0.000000 -0.000109 0.000000 Rot= 1.000000 0.000000 -0.000117 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724227. 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) = -231.676573363 A.U. after 10 cycles NFock= 10 Conv=0.82D-08 -V/T= 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700590. 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 4.63D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.93D-03 1.30D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.68D-05 8.14D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.36D-08 3.91D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.41D-10 3.86D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.15D-12 2.29D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.88D-15 9.49D-09. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 295 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002500967 -0.000490285 0.000091590 2 1 0.000302224 -0.000327477 -0.000066043 3 6 0.013452502 -0.000716748 -0.001162770 4 1 0.001908693 -0.000507492 -0.000308497 5 1 0.000978697 0.000240328 0.000019635 6 6 -0.001418991 0.001456007 -0.000838316 7 1 -0.000077564 0.000052624 -0.000283676 8 1 -0.000198986 0.000292925 -0.000076458 9 6 -0.002500976 -0.000490247 -0.000091582 10 1 -0.000302231 -0.000327473 0.000066045 11 6 0.001419027 0.001455998 0.000838309 12 1 0.000077565 0.000052624 0.000283676 13 1 0.000198992 0.000292923 0.000076457 14 6 -0.013452523 -0.000716576 0.001162768 15 1 -0.001908703 -0.000507471 0.000308498 16 1 -0.000978693 0.000240342 -0.000019636 ------------------------------------------------------------------- Cartesian Forces: Max 0.013452523 RMS 0.002883942 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 = 0.000000530 at pt 69 Maximum DWI gradient std dev = 0.007519265 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 = 0.31813 NET REACTION COORDINATE UP TO THIS POINT = 4.41334 # 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 1.432554 0.025632 0.317980 2 1 0 1.883265 -0.045398 1.292369 3 6 0 1.369202 1.191079 -0.291913 4 1 0 1.767361 2.086724 0.147616 5 1 0 0.918474 1.301001 -1.257733 6 6 0 0.759901 -1.214957 -0.206961 7 1 0 1.229103 -2.108239 0.189348 8 1 0 0.822915 -1.255246 -1.288028 9 6 0 -1.432554 0.025649 -0.317980 10 1 0 -1.883265 -0.045375 -1.292369 11 6 0 -0.759915 -1.214949 0.206960 12 1 0 -1.229127 -2.108225 -0.189350 13 1 0 -0.822930 -1.255238 1.288027 14 6 0 -1.369189 1.191094 0.291914 15 1 0 -1.767336 2.086744 -0.147614 16 1 0 -0.918459 1.301010 1.257734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075928 0.000000 3 C 1.316909 2.074388 0.000000 4 H 2.095046 2.422774 1.074195 0.000000 5 H 2.091342 3.040827 1.071469 1.820158 0.000000 6 C 1.505685 2.208576 2.483440 3.470129 2.731174 7 H 2.147404 2.428970 3.337175 4.229560 3.716645 8 H 2.142795 3.040810 2.697254 3.757900 2.558212 9 C 2.934840 3.686858 3.034591 3.834613 2.834958 10 H 3.686858 4.568110 3.620535 4.466147 3.108645 11 C 2.521564 3.087452 3.251305 4.158327 3.360404 12 H 3.448953 4.017180 4.200862 5.166244 4.168507 13 H 2.769265 2.964325 3.645013 4.379367 4.005963 14 C 3.034591 3.620535 2.799936 3.265106 2.765300 15 H 3.834613 4.466147 3.265106 3.547005 3.010538 16 H 2.834958 3.108645 2.765301 3.010538 3.114787 6 7 8 9 10 6 C 0.000000 7 H 1.084050 0.000000 8 H 1.083651 1.753633 0.000000 9 C 2.521564 3.448952 2.769264 0.000000 10 H 3.087452 4.017180 2.964325 1.075928 0.000000 11 C 1.575173 2.180475 2.177606 1.505685 2.208576 12 H 2.180475 2.487229 2.479020 2.147404 2.428971 13 H 2.177606 2.479021 3.056938 2.142795 3.040810 14 C 3.251304 4.200861 3.645013 1.316909 2.074388 15 H 4.158327 5.166244 4.379366 2.095046 2.422775 16 H 3.360404 4.168506 4.005963 2.091342 3.040827 11 12 13 14 15 11 C 0.000000 12 H 1.084050 0.000000 13 H 1.083651 1.753633 0.000000 14 C 2.483440 3.337175 2.697254 0.000000 15 H 3.470129 4.229560 3.757900 1.074195 0.000000 16 H 2.731173 3.716645 2.558212 1.071469 1.820158 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): 4.6227297 3.5297960 2.2817490 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 228.1951577298 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: "H:\Year 3 Computational\Transition States\Tutorial\chair_irc_250.chk" B after Tr= 0.000000 -0.000110 0.000000 Rot= 1.000000 0.000000 -0.000087 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724141. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.678531336 A.U. after 10 cycles NFock= 10 Conv=0.75D-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= 5.02D-02 4.46D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.89D-03 1.26D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.62D-05 8.20D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.91D-08 3.74D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.12D-10 3.75D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.94D-12 2.21D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.27D-15 9.86D-09. 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 0.002695766 -0.000507338 -0.000023481 2 1 0.000253440 -0.000292781 -0.000042321 3 6 0.011772788 -0.000741066 -0.000798401 4 1 0.001587890 -0.000441463 -0.000208150 5 1 0.000931190 0.000194811 -0.000001771 6 6 -0.000966017 0.001452084 -0.000985854 7 1 -0.000064063 0.000044635 -0.000297899 8 1 -0.000185243 0.000291012 -0.000086253 9 6 -0.002695773 -0.000507300 0.000023487 10 1 -0.000253446 -0.000292778 0.000042322 11 6 0.000966048 0.001452078 0.000985849 12 1 0.000064064 0.000044634 0.000297899 13 1 0.000185248 0.000291010 0.000086253 14 6 -0.011772807 -0.000740917 0.000798399 15 1 -0.001587898 -0.000441446 0.000208150 16 1 -0.000931186 0.000194824 0.000001770 ------------------------------------------------------------------- Cartesian Forces: Max 0.011772807 RMS 0.002544289 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 = 0.000000557 at pt 69 Maximum DWI gradient std dev = 0.006944017 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 = 0.31822 NET REACTION COORDINATE UP TO THIS POINT = 4.73155 # 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 1.439470 0.023980 0.317942 2 1 0 1.890562 -0.053921 1.291688 3 6 0 1.397760 1.189202 -0.293824 4 1 0 1.813830 2.077439 0.143956 5 1 0 0.945577 1.306275 -1.258397 6 6 0 0.757652 -1.211210 -0.209652 7 1 0 1.227334 -2.107295 0.180074 8 1 0 0.817319 -1.246262 -1.291160 9 6 0 -1.439470 0.023997 -0.317942 10 1 0 -1.890562 -0.053898 -1.291688 11 6 0 -0.757666 -1.211201 0.209651 12 1 0 -1.227358 -2.107281 -0.180076 13 1 0 -0.817333 -1.246254 1.291159 14 6 0 -1.397746 1.189218 0.293825 15 1 0 -1.813806 2.077460 -0.143954 16 1 0 -0.945562 1.306284 1.258399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075981 0.000000 3 C 1.316715 2.074140 0.000000 4 H 2.094543 2.421957 1.074118 0.000000 5 H 2.091185 3.040734 1.071717 1.820756 0.000000 6 C 1.506295 2.208354 2.485720 3.472141 2.733663 7 H 2.146239 2.427324 3.334744 4.225788 3.714976 8 H 2.142381 3.040498 2.695010 3.754941 2.555967 9 C 2.948328 3.699471 3.067272 3.874782 2.866555 10 H 3.699471 4.579381 3.654326 4.508458 3.145610 11 C 2.522856 3.085970 3.265162 4.175172 3.375483 12 H 3.449966 4.012954 4.215565 5.183214 4.187694 13 H 2.766551 2.958776 3.653800 4.391586 4.015406 14 C 3.067272 3.654326 2.856604 3.335509 2.813229 15 H 3.874781 4.508458 3.335509 3.639043 3.074232 16 H 2.866555 3.145610 2.813229 3.074233 3.148121 6 7 8 9 10 6 C 0.000000 7 H 1.084185 0.000000 8 H 1.083720 1.753288 0.000000 9 C 2.522856 3.449966 2.766551 0.000000 10 H 3.085970 4.012954 2.958775 1.075981 0.000000 11 C 1.572260 2.178091 2.175830 1.506295 2.208354 12 H 2.178091 2.480972 2.481242 2.146239 2.427324 13 H 2.175830 2.481243 3.056216 2.142381 3.040498 14 C 3.265162 4.215564 3.653800 1.316715 2.074140 15 H 4.175172 5.183213 4.391586 2.094543 2.421957 16 H 3.375483 4.187694 4.015406 2.091185 3.040734 11 12 13 14 15 11 C 0.000000 12 H 1.084185 0.000000 13 H 1.083720 1.753288 0.000000 14 C 2.485720 3.334744 2.695009 0.000000 15 H 3.472141 4.225788 3.754941 1.074118 0.000000 16 H 2.733662 3.714976 2.555966 1.071717 1.820756 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): 4.6386468 3.4616878 2.2579576 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 227.6632752254 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: "H:\Year 3 Computational\Transition States\Tutorial\chair_irc_250.chk" B after Tr= 0.000000 -0.000106 0.000000 Rot= 1.000000 0.000000 -0.000065 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724111. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.680251026 A.U. after 10 cycles NFock= 10 Conv=0.69D-08 -V/T= 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700430. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.00D-02 4.30D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.86D-03 1.21D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.56D-05 8.21D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.52D-08 3.59D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.88D-10 3.62D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.75D-12 2.14D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.76D-15 1.02D-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 0.002640602 -0.000513279 -0.000098243 2 1 0.000205350 -0.000264410 -0.000027811 3 6 0.010283557 -0.000748692 -0.000516923 4 1 0.001329528 -0.000386246 -0.000132628 5 1 0.000867718 0.000159303 -0.000010415 6 6 -0.000744459 0.001423932 -0.001080513 7 1 -0.000059881 0.000041462 -0.000307636 8 1 -0.000182215 0.000287836 -0.000089998 9 6 -0.002640608 -0.000513243 0.000098247 10 1 -0.000205355 -0.000264408 0.000027812 11 6 0.000744486 0.001423927 0.001080509 12 1 0.000059882 0.000041462 0.000307635 13 1 0.000182220 0.000287834 0.000089998 14 6 -0.010283574 -0.000748563 0.000516921 15 1 -0.001329535 -0.000386232 0.000132628 16 1 -0.000867716 0.000159315 0.000010415 ------------------------------------------------------------------- Cartesian Forces: Max 0.010283574 RMS 0.002241878 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 = 0.000000534 at pt 68 Maximum DWI gradient std dev = 0.006575166 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 = 0.31825 NET REACTION COORDINATE UP TO THIS POINT = 5.04980 # 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 1.446945 0.022119 0.317723 2 1 0 1.897166 -0.062745 1.291354 3 6 0 1.426142 1.187114 -0.295250 4 1 0 1.858293 2.067949 0.141737 5 1 0 0.974182 1.311268 -1.259318 6 6 0 0.755580 -1.207062 -0.212944 7 1 0 1.225505 -2.106400 0.169288 8 1 0 0.810962 -1.236196 -1.294921 9 6 0 -1.446945 0.022136 -0.317723 10 1 0 -1.897167 -0.062722 -1.291354 11 6 0 -0.755594 -1.207054 0.212943 12 1 0 -1.225529 -2.106386 -0.169290 13 1 0 -0.810977 -1.236188 1.294919 14 6 0 -1.426128 1.187130 0.295251 15 1 0 -1.858269 2.067970 -0.141735 16 1 0 -0.974167 1.311278 1.259319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076038 0.000000 3 C 1.316580 2.073963 0.000000 4 H 2.094182 2.421361 1.074050 0.000000 5 H 2.091045 3.040680 1.071964 1.821310 0.000000 6 C 1.506811 2.208075 2.487671 3.473827 2.735812 7 H 2.145149 2.426250 3.332159 4.222129 3.712752 8 H 2.142067 3.040665 2.692623 3.752101 2.552936 9 C 2.962835 3.712063 3.100371 3.914211 2.900055 10 H 3.712063 4.589917 3.687640 4.549394 3.183319 11 C 2.524485 3.083755 3.278760 4.190837 3.391404 12 H 3.451062 4.007639 4.230173 5.199208 4.207998 13 H 2.763414 2.951443 3.661384 4.401381 4.024979 14 C 3.100371 3.687640 2.912753 3.403943 2.862444 15 H 3.914211 4.549394 3.403943 3.727357 3.137574 16 H 2.900055 3.183319 2.862444 3.137574 3.184273 6 7 8 9 10 6 C 0.000000 7 H 1.084315 0.000000 8 H 1.083784 1.752999 0.000000 9 C 2.524484 3.451062 2.763414 0.000000 10 H 3.083755 4.007639 2.951443 1.076038 0.000000 11 C 1.570041 2.176116 2.174535 1.506811 2.208075 12 H 2.176116 2.474308 2.484265 2.145149 2.426250 13 H 2.174535 2.484265 3.055807 2.142067 3.040665 14 C 3.278760 4.230173 3.661383 1.316580 2.073963 15 H 4.190837 5.199208 4.401381 2.094182 2.421361 16 H 3.391404 4.207998 4.024978 2.091045 3.040680 11 12 13 14 15 11 C 0.000000 12 H 1.084315 0.000000 13 H 1.083784 1.752999 0.000000 14 C 2.487671 3.332159 2.692623 0.000000 15 H 3.473827 4.222129 3.752101 1.074050 0.000000 16 H 2.735812 3.712752 2.552936 1.071964 1.821310 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): 4.6563620 3.3944852 2.2343648 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 227.1383483462 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: "H:\Year 3 Computational\Transition States\Tutorial\chair_irc_250.chk" B after Tr= 0.000000 -0.000096 0.000000 Rot= 1.000000 0.000000 -0.000049 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724083. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.681762100 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= 4.98D-02 4.16D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.82D-03 1.17D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.52D-05 8.19D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.16D-08 3.43D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.66D-10 3.49D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.58D-12 2.08D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.33D-15 1.04D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002444465 -0.000502803 -0.000149868 2 1 0.000157652 -0.000238857 -0.000018500 3 6 0.008973068 -0.000741368 -0.000302257 4 1 0.001118751 -0.000341128 -0.000075808 5 1 0.000800256 0.000131590 -0.000012658 6 6 -0.000623121 0.001368028 -0.001145599 7 1 -0.000057025 0.000041444 -0.000314160 8 1 -0.000182091 0.000283014 -0.000089539 9 6 -0.002444471 -0.000502770 0.000149872 10 1 -0.000157656 -0.000238856 0.000018500 11 6 0.000623145 0.001368023 0.001145596 12 1 0.000057025 0.000041443 0.000314160 13 1 0.000182096 0.000283012 0.000089539 14 6 -0.008973083 -0.000741258 0.000302256 15 1 -0.001118757 -0.000341115 0.000075808 16 1 -0.000800254 0.000131601 0.000012658 ------------------------------------------------------------------- Cartesian Forces: Max 0.008973083 RMS 0.001971871 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 = 0.000000492 at pt 68 Maximum DWI gradient std dev = 0.006490615 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 = 0.31826 NET REACTION COORDINATE UP TO THIS POINT = 5.36806 # 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 1.454661 0.020068 0.317335 2 1 0 1.902811 -0.071857 1.291346 3 6 0 1.454322 1.184825 -0.296230 4 1 0 1.901012 2.058233 0.140893 5 1 0 1.004114 1.316055 -1.260448 6 6 0 0.753541 -1.202558 -0.216861 7 1 0 1.223636 -2.105512 0.156900 8 1 0 0.803709 -1.225008 -1.299312 9 6 0 -1.454661 0.020085 -0.317335 10 1 0 -1.902812 -0.071834 -1.291346 11 6 0 -0.753555 -1.202549 0.216860 12 1 0 -1.223661 -2.105498 -0.156902 13 1 0 -0.803723 -1.225000 1.299311 14 6 0 -1.454308 1.184842 0.296231 15 1 0 -1.900988 2.058255 -0.140891 16 1 0 -1.004099 1.316066 1.260449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076097 0.000000 3 C 1.316481 2.073835 0.000000 4 H 2.093915 2.420915 1.073988 0.000000 5 H 2.090927 3.040659 1.072205 1.821815 0.000000 6 C 1.507232 2.207712 2.489376 3.475261 2.737750 7 H 2.144108 2.425695 3.329394 4.218515 3.710012 8 H 2.141845 3.041265 2.690124 3.749392 2.549250 9 C 2.977744 3.724100 3.133567 3.952792 2.935059 10 H 3.724100 4.599246 3.720187 4.588853 3.221399 11 C 2.526085 3.080465 3.292042 4.205378 3.408109 12 H 3.452005 4.000993 4.244671 5.214299 4.229399 13 H 2.759487 2.941960 3.667666 4.408758 4.034551 14 C 3.133567 3.720187 2.968356 3.470608 2.912783 15 H 3.952792 4.588853 3.470607 3.812428 3.200607 16 H 2.935059 3.221399 2.912783 3.200608 3.223017 6 7 8 9 10 6 C 0.000000 7 H 1.084441 0.000000 8 H 1.083846 1.752764 0.000000 9 C 2.526085 3.452005 2.759487 0.000000 10 H 3.080465 4.000993 2.941960 1.076097 0.000000 11 C 1.568264 2.174447 2.173558 1.507232 2.207712 12 H 2.174447 2.467333 2.488090 2.144108 2.425695 13 H 2.173558 2.488090 3.055598 2.141845 3.041265 14 C 3.292042 4.244670 3.667666 1.316481 2.073835 15 H 4.205377 5.214299 4.408758 2.093915 2.420915 16 H 3.408109 4.229399 4.034551 2.090927 3.040659 11 12 13 14 15 11 C 0.000000 12 H 1.084441 0.000000 13 H 1.083846 1.752764 0.000000 14 C 2.489376 3.329394 2.690124 0.000000 15 H 3.475261 4.218515 3.749392 1.073988 0.000000 16 H 2.737749 3.710012 2.549250 1.072205 1.821815 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): 4.6757282 3.3288943 2.2112408 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 226.6286290201 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: "H:\Year 3 Computational\Transition States\Tutorial\chair_irc_250.chk" B after Tr= 0.000000 -0.000080 0.000000 Rot= 1.000000 0.000000 -0.000034 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724023. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.683089959 A.U. after 10 cycles NFock= 10 Conv=0.60D-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= 4.96D-02 4.04D-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= 1.79D-03 1.13D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.47D-05 8.13D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.83D-08 3.29D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.46D-10 3.37D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.42D-12 2.02D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.97D-15 1.04D-08. InvSVY: IOpt=1 It= 1 EMax= 2.22D-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 0.002181640 -0.000477091 -0.000188152 2 1 0.000111797 -0.000214371 -0.000012554 3 6 0.007823938 -0.000723804 -0.000142045 4 1 0.000944136 -0.000303353 -0.000032901 5 1 0.000734500 0.000109017 -0.000011691 6 6 -0.000548941 0.001290242 -0.001185044 7 1 -0.000054312 0.000043592 -0.000316772 8 1 -0.000181471 0.000275700 -0.000085138 9 6 -0.002181645 -0.000477063 0.000188154 10 1 -0.000111800 -0.000214370 0.000012555 11 6 0.000548962 0.001290238 0.001185042 12 1 0.000054313 0.000043591 0.000316772 13 1 0.000181475 0.000275698 0.000085138 14 6 -0.007823951 -0.000723708 0.000142044 15 1 -0.000944141 -0.000303343 0.000032901 16 1 -0.000734498 0.000109026 0.000011691 ------------------------------------------------------------------- Cartesian Forces: Max 0.007823951 RMS 0.001731655 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 = 0.000000443 at pt 68 Maximum DWI gradient std dev = 0.006712166 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 = 0.31827 NET REACTION COORDINATE UP TO THIS POINT = 5.68633 # 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 1.462384 0.017854 0.316778 2 1 0 1.907257 -0.081199 1.291660 3 6 0 1.482287 1.182345 -0.296808 4 1 0 1.942159 2.048285 0.141366 5 1 0 1.035287 1.320672 -1.261782 6 6 0 0.751452 -1.197743 -0.221406 7 1 0 1.221759 -2.104593 0.142889 8 1 0 0.795501 -1.212703 -1.304312 9 6 0 -1.462384 0.017871 -0.316778 10 1 0 -1.907258 -0.081176 -1.291661 11 6 0 -0.751466 -1.197734 0.221405 12 1 0 -1.221784 -2.104579 -0.142891 13 1 0 -0.795515 -1.212695 1.304311 14 6 0 -1.482273 1.182362 0.296809 15 1 0 -1.942136 2.048307 -0.141364 16 1 0 -1.035272 1.320683 1.261783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076160 0.000000 3 C 1.316406 2.073735 0.000000 4 H 2.093706 2.420557 1.073932 0.000000 5 H 2.090837 3.040665 1.072435 1.822268 0.000000 6 C 1.507561 2.207243 2.490908 3.476504 2.739591 7 H 2.143110 2.425635 3.326436 4.214899 3.706793 8 H 2.141713 3.042265 2.687563 3.746845 2.545053 9 C 2.992600 3.735153 3.166620 3.990412 2.971310 10 H 3.735153 4.606959 3.751697 4.626681 3.259546 11 C 2.527426 3.075859 3.304993 4.218846 3.425595 12 H 3.452647 3.992856 4.259056 5.228538 4.251897 13 H 2.754556 2.930089 3.672627 4.413762 4.044085 14 C 3.166620 3.751697 3.023408 3.535636 2.964194 15 H 3.990412 4.626681 3.535636 3.894571 3.263409 16 H 2.971310 3.259546 2.964194 3.263409 3.264291 6 7 8 9 10 6 C 0.000000 7 H 1.084563 0.000000 8 H 1.083905 1.752585 0.000000 9 C 2.527426 3.452647 2.754556 0.000000 10 H 3.075858 3.992856 2.930089 1.076160 0.000000 11 C 1.566795 2.173057 2.172819 1.507561 2.207243 12 H 2.173057 2.460198 2.492745 2.143110 2.425635 13 H 2.172819 2.492745 3.055527 2.141713 3.042265 14 C 3.304993 4.259056 3.672626 1.316406 2.073735 15 H 4.218846 5.228538 4.413762 2.093706 2.420557 16 H 3.425595 4.251897 4.044084 2.090837 3.040665 11 12 13 14 15 11 C 0.000000 12 H 1.084563 0.000000 13 H 1.083905 1.752585 0.000000 14 C 2.490908 3.326436 2.687563 0.000000 15 H 3.476504 4.214899 3.746845 1.073932 0.000000 16 H 2.739591 3.706793 2.545053 1.072435 1.822268 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): 4.6965866 3.2653262 2.1887488 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 226.1386574006 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: "H:\Year 3 Computational\Transition States\Tutorial\chair_irc_250.chk" B after Tr= 0.000000 -0.000059 0.000000 Rot= 1.000000 0.000000 -0.000020 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724023. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.684256792 A.U. after 10 cycles NFock= 10 Conv=0.53D-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= 4.94D-02 3.92D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.75D-03 1.09D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.43D-05 8.04D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.53D-08 3.15D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.28D-10 3.25D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.28D-12 1.96D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.64D-15 1.02D-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 0.001898904 -0.000438982 -0.000217066 2 1 0.000069887 -0.000190258 -0.000009388 3 6 0.006817446 -0.000700779 -0.000026965 4 1 0.000798003 -0.000270948 -0.000001154 5 1 0.000672355 0.000089544 -0.000008787 6 6 -0.000497801 0.001198690 -0.001197078 7 1 -0.000052122 0.000047311 -0.000314429 8 1 -0.000178602 0.000265363 -0.000076869 9 6 -0.001898909 -0.000438957 0.000217068 10 1 -0.000069890 -0.000190258 0.000009389 11 6 0.000497819 0.001198686 0.001197077 12 1 0.000052123 0.000047311 0.000314429 13 1 0.000178606 0.000265360 0.000076869 14 6 -0.006817457 -0.000700697 0.000026964 15 1 -0.000798007 -0.000270939 0.000001154 16 1 -0.000672353 0.000089553 0.000008787 ------------------------------------------------------------------- Cartesian Forces: Max 0.006817457 RMS 0.001518721 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 = 0.000000392 at pt 68 Maximum DWI gradient std dev = 0.007283158 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31827 NET REACTION COORDINATE UP TO THIS POINT = 6.00460 # 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 1.469950 0.015512 0.316050 2 1 0 1.910340 -0.090681 1.292288 3 6 0 1.510029 1.179676 -0.297038 4 1 0 1.981866 2.038103 0.143067 5 1 0 1.067639 1.325108 -1.263334 6 6 0 0.749268 -1.192658 -0.226552 7 1 0 1.219886 -2.103604 0.127322 8 1 0 0.786356 -1.199342 -1.309857 9 6 0 -1.469950 0.015530 -0.316050 10 1 0 -1.910341 -0.090658 -1.292288 11 6 0 -0.749282 -1.192650 0.226551 12 1 0 -1.219910 -2.103590 -0.127324 13 1 0 -0.786370 -1.199334 1.309856 14 6 0 -1.510015 1.179693 0.297039 15 1 0 -1.981842 2.038126 -0.143065 16 1 0 -1.067624 1.325119 1.263335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076225 0.000000 3 C 1.316344 2.073647 0.000000 4 H 2.093527 2.420237 1.073881 0.000000 5 H 2.090776 3.040691 1.072653 1.822673 0.000000 6 C 1.507805 2.206653 2.492328 3.477605 2.741427 7 H 2.142150 2.426052 3.323281 4.211247 3.703129 8 H 2.141669 3.043620 2.685001 3.744500 2.540498 9 C 3.007085 3.744915 3.199355 4.026987 3.008604 10 H 3.744915 4.612769 3.781957 4.662740 3.297514 11 C 2.528370 3.069808 3.317614 4.231300 3.443844 12 H 3.452900 3.983160 4.273313 5.241956 4.275438 13 H 2.748542 2.915761 3.676309 4.416506 4.053574 14 C 3.199355 3.781957 3.077921 3.599140 3.016656 15 H 4.026987 4.662740 3.599140 3.974022 3.326069 16 H 3.008604 3.297514 3.016656 3.326069 3.308081 6 7 8 9 10 6 C 0.000000 7 H 1.084680 0.000000 8 H 1.083960 1.752462 0.000000 9 C 2.528370 3.452900 2.748542 0.000000 10 H 3.069808 3.983160 2.915761 1.076225 0.000000 11 C 1.565553 2.171936 2.172275 1.507805 2.206653 12 H 2.171936 2.453049 2.498230 2.142150 2.426052 13 H 2.172275 2.498230 3.055547 2.141669 3.043620 14 C 3.317614 4.273313 3.676309 1.316344 2.073647 15 H 4.231300 5.241956 4.416506 2.093527 2.420237 16 H 3.443844 4.275438 4.053574 2.090776 3.040691 11 12 13 14 15 11 C 0.000000 12 H 1.084680 0.000000 13 H 1.083960 1.752462 0.000000 14 C 2.492328 3.323281 2.685001 0.000000 15 H 3.477605 4.211247 3.744500 1.073881 0.000000 16 H 2.741427 3.703129 2.540498 1.072653 1.822673 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): 4.7188131 3.2039862 2.1669791 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 225.6707791968 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: "H:\Year 3 Computational\Transition States\Tutorial\chair_irc_250.chk" B after Tr= 0.000000 -0.000036 0.000000 Rot= 1.000000 0.000000 -0.000005 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723969. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.685281890 A.U. after 9 cycles NFock= 9 Conv=0.97D-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 3.82D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.71D-03 1.05D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.39D-05 7.93D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.24D-08 3.02D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.11D-10 3.13D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.16D-12 1.90D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.34D-15 9.88D-09. 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 0.001624606 -0.000391127 -0.000237436 2 1 0.000033874 -0.000166345 -0.000008807 3 6 0.005935626 -0.000675676 0.000050208 4 1 0.000675107 -0.000242821 0.000020914 5 1 0.000613820 0.000071883 -0.000004431 6 6 -0.000457090 0.001100183 -0.001179286 7 1 -0.000050793 0.000052069 -0.000306300 8 1 -0.000172500 0.000251785 -0.000065113 9 6 -0.001624611 -0.000391107 0.000237436 10 1 -0.000033876 -0.000166345 0.000008807 11 6 0.000457106 0.001100178 0.001179286 12 1 0.000050794 0.000052068 0.000306300 13 1 0.000172503 0.000251783 0.000065113 14 6 -0.005935636 -0.000675605 -0.000050209 15 1 -0.000675110 -0.000242813 -0.000020914 16 1 -0.000613819 0.000071891 0.000004431 ------------------------------------------------------------------- Cartesian Forces: Max 0.005935636 RMS 0.001330288 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 = 0.000000344 at pt 69 Maximum DWI gradient std dev = 0.008270838 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 = 0.31827 NET REACTION COORDINATE UP TO THIS POINT = 6.32287 # 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 1.477259 0.013085 0.315156 2 1 0 1.912004 -0.100189 1.293202 3 6 0 1.537552 1.176810 -0.296989 4 1 0 2.020268 2.027690 0.145855 5 1 0 1.101095 1.329315 -1.265116 6 6 0 0.746969 -1.187340 -0.232231 7 1 0 1.218004 -2.102500 0.110372 8 1 0 0.776368 -1.185035 -1.315841 9 6 0 -1.477259 0.013102 -0.315156 10 1 0 -1.912005 -0.100166 -1.293202 11 6 0 -0.746983 -1.187331 0.232230 12 1 0 -1.218028 -2.102486 -0.110374 13 1 0 -0.776381 -1.185028 1.315840 14 6 0 -1.537539 1.176828 0.296990 15 1 0 -2.020244 2.027713 -0.145853 16 1 0 -1.101080 1.329326 1.265117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076294 0.000000 3 C 1.316287 2.073559 0.000000 4 H 2.093359 2.419916 1.073834 0.000000 5 H 2.090746 3.040731 1.072857 1.823032 0.000000 6 C 1.507970 2.205935 2.493676 3.478599 2.743320 7 H 2.141226 2.426926 3.319929 4.207535 3.699052 8 H 2.141703 3.045270 2.682495 3.742385 2.535740 9 C 3.021004 3.753232 3.231661 4.062485 3.046760 10 H 3.753232 4.616550 3.810847 4.696959 3.335113 11 C 2.528859 3.062312 3.329916 4.242817 3.462795 12 H 3.452722 3.971942 4.287404 5.254575 4.299886 13 H 2.741484 2.899104 3.678829 4.417201 4.063025 14 C 3.231661 3.810847 3.131931 3.661256 3.070149 15 H 4.062485 4.696959 3.661256 4.051029 3.388698 16 H 3.046760 3.335113 3.070149 3.388698 3.354349 6 7 8 9 10 6 C 0.000000 7 H 1.084790 0.000000 8 H 1.084011 1.752389 0.000000 9 C 2.528859 3.452722 2.741484 0.000000 10 H 3.062312 3.971942 2.899104 1.076294 0.000000 11 C 1.564487 2.171073 2.171895 1.507970 2.205935 12 H 2.171073 2.446014 2.504492 2.141226 2.426926 13 H 2.171895 2.504492 3.055614 2.141703 3.045270 14 C 3.329916 4.287404 3.678829 1.316287 2.073559 15 H 4.242817 5.254575 4.417201 2.093359 2.419916 16 H 3.462794 4.299886 4.063025 2.090746 3.040731 11 12 13 14 15 11 C 0.000000 12 H 1.084790 0.000000 13 H 1.084011 1.752389 0.000000 14 C 2.493676 3.319929 2.682495 0.000000 15 H 3.478599 4.207535 3.742385 1.073834 0.000000 16 H 2.743320 3.699052 2.535740 1.072857 1.823032 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): 4.7423375 3.1449108 2.1459577 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 225.2256551857 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: "H:\Year 3 Computational\Transition States\Tutorial\chair_irc_250.chk" B after Tr= 0.000000 -0.000012 0.000000 Rot= 1.000000 0.000000 0.000009 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723879. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.686181726 A.U. after 9 cycles NFock= 9 Conv=0.74D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=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 3.72D-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= 1.67D-03 1.02D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.35D-05 7.79D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.96D-08 2.95D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.96D-10 3.03D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.04D-12 1.84D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.06D-15 9.45D-09. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001374909 -0.000335710 -0.000249066 2 1 0.000005011 -0.000142679 -0.000010470 3 6 0.005161867 -0.000650354 0.000095425 4 1 0.000571434 -0.000218284 0.000034376 5 1 0.000558277 0.000055321 0.000000961 6 6 -0.000419431 0.000999516 -0.001130696 7 1 -0.000050310 0.000057198 -0.000291921 8 1 -0.000162706 0.000234951 -0.000050707 9 6 -0.001374913 -0.000335693 0.000249067 10 1 -0.000005013 -0.000142679 0.000010470 11 6 0.000419445 0.000999511 0.001130696 12 1 0.000050311 0.000057197 0.000291921 13 1 0.000162709 0.000234949 0.000050707 14 6 -0.005161876 -0.000650293 -0.000095426 15 1 -0.000571436 -0.000218278 -0.000034376 16 1 -0.000558277 0.000055327 -0.000000961 ------------------------------------------------------------------- Cartesian Forces: Max 0.005161876 RMS 0.001163353 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 = 0.000000300 at pt 69 Maximum DWI gradient std dev = 0.009722423 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 = 0.31828 NET REACTION COORDINATE UP TO THIS POINT = 6.64115 # 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 1.484268 0.010621 0.314110 2 1 0 1.912299 -0.109588 1.294365 3 6 0 1.564879 1.173732 -0.296744 4 1 0 2.057531 2.017043 0.149520 5 1 0 1.135564 1.333209 -1.267147 6 6 0 0.744559 -1.181815 -0.238330 7 1 0 1.216084 -2.101231 0.092320 8 1 0 0.765705 -1.169949 -1.322117 9 6 0 -1.484268 0.010639 -0.314110 10 1 0 -1.912300 -0.109565 -1.294365 11 6 0 -0.744573 -1.181807 0.238329 12 1 0 -1.216108 -2.101217 -0.092322 13 1 0 -0.765718 -1.169941 1.322116 14 6 0 -1.564865 1.173750 0.296745 15 1 0 -2.057508 2.017067 -0.149518 16 1 0 -1.135548 1.333221 1.267149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076365 0.000000 3 C 1.316233 2.073461 0.000000 4 H 2.093191 2.419571 1.073793 0.000000 5 H 2.090744 3.040778 1.073046 1.823348 0.000000 6 C 1.508067 2.205095 2.494983 3.479514 2.745304 7 H 2.140335 2.428224 3.316386 4.203747 3.694593 8 H 2.141803 3.047134 2.680095 3.740514 2.530932 9 C 3.034282 3.760095 3.263492 4.096944 3.085610 10 H 3.760095 4.618342 3.838342 4.729358 3.372212 11 C 2.528904 3.053495 3.341921 4.253506 3.482338 12 H 3.452112 3.959346 4.301275 5.266429 4.325027 13 H 2.733540 2.880433 3.680380 4.416174 4.072459 14 C 3.263492 3.838342 3.185518 3.722173 3.124661 15 H 4.096944 4.729358 3.722173 4.125891 3.451444 16 H 3.085610 3.372212 3.124661 3.451444 3.403029 6 7 8 9 10 6 C 0.000000 7 H 1.084892 0.000000 8 H 1.084058 1.752359 0.000000 9 C 2.528904 3.452112 2.733540 0.000000 10 H 3.053495 3.959346 2.880433 1.076365 0.000000 11 C 1.563559 2.170445 2.171652 1.508067 2.205095 12 H 2.170445 2.439190 2.511421 2.140335 2.428224 13 H 2.171652 2.511421 3.055687 2.141803 3.047134 14 C 3.341921 4.301275 3.680380 1.316233 2.073461 15 H 4.253506 5.266428 4.416174 2.093191 2.419571 16 H 3.482338 4.325027 4.072459 2.090744 3.040778 11 12 13 14 15 11 C 0.000000 12 H 1.084892 0.000000 13 H 1.084058 1.752359 0.000000 14 C 2.494983 3.316386 2.680095 0.000000 15 H 3.479514 4.203747 3.740514 1.073793 0.000000 16 H 2.745304 3.694593 2.530932 1.073046 1.823348 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): 4.7671472 3.0879889 2.1256500 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 224.8024111556 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: "H:\Year 3 Computational\Transition States\Tutorial\chair_irc_250.chk" B after Tr= 0.000000 0.000008 0.000000 Rot= 1.000000 0.000000 0.000023 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.686970057 A.U. after 9 cycles NFock= 9 Conv=0.59D-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 3.62D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.63D-03 9.80D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.31D-05 7.63D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.70D-08 3.00D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.82D-10 2.93D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.93D-12 1.77D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.77D-15 9.18D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001157289 -0.000274651 -0.000251804 2 1 -0.000016218 -0.000119392 -0.000013769 3 6 0.004480899 -0.000625527 0.000113973 4 1 0.000483770 -0.000196733 0.000040334 5 1 0.000504962 0.000039548 0.000006825 6 6 -0.000380582 0.000899696 -0.001052565 7 1 -0.000050290 0.000061936 -0.000271312 8 1 -0.000149213 0.000215088 -0.000034922 9 6 -0.001157292 -0.000274637 0.000251804 10 1 0.000016216 -0.000119392 0.000013769 11 6 0.000380593 0.000899691 0.001052566 12 1 0.000050290 0.000061935 0.000271313 13 1 0.000149216 0.000215086 0.000034922 14 6 -0.004480907 -0.000625474 -0.000113974 15 1 -0.000483773 -0.000196728 -0.000040334 16 1 -0.000504961 0.000039554 -0.000006825 ------------------------------------------------------------------- Cartesian Forces: Max 0.004480907 RMS 0.001014858 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 = 0.000000262 at pt 69 Maximum DWI gradient std dev = 0.011628056 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 = 0.31829 NET REACTION COORDINATE UP TO THIS POINT = 6.95944 # 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 1.490983 0.008179 0.312938 2 1 0 1.911366 -0.118724 1.295735 3 6 0 1.592055 1.170418 -0.296410 4 1 0 2.093860 2.006158 0.153791 5 1 0 1.170944 1.336677 -1.269456 6 6 0 0.742061 -1.176108 -0.244703 7 1 0 1.214084 -2.099749 0.073539 8 1 0 0.754604 -1.154290 -1.328509 9 6 0 -1.490983 0.008196 -0.312938 10 1 0 -1.911367 -0.118701 -1.295735 11 6 0 -0.742074 -1.176100 0.244702 12 1 0 -1.214108 -2.099735 -0.073541 13 1 0 -0.754617 -1.154283 1.328508 14 6 0 -1.592041 1.170436 0.296411 15 1 0 -2.093837 2.006183 -0.153789 16 1 0 -1.170928 1.336690 1.269457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076437 0.000000 3 C 1.316176 2.073348 0.000000 4 H 2.093015 2.419187 1.073756 0.000000 5 H 2.090766 3.040826 1.073217 1.823626 0.000000 6 C 1.508106 2.204151 2.496266 3.480370 2.747389 7 H 2.139473 2.429902 3.312660 4.199872 3.689786 8 H 2.141947 3.049123 2.677839 3.738885 2.526212 9 C 3.046940 3.765622 3.294868 4.130471 3.125003 10 H 3.765623 4.618333 3.864511 4.760042 3.408733 11 C 2.528580 3.043593 3.353670 4.263514 3.502336 12 H 3.451113 3.945618 4.314872 5.277565 4.350588 13 H 2.724962 2.860230 3.681231 4.413861 4.081921 14 C 3.294868 3.864510 3.238812 3.782148 3.180198 15 H 4.130471 4.760042 3.782148 4.198977 3.514504 16 H 3.125003 3.408732 3.180198 3.514504 3.454047 6 7 8 9 10 6 C 0.000000 7 H 1.084987 0.000000 8 H 1.084098 1.752357 0.000000 9 C 2.528580 3.451113 2.724962 0.000000 10 H 3.043593 3.945618 2.860230 1.076437 0.000000 11 C 1.562746 2.170019 2.171524 1.508106 2.204151 12 H 2.170019 2.432642 2.518857 2.139473 2.429902 13 H 2.171524 2.518857 3.055731 2.141947 3.049123 14 C 3.353670 4.314872 3.681230 1.316176 2.073348 15 H 4.263514 5.277565 4.413861 2.093015 2.419187 16 H 3.502336 4.350588 4.081921 2.090766 3.040826 11 12 13 14 15 11 C 0.000000 12 H 1.084987 0.000000 13 H 1.084098 1.752357 0.000000 14 C 2.496266 3.312660 2.677839 0.000000 15 H 3.480370 4.199872 3.738885 1.073756 0.000000 16 H 2.747389 3.689786 2.526212 1.073217 1.823626 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): 4.7932830 3.0329893 2.1059670 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 224.3988021081 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: "H:\Year 3 Computational\Transition States\Tutorial\chair_irc_250.chk" B after Tr= 0.000000 0.000024 0.000000 Rot= 1.000000 0.000000 0.000036 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723739. 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) = -231.687658205 A.U. after 9 cycles NFock= 9 Conv=0.53D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699936. 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 3.54D-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= 1.59D-03 9.43D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.27D-05 7.45D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.44D-08 3.04D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.68D-10 2.84D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.82D-12 1.71D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.49D-15 9.25D-09. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000973006 -0.000209675 -0.000245994 2 1 -0.000030239 -0.000096629 -0.000017840 3 6 0.003878854 -0.000601303 0.000110823 4 1 0.000409267 -0.000177514 0.000040128 5 1 0.000453439 0.000024452 0.000012435 6 6 -0.000338369 0.000802508 -0.000948796 7 1 -0.000050145 0.000065462 -0.000245063 8 1 -0.000132475 0.000192670 -0.000019270 9 6 -0.000973008 -0.000209664 0.000245994 10 1 0.000030237 -0.000096629 0.000017840 11 6 0.000338379 0.000802503 0.000948797 12 1 0.000050146 0.000065461 0.000245063 13 1 0.000132478 0.000192669 0.000019270 14 6 -0.003878861 -0.000601258 -0.000110824 15 1 -0.000409269 -0.000177510 -0.000040128 16 1 -0.000453438 0.000024457 -0.000012435 ------------------------------------------------------------------- Cartesian Forces: Max 0.003878861 RMS 0.000881966 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 = 0.000000231 at pt 69 Maximum DWI gradient std dev = 0.013933491 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 = 0.31830 NET REACTION COORDINATE UP TO THIS POINT = 7.27774 # 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 1.497442 0.005823 0.311677 2 1 0 1.909388 -0.127418 1.297282 3 6 0 1.619148 1.166835 -0.296110 4 1 0 2.129477 1.995032 0.158350 5 1 0 1.207152 1.339571 -1.272096 6 6 0 0.739517 -1.170237 -0.251175 7 1 0 1.211966 -2.098007 0.054474 8 1 0 0.743353 -1.138302 -1.334829 9 6 0 -1.497442 0.005840 -0.311677 10 1 0 -1.909390 -0.127395 -1.297282 11 6 0 -0.739531 -1.170228 0.251174 12 1 0 -1.211990 -2.097993 -0.054476 13 1 0 -0.743366 -1.138294 1.334828 14 6 0 -1.619134 1.166853 0.296112 15 1 0 -2.129454 1.995057 -0.158348 16 1 0 -1.207137 1.339583 1.272097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076508 0.000000 3 C 1.316118 2.073217 0.000000 4 H 2.092828 2.418760 1.073723 0.000000 5 H 2.090811 3.040871 1.073371 1.823866 0.000000 6 C 1.508101 2.203131 2.497533 3.481182 2.749563 7 H 2.138633 2.431911 3.308761 4.195901 3.684664 8 H 2.142114 3.051153 2.675744 3.737473 2.521685 9 C 3.059069 3.770013 3.325851 4.163214 3.164818 10 H 3.770013 4.616799 3.889467 4.789155 3.444627 11 C 2.528004 3.032914 3.365227 4.273020 3.522644 12 H 3.449802 3.931083 4.328144 5.288057 4.376264 13 H 2.716075 2.839082 3.681719 4.410790 4.091502 14 C 3.325851 3.889467 3.291990 3.841477 3.236820 15 H 4.163214 4.789155 3.841477 4.270690 3.578134 16 H 3.164818 3.444627 3.236820 3.578134 3.507380 6 7 8 9 10 6 C 0.000000 7 H 1.085074 0.000000 8 H 1.084132 1.752369 0.000000 9 C 2.528004 3.449802 2.716075 0.000000 10 H 3.032914 3.931083 2.839082 1.076508 0.000000 11 C 1.562030 2.169747 2.171490 1.508101 2.203131 12 H 2.169747 2.426403 2.526594 2.138633 2.431911 13 H 2.171490 2.526594 3.055717 2.142114 3.051153 14 C 3.365227 4.328144 3.681719 1.316118 2.073217 15 H 4.273020 5.288057 4.410789 2.092828 2.418760 16 H 3.522643 4.376264 4.091502 2.090811 3.040871 11 12 13 14 15 11 C 0.000000 12 H 1.085074 0.000000 13 H 1.084132 1.752369 0.000000 14 C 2.497533 3.308761 2.675744 0.000000 15 H 3.481182 4.195901 3.737473 1.073723 0.000000 16 H 2.749563 3.684664 2.521685 1.073371 1.823866 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): 4.8208259 2.9796044 2.0867826 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 224.0115686196 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: "H:\Year 3 Computational\Transition States\Tutorial\chair_irc_250.chk" B after Tr= 0.000000 0.000033 0.000000 Rot= 1.000000 0.000000 0.000048 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.688255532 A.U. after 9 cycles NFock= 9 Conv=0.50D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=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 3.45D-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= 1.54D-03 9.08D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.23D-05 7.24D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.18D-08 3.08D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.54D-10 2.76D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.73D-12 1.64D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.19D-15 9.25D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000818806 -0.000142345 -0.000232498 2 1 -0.000038232 -0.000074504 -0.000021820 3 6 0.003343483 -0.000577660 0.000090821 4 1 0.000345465 -0.000159923 0.000035309 5 1 0.000403672 0.000009990 0.000017120 6 6 -0.000292398 0.000708911 -0.000825646 7 1 -0.000049230 0.000067064 -0.000214339 8 1 -0.000113347 0.000168443 -0.000005247 9 6 -0.000818807 -0.000142335 0.000232498 10 1 0.000038231 -0.000074505 0.000021820 11 6 0.000292407 0.000708907 0.000825646 12 1 0.000049231 0.000067063 0.000214339 13 1 0.000113349 0.000168441 0.000005247 14 6 -0.003343490 -0.000577621 -0.000090822 15 1 -0.000345467 -0.000159919 -0.000035309 16 1 -0.000403671 0.000009994 -0.000017120 ------------------------------------------------------------------- Cartesian Forces: Max 0.003343490 RMS 0.000762300 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 = 0.000000207 at pt 70 Maximum DWI gradient std dev = 0.016565497 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 = 0.31830 NET REACTION COORDINATE UP TO THIS POINT = 7.59603 # 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 1.503693 0.003631 0.310378 2 1 0 1.906534 -0.135450 1.299012 3 6 0 1.646240 1.162942 -0.295994 4 1 0 2.164598 1.983669 0.162840 5 1 0 1.244146 1.341695 -1.275173 6 6 0 0.736986 -1.164221 -0.257553 7 1 0 1.209705 -2.095964 0.035622 8 1 0 0.732278 -1.122250 -1.340889 9 6 0 -1.503693 0.003649 -0.310378 10 1 0 -1.906536 -0.135427 -1.299012 11 6 0 -0.737000 -1.164213 0.257552 12 1 0 -1.209730 -2.095950 -0.035624 13 1 0 -0.732291 -1.122243 1.340888 14 6 0 -1.646227 1.162960 0.295995 15 1 0 -2.164575 1.983694 -0.162838 16 1 0 -1.244131 1.341708 1.275174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076578 0.000000 3 C 1.316058 2.073070 0.000000 4 H 2.092633 2.418295 1.073693 0.000000 5 H 2.090874 3.040912 1.073510 1.824073 0.000000 6 C 1.508066 2.202068 2.498782 3.481956 2.751796 7 H 2.137807 2.434201 3.304693 4.191826 3.679249 8 H 2.142282 3.053150 2.673805 3.736237 2.517410 9 C 3.070783 3.773478 3.356523 4.195327 3.204968 10 H 3.773478 4.614025 3.913314 4.816815 3.479835 11 C 2.527322 3.021798 3.376669 4.282219 3.543129 12 H 3.448278 3.916109 4.341052 5.297996 4.401749 13 H 2.707243 2.817607 3.682236 4.407544 4.101349 14 C 3.356523 3.913314 3.345264 3.900471 3.294658 15 H 4.195327 4.816815 3.900471 4.341405 3.642640 16 H 3.204968 3.479835 3.294658 3.642640 3.563116 6 7 8 9 10 6 C 0.000000 7 H 1.085154 0.000000 8 H 1.084159 1.752381 0.000000 9 C 2.527322 3.448278 2.707243 0.000000 10 H 3.021798 3.916109 2.817607 1.076578 0.000000 11 C 1.561399 2.169579 2.171531 1.508066 2.202068 12 H 2.169579 2.420484 2.534403 2.137807 2.434201 13 H 2.171531 2.534403 3.055632 2.142282 3.053150 14 C 3.376669 4.341052 3.682236 1.316058 2.073070 15 H 4.282219 5.297996 4.407544 2.092633 2.418295 16 H 3.543129 4.401749 4.101349 2.090874 3.040912 11 12 13 14 15 11 C 0.000000 12 H 1.085154 0.000000 13 H 1.084159 1.752381 0.000000 14 C 2.498782 3.304693 2.673805 0.000000 15 H 3.481956 4.191826 3.736237 1.073693 0.000000 16 H 2.751796 3.679249 2.517410 1.073510 1.824073 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): 4.8498784 2.9275067 2.0679590 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 223.6370074511 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: "H:\Year 3 Computational\Transition States\Tutorial\chair_irc_250.chk" B after Tr= 0.000000 0.000034 0.000000 Rot= 1.000000 0.000000 0.000060 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.688770055 A.U. after 9 cycles NFock= 9 Conv=0.59D-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 3.37D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.49D-03 8.86D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.19D-05 7.00D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.93D-08 3.12D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.41D-10 2.67D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.63D-12 1.58D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.88D-15 9.17D-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 0.000688772 -0.000074007 -0.000212740 2 1 -0.000041911 -0.000053091 -0.000025094 3 6 0.002864516 -0.000554719 0.000058785 4 1 0.000290301 -0.000143300 0.000027530 5 1 0.000356043 -0.000003892 0.000020508 6 6 -0.000243717 0.000619401 -0.000691036 7 1 -0.000046989 0.000066248 -0.000180764 8 1 -0.000092980 0.000143339 0.000005908 9 6 -0.000688773 -0.000073999 0.000212740 10 1 0.000041910 -0.000053091 0.000025094 11 6 0.000243725 0.000619397 0.000691037 12 1 0.000046990 0.000066248 0.000180764 13 1 0.000092982 0.000143338 -0.000005908 14 6 -0.002864522 -0.000554686 -0.000058785 15 1 -0.000290303 -0.000143297 -0.000027530 16 1 -0.000356044 -0.000003888 -0.000020508 ------------------------------------------------------------------- Cartesian Forces: Max 0.002864522 RMS 0.000654116 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 = 0.000000189 at pt 70 Maximum DWI gradient std dev = 0.019481332 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31830 NET REACTION COORDINATE UP TO THIS POINT = 7.91433 # 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 1.509764 0.001696 0.309106 2 1 0 1.902885 -0.142544 1.300982 3 6 0 1.673414 1.158688 -0.296236 4 1 0 2.199387 1.972094 0.166883 5 1 0 1.281947 1.342798 -1.278858 6 6 0 0.734536 -1.158087 -0.263638 7 1 0 1.207305 -2.093589 0.017510 8 1 0 0.721724 -1.106421 -1.346510 9 6 0 -1.509764 0.001714 -0.309106 10 1 0 -1.902886 -0.142520 -1.300982 11 6 0 -0.734549 -1.158079 0.263637 12 1 0 -1.207329 -2.093575 -0.017512 13 1 0 -0.721737 -1.106414 1.346509 14 6 0 -1.673401 1.158707 0.296237 15 1 0 -2.199365 1.972120 -0.166881 16 1 0 -1.281931 1.342812 1.278859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076646 0.000000 3 C 1.315998 2.072912 0.000000 4 H 2.092433 2.417806 1.073665 0.000000 5 H 2.090953 3.040950 1.073634 1.824247 0.000000 6 C 1.508015 2.201000 2.500000 3.482696 2.754043 7 H 2.136990 2.436742 3.300455 4.187639 3.673540 8 H 2.142427 3.055063 2.671986 3.735117 2.513384 9 C 3.082164 3.776157 3.386943 4.226910 3.245393 10 H 3.776157 4.610218 3.936062 4.843023 3.514231 11 C 2.526675 3.010557 3.388090 4.291308 3.563696 12 H 3.446656 3.901074 4.353572 5.307484 4.426754 13 H 2.698835 2.796383 3.683211 4.404736 4.111683 14 C 3.386943 3.936062 3.398852 3.959396 3.353937 15 H 4.226910 4.843023 3.959396 4.411396 3.708378 16 H 3.245393 3.514231 3.353937 3.708378 3.621518 6 7 8 9 10 6 C 0.000000 7 H 1.085227 0.000000 8 H 1.084180 1.752381 0.000000 9 C 2.526675 3.446656 2.698835 0.000000 10 H 3.010557 3.901074 2.796383 1.076646 0.000000 11 C 1.560842 2.169460 2.171629 1.508015 2.201000 12 H 2.169460 2.414888 2.542038 2.136990 2.436742 13 H 2.171629 2.542038 3.055476 2.142427 3.055063 14 C 3.388090 4.353572 3.683211 1.315998 2.072912 15 H 4.291308 5.307484 4.404736 2.092433 2.417806 16 H 3.563696 4.426754 4.111683 2.090953 3.040950 11 12 13 14 15 11 C 0.000000 12 H 1.085227 0.000000 13 H 1.084180 1.752381 0.000000 14 C 2.500000 3.300455 2.671986 0.000000 15 H 3.482696 4.187639 3.735117 1.073665 0.000000 16 H 2.754043 3.673540 2.513384 1.073634 1.824247 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): 4.8805391 2.8764123 2.0493777 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 223.2716755523 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: "H:\Year 3 Computational\Transition States\Tutorial\chair_irc_250.chk" B after Tr= 0.000000 0.000026 0.000000 Rot= 1.000000 0.000000 0.000072 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723481. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.689209061 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=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 3.36D-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= 1.44D-03 8.62D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.15D-05 6.75D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.69D-08 3.14D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.29D-10 2.59D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.54D-12 1.51D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.57D-15 8.97D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000576251 -0.000005690 -0.000188664 2 1 -0.000043197 -0.000032383 -0.000027574 3 6 0.002433978 -0.000532999 0.000019538 4 1 0.000242199 -0.000127058 0.000018434 5 1 0.000311265 -0.000017289 0.000022732 6 6 -0.000194346 0.000534246 -0.000553581 7 1 -0.000043080 0.000062811 -0.000146209 8 1 -0.000072656 0.000118343 0.000013393 9 6 -0.000576251 -0.000005683 0.000188664 10 1 0.000043197 -0.000032383 0.000027574 11 6 0.000194352 0.000534243 0.000553582 12 1 0.000043081 0.000062810 0.000146209 13 1 0.000072658 0.000118342 -0.000013393 14 6 -0.002433984 -0.000532971 -0.000019538 15 1 -0.000242200 -0.000127055 -0.000018435 16 1 -0.000311266 -0.000017285 -0.000022732 ------------------------------------------------------------------- Cartesian Forces: Max 0.002433984 RMS 0.000556373 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 = 0.000000177 at pt 70 Maximum DWI gradient std dev = 0.022738832 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 = 0.31828 NET REACTION COORDINATE UP TO THIS POINT = 8.23261 # 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 1.515637 0.000132 0.307937 2 1 0 1.898371 -0.148335 1.303317 3 6 0 1.700735 1.154014 -0.297036 4 1 0 2.233923 1.960365 0.170088 5 1 0 1.320657 1.342549 -1.283407 6 6 0 0.732242 -1.151870 -0.269229 7 1 0 1.204804 -2.090860 0.000683 8 1 0 0.712047 -1.091123 -1.351534 9 6 0 -1.515637 0.000149 -0.307937 10 1 0 -1.898372 -0.148312 -1.303317 11 6 0 -0.732256 -1.151862 0.269228 12 1 0 -1.204828 -2.090847 -0.000685 13 1 0 -0.712059 -1.091117 1.351533 14 6 0 -1.700721 1.154034 0.297037 15 1 0 -2.233901 1.960391 -0.170086 16 1 0 -1.320642 1.342563 1.283409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076712 0.000000 3 C 1.315940 2.072752 0.000000 4 H 2.092236 2.417317 1.073637 0.000000 5 H 2.091047 3.040991 1.073747 1.824391 0.000000 6 C 1.507958 2.199963 2.501171 3.483397 2.756250 7 H 2.136181 2.439527 3.296027 4.183326 3.667507 8 H 2.142531 3.056869 2.670227 3.734036 2.509543 9 C 3.093206 3.778046 3.417100 4.257952 3.286053 10 H 3.778046 4.605409 3.957553 4.867577 3.547564 11 C 2.526185 2.999433 3.399583 4.300466 3.584301 12 H 3.445050 3.886337 4.365689 5.316624 4.451029 13 H 2.691198 2.775879 3.685101 4.402973 4.122811 14 C 3.417100 3.957553 3.452945 4.018422 3.414977 15 H 4.257952 4.867577 4.018422 4.480756 3.775724 16 H 3.286053 3.547564 3.414977 3.775724 3.683070 6 7 8 9 10 6 C 0.000000 7 H 1.085297 0.000000 8 H 1.084197 1.752363 0.000000 9 C 2.526185 3.445050 2.691198 0.000000 10 H 2.999433 3.886337 2.775879 1.076712 0.000000 11 C 1.560349 2.169340 2.171766 1.507958 2.199963 12 H 2.169340 2.409633 2.549245 2.136181 2.439527 13 H 2.171766 2.549245 3.055266 2.142531 3.056869 14 C 3.399583 4.365689 3.685101 1.315940 2.072752 15 H 4.300466 5.316624 4.402973 2.092236 2.417317 16 H 3.584301 4.451029 4.122811 2.091047 3.040991 11 12 13 14 15 11 C 0.000000 12 H 1.085297 0.000000 13 H 1.084197 1.752363 0.000000 14 C 2.501171 3.296027 2.670227 0.000000 15 H 3.483397 4.183326 3.734036 1.073637 0.000000 16 H 2.756250 3.667507 2.509543 1.073747 1.824391 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): 4.9128693 2.8261413 2.0309699 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 222.9131038642 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: "H:\Year 3 Computational\Transition States\Tutorial\chair_irc_250.chk" B after Tr= 0.000000 0.000010 0.000000 Rot= 1.000000 0.000000 0.000086 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723481. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.689579649 A.U. after 9 cycles NFock= 9 Conv=0.82D-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= 4.78D-02 3.36D-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= 1.38D-03 8.35D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-05 6.48D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.44D-08 3.16D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.16D-10 2.50D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.46D-12 1.44D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.25D-15 8.64D-09. 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 0.000475664 0.000062029 -0.000162713 2 1 -0.000043863 -0.000012294 -0.000029858 3 6 0.002046349 -0.000513474 -0.000022235 4 1 0.000200119 -0.000110782 0.000009501 5 1 0.000270244 -0.000030406 0.000024679 6 6 -0.000146852 0.000453739 -0.000421366 7 1 -0.000037425 0.000056808 -0.000112498 8 1 -0.000053603 0.000094364 0.000016902 9 6 -0.000475663 0.000062035 0.000162713 10 1 0.000043863 -0.000012295 0.000029858 11 6 0.000146858 0.000453737 0.000421367 12 1 0.000037426 0.000056808 0.000112498 13 1 0.000053604 0.000094363 -0.000016902 14 6 -0.002046355 -0.000513451 0.000022235 15 1 -0.000200120 -0.000110779 -0.000009501 16 1 -0.000270245 -0.000030403 -0.000024679 ------------------------------------------------------------------- Cartesian Forces: Max 0.002046355 RMS 0.000468711 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 = 0.000000176 at pt 37 Maximum DWI gradient std dev = 0.026617698 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31826 NET REACTION COORDINATE UP TO THIS POINT = 8.55087 # 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 1.521220 -0.000919 0.306958 2 1 0 1.892722 -0.152352 1.306209 3 6 0 1.728228 1.148852 -0.298626 4 1 0 2.268154 1.948585 0.172061 5 1 0 1.360462 1.340527 -1.289165 6 6 0 0.730186 -1.145632 -0.274127 7 1 0 1.202288 -2.087768 -0.014287 8 1 0 0.703603 -1.076707 -1.355818 9 6 0 -1.521220 -0.000901 -0.306958 10 1 0 -1.892723 -0.152329 -1.306209 11 6 0 -0.730199 -1.145624 0.274125 12 1 0 -1.202312 -2.087754 0.014285 13 1 0 -0.703616 -1.076701 1.355817 14 6 0 -1.728215 1.148872 0.298627 15 1 0 -2.268132 1.948611 -0.172059 16 1 0 -1.360446 1.340541 1.289166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076776 0.000000 3 C 1.315887 2.072604 0.000000 4 H 2.092049 2.416853 1.073609 0.000000 5 H 2.091155 3.041045 1.073852 1.824506 0.000000 6 C 1.507900 2.198989 2.502269 3.484050 2.758358 7 H 2.135382 2.442589 3.291379 4.178868 3.661084 8 H 2.142579 3.058565 2.668451 3.732911 2.505779 9 C 3.103762 3.778921 3.446871 4.288276 3.326898 10 H 3.778921 4.599382 3.977385 4.889992 3.579403 11 C 2.525929 2.988561 3.411236 4.309834 3.604953 12 H 3.443569 3.872219 4.377397 5.325510 4.474361 13 H 2.684643 2.756420 3.688378 4.402845 4.135134 14 C 3.446871 3.977385 3.507665 4.077564 3.478181 15 H 4.288276 4.889992 4.077564 4.549320 3.845047 16 H 3.326898 3.579403 3.478181 3.845047 3.748484 6 7 8 9 10 6 C 0.000000 7 H 1.085365 0.000000 8 H 1.084211 1.752323 0.000000 9 C 2.525929 3.443569 2.684643 0.000000 10 H 2.988561 3.872219 2.756420 1.076776 0.000000 11 C 1.559906 2.169176 2.171924 1.507900 2.198989 12 H 2.169176 2.404770 2.555761 2.135382 2.442589 13 H 2.171924 2.555761 3.055034 2.142579 3.058565 14 C 3.411236 4.377397 3.688378 1.315887 2.072604 15 H 4.309834 5.325510 4.402845 2.092049 2.416853 16 H 3.604953 4.474361 4.135134 2.091155 3.041045 11 12 13 14 15 11 C 0.000000 12 H 1.085365 0.000000 13 H 1.084211 1.752323 0.000000 14 C 2.502269 3.291379 2.668451 0.000000 15 H 3.484050 4.178868 3.732911 1.073609 0.000000 16 H 2.758358 3.661084 2.505779 1.073852 1.824506 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): 4.9468522 2.7766710 2.0127423 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 222.5604231115 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: "H:\Year 3 Computational\Transition States\Tutorial\chair_irc_250.chk" B after Tr= 0.000000 -0.000013 0.000000 Rot= 1.000000 0.000000 0.000103 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723397. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.689889127 A.U. after 9 cycles NFock= 9 Conv=0.99D-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= 4.75D-02 3.36D-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= 1.33D-03 8.07D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.06D-05 6.19D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.21D-08 3.18D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.04D-10 2.41D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.38D-12 1.37D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.94D-15 8.20D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-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 0.000384027 0.000129008 -0.000137509 2 1 -0.000045256 0.000007381 -0.000033449 3 6 0.001698469 -0.000497664 -0.000062196 4 1 0.000163592 -0.000094198 0.000001902 5 1 0.000233921 -0.000043577 0.000028128 6 6 -0.000103708 0.000378356 -0.000300979 7 1 -0.000030241 0.000048545 -0.000081184 8 1 -0.000036806 0.000072136 0.000016651 9 6 -0.000384025 0.000129012 0.000137509 10 1 0.000045256 0.000007380 0.000033449 11 6 0.000103713 0.000378354 0.000300979 12 1 0.000030241 0.000048545 0.000081184 13 1 0.000036806 0.000072136 -0.000016651 14 6 -0.001698475 -0.000497645 0.000062196 15 1 -0.000163593 -0.000094196 -0.000001902 16 1 -0.000233921 -0.000043574 -0.000028128 ------------------------------------------------------------------- Cartesian Forces: Max 0.001698475 RMS 0.000391409 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 = 0.000000185 at pt 41 Maximum DWI gradient std dev = 0.031894280 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 = 0.31822 NET REACTION COORDINATE UP TO THIS POINT = 8.86909 # 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 1.526336 -0.001279 0.306260 2 1 0 1.885461 -0.153999 1.309901 3 6 0 1.755855 1.143134 -0.301255 4 1 0 2.301864 1.936915 0.172413 5 1 0 1.401594 1.336223 -1.296542 6 6 0 0.728450 -1.139465 -0.278128 7 1 0 1.199890 -2.084315 -0.026792 8 1 0 0.696756 -1.063584 -1.359232 9 6 0 -1.526336 -0.001261 -0.306260 10 1 0 -1.885463 -0.153976 -1.309902 11 6 0 -0.728463 -1.139457 0.278127 12 1 0 -1.199914 -2.084302 0.026790 13 1 0 -0.696768 -1.063577 1.359231 14 6 0 -1.755841 1.143154 0.301256 15 1 0 -2.301842 1.936941 -0.172411 16 1 0 -1.401578 1.336238 1.296543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076842 0.000000 3 C 1.315840 2.072480 0.000000 4 H 2.091879 2.416442 1.073581 0.000000 5 H 2.091279 3.041124 1.073955 1.824594 0.000000 6 C 1.507846 2.198103 2.503269 3.484643 2.760312 7 H 2.134603 2.445993 3.286465 4.174245 3.654180 8 H 2.142559 3.060170 2.666573 3.731662 2.501959 9 C 3.113516 3.778315 3.475980 4.317496 3.367832 10 H 3.778315 4.591648 3.994879 4.909459 3.609101 11 C 2.525937 2.977967 3.423119 4.319505 3.625702 12 H 3.442313 3.859013 4.388681 5.334214 4.496558 13 H 2.679443 2.738188 3.693527 4.404916 4.149131 14 C 3.475980 3.994879 3.563008 4.136621 3.543957 15 H 4.317496 4.909459 4.136621 4.616602 3.916627 16 H 3.367832 3.609101 3.543957 3.916627 3.818620 6 7 8 9 10 6 C 0.000000 7 H 1.085434 0.000000 8 H 1.084227 1.752265 0.000000 9 C 2.525937 3.442313 2.679443 0.000000 10 H 2.977967 3.859013 2.738188 1.076842 0.000000 11 C 1.559492 2.168935 2.172084 1.507846 2.198103 12 H 2.168935 2.400402 2.561304 2.134603 2.445993 13 H 2.172084 2.561304 3.054824 2.142559 3.060170 14 C 3.423119 4.388681 3.693527 1.315840 2.072480 15 H 4.319505 5.334214 4.404916 2.091879 2.416442 16 H 3.625702 4.496558 4.149131 2.091279 3.041124 11 12 13 14 15 11 C 0.000000 12 H 1.085434 0.000000 13 H 1.084227 1.752265 0.000000 14 C 2.503269 3.286466 2.666573 0.000000 15 H 3.484643 4.174245 3.731662 1.073581 0.000000 16 H 2.760312 3.654180 2.501959 1.073955 1.824594 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): 4.9823443 2.7281781 1.9947959 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 222.2147928023 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: "H:\Year 3 Computational\Transition States\Tutorial\chair_irc_250.chk" B after Tr= 0.000000 -0.000043 0.000000 Rot= 1.000000 0.000000 0.000126 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723369. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690145268 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=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= 4.72D-02 3.36D-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= 1.26D-03 7.75D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.01D-05 5.87D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.97D-08 3.19D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.91D-10 2.32D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.30D-12 1.30D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.63D-15 7.66D-09. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000301620 0.000195271 -0.000115443 2 1 -0.000048188 0.000026922 -0.000040850 3 6 0.001389220 -0.000487356 -0.000096742 4 1 0.000132584 -0.000077263 -0.000003695 5 1 0.000203162 -0.000057267 0.000035882 6 6 -0.000066876 0.000308871 -0.000196895 7 1 -0.000022052 0.000038592 -0.000053432 8 1 -0.000022881 0.000052220 0.000013395 9 6 -0.000301618 0.000195275 0.000115443 10 1 0.000048189 0.000026921 0.000040850 11 6 0.000066880 0.000308870 0.000196896 12 1 0.000022053 0.000038592 0.000053432 13 1 0.000022882 0.000052220 -0.000013395 14 6 -0.001389225 -0.000487340 0.000096741 15 1 -0.000132585 -0.000077262 0.000003694 16 1 -0.000203163 -0.000057265 -0.000035882 ------------------------------------------------------------------- Cartesian Forces: Max 0.001389225 RMS 0.000325337 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 = 0.000000174 at pt 47 Maximum DWI gradient std dev = 0.040299602 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 = 0.31815 NET REACTION COORDINATE UP TO THIS POINT = 9.18724 # 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 1.530728 -0.000751 0.305927 2 1 0 1.875974 -0.152588 1.314635 3 6 0 1.783469 1.136804 -0.305161 4 1 0 2.334657 1.925584 0.170789 5 1 0 1.444240 1.329078 -1.305941 6 6 0 0.727116 -1.133502 -0.281036 7 1 0 1.197782 -2.080525 -0.036196 8 1 0 0.691856 -1.052235 -1.361658 9 6 0 -1.530728 -0.000733 -0.305927 10 1 0 -1.875976 -0.152566 -1.314635 11 6 0 -0.727129 -1.133494 0.281035 12 1 0 -1.197806 -2.080511 0.036195 13 1 0 -0.691868 -1.052228 1.361657 14 6 0 -1.783456 1.136824 0.305162 15 1 0 -2.334635 1.925611 -0.170787 16 1 0 -1.444225 1.329094 1.305942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076913 0.000000 3 C 1.315803 2.072397 0.000000 4 H 2.091729 2.416107 1.073550 0.000000 5 H 2.091422 3.041242 1.074061 1.824662 0.000000 6 C 1.507794 2.197324 2.504147 3.485160 2.762064 7 H 2.133861 2.449822 3.281246 4.169440 3.646695 8 H 2.142467 3.061706 2.664525 3.730227 2.497967 9 C 3.121999 3.775566 3.503982 4.345015 3.408645 10 H 3.775566 4.581505 4.009121 4.924898 3.635819 11 C 2.526192 2.967600 3.435256 4.329509 3.646587 12 H 3.441374 3.847001 4.399504 5.342772 4.517415 13 H 2.675837 2.721282 3.701005 4.409693 4.165292 14 C 3.503982 4.009121 3.618763 4.195123 3.612566 15 H 4.345015 4.924898 4.195123 4.681770 3.990529 16 H 3.408645 3.635819 3.612566 3.990529 3.894248 6 7 8 9 10 6 C 0.000000 7 H 1.085507 0.000000 8 H 1.084247 1.752195 0.000000 9 C 2.526192 3.441374 2.675837 0.000000 10 H 2.967600 3.847001 2.721282 1.076913 0.000000 11 C 1.559087 2.168591 2.172225 1.507794 2.197324 12 H 2.168591 2.396682 2.565573 2.133861 2.449822 13 H 2.172225 2.565573 3.054691 2.142467 3.061706 14 C 3.435256 4.399504 3.701005 1.315803 2.072397 15 H 4.329509 5.342772 4.409693 2.091729 2.416107 16 H 3.646587 4.517415 4.165292 2.091422 3.041242 11 12 13 14 15 11 C 0.000000 12 H 1.085507 0.000000 13 H 1.084247 1.752195 0.000000 14 C 2.504147 3.281246 2.664525 0.000000 15 H 3.485160 4.169440 3.730227 1.073550 0.000000 16 H 2.762064 3.646695 2.497967 1.074061 1.824662 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): 5.0190273 2.6810639 1.9773300 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 221.8795451381 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: "H:\Year 3 Computational\Transition States\Tutorial\chair_irc_250.chk" B after Tr= 0.000000 -0.000078 0.000000 Rot= 1.000000 0.000000 0.000153 0.000000 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723225. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690356403 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 3.37D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.19D-03 7.41D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.59D-06 5.52D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.73D-08 3.19D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.79D-10 2.22D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.22D-12 1.24D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.32D-15 7.50D-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 0.000231407 0.000260188 -0.000098125 2 1 -0.000053043 0.000046524 -0.000055349 3 6 0.001119015 -0.000483803 -0.000123448 4 1 0.000107142 -0.000060286 -0.000007292 5 1 0.000178690 -0.000071923 0.000051460 6 6 -0.000037463 0.000246253 -0.000111524 7 1 -0.000013776 0.000027981 -0.000030074 8 1 -0.000012014 0.000035058 0.000008564 9 6 -0.000231404 0.000260191 0.000098126 10 1 0.000053043 0.000046523 0.000055349 11 6 0.000037466 0.000246252 0.000111524 12 1 0.000013776 0.000027980 0.000030074 13 1 0.000012014 0.000035058 -0.000008564 14 6 -0.001119021 -0.000483790 0.000123447 15 1 -0.000107143 -0.000060285 0.000007292 16 1 -0.000178691 -0.000071921 -0.000051460 ------------------------------------------------------------------- Cartesian Forces: Max 0.001119021 RMS 0.000271810 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 = 0.000000178 at pt 63 Maximum DWI gradient std dev = 0.054992477 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 = 0.31806 NET REACTION COORDINATE UP TO THIS POINT = 9.50530 # 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 1.534112 0.000857 0.306011 2 1 0 1.863669 -0.147465 1.320557 3 6 0 1.810801 1.129843 -0.310508 4 1 0 2.365987 1.914868 0.166932 5 1 0 1.488406 1.318601 -1.317623 6 6 0 0.726253 -1.127905 -0.282681 7 1 0 1.196151 -2.076444 -0.041914 8 1 0 0.689198 -1.043167 -1.363006 9 6 0 -1.534112 0.000875 -0.306011 10 1 0 -1.863671 -0.147442 -1.320557 11 6 0 -0.726266 -1.127896 0.282680 12 1 0 -1.196175 -2.076430 0.041912 13 1 0 -0.689210 -1.043161 1.363005 14 6 0 -1.810788 1.129864 0.310509 15 1 0 -2.365965 1.914895 -0.166930 16 1 0 -1.488391 1.318617 1.317624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076991 0.000000 3 C 1.315775 2.072362 0.000000 4 H 2.091602 2.415862 1.073520 0.000000 5 H 2.091585 3.041408 1.074174 1.824716 0.000000 6 C 1.507746 2.196668 2.504884 3.485591 2.763579 7 H 2.133178 2.454153 3.275701 4.164458 3.638568 8 H 2.142308 3.063196 2.662277 3.728580 2.493741 9 C 3.128669 3.769966 3.530302 4.370105 3.448967 10 H 3.769966 4.568210 4.019129 4.935155 3.658649 11 C 2.526646 2.957398 3.447604 4.339798 3.667573 12 H 3.440834 3.836468 4.409795 5.351177 4.536689 13 H 2.674017 2.705784 3.711152 4.417551 4.183981 14 C 3.530302 4.019129 3.674448 4.252328 3.683900 15 H 4.370105 4.935155 4.252328 4.743716 4.066428 16 H 3.448967 3.658649 3.683900 4.066428 3.975657 6 7 8 9 10 6 C 0.000000 7 H 1.085587 0.000000 8 H 1.084276 1.752126 0.000000 9 C 2.526646 3.440834 2.674017 0.000000 10 H 2.957398 3.836468 2.705784 1.076991 0.000000 11 C 1.558669 2.168131 2.172326 1.507746 2.196668 12 H 2.168131 2.393794 2.568279 2.133178 2.454153 13 H 2.172326 2.568279 3.054692 2.142308 3.063196 14 C 3.447604 4.409795 3.711152 1.315775 2.072362 15 H 4.339798 5.351177 4.417551 2.091602 2.415862 16 H 3.667573 4.536689 4.183981 2.091585 3.041408 11 12 13 14 15 11 C 0.000000 12 H 1.085587 0.000000 13 H 1.084276 1.752126 0.000000 14 C 2.504884 3.275701 2.662277 0.000000 15 H 3.485591 4.164458 3.728580 1.073520 0.000000 16 H 2.763579 3.638568 2.493741 1.074174 1.824716 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): 5.0563991 2.6359267 1.9606201 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 221.5598192180 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: "H:\Year 3 Computational\Transition States\Tutorial\chair_irc_250.chk" B after Tr= 0.000000 -0.000119 0.000000 Rot= 1.000000 0.000000 0.000186 0.000000 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.690531248 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=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= 4.65D-02 3.37D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.12D-03 7.03D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.03D-06 5.15D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.48D-08 3.19D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.66D-10 2.12D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.14D-12 1.21D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.01D-15 7.54D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000177045 0.000321442 -0.000085921 2 1 -0.000059751 0.000065893 -0.000079965 3 6 0.000889139 -0.000486473 -0.000141484 4 1 0.000086995 -0.000044145 -0.000009699 5 1 0.000160781 -0.000087497 0.000077948 6 6 -0.000015599 0.000191345 -0.000045567 7 1 -0.000006713 0.000018410 -0.000011724 8 1 -0.000003945 0.000021019 0.000004376 9 6 -0.000177042 0.000321444 0.000085921 10 1 0.000059752 0.000065892 0.000079965 11 6 0.000015602 0.000191344 0.000045567 12 1 0.000006713 0.000018410 0.000011724 13 1 0.000003945 0.000021019 -0.000004377 14 6 -0.000889145 -0.000486463 0.000141483 15 1 -0.000086996 -0.000044144 0.000009699 16 1 -0.000160782 -0.000087495 -0.000077948 ------------------------------------------------------------------- Cartesian Forces: Max 0.000889145 RMS 0.000232085 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 = 0.000000187 at pt 87 Maximum DWI gradient std dev = 0.079985420 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 = 0.31798 NET REACTION COORDINATE UP TO THIS POINT = 9.82328 # 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 1.536264 0.003660 0.306504 2 1 0 1.848218 -0.138225 1.327603 3 6 0 1.837492 1.122294 -0.317301 4 1 0 2.395296 1.905026 0.160788 5 1 0 1.533810 1.304545 -1.331532 6 6 0 0.725894 -1.122825 -0.282985 7 1 0 1.195140 -2.072143 -0.043600 8 1 0 0.688912 -1.036768 -1.363249 9 6 0 -1.536264 0.003678 -0.306504 10 1 0 -1.848220 -0.138203 -1.327604 11 6 0 -0.725907 -1.122817 0.282984 12 1 0 -1.195164 -2.072129 0.043598 13 1 0 -0.688923 -1.036761 1.363248 14 6 0 -1.837479 1.122314 0.317302 15 1 0 -2.395274 1.905054 -0.160786 16 1 0 -1.533795 1.304562 1.331534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077076 0.000000 3 C 1.315755 2.072373 0.000000 4 H 2.091498 2.415705 1.073491 0.000000 5 H 2.091763 3.041618 1.074293 1.824762 0.000000 6 C 1.507702 2.196143 2.505472 3.485932 2.764834 7 H 2.132579 2.459013 3.269855 4.159329 3.629805 8 H 2.142095 3.064647 2.659848 3.726740 2.489298 9 C 3.133082 3.761005 3.554384 4.392112 3.488308 10 H 3.761005 4.551239 4.024182 4.939385 3.676909 11 C 2.527235 2.947333 3.460040 4.350250 3.688505 12 H 3.440743 3.827640 4.419455 5.359375 4.554142 13 H 2.674069 2.691789 3.724049 4.428593 4.205247 14 C 3.554384 4.024182 3.729361 4.307380 3.757320 15 H 4.392112 4.939385 4.307380 4.801351 4.143544 16 H 3.488307 3.676909 3.757320 4.143544 4.062280 6 7 8 9 10 6 C 0.000000 7 H 1.085680 0.000000 8 H 1.084317 1.752067 0.000000 9 C 2.527235 3.440743 2.674069 0.000000 10 H 2.947333 3.827640 2.691789 1.077076 0.000000 11 C 1.558219 2.167556 2.172372 1.507702 2.196143 12 H 2.167556 2.391894 2.569228 2.132579 2.459013 13 H 2.172372 2.569228 3.054868 2.142095 3.064647 14 C 3.460040 4.419455 3.724049 1.315755 2.072373 15 H 4.350250 5.359375 4.428593 2.091498 2.415705 16 H 3.688505 4.554142 4.205247 2.091763 3.041618 11 12 13 14 15 11 C 0.000000 12 H 1.085680 0.000000 13 H 1.084317 1.752067 0.000000 14 C 2.505472 3.269855 2.659848 0.000000 15 H 3.485932 4.159329 3.726740 1.073491 0.000000 16 H 2.764834 3.629805 2.489298 1.074293 1.824762 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.0938805 2.5934146 1.9449437 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 221.2612562208 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: "H:\Year 3 Computational\Transition States\Tutorial\chair_irc_250.chk" B after Tr= 0.000000 -0.000161 0.000000 Rot= 1.000000 0.000000 0.000219 0.000000 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723052. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690678349 A.U. after 10 cycles NFock= 10 Conv=0.22D-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= 4.61D-02 3.37D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.04D-03 6.62D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.44D-06 4.74D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.24D-08 3.18D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.53D-10 2.17D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.07D-12 1.24D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.71D-15 7.56D-09. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000140186 0.000374350 -0.000078021 2 1 -0.000067577 0.000083808 -0.000115013 3 6 0.000700685 -0.000492003 -0.000151573 4 1 0.000071238 -0.000030244 -0.000012173 5 1 0.000148735 -0.000102869 0.000115397 6 6 -0.000000387 0.000144624 0.000001701 7 1 -0.000002268 0.000011995 0.000001271 8 1 0.000001915 0.000010333 0.000003313 9 6 -0.000140182 0.000374352 0.000078022 10 1 0.000067578 0.000083807 0.000115013 11 6 0.000000389 0.000144624 -0.000001701 12 1 0.000002268 0.000011995 -0.000001271 13 1 -0.000001915 0.000010333 -0.000003313 14 6 -0.000700691 -0.000491995 0.000151573 15 1 -0.000071239 -0.000030243 0.000012173 16 1 -0.000148737 -0.000102867 -0.000115397 ------------------------------------------------------------------- Cartesian Forces: Max 0.000700691 RMS 0.000206160 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 = 0.000000203 at pt 105 Maximum DWI gradient std dev = 0.117345025 at pt 286 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 = 0.31795 NET REACTION COORDINATE UP TO THIS POINT = 10.14124 # 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 1.537114 0.007644 0.307316 2 1 0 1.829712 -0.124914 1.335465 3 6 0 1.863228 1.114246 -0.325340 4 1 0 2.422236 1.896196 0.152569 5 1 0 1.579955 1.287041 -1.347231 6 6 0 0.726011 -1.118349 -0.282014 7 1 0 1.194794 -2.067690 -0.041348 8 1 0 0.690865 -1.033129 -1.362460 9 6 0 -1.537114 0.007662 -0.307316 10 1 0 -1.829713 -0.124891 -1.335465 11 6 0 -0.726024 -1.118341 0.282013 12 1 0 -1.194817 -2.067676 0.041346 13 1 0 -0.690877 -1.033122 1.362459 14 6 0 -1.863215 1.114268 0.325341 15 1 0 -2.422214 1.896224 -0.152567 16 1 0 -1.579940 1.287058 1.347232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077161 0.000000 3 C 1.315740 2.072417 0.000000 4 H 2.091414 2.415618 1.073467 0.000000 5 H 2.091941 3.041850 1.074412 1.824803 0.000000 6 C 1.507666 2.195747 2.505917 3.486190 2.765829 7 H 2.132079 2.464369 3.263767 4.154107 3.620483 8 H 2.141844 3.066043 2.657305 3.724768 2.484733 9 C 3.135068 3.748575 3.575916 4.410726 3.526238 10 H 3.748575 4.530481 4.024131 4.937419 3.690464 11 C 2.527899 2.937421 3.472398 4.360702 3.709155 12 H 3.441096 3.820582 4.428400 5.367282 4.569643 13 H 2.675905 2.679354 3.739426 4.442545 4.228741 14 C 3.575916 4.024131 3.782825 4.359627 3.831810 15 H 4.410726 4.937419 4.359627 4.854050 4.220863 16 H 3.526238 3.690464 3.831810 4.220863 4.152718 6 7 8 9 10 6 C 0.000000 7 H 1.085783 0.000000 8 H 1.084371 1.752026 0.000000 9 C 2.527899 3.441096 2.675905 0.000000 10 H 2.937421 3.820582 2.679354 1.077161 0.000000 11 C 1.557732 2.166879 2.172355 1.507666 2.195747 12 H 2.166879 2.391041 2.568415 2.132079 2.464369 13 H 2.172355 2.568415 3.055224 2.141844 3.066043 14 C 3.472398 4.428400 3.739426 1.315740 2.072417 15 H 4.360702 5.367282 4.442545 2.091414 2.415618 16 H 3.709155 4.569643 4.228741 2.091941 3.041850 11 12 13 14 15 11 C 0.000000 12 H 1.085783 0.000000 13 H 1.084371 1.752026 0.000000 14 C 2.505917 3.263767 2.657305 0.000000 15 H 3.486190 4.154107 3.724768 1.073467 0.000000 16 H 2.765829 3.620483 2.484733 1.074412 1.824803 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.1310556 2.5539631 1.9304662 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 220.9878815712 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= 9.95D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Year 3 Computational\Transition States\Tutorial\chair_irc_250.chk" B after Tr= 0.000000 -0.000201 0.000000 Rot= 1.000000 0.000000 0.000248 0.000000 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723052. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690805245 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= 4.56D-02 3.36D-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= 9.65D-04 6.19D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.83D-06 4.31D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.11D-08 3.16D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.49D-10 2.18D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.09D-12 1.20D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.76D-15 7.58D-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 0.000118938 0.000413877 -0.000073198 2 1 -0.000074936 0.000098345 -0.000156407 3 6 0.000552866 -0.000495650 -0.000155243 4 1 0.000058704 -0.000019869 -0.000015593 5 1 0.000140592 -0.000115938 0.000159224 6 6 0.000009735 0.000106286 0.000032541 7 1 -0.000001097 0.000010037 0.000009166 8 1 0.000006209 0.000002908 0.000006606 9 6 -0.000118933 0.000413879 0.000073198 10 1 0.000074938 0.000098344 0.000156407 11 6 -0.000009734 0.000106286 -0.000032540 12 1 0.000001097 0.000010037 -0.000009166 13 1 -0.000006209 0.000002908 -0.000006607 14 6 -0.000552872 -0.000495644 0.000155242 15 1 -0.000058704 -0.000019868 0.000015593 16 1 -0.000140593 -0.000115937 -0.000159225 ------------------------------------------------------------------- Cartesian Forces: Max 0.000552872 RMS 0.000191632 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 = 0.000000272 at pt 13 Maximum DWI gradient std dev = 0.163887381 at pt 282 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 = 0.31801 NET REACTION COORDINATE UP TO THIS POINT = 10.45925 # 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 1.536772 0.012671 0.308300 2 1 0 1.808607 -0.108005 1.343666 3 6 0 1.887874 1.105807 -0.334287 4 1 0 2.446823 1.888335 0.142698 5 1 0 1.626351 1.266542 -1.364029 6 6 0 0.726521 -1.114453 -0.279973 7 1 0 1.195042 -2.063129 -0.035694 8 1 0 0.694685 -1.031991 -1.360798 9 6 0 -1.536772 0.012689 -0.308300 10 1 0 -1.808608 -0.107983 -1.343667 11 6 0 -0.726534 -1.114445 0.279972 12 1 0 -1.195065 -2.063115 0.035692 13 1 0 -0.694697 -1.031984 1.360797 14 6 0 -1.887861 1.105829 0.334288 15 1 0 -2.446802 1.888363 -0.142697 16 1 0 -1.626336 1.266560 1.364031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077238 0.000000 3 C 1.315727 2.072475 0.000000 4 H 2.091347 2.415578 1.073447 0.000000 5 H 2.092105 3.042074 1.074523 1.824837 0.000000 6 C 1.507641 2.195462 2.506242 3.486378 2.766589 7 H 2.131680 2.470143 3.257504 4.148837 3.610709 8 H 2.141569 3.067361 2.654732 3.722740 2.480175 9 C 3.134784 3.732977 3.594966 4.426113 3.562592 10 H 3.732977 4.506218 4.019467 4.929834 3.699821 11 C 2.528586 2.927680 3.484532 4.371010 3.729331 12 H 3.441822 3.815141 4.436606 5.374827 4.583255 13 H 2.679274 2.668438 3.756745 4.458831 4.253841 14 C 3.594966 4.019467 3.834471 4.408913 3.906379 15 H 4.426113 4.929834 4.408913 4.901940 4.297544 16 H 3.562592 3.699821 3.906379 4.297544 4.245266 6 7 8 9 10 6 C 0.000000 7 H 1.085896 0.000000 8 H 1.084434 1.752000 0.000000 9 C 2.528586 3.441822 2.679274 0.000000 10 H 2.927680 3.815141 2.668438 1.077238 0.000000 11 C 1.557211 2.166125 2.172277 1.507641 2.195462 12 H 2.166125 2.391173 2.566039 2.131680 2.470143 13 H 2.172277 2.566039 3.055726 2.141569 3.067361 14 C 3.484532 4.436606 3.756745 1.315727 2.072475 15 H 4.371010 5.374827 4.458831 2.091347 2.415578 16 H 3.729331 4.583255 4.253841 2.092105 3.042074 11 12 13 14 15 11 C 0.000000 12 H 1.085896 0.000000 13 H 1.084434 1.752000 0.000000 14 C 2.506242 3.257504 2.654732 0.000000 15 H 3.486378 4.148837 3.722740 1.073447 0.000000 16 H 2.766589 3.610709 2.480175 1.074523 1.824837 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.1678858 2.5175953 1.9171649 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 220.7404495217 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= 9.84D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Year 3 Computational\Transition States\Tutorial\chair_irc_250.chk" B after Tr= 0.000000 -0.000234 0.000000 Rot= 1.000000 0.000000 0.000271 0.000000 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723022. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690917781 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=4698980. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.52D-02 3.37D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 8.88D-04 5.73D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.21D-06 3.87D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.17D-08 3.13D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.56D-10 2.18D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.13D-12 1.26D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.88D-15 7.64D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000109006 0.000438134 -0.000070703 2 1 -0.000080006 0.000108022 -0.000197501 3 6 0.000441532 -0.000494519 -0.000153863 4 1 0.000048585 -0.000013318 -0.000019815 5 1 0.000133855 -0.000124838 0.000202352 6 6 0.000016301 0.000076309 0.000050524 7 1 -0.000002561 0.000011956 0.000012975 8 1 0.000009340 -0.000001751 0.000013213 9 6 -0.000109001 0.000438135 0.000070704 10 1 0.000080008 0.000108021 0.000197501 11 6 -0.000016300 0.000076309 -0.000050524 12 1 0.000002561 0.000011956 -0.000012975 13 1 -0.000009340 -0.000001751 -0.000013213 14 6 -0.000441538 -0.000494514 0.000153862 15 1 -0.000048585 -0.000013317 0.000019815 16 1 -0.000133856 -0.000124836 -0.000202352 ------------------------------------------------------------------- Cartesian Forces: Max 0.000494519 RMS 0.000184356 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 = 0.000000344 at pt 19 Maximum DWI gradient std dev = 0.212376381 at pt 278 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 = 0.31810 NET REACTION COORDINATE UP TO THIS POINT = 10.77735 # 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 1.535461 0.018540 0.309295 2 1 0 1.785516 -0.088183 1.351724 3 6 0 1.911500 1.097057 -0.343777 4 1 0 2.469389 1.881262 0.131656 5 1 0 1.672680 1.243627 -1.381219 6 6 0 0.727317 -1.111036 -0.277132 7 1 0 1.195747 -2.058469 -0.027404 8 1 0 0.699888 -1.032873 -1.358464 9 6 0 -1.535461 0.018558 -0.309295 10 1 0 -1.785517 -0.088161 -1.351724 11 6 0 -0.727330 -1.111028 0.277131 12 1 0 -1.195770 -2.058456 0.027402 13 1 0 -0.699900 -1.032866 1.358463 14 6 0 -1.911487 1.097078 0.343778 15 1 0 -2.469367 1.881290 -0.131654 16 1 0 -1.672665 1.243645 1.381221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077300 0.000000 3 C 1.315715 2.072532 0.000000 4 H 2.091293 2.415566 1.073431 0.000000 5 H 2.092249 3.042274 1.074618 1.824860 0.000000 6 C 1.507626 2.195264 2.506472 3.486512 2.767157 7 H 2.131371 2.476258 3.251114 4.143542 3.600573 8 H 2.141278 3.068574 2.652205 3.720722 2.475741 9 C 3.132605 3.714736 3.611908 4.438797 3.597496 10 H 3.714736 4.478940 4.011063 4.917648 3.705894 11 C 2.529265 2.918108 3.496367 4.381092 3.748943 12 H 3.442819 3.811020 4.444115 5.381973 4.595212 13 H 2.683850 2.658903 3.775394 4.476783 4.279885 14 C 3.611908 4.011063 3.884322 4.455559 3.980370 15 H 4.438797 4.917648 4.455559 4.945770 4.373165 16 H 3.597496 3.705894 3.980370 4.373165 4.338480 6 7 8 9 10 6 C 0.000000 7 H 1.086011 0.000000 8 H 1.084500 1.751983 0.000000 9 C 2.529265 3.442819 2.683850 0.000000 10 H 2.918108 3.811020 2.658903 1.077300 0.000000 11 C 1.556664 2.165320 2.172149 1.507626 2.195264 12 H 2.165320 2.392145 2.562414 2.131371 2.476258 13 H 2.172149 2.562414 3.056321 2.141278 3.068574 14 C 3.496367 4.444115 3.775394 1.315715 2.072532 15 H 4.381092 5.381973 4.476783 2.091293 2.415566 16 H 3.748943 4.595212 4.279885 2.092249 3.042274 11 12 13 14 15 11 C 0.000000 12 H 1.086011 0.000000 13 H 1.084500 1.751983 0.000000 14 C 2.506472 3.251114 2.652205 0.000000 15 H 3.486512 4.143542 3.720722 1.073431 0.000000 16 H 2.767157 3.600573 2.475741 1.074618 1.824860 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.2047058 2.4839631 1.9048579 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 220.5165980584 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= 9.72D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Year 3 Computational\Transition States\Tutorial\chair_irc_250.chk" B after Tr= 0.000000 -0.000260 0.000000 Rot= 1.000000 0.000000 0.000286 0.000000 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.691019966 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= 4.47D-02 3.43D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 8.12D-04 5.27D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.61D-06 3.86D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.25D-08 3.10D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.64D-10 2.16D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.16D-12 1.33D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.99D-15 7.76D-09. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000106132 0.000449415 -0.000070319 2 1 -0.000081738 0.000112682 -0.000233200 3 6 0.000359451 -0.000488897 -0.000148413 4 1 0.000040544 -0.000009826 -0.000024041 5 1 0.000126684 -0.000129034 0.000239536 6 6 0.000020391 0.000054124 0.000059592 7 1 -0.000005285 0.000015904 0.000014083 8 1 0.000011479 -0.000004370 0.000020845 9 6 -0.000106127 0.000449416 0.000070320 10 1 0.000081740 0.000112681 0.000233200 11 6 -0.000020390 0.000054124 -0.000059592 12 1 0.000005285 0.000015904 -0.000014083 13 1 -0.000011479 -0.000004370 -0.000020845 14 6 -0.000359457 -0.000488893 0.000148413 15 1 -0.000040544 -0.000009826 0.000024041 16 1 -0.000126685 -0.000129033 -0.000239536 ------------------------------------------------------------------- Cartesian Forces: Max 0.000488897 RMS 0.000180572 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 = 0.000000347 at pt 39 Maximum DWI gradient std dev = 0.256649605 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 = 0.31819 NET REACTION COORDINATE UP TO THIS POINT = 11.09554 # 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 1.533427 0.025059 0.310165 2 1 0 1.761015 -0.066110 1.359243 3 6 0 1.934292 1.088041 -0.353509 4 1 0 2.490395 1.874740 0.119857 5 1 0 1.718808 1.218821 -1.398228 6 6 0 0.728298 -1.107962 -0.273746 7 1 0 1.196762 -2.053694 -0.017230 8 1 0 0.706025 -1.035258 -1.355643 9 6 0 -1.533426 0.025077 -0.310165 10 1 0 -1.761016 -0.066088 -1.359243 11 6 0 -0.728311 -1.107954 0.273745 12 1 0 -1.196786 -2.053681 0.017228 13 1 0 -0.706037 -1.035252 1.355642 14 6 0 -1.934280 1.088063 0.353510 15 1 0 -2.490374 1.874769 -0.119856 16 1 0 -1.718794 1.218839 1.398229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077345 0.000000 3 C 1.315707 2.072585 0.000000 4 H 2.091250 2.415568 1.073416 0.000000 5 H 2.092376 3.042445 1.074697 1.824872 0.000000 6 C 1.507621 2.195134 2.506634 3.486606 2.767578 7 H 2.131137 2.482650 3.244616 4.138221 3.590132 8 H 2.140977 3.069667 2.649776 3.718759 2.471521 9 C 3.128961 3.694398 3.627236 4.449417 3.631244 10 H 3.694398 4.449142 3.999852 4.901943 3.709674 11 C 2.529921 2.908692 3.507890 4.390924 3.767992 12 H 3.443985 3.807890 4.451012 5.388722 4.605808 13 H 2.689327 2.650584 3.794852 4.495820 4.306334 14 C 3.627236 3.999852 3.932648 4.500134 4.053484 15 H 4.449417 4.901943 4.500134 4.986534 4.447664 16 H 3.631244 3.709674 4.053484 4.447664 4.431397 6 7 8 9 10 6 C 0.000000 7 H 1.086126 0.000000 8 H 1.084566 1.751966 0.000000 9 C 2.529921 3.443985 2.689327 0.000000 10 H 2.908692 3.807890 2.650584 1.077345 0.000000 11 C 1.556102 2.164485 2.171982 1.507621 2.195134 12 H 2.164485 2.393796 2.557860 2.131137 2.482650 13 H 2.171982 2.557860 3.056957 2.140977 3.069667 14 C 3.507890 4.451012 3.794852 1.315707 2.072585 15 H 4.390924 5.388722 4.495820 2.091250 2.415568 16 H 3.767992 4.605808 4.306334 2.092376 3.042445 11 12 13 14 15 11 C 0.000000 12 H 1.086126 0.000000 13 H 1.084566 1.751966 0.000000 14 C 2.506634 3.244616 2.649776 0.000000 15 H 3.486606 4.138221 3.718759 1.073416 0.000000 16 H 2.767578 3.590132 2.471521 1.074697 1.824872 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.2420448 2.4525527 1.8932974 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 220.3123797526 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= 9.61D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Year 3 Computational\Transition States\Tutorial\chair_irc_250.chk" B after Tr= 0.000000 -0.000280 0.000000 Rot= 1.000000 0.000000 0.000295 0.000000 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.691114296 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698824. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.43D-02 3.48D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.41D-04 5.07D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.62D-06 3.89D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.33D-08 3.07D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.72D-10 2.14D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.20D-12 1.40D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.11D-15 7.97D-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 0.000107418 0.000451839 -0.000071871 2 1 -0.000080130 0.000113186 -0.000261790 3 6 0.000298293 -0.000480568 -0.000139686 4 1 0.000034341 -0.000008277 -0.000027588 5 1 0.000118299 -0.000129164 0.000269142 6 6 0.000022709 0.000038429 0.000063028 7 1 -0.000008125 0.000020189 0.000013667 8 1 0.000012747 -0.000005636 0.000027705 9 6 -0.000107413 0.000451840 0.000071872 10 1 0.000080131 0.000113185 0.000261791 11 6 -0.000022709 0.000038429 -0.000063028 12 1 0.000008125 0.000020189 -0.000013667 13 1 -0.000012747 -0.000005636 -0.000027705 14 6 -0.000298298 -0.000480565 0.000139685 15 1 -0.000034342 -0.000008276 0.000027588 16 1 -0.000118300 -0.000129162 -0.000269143 ------------------------------------------------------------------- Cartesian Forces: Max 0.000480568 RMS 0.000178042 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 = 0.000000444 at pt 23 Maximum DWI gradient std dev = 0.294453581 at pt 270 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 = 0.31824 NET REACTION COORDINATE UP TO THIS POINT = 11.41378 # 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 1.530883 0.032075 0.310806 2 1 0 1.735561 -0.042313 1.365943 3 6 0 1.956460 1.078778 -0.363268 4 1 0 2.510287 1.868554 0.107607 5 1 0 1.764709 1.192523 -1.414651 6 6 0 0.729386 -1.105109 -0.270016 7 1 0 1.197968 -2.048780 -0.005774 8 1 0 0.712742 -1.038710 -1.352482 9 6 0 -1.530883 0.032092 -0.310806 10 1 0 -1.735561 -0.042292 -1.365944 11 6 0 -0.729399 -1.105100 0.270015 12 1 0 -1.197992 -2.048766 0.005772 13 1 0 -0.712754 -1.038703 1.352481 14 6 0 -1.956447 1.078801 0.363269 15 1 0 -2.510265 1.868583 -0.107605 16 1 0 -1.764696 1.192542 1.414652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077377 0.000000 3 C 1.315705 2.072634 0.000000 4 H 2.091215 2.415580 1.073402 0.000000 5 H 2.092491 3.042593 1.074762 1.824876 0.000000 6 C 1.507627 2.195060 2.506745 3.486671 2.767886 7 H 2.130965 2.489282 3.238014 4.132861 3.579410 8 H 2.140668 3.070635 2.647477 3.716881 2.467569 9 C 3.124230 3.672421 3.641409 4.458555 3.664150 10 H 3.672421 4.417227 3.986625 4.883637 3.712012 11 C 2.530554 2.899414 3.519120 4.400518 3.786522 12 H 3.445244 3.805477 4.457386 5.395099 4.615318 13 H 2.695470 2.643335 3.814737 4.515512 4.332806 14 C 3.641409 3.986625 3.979786 4.543213 4.125644 15 H 4.458555 4.883637 4.543213 5.025162 4.521154 16 H 3.664150 3.712012 4.125644 4.521154 4.523456 6 7 8 9 10 6 C 0.000000 7 H 1.086236 0.000000 8 H 1.084628 1.751944 0.000000 9 C 2.530554 3.445244 2.695470 0.000000 10 H 2.899414 3.805477 2.643335 1.077377 0.000000 11 C 1.555534 2.163639 2.171791 1.507627 2.195060 12 H 2.163639 2.395988 2.552640 2.130965 2.489282 13 H 2.171791 2.552640 3.057591 2.140668 3.070635 14 C 3.519120 4.457386 3.814737 1.315705 2.072634 15 H 4.400518 5.395099 4.515512 2.091215 2.415580 16 H 3.786522 4.615318 4.332806 2.092491 3.042593 11 12 13 14 15 11 C 0.000000 12 H 1.086236 0.000000 13 H 1.084628 1.751944 0.000000 14 C 2.506745 3.238014 2.647477 0.000000 15 H 3.486671 4.132861 3.716881 1.073402 0.000000 16 H 2.767886 3.579410 2.467569 1.074762 1.824876 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.2804481 2.4228679 1.8822493 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 220.1237667077 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= 9.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Year 3 Computational\Transition States\Tutorial\chair_irc_250.chk" B after Tr= 0.000000 -0.000294 0.000000 Rot= 1.000000 0.000000 0.000300 0.000000 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722874. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691202183 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= 4.41D-02 3.53D-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= 7.20D-04 5.29D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.04D-06 4.04D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.42D-08 3.07D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.80D-10 2.11D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.23D-12 1.47D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.22D-15 8.24D-09. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000111266 0.000448863 -0.000074984 2 1 -0.000075758 0.000110629 -0.000283904 3 6 0.000250522 -0.000470910 -0.000128335 4 1 0.000029617 -0.000007772 -0.000030187 5 1 0.000108597 -0.000126228 0.000291959 6 6 0.000023748 0.000027545 0.000063030 7 1 -0.000010534 0.000023924 0.000012463 8 1 0.000013298 -0.000006053 0.000033073 9 6 -0.000111261 0.000448864 0.000074984 10 1 0.000075759 0.000110628 0.000283904 11 6 -0.000023747 0.000027545 -0.000063030 12 1 0.000010534 0.000023924 -0.000012463 13 1 -0.000013298 -0.000006053 -0.000033073 14 6 -0.000250528 -0.000470907 0.000128335 15 1 -0.000029618 -0.000007772 0.000030187 16 1 -0.000108599 -0.000126226 -0.000291960 ------------------------------------------------------------------- Cartesian Forces: Max 0.000470910 RMS 0.000175749 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 = 0.000000481 at pt 23 Maximum DWI gradient std dev = 0.326590366 at pt 268 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 = 0.31826 NET REACTION COORDINATE UP TO THIS POINT = 11.73204 # 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 1.527994 0.039476 0.311152 2 1 0 1.709490 -0.017175 1.371639 3 6 0 1.978178 1.069276 -0.372910 4 1 0 2.529417 1.862534 0.095108 5 1 0 1.810394 1.165013 -1.430222 6 6 0 0.730526 -1.102378 -0.266087 7 1 0 1.199279 -2.043703 0.006526 8 1 0 0.719789 -1.042900 -1.349087 9 6 0 -1.527993 0.039494 -0.311152 10 1 0 -1.709491 -0.017154 -1.371639 11 6 0 -0.730539 -1.102370 0.266086 12 1 0 -1.199302 -2.043689 -0.006528 13 1 0 -0.719801 -1.042893 1.349086 14 6 0 -1.978166 1.069299 0.372911 15 1 0 -2.529396 1.862563 -0.095106 16 1 0 -1.810381 1.165033 1.430224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077396 0.000000 3 C 1.315711 2.072684 0.000000 4 H 2.091187 2.415599 1.073389 0.000000 5 H 2.092598 3.042725 1.074815 1.824873 0.000000 6 C 1.507644 2.195036 2.506816 3.486714 2.768102 7 H 2.130841 2.496129 3.231299 4.127445 3.568413 8 H 2.140357 3.071477 2.645327 3.715105 2.463917 9 C 3.118704 3.649150 3.654792 4.466666 3.696477 10 H 3.649150 4.383492 3.971989 4.863426 3.713562 11 C 2.531168 2.890266 3.530087 4.409898 3.804580 12 H 3.446540 3.803574 4.463314 5.401135 4.623954 13 H 2.702112 2.637055 3.834791 4.535569 4.359047 14 C 3.654792 3.971989 4.026029 4.585270 4.196861 15 H 4.466666 4.863426 4.585270 5.062388 4.593788 16 H 3.696477 3.713562 4.196861 4.593788 4.614343 6 7 8 9 10 6 C 0.000000 7 H 1.086342 0.000000 8 H 1.084685 1.751914 0.000000 9 C 2.531168 3.446540 2.702112 0.000000 10 H 2.890266 3.803574 2.637055 1.077396 0.000000 11 C 1.554966 2.162794 2.171583 1.507644 2.195036 12 H 2.162794 2.398616 2.546950 2.130841 2.496129 13 H 2.171583 2.546950 3.058195 2.140357 3.071477 14 C 3.530087 4.463314 3.834791 1.315711 2.072684 15 H 4.409898 5.401135 4.535569 2.091187 2.415599 16 H 3.804580 4.623954 4.359047 2.092598 3.042725 11 12 13 14 15 11 C 0.000000 12 H 1.086342 0.000000 13 H 1.084685 1.751914 0.000000 14 C 2.506816 3.231299 2.645327 0.000000 15 H 3.486714 4.127445 3.715105 1.073389 0.000000 16 H 2.768102 3.568413 2.463917 1.074815 1.824873 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.3203861 2.3945124 1.8715272 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 219.9474074310 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= 9.39D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Year 3 Computational\Transition States\Tutorial\chair_irc_250.chk" B after Tr= 0.000000 -0.000306 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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722874. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691284284 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= 4.44D-02 3.56D-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= 7.61D-04 5.51D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.49D-06 4.22D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.51D-08 3.07D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.88D-10 2.08D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.26D-12 1.56D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.33D-15 8.48D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000116907 0.000442468 -0.000079142 2 1 -0.000069269 0.000105864 -0.000300941 3 6 0.000210205 -0.000460329 -0.000114792 4 1 0.000025935 -0.000007762 -0.000031854 5 1 0.000097686 -0.000121053 0.000309540 6 6 0.000023851 0.000019890 0.000060833 7 1 -0.000012392 0.000026850 0.000010829 8 1 0.000013288 -0.000005931 0.000036944 9 6 -0.000116902 0.000442469 0.000079142 10 1 0.000069270 0.000105863 0.000300941 11 6 -0.000023851 0.000019890 -0.000060833 12 1 0.000012392 0.000026850 -0.000010829 13 1 -0.000013288 -0.000005930 -0.000036944 14 6 -0.000210210 -0.000460327 0.000114792 15 1 -0.000025935 -0.000007761 0.000031854 16 1 -0.000097687 -0.000121051 -0.000309540 ------------------------------------------------------------------- Cartesian Forces: Max 0.000460329 RMS 0.000173270 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 = 0.000000512 at pt 23 Maximum DWI gradient std dev = 0.357236800 at pt 180 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 = 0.31827 NET REACTION COORDINATE UP TO THIS POINT = 12.05032 # 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 1.524880 0.047187 0.311155 2 1 0 1.683048 0.009034 1.376204 3 6 0 1.999581 1.059535 -0.382342 4 1 0 2.548051 1.856556 0.082495 5 1 0 1.855875 1.136487 -1.444769 6 6 0 0.731683 -1.099698 -0.262058 7 1 0 1.200634 -2.038445 0.019366 8 1 0 0.726993 -1.047597 -1.345533 9 6 0 -1.524879 0.047204 -0.311155 10 1 0 -1.683048 0.009055 -1.376204 11 6 0 -0.731696 -1.099690 0.262057 12 1 0 -1.200657 -2.038431 -0.019368 13 1 0 -0.727005 -1.047590 1.345532 14 6 0 -1.999569 1.059558 0.382343 15 1 0 -2.548030 1.856586 -0.082493 16 1 0 -1.855862 1.136507 1.444770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077406 0.000000 3 C 1.315724 2.072735 0.000000 4 H 2.091168 2.415627 1.073376 0.000000 5 H 2.092702 3.042845 1.074860 1.824868 0.000000 6 C 1.507673 2.195059 2.506855 3.486739 2.768237 7 H 2.130759 2.503179 3.224464 4.121960 3.557137 8 H 2.140044 3.072192 2.643336 3.713438 2.460578 9 C 3.112604 3.624836 3.667656 4.474089 3.728420 10 H 3.624836 4.348145 3.956391 4.841825 3.714806 11 C 2.531772 2.881247 3.540816 4.419092 3.822206 12 H 3.447840 3.802038 4.468856 5.406858 4.631874 13 H 2.709143 2.631682 3.854841 4.555800 4.384887 14 C 3.667656 3.956391 4.071602 4.626658 4.267166 15 H 4.474089 4.841825 4.626658 5.098751 4.665695 16 H 3.728420 3.714806 4.267166 4.665695 4.703873 6 7 8 9 10 6 C 0.000000 7 H 1.086443 0.000000 8 H 1.084737 1.751875 0.000000 9 C 2.531772 3.447840 2.709143 0.000000 10 H 2.881247 3.802038 2.631682 1.077406 0.000000 11 C 1.554405 2.161957 2.171366 1.507673 2.195059 12 H 2.161957 2.401603 2.540925 2.130759 2.503179 13 H 2.171366 2.540925 3.058748 2.140044 3.072192 14 C 3.540816 4.468856 3.854841 1.315724 2.072735 15 H 4.419092 5.406858 4.555800 2.091168 2.415627 16 H 3.822206 4.631874 4.384887 2.092702 3.042845 11 12 13 14 15 11 C 0.000000 12 H 1.086443 0.000000 13 H 1.084737 1.751875 0.000000 14 C 2.506855 3.224464 2.643336 0.000000 15 H 3.486739 4.121960 3.713438 1.073376 0.000000 16 H 2.768237 3.557137 2.460578 1.074860 1.824868 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.3622386 2.3671948 1.8609941 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 219.7807391758 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= 9.29D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Year 3 Computational\Transition States\Tutorial\chair_irc_250.chk" B after Tr= 0.000000 -0.000315 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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722874. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691360689 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= 4.47D-02 3.58D-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= 8.02D-04 5.73D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.98D-06 4.39D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.59D-08 3.05D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.96D-10 2.16D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.30D-12 1.62D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.44D-15 8.56D-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 0.000124038 0.000433426 -0.000083816 2 1 -0.000061143 0.000099405 -0.000314155 3 6 0.000172957 -0.000448508 -0.000099231 4 1 0.000022885 -0.000007943 -0.000032690 5 1 0.000085644 -0.000114145 0.000323267 6 6 0.000023239 0.000014218 0.000057011 7 1 -0.000013756 0.000028982 0.000008899 8 1 0.000012839 -0.000005437 0.000039560 9 6 -0.000124034 0.000433428 0.000083816 10 1 0.000061144 0.000099404 0.000314155 11 6 -0.000023239 0.000014218 -0.000057011 12 1 0.000013756 0.000028982 -0.000008899 13 1 -0.000012839 -0.000005437 -0.000039560 14 6 -0.000172962 -0.000448507 0.000099231 15 1 -0.000022886 -0.000007942 0.000032690 16 1 -0.000085646 -0.000114144 -0.000323267 ------------------------------------------------------------------- Cartesian Forces: Max 0.000448508 RMS 0.000170402 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 = 0.000000537 at pt 19 Maximum DWI gradient std dev = 0.383491362 at pt 351 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 = 0.31828 NET REACTION COORDINATE UP TO THIS POINT = 12.36859 # 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 1.521635 0.055149 0.310785 2 1 0 1.656425 0.036115 1.379558 3 6 0 2.020765 1.049556 -0.391503 4 1 0 2.566385 1.850528 0.069856 5 1 0 1.901155 1.107084 -1.458175 6 6 0 0.732832 -1.097015 -0.257998 7 1 0 1.201993 -2.032991 0.032525 8 1 0 0.734233 -1.052628 -1.341874 9 6 0 -1.521634 0.055167 -0.310785 10 1 0 -1.656424 0.036135 -1.379558 11 6 0 -0.732845 -1.097007 0.257997 12 1 0 -1.202017 -2.032978 -0.032526 13 1 0 -0.734245 -1.052621 1.341873 14 6 0 -2.020753 1.049579 0.391504 15 1 0 -2.566364 1.850557 -0.069854 16 1 0 -1.901143 1.107104 1.458176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077406 0.000000 3 C 1.315746 2.072791 0.000000 4 H 2.091156 2.415665 1.073363 0.000000 5 H 2.092803 3.042958 1.074897 1.824861 0.000000 6 C 1.507715 2.195130 2.506863 3.486748 2.768294 7 H 2.130711 2.510420 3.217497 4.116391 3.545572 8 H 2.139732 3.072782 2.641505 3.711883 2.457557 9 C 3.106097 3.599678 3.680206 4.481084 3.760122 10 H 3.599678 4.311344 3.940177 4.819226 3.716112 11 C 2.532376 2.872364 3.551331 4.428123 3.839430 12 H 3.449118 3.800765 4.474059 5.412296 4.639195 13 H 2.716485 2.627179 3.874767 4.576074 4.410207 14 C 3.680206 3.940177 4.116670 4.667634 4.336587 15 H 4.481084 4.819226 4.667634 5.134650 4.736973 16 H 3.760122 3.716112 4.336587 4.736973 4.791928 6 7 8 9 10 6 C 0.000000 7 H 1.086539 0.000000 8 H 1.084785 1.751823 0.000000 9 C 2.532376 3.449118 2.716485 0.000000 10 H 2.872364 3.800765 2.627179 1.077406 0.000000 11 C 1.553854 2.161135 2.171146 1.507715 2.195130 12 H 2.161135 2.404890 2.534668 2.130711 2.510420 13 H 2.171146 2.534668 3.059236 2.139732 3.072782 14 C 3.551331 4.474059 3.874767 1.315746 2.072791 15 H 4.428123 5.412296 4.576074 2.091156 2.415665 16 H 3.839430 4.639195 4.410207 2.092803 3.042958 11 12 13 14 15 11 C 0.000000 12 H 1.086539 0.000000 13 H 1.084785 1.751823 0.000000 14 C 2.506863 3.217497 2.641505 0.000000 15 H 3.486748 4.116391 3.711883 1.073363 0.000000 16 H 2.768294 3.545572 2.457557 1.074897 1.824861 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.4063168 2.3407013 1.8505489 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 219.6217904899 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= 9.19D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Year 3 Computational\Transition States\Tutorial\chair_irc_250.chk" B after Tr= 0.000000 -0.000323 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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722847. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691431034 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= 4.49D-02 3.59D-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= 8.42D-04 5.92D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.48D-06 4.54D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.68D-08 3.02D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.03D-10 2.36D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.34D-12 1.63D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.55D-15 8.48D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000132594 0.000421792 -0.000088527 2 1 -0.000051661 0.000091505 -0.000324337 3 6 0.000135597 -0.000434774 -0.000081617 4 1 0.000020142 -0.000008142 -0.000032766 5 1 0.000072471 -0.000105748 0.000334038 6 6 0.000022027 0.000009641 0.000051753 7 1 -0.000014712 0.000030381 0.000006703 8 1 0.000012022 -0.000004657 0.000041144 9 6 -0.000132589 0.000421794 0.000088527 10 1 0.000051662 0.000091504 0.000324337 11 6 -0.000022027 0.000009641 -0.000051753 12 1 0.000014713 0.000030381 -0.000006703 13 1 -0.000012022 -0.000004657 -0.000041144 14 6 -0.000135601 -0.000434773 0.000081617 15 1 -0.000020142 -0.000008142 0.000032766 16 1 -0.000072472 -0.000105747 -0.000334038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000434774 RMS 0.000167021 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 = 0.000000554 at pt 17 Maximum DWI gradient std dev = 0.413973461 at pt 349 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 = 0.31828 NET REACTION COORDINATE UP TO THIS POINT = 12.68687 # 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 1.518338 0.063316 0.310022 2 1 0 1.629786 0.063902 1.381641 3 6 0 2.041810 1.039338 -0.400346 4 1 0 2.584581 1.844372 0.057259 5 1 0 1.946229 1.076920 -1.470357 6 6 0 0.733955 -1.094284 -0.253964 7 1 0 1.203327 -2.027332 0.045825 8 1 0 0.741413 -1.057855 -1.338156 9 6 0 -1.518338 0.063334 -0.310022 10 1 0 -1.629785 0.063922 -1.381641 11 6 0 -0.733968 -1.094276 0.253963 12 1 0 -1.203351 -2.027318 -0.045827 13 1 0 -0.741425 -1.057847 1.338155 14 6 0 -2.041798 1.039361 0.400347 15 1 0 -2.584559 1.844402 -0.057258 16 1 0 -1.946217 1.076942 1.470358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077399 0.000000 3 C 1.315775 2.072852 0.000000 4 H 2.091154 2.415719 1.073352 0.000000 5 H 2.092901 3.043064 1.074929 1.824853 0.000000 6 C 1.507772 2.195248 2.506842 3.486743 2.768276 7 H 2.130690 2.517842 3.210388 4.110729 3.533709 8 H 2.139421 3.073245 2.639836 3.710441 2.454857 9 C 3.099331 3.573850 3.692613 4.487865 3.791697 10 H 3.573850 4.273234 3.923644 4.795969 3.717784 11 C 2.532991 2.863628 3.561653 4.437016 3.856272 12 H 3.450358 3.799675 4.478965 5.417476 4.646013 13 H 2.724077 2.623519 3.894479 4.596291 4.434914 14 C 3.692613 3.923644 4.161365 4.708410 4.405145 15 H 4.487865 4.795969 4.708410 5.170409 4.807695 16 H 3.791697 3.717784 4.405145 4.807695 4.878417 6 7 8 9 10 6 C 0.000000 7 H 1.086629 0.000000 8 H 1.084829 1.751758 0.000000 9 C 2.532991 3.450358 2.724077 0.000000 10 H 2.863628 3.799675 2.623519 1.077399 0.000000 11 C 1.553315 2.160330 2.170926 1.507772 2.195248 12 H 2.160330 2.408423 2.528256 2.130690 2.517842 13 H 2.170926 2.528256 3.059648 2.139421 3.073245 14 C 3.561653 4.478965 3.894479 1.315775 2.072852 15 H 4.437016 5.417476 4.596291 2.091154 2.415719 16 H 3.856272 4.646013 4.434914 2.092901 3.043064 11 12 13 14 15 11 C 0.000000 12 H 1.086629 0.000000 13 H 1.084829 1.751758 0.000000 14 C 2.506842 3.210388 2.639836 0.000000 15 H 3.486743 4.110729 3.710441 1.073352 0.000000 16 H 2.768276 3.533709 2.454857 1.074929 1.824853 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.4528970 2.3148612 1.8401109 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 219.4689062761 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= 9.10D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Year 3 Computational\Transition States\Tutorial\chair_irc_250.chk" B after Tr= 0.000000 -0.000330 0.000000 Rot= 1.000000 0.000000 0.000297 0.000000 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722847. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691494573 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= 4.51D-02 3.59D-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= 8.79D-04 6.09D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.98D-06 4.67D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.75D-08 3.10D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.11D-10 2.52D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.37D-12 1.62D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.66D-15 8.33D-09. InvSVY: IOpt=1 It= 1 EMax= 5.27D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000142599 0.000407281 -0.000092863 2 1 -0.000040975 0.000082271 -0.000331779 3 6 0.000095778 -0.000418341 -0.000061801 4 1 0.000017462 -0.000008241 -0.000032083 5 1 0.000058112 -0.000095948 0.000342234 6 6 0.000020266 0.000005549 0.000045062 7 1 -0.000015313 0.000031062 0.000004239 8 1 0.000010869 -0.000003634 0.000041811 9 6 -0.000142594 0.000407283 0.000092863 10 1 0.000040976 0.000082270 0.000331779 11 6 -0.000020266 0.000005550 -0.000045062 12 1 0.000015313 0.000031062 -0.000004239 13 1 -0.000010869 -0.000003634 -0.000041811 14 6 -0.000095783 -0.000418340 0.000061800 15 1 -0.000017462 -0.000008241 0.000032083 16 1 -0.000058114 -0.000095947 -0.000342235 ------------------------------------------------------------------- Cartesian Forces: Max 0.000418341 RMS 0.000163049 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 = 0.000000558 at pt 15 Maximum DWI gradient std dev = 0.450378721 at pt 346 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 = 0.31827 NET REACTION COORDINATE UP TO THIS POINT = 13.00514 # 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 1.515070 0.071644 0.308847 2 1 0 1.603300 0.092236 1.382415 3 6 0 2.062788 1.028881 -0.408831 4 1 0 2.602794 1.838017 0.044769 5 1 0 1.991084 1.046108 -1.481254 6 6 0 0.735035 -1.091462 -0.250010 7 1 0 1.204610 -2.021460 0.059101 8 1 0 0.748441 -1.063144 -1.334425 9 6 0 -1.515069 0.071661 -0.308847 10 1 0 -1.603299 0.092256 -1.382415 11 6 0 -0.735048 -1.091454 0.250009 12 1 0 -1.204634 -2.021446 -0.059103 13 1 0 -0.748453 -1.063136 1.334424 14 6 0 -2.062777 1.028904 0.408832 15 1 0 -2.602772 1.838047 -0.044767 16 1 0 -1.991072 1.046130 1.481255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077384 0.000000 3 C 1.315812 2.072919 0.000000 4 H 2.091161 2.415788 1.073340 0.000000 5 H 2.092996 3.043164 1.074956 1.824844 0.000000 6 C 1.507843 2.195412 2.506792 3.486726 2.768181 7 H 2.130690 2.525435 3.203124 4.104958 3.521535 8 H 2.139113 3.073581 2.638333 3.709114 2.452481 9 C 3.092457 3.547536 3.705041 4.494647 3.823244 10 H 3.547536 4.233976 3.907087 4.772394 3.720106 11 C 2.533632 2.855054 3.571803 4.445797 3.872756 12 H 3.451550 3.798699 4.483620 5.422430 4.652420 13 H 2.731862 2.620674 3.913892 4.616357 4.458926 14 C 3.705041 3.907087 4.205812 4.749184 4.472863 15 H 4.494647 4.772394 4.749184 5.206336 4.877928 16 H 3.823244 3.720106 4.472863 4.877928 4.963268 6 7 8 9 10 6 C 0.000000 7 H 1.086713 0.000000 8 H 1.084868 1.751677 0.000000 9 C 2.533632 3.451550 2.731862 0.000000 10 H 2.855054 3.798699 2.620674 1.077384 0.000000 11 C 1.552792 2.159544 2.170708 1.507843 2.195412 12 H 2.159544 2.412142 2.521763 2.130690 2.525435 13 H 2.170708 2.521763 3.059975 2.139113 3.073581 14 C 3.571803 4.483620 3.913892 1.315812 2.072919 15 H 4.445797 5.422430 4.616357 2.091161 2.415788 16 H 3.872756 4.652420 4.458926 2.092996 3.043164 11 12 13 14 15 11 C 0.000000 12 H 1.086713 0.000000 13 H 1.084868 1.751677 0.000000 14 C 2.506792 3.203124 2.638333 0.000000 15 H 3.486726 4.104958 3.709114 1.073340 0.000000 16 H 2.768181 3.521535 2.452481 1.074956 1.824844 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.5022556 2.2895174 1.8296057 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 219.3204876333 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= 9.02D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Year 3 Computational\Transition States\Tutorial\chair_irc_250.chk" B after Tr= 0.000000 -0.000336 0.000000 Rot= 1.000000 0.000000 0.000293 0.000000 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722847. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691550244 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 3.57D-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= 9.11D-04 6.20D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.45D-06 4.79D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.81D-08 3.26D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.18D-10 2.63D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.40D-12 1.61D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.76D-15 8.15D-09. InvSVY: IOpt=1 It= 1 EMax= 5.83D-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 0.000154037 0.000389513 -0.000096476 2 1 -0.000029179 0.000071761 -0.000336309 3 6 0.000051713 -0.000398439 -0.000039614 4 1 0.000014663 -0.000008127 -0.000030574 5 1 0.000042516 -0.000084771 0.000347759 6 6 0.000017981 0.000001511 0.000036908 7 1 -0.000015556 0.000030961 0.000001525 8 1 0.000009397 -0.000002410 0.000041551 9 6 -0.000154033 0.000389514 0.000096476 10 1 0.000029180 0.000071760 0.000336309 11 6 -0.000017981 0.000001512 -0.000036908 12 1 0.000015556 0.000030961 -0.000001525 13 1 -0.000009397 -0.000002409 -0.000041550 14 6 -0.000051718 -0.000398439 0.000039614 15 1 -0.000014663 -0.000008127 0.000030574 16 1 -0.000042517 -0.000084771 -0.000347760 ------------------------------------------------------------------- Cartesian Forces: Max 0.000398439 RMS 0.000158471 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 = 0.000000544 at pt 17 Maximum DWI gradient std dev = 0.497615570 at pt 256 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 = 0.31827 NET REACTION COORDINATE UP TO THIS POINT = 13.32342 # 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 1.511922 0.080083 0.307249 2 1 0 1.577164 0.120940 1.381855 3 6 0 2.083784 1.018183 -0.416918 4 1 0 2.621198 1.831375 0.032461 5 1 0 2.035699 1.014771 -1.490814 6 6 0 0.736055 -1.088499 -0.246195 7 1 0 1.205818 -2.015369 0.072161 8 1 0 0.755213 -1.068345 -1.330740 9 6 0 -1.511921 0.080101 -0.307248 10 1 0 -1.577163 0.120959 -1.381855 11 6 0 -0.736068 -1.088491 0.246194 12 1 0 -1.205841 -2.015355 -0.072163 13 1 0 -0.755225 -1.068337 1.330739 14 6 0 -2.083772 1.018206 0.416919 15 1 0 -2.621177 1.831405 -0.032459 16 1 0 -2.035688 1.014793 1.490815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077360 0.000000 3 C 1.315855 2.072991 0.000000 4 H 2.091178 2.415876 1.073330 0.000000 5 H 2.093087 3.043257 1.074978 1.824833 0.000000 6 C 1.507930 2.195621 2.506716 3.486700 2.768013 7 H 2.130700 2.533182 3.195693 4.099062 3.509037 8 H 2.138809 3.073788 2.637000 3.707910 2.450437 9 C 3.085649 3.520964 3.717676 4.501670 3.854873 10 H 3.520964 4.193789 3.890841 4.748899 3.723378 11 C 2.534314 2.846663 3.581809 4.454496 3.888908 12 H 3.452687 3.797768 4.488077 5.427200 4.658521 13 H 2.739773 2.618594 3.932918 4.636172 4.482161 14 C 3.717676 3.890841 4.250153 4.790177 4.539769 15 H 4.501670 4.748899 4.790177 5.242777 4.947746 16 H 3.854873 3.723378 4.539769 4.947746 5.046415 6 7 8 9 10 6 C 0.000000 7 H 1.086791 0.000000 8 H 1.084902 1.751580 0.000000 9 C 2.534314 3.452687 2.739773 0.000000 10 H 2.846663 3.797768 2.618594 1.077360 0.000000 11 C 1.552287 2.158775 2.170494 1.507930 2.195621 12 H 2.158775 2.415973 2.515269 2.130700 2.533182 13 H 2.170494 2.515269 3.060212 2.138809 3.073788 14 C 3.581809 4.488077 3.932918 1.315855 2.072991 15 H 4.454496 5.427200 4.636172 2.091178 2.415876 16 H 3.888908 4.658521 4.482161 2.093087 3.043257 11 12 13 14 15 11 C 0.000000 12 H 1.086791 0.000000 13 H 1.084902 1.751580 0.000000 14 C 2.506716 3.195693 2.637000 0.000000 15 H 3.486700 4.099062 3.707910 1.073330 0.000000 16 H 2.768013 3.509037 2.450437 1.074978 1.824833 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): 5.5547035 2.2645006 1.8189532 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 219.1747544279 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= 8.95D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Year 3 Computational\Transition States\Tutorial\chair_irc_250.chk" B after Tr= 0.000000 -0.000342 0.000000 Rot= 1.000000 0.000000 0.000287 0.000000 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722877. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691596736 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=4698792. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.54D-02 3.55D-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= 9.37D-04 6.26D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.88D-06 4.88D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.87D-08 3.39D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.25D-10 2.72D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.43D-12 1.60D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.87D-15 7.96D-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 0.000166705 0.000368164 -0.000099084 2 1 -0.000016402 0.000060080 -0.000337298 3 6 0.000001965 -0.000374365 -0.000014947 4 1 0.000011594 -0.000007667 -0.000028115 5 1 0.000025683 -0.000072267 0.000350035 6 6 0.000015207 -0.000002823 0.000027358 7 1 -0.000015385 0.000029928 -0.000001361 8 1 0.000007621 -0.000001051 0.000040238 9 6 -0.000166701 0.000368166 0.000099084 10 1 0.000016403 0.000060080 0.000337298 11 6 -0.000015207 -0.000002823 -0.000027358 12 1 0.000015385 0.000029928 0.000001361 13 1 -0.000007621 -0.000001051 -0.000040238 14 6 -0.000001969 -0.000374365 0.000014947 15 1 -0.000011595 -0.000007667 0.000028115 16 1 -0.000025684 -0.000072266 -0.000350035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000374365 RMS 0.000153347 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 = 0.000000503 at pt 47 Maximum DWI gradient std dev = 0.563818603 at pt 338 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 = 0.31827 NET REACTION COORDINATE UP TO THIS POINT = 13.64169 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001299 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. 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 1.440334 -0.006808 0.304847 2 1 0 1.803642 -0.002678 1.317649 3 6 0 1.047164 1.211288 -0.250739 4 1 0 1.355810 2.128683 0.216769 5 1 0 0.904777 1.277370 -1.313365 6 6 0 1.093527 -1.204596 -0.256655 7 1 0 1.359860 -2.129584 0.219822 8 1 0 0.885473 -1.272665 -1.306770 9 6 0 -1.440333 -0.006791 -0.304848 10 1 0 -1.803639 -0.002657 -1.317649 11 6 0 -1.093541 -1.204585 0.256654 12 1 0 -1.359892 -2.129570 -0.219819 13 1 0 -0.885494 -1.272663 1.306769 14 6 0 -1.047150 1.211299 0.250740 15 1 0 -1.355785 2.128699 -0.216767 16 1 0 -0.904765 1.277379 1.313367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076000 0.000000 3 C 1.395355 2.122690 0.000000 4 H 2.138978 2.440326 1.074914 0.000000 5 H 2.134138 3.060836 1.074158 1.808169 0.000000 6 C 1.367573 2.104116 2.416337 3.376933 2.704149 7 H 2.126002 2.434317 3.388309 4.258271 3.763655 8 H 2.123104 3.056710 2.703954 3.756535 2.550116 9 C 2.944481 3.627105 2.770251 3.556789 2.857572 10 H 3.627102 4.467356 3.277047 4.108426 2.995664 11 C 2.803126 3.311188 3.267493 4.136616 3.552230 12 H 3.552838 4.110405 4.117792 5.069356 4.234597 13 H 2.831203 2.973959 3.511554 4.216716 4.070976 14 C 2.770250 3.277048 2.153516 2.572346 2.502161 15 H 3.556790 4.108428 2.572346 2.746033 2.652816 16 H 2.857575 2.995669 2.502163 2.652818 3.189696 6 7 8 9 10 6 C 0.000000 7 H 1.074042 0.000000 8 H 1.072689 1.813791 0.000000 9 C 2.803124 3.552832 2.831194 0.000000 10 H 3.311184 4.110397 2.973947 1.075999 0.000000 11 C 2.246498 2.622243 2.522980 1.367574 2.104115 12 H 2.622251 2.755057 2.637692 2.126004 2.434318 13 H 2.522984 2.637685 3.157041 2.123108 3.056710 14 C 3.267491 4.117785 3.511544 1.395355 2.122689 15 H 4.136615 5.069351 4.216707 2.138978 2.440326 16 H 3.552230 4.234592 4.070969 2.134138 3.060835 11 12 13 14 15 11 C 0.000000 12 H 1.074042 0.000000 13 H 1.072688 1.813785 0.000000 14 C 2.416337 3.388309 2.703959 0.000000 15 H 3.376934 4.258273 3.756541 1.074915 0.000000 16 H 2.704150 3.763656 2.550123 1.074158 1.808169 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): 4.5618344 3.6633106 2.3299161 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 227.7209554390 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: "H:\Year 3 Computational\Transition States\Tutorial\chair_irc_250.chk" B after Tr= 0.000000 0.004799 0.000000 Rot= 0.999968 0.000000 -0.008015 0.000000 Ang= -0.92 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.616286111 A.U. after 13 cycles NFock= 13 Conv=0.81D-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= 7.46D-02 1.35D-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= 4.80D-03 2.75D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.97D-05 1.45D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.27D-07 1.11D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.38D-09 7.88D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.65D-12 4.81D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.92D-14 2.41D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 295 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000194926 -0.003105416 0.000374669 2 1 0.000033848 -0.000097454 -0.000012939 3 6 -0.022807450 0.002087255 0.003815238 4 1 -0.000027559 -0.000143392 -0.000135712 5 1 0.000388950 0.000062422 0.000222197 6 6 -0.000259316 0.000984912 0.000854176 7 1 0.000207227 0.000090542 -0.000038642 8 1 -0.000303794 0.000120992 0.000457626 9 6 -0.000194411 -0.003107064 -0.000373285 10 1 -0.000034199 -0.000097336 0.000012314 11 6 0.000258125 0.000985020 -0.000854454 12 1 -0.000206794 0.000090826 0.000037724 13 1 0.000304281 0.000122011 -0.000457182 14 6 0.022807060 0.002088567 -0.003815794 15 1 0.000027853 -0.000144116 0.000135943 16 1 -0.000388746 0.000062232 -0.000221878 ------------------------------------------------------------------- Cartesian Forces: Max 0.022807450 RMS 0.004792815 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000230857 at pt -1 Maximum DWI gradient std dev = 1.068758791 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 1.440034 -0.006376 0.304907 2 1 0 1.804004 -0.002496 1.317462 3 6 0 1.043093 1.211160 -0.249607 4 1 0 1.355076 2.128238 0.216644 5 1 0 0.903148 1.277190 -1.312332 6 6 0 1.086522 -1.204881 -0.255137 7 1 0 1.358938 -2.129220 0.219485 8 1 0 0.885048 -1.272814 -1.306329 9 6 0 -1.440033 -0.006360 -0.304907 10 1 0 -1.804001 -0.002475 -1.317463 11 6 0 -1.086537 -1.204870 0.255137 12 1 0 -1.358968 -2.129205 -0.219485 13 1 0 -0.885067 -1.272809 1.306329 14 6 0 -1.043078 1.211170 0.249609 15 1 0 -1.355051 2.128253 -0.216642 16 1 0 -0.903135 1.277199 1.312334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075991 0.000000 3 C 1.395507 2.123123 0.000000 4 H 2.138127 2.439952 1.075061 0.000000 5 H 2.133366 3.060221 1.073931 1.807287 0.000000 6 C 1.369319 2.105607 2.416437 3.377037 2.704064 7 H 2.126109 2.434459 3.387911 4.257461 3.762690 8 H 2.123195 3.056545 2.704027 3.755999 2.550076 9 C 2.943919 3.627103 2.766103 3.555441 2.855329 10 H 3.627101 4.467721 3.274014 4.107699 2.994366 11 C 2.796859 3.305974 3.259952 4.131896 3.546326 12 H 3.551873 4.109682 4.114467 5.067747 4.232613 13 H 2.830687 2.974041 3.508395 4.215777 4.069102 14 C 2.766103 3.274015 2.145071 2.567731 2.496361 15 H 3.555440 4.107699 2.567731 2.744544 2.650341 16 H 2.855331 2.994369 2.496362 2.650343 3.186146 6 7 8 9 10 6 C 0.000000 7 H 1.074188 0.000000 8 H 1.072479 1.812764 0.000000 9 C 2.796857 3.551868 2.830681 0.000000 10 H 3.305970 4.109677 2.974033 1.075991 0.000000 11 C 2.232165 2.614583 2.515937 1.369319 2.105606 12 H 2.614587 2.753127 2.636332 2.126109 2.434459 13 H 2.515940 2.636329 3.155834 2.123196 3.056546 14 C 3.259949 4.114462 3.508389 1.395507 2.123123 15 H 4.131893 5.067743 4.215771 2.138126 2.439952 16 H 3.546325 4.232609 4.069098 2.133366 3.060221 11 12 13 14 15 11 C 0.000000 12 H 1.074188 0.000000 13 H 1.072479 1.812761 0.000000 14 C 2.416437 3.387911 2.704030 0.000000 15 H 3.377038 4.257461 3.756001 1.075061 0.000000 16 H 2.704065 3.762690 2.550079 1.073931 1.807287 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): 4.5633071 3.6805427 2.3364512 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 227.8934062283 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: "H:\Year 3 Computational\Transition States\Tutorial\chair_irc_250.chk" B after Tr= 0.000000 -0.000009 0.000000 Rot= 1.000000 0.000000 -0.000015 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.616637499 A.U. after 10 cycles NFock= 10 Conv=0.66D-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 -0.000768110 -0.003069265 0.000163453 2 1 0.000075455 -0.000097251 -0.000040039 3 6 -0.021130366 0.001700393 0.003838155 4 1 -0.000270840 -0.000094375 -0.000086739 5 1 0.000144888 0.000084905 0.000036220 6 6 0.000433370 0.001347048 0.001083689 7 1 -0.000072263 0.000036680 0.000020378 8 1 -0.000576224 0.000091770 0.000260031 9 6 0.000768213 -0.003069887 -0.000162998 10 1 -0.000075561 -0.000097209 0.000039972 11 6 -0.000433923 0.001347235 -0.001083729 12 1 0.000072567 0.000036785 -0.000020761 13 1 0.000576450 0.000092207 -0.000259978 14 6 0.021130224 0.001700616 -0.003838227 15 1 0.000270901 -0.000094492 0.000086749 16 1 -0.000144781 0.000084839 -0.000036175 ------------------------------------------------------------------- Cartesian Forces: Max 0.021130366 RMS 0.004462251 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000582876 Magnitude of corrector gradient = 0.0286475544 Magnitude of analytic gradient = 0.0309153802 Magnitude of difference = 0.0075808211 Angle between gradients (degrees)= 13.9613 Pt 44 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000156681 at pt 74 Maximum DWI gradient std dev = 1.083081962 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 1.439952 -0.006095 0.304935 2 1 0 1.804148 -0.002373 1.317411 3 6 0 1.042713 1.211055 -0.249409 4 1 0 1.354899 2.128173 0.216660 5 1 0 0.902394 1.277092 -1.312018 6 6 0 1.084474 -1.205054 -0.254747 7 1 0 1.358794 -2.129140 0.219332 8 1 0 0.885196 -1.272911 -1.306325 9 6 0 -1.439952 -0.006078 -0.304936 10 1 0 -1.804145 -0.002352 -1.317413 11 6 0 -1.084488 -1.205042 0.254746 12 1 0 -1.358823 -2.129125 -0.219332 13 1 0 -0.885215 -1.272905 1.306324 14 6 0 -1.042699 1.211066 0.249410 15 1 0 -1.354873 2.128188 -0.216657 16 1 0 -0.902380 1.277101 1.312020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075993 0.000000 3 C 1.395188 2.122997 0.000000 4 H 2.137785 2.439817 1.075075 0.000000 5 H 2.133091 3.060081 1.073867 1.807196 0.000000 6 C 1.370077 2.106194 2.416475 3.377241 2.704076 7 H 2.126320 2.434595 3.387702 4.257316 3.762413 8 H 2.123378 3.056588 2.704065 3.755991 2.550067 9 C 2.943771 3.627148 2.765524 3.555036 2.854352 10 H 3.627147 4.467894 3.273773 4.107563 2.993720 11 C 2.795138 3.304526 3.258325 4.130664 3.544495 12 H 3.551796 4.109627 4.114010 5.067441 4.231947 13 H 2.830899 2.974398 3.508171 4.215781 4.068629 14 C 2.765523 3.273774 2.144240 2.567222 2.495156 15 H 3.555035 4.107563 2.567222 2.744199 2.649422 16 H 2.854353 2.993723 2.495157 2.649424 3.184774 6 7 8 9 10 6 C 0.000000 7 H 1.074215 0.000000 8 H 1.072442 1.812471 0.000000 9 C 2.795136 3.551791 2.830893 0.000000 10 H 3.304523 4.109622 2.974391 1.075993 0.000000 11 C 2.227999 2.612439 2.514201 1.370078 2.106194 12 H 2.612443 2.752793 2.636338 2.126320 2.434596 13 H 2.514203 2.636336 3.155992 2.123379 3.056588 14 C 3.258323 4.114006 3.508166 1.395188 2.122997 15 H 4.130662 5.067437 4.215775 2.137785 2.439817 16 H 3.544494 4.231944 4.068626 2.133091 3.060081 11 12 13 14 15 11 C 0.000000 12 H 1.074215 0.000000 13 H 1.072442 1.812469 0.000000 14 C 2.416475 3.387702 2.704067 0.000000 15 H 3.377241 4.257316 3.755993 1.075075 0.000000 16 H 2.704076 3.762413 2.550069 1.073867 1.807195 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): 4.5635381 3.6843833 2.3378823 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 227.9302406726 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: "H:\Year 3 Computational\Transition States\Tutorial\chair_irc_250.chk" B after Tr= 0.000000 -0.000002 0.000000 Rot= 1.000000 0.000000 -0.000005 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.616663929 A.U. after 10 cycles NFock= 10 Conv=0.18D-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 -0.000978774 -0.003044439 0.000082737 2 1 0.000078210 -0.000094079 -0.000047780 3 6 -0.020487411 0.001567691 0.003792127 4 1 -0.000322252 -0.000079506 -0.000074157 5 1 0.000097677 0.000087565 0.000001870 6 6 0.000340301 0.001464335 0.001189630 7 1 -0.000140349 0.000016570 0.000039788 8 1 -0.000626220 0.000081777 0.000208588 9 6 0.000978806 -0.003044875 -0.000082436 10 1 -0.000078277 -0.000094050 0.000047799 11 6 -0.000340734 0.001464526 -0.001189635 12 1 0.000140627 0.000016649 -0.000040071 13 1 0.000626399 0.000082107 -0.000208600 14 6 0.020487307 0.001567736 -0.003792127 15 1 0.000322277 -0.000079530 0.000074134 16 1 -0.000097587 0.000087522 -0.000001866 ------------------------------------------------------------------- Cartesian Forces: Max 0.020487411 RMS 0.004335390 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000049907 Magnitude of corrector gradient = 0.0297567830 Magnitude of analytic gradient = 0.0300364639 Magnitude of difference = 0.0019082860 Angle between gradients (degrees)= 3.6183 Pt 44 Step number 3 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000159605 at pt 73 Maximum DWI gradient std dev = 1.081534594 at pt 1 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29904 NET REACTION COORDINATE UP TO THIS POINT = 0.29904 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 3 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 1.437870 -0.011553 0.305211 2 1 0 1.805882 -0.004428 1.316292 3 6 0 1.010828 1.213868 -0.243884 4 1 0 1.347528 2.127031 0.215575 5 1 0 0.903831 1.279037 -1.311984 6 6 0 1.091130 -1.202468 -0.254168 7 1 0 1.355784 -2.129035 0.220524 8 1 0 0.871147 -1.271045 -1.301263 9 6 0 -1.437870 -0.011537 -0.305211 10 1 0 -1.805880 -0.004406 -1.316293 11 6 0 -1.091145 -1.202457 0.254168 12 1 0 -1.355810 -2.129020 -0.220526 13 1 0 -0.871164 -1.271037 1.301263 14 6 0 -1.010813 1.213879 0.243885 15 1 0 -1.347503 2.127046 -0.215574 16 1 0 -0.903817 1.279045 1.311985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075997 0.000000 3 C 1.409087 2.133191 0.000000 4 H 2.142367 2.442290 1.076260 0.000000 5 H 2.136853 3.060852 1.075423 1.802609 0.000000 6 C 1.360667 2.100600 2.417692 3.372234 2.704057 7 H 2.120764 2.432541 3.392591 4.256077 3.764014 8 H 2.118550 3.054447 2.704137 3.751621 2.550314 9 C 2.939812 3.626466 2.738886 3.550089 2.857050 10 H 3.626465 4.469378 3.250861 4.102881 2.998296 11 C 2.795850 3.310007 3.241137 4.127239 3.548319 12 H 3.544675 4.107555 4.095903 5.060849 4.232270 13 H 2.812483 2.961605 3.479098 4.200973 4.059870 14 C 2.738886 3.250862 2.079652 2.529115 2.467962 15 H 3.550088 4.102881 2.529115 2.729301 2.643812 16 H 2.857050 2.998298 2.467963 2.643813 3.186347 6 7 8 9 10 6 C 0.000000 7 H 1.074198 0.000000 8 H 1.072149 1.812969 0.000000 9 C 2.795847 3.544672 2.812479 0.000000 10 H 3.310005 4.107551 2.961600 1.075997 0.000000 11 C 2.240698 2.616704 2.504927 1.360667 2.100600 12 H 2.616705 2.747229 2.619819 2.120764 2.432541 13 H 2.504928 2.619819 3.131898 2.118550 3.054447 14 C 3.241135 4.095901 3.479095 1.409087 2.133191 15 H 4.127237 5.060847 4.200970 2.142367 2.442290 16 H 3.548318 4.232269 4.059867 2.136853 3.060852 11 12 13 14 15 11 C 0.000000 12 H 1.074198 0.000000 13 H 1.072149 1.812969 0.000000 14 C 2.417692 3.392591 2.704137 0.000000 15 H 3.372234 4.256077 3.751621 1.076260 0.000000 16 H 2.704057 3.764013 2.550314 1.075422 1.802609 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): 4.5672095 3.7266917 2.3537290 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 228.3896727825 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: "H:\Year 3 Computational\Transition States\Tutorial\chair_irc_250.chk" B after Tr= 0.000000 0.000029 0.000000 Rot= 1.000000 0.000000 -0.000084 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.620052109 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= 7.15D-02 1.27D-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= 4.37D-03 2.53D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.39D-05 1.41D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.00D-07 9.35D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.29D-09 7.24D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.97D-12 4.38D-07. 30 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.56D-14 2.28D-08. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 300 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 -0.001887099 -0.005031052 0.000504589 2 1 0.000147403 -0.000169099 -0.000096484 3 6 -0.028295518 0.003051027 0.004390077 4 1 -0.000621860 -0.000269589 -0.000167929 5 1 0.000177257 0.000136561 0.000332507 6 6 0.010266604 0.002147728 -0.000539517 7 1 -0.000087829 -0.000027919 0.000086179 8 1 -0.001112450 0.000162315 0.000436071 9 6 0.001886933 -0.005031030 -0.000504562 10 1 -0.000147430 -0.000169091 0.000096501 11 6 -0.010266536 0.002147936 0.000539537 12 1 0.000087916 -0.000027904 -0.000086201 13 1 0.001112482 0.000162344 -0.000436114 14 6 0.028295507 0.003050792 -0.004390110 15 1 0.000621837 -0.000269592 0.000167933 16 1 -0.000177218 0.000136573 -0.000332478 ------------------------------------------------------------------- Cartesian Forces: Max 0.028295518 RMS 0.006360124 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007035 at pt 13 Maximum DWI gradient std dev = 0.014710317 at pt 14 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31552 NET REACTION COORDINATE UP TO THIS POINT = 0.61456 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.435965 -0.017065 0.305788 2 1 0 1.807976 -0.006447 1.315311 3 6 0 0.980922 1.217101 -0.239132 4 1 0 1.340554 2.125579 0.214308 5 1 0 0.905955 1.281012 -1.311232 6 6 0 1.104423 -1.200204 -0.255209 7 1 0 1.356384 -2.129393 0.221200 8 1 0 0.857385 -1.269020 -1.296058 9 6 0 -1.435964 -0.017049 -0.305788 10 1 0 -1.807974 -0.006425 -1.315312 11 6 0 -1.104438 -1.200192 0.255208 12 1 0 -1.356410 -2.129378 -0.221202 13 1 0 -0.857402 -1.269012 1.296057 14 6 0 -0.980908 1.217111 0.239133 15 1 0 -1.340529 2.125595 -0.214306 16 1 0 -0.905940 1.281020 1.311234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075937 0.000000 3 C 1.423786 2.144150 0.000000 4 H 2.146718 2.444632 1.077161 0.000000 5 H 2.140250 3.061033 1.076617 1.797066 0.000000 6 C 1.350724 2.094415 2.420511 3.367052 2.703887 7 H 2.115518 2.430620 3.398809 4.255008 3.765913 8 H 2.113777 3.052369 2.704283 3.746727 2.550539 9 C 2.936324 3.626461 2.714573 3.545477 2.860151 10 H 3.626461 4.471607 3.230034 4.098586 3.003818 11 C 2.802854 3.321295 3.230542 4.128003 3.556935 12 H 3.540754 4.108655 4.081956 5.056476 4.235235 13 H 2.794196 2.949352 3.452100 4.186220 4.050927 14 C 2.714573 3.230035 2.019286 2.493013 2.442942 15 H 3.545477 4.098587 2.493013 2.715127 2.638798 16 H 2.860151 3.003819 2.442943 2.638799 3.187521 6 7 8 9 10 6 C 0.000000 7 H 1.074171 0.000000 8 H 1.071975 1.814198 0.000000 9 C 2.802852 3.540752 2.794193 0.000000 10 H 3.321292 4.108652 2.949348 1.075937 0.000000 11 C 2.267066 2.630630 2.501981 1.350723 2.094415 12 H 2.630631 2.748631 2.606994 2.115518 2.430620 13 H 2.501982 2.606995 3.107982 2.113777 3.052369 14 C 3.230540 4.081954 3.452098 1.423786 2.144150 15 H 4.128002 5.056474 4.186218 2.146718 2.444632 16 H 3.556933 4.235234 4.050924 2.140250 3.061033 11 12 13 14 15 11 C 0.000000 12 H 1.074171 0.000000 13 H 1.071975 1.814198 0.000000 14 C 2.420511 3.398809 2.704284 0.000000 15 H 3.367052 4.255008 3.746727 1.077161 0.000000 16 H 2.703887 3.765913 2.550539 1.076617 1.797066 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): 4.5678650 3.7541206 2.3633087 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 228.6963833494 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: "H:\Year 3 Computational\Transition States\Tutorial\chair_irc_250.chk" B after Tr= 0.000000 0.000007 0.000000 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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.624801779 A.U. after 11 cycles NFock= 11 Conv=0.35D-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= 6.81D-02 1.18D-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= 3.97D-03 2.36D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.86D-05 1.25D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.71D-07 1.00D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.22D-09 6.70D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.46D-12 3.81D-07. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.33D-14 2.05D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-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 -0.002122728 -0.005765925 0.001027521 2 1 0.000249759 -0.000188135 -0.000106879 3 6 -0.035699643 0.003890139 0.005578553 4 1 -0.000780029 -0.000255997 -0.000162253 5 1 0.000106874 0.000181268 0.000366260 6 6 0.017775968 0.001910868 -0.002207049 7 1 0.000357793 0.000002954 -0.000027160 8 1 -0.001219336 0.000224829 0.000743851 9 6 0.002122573 -0.005765901 -0.001027494 10 1 -0.000249782 -0.000188128 0.000106886 11 6 -0.017775857 0.001911163 0.002207027 12 1 -0.000357757 0.000002962 0.000027156 13 1 0.001219362 0.000224829 -0.000743857 14 6 0.035699643 0.003889802 -0.005578564 15 1 0.000780014 -0.000256003 0.000162259 16 1 -0.000106852 0.000181276 -0.000366258 ------------------------------------------------------------------- Cartesian Forces: Max 0.035699643 RMS 0.008384602 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000013019 at pt 14 Maximum DWI gradient std dev = 0.010972344 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31783 NET REACTION COORDINATE UP TO THIS POINT = 0.93239 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.434253 -0.021694 0.306649 2 1 0 1.810816 -0.007888 1.314369 3 6 0 0.951736 1.220187 -0.234375 4 1 0 1.332803 2.124054 0.213227 5 1 0 0.906130 1.282778 -1.309463 6 6 0 1.119984 -1.198685 -0.257088 7 1 0 1.362076 -2.129774 0.220509 8 1 0 0.845840 -1.267146 -1.290762 9 6 0 -1.434253 -0.021678 -0.306649 10 1 0 -1.810814 -0.007866 -1.314369 11 6 0 -1.119998 -1.198673 0.257087 12 1 0 -1.362101 -2.129758 -0.220511 13 1 0 -0.845856 -1.267138 1.290761 14 6 0 -0.951722 1.220197 0.234376 15 1 0 -1.332778 2.124069 -0.213225 16 1 0 -0.906115 1.282787 1.309464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075867 0.000000 3 C 1.437984 2.155178 0.000000 4 H 2.150176 2.446669 1.078210 0.000000 5 H 2.142983 3.060844 1.077873 1.791195 0.000000 6 C 1.342338 2.089192 2.424823 3.362601 2.703865 7 H 2.111073 2.429053 3.405515 4.253935 3.767520 8 H 2.109289 3.050183 2.704439 3.741571 2.550705 9 C 2.933336 3.627445 2.690798 3.539920 2.860880 10 H 3.627444 4.475094 3.210325 4.094016 3.007918 11 C 2.812816 3.335489 3.222499 4.130215 3.566073 12 H 3.541388 4.114072 4.071384 5.054262 4.239822 13 H 2.778220 2.940097 3.426975 4.172268 4.041372 14 C 2.690798 3.210325 1.960326 2.456921 2.416396 15 H 3.539920 4.094016 2.456921 2.699479 2.631012 16 H 2.860880 3.007919 2.416396 2.631012 3.184810 6 7 8 9 10 6 C 0.000000 7 H 1.074073 0.000000 8 H 1.071598 1.815094 0.000000 9 C 2.812815 3.541386 2.778217 0.000000 10 H 3.335486 4.114070 2.940094 1.075867 0.000000 11 C 2.298237 2.651222 2.503007 1.342338 2.089192 12 H 2.651222 2.759645 2.600873 2.111073 2.429052 13 H 2.503008 2.600873 3.086437 2.109289 3.050183 14 C 3.222498 4.071382 3.426973 1.437984 2.155178 15 H 4.130214 5.054260 4.172266 2.150176 2.446669 16 H 3.566071 4.239821 4.041370 2.142983 3.060844 11 12 13 14 15 11 C 0.000000 12 H 1.074073 0.000000 13 H 1.071598 1.815094 0.000000 14 C 2.424823 3.405515 2.704439 0.000000 15 H 3.362601 4.253935 3.741571 1.078210 0.000000 16 H 2.703865 3.767520 2.550705 1.077873 1.791195 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): 4.5667560 3.7746340 2.3697821 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 228.9323084735 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: "H:\Year 3 Computational\Transition States\Tutorial\chair_irc_250.chk" B after Tr= 0.000000 0.000012 0.000000 Rot= 1.000000 0.000000 -0.000099 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.630652198 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= 6.47D-02 1.07D-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= 3.58D-03 2.19D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.31D-05 1.06D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.42D-07 9.65D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.17D-09 6.18D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.19D-12 3.38D-07. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.26D-14 1.89D-08. InvSVY: IOpt=1 It= 1 EMax= 4.72D-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 -0.002356895 -0.005443830 0.001461128 2 1 0.000376470 -0.000131241 -0.000124872 3 6 -0.040344889 0.004087948 0.006638538 4 1 -0.001051833 -0.000274260 -0.000139444 5 1 -0.000163324 0.000183282 0.000467527 6 6 0.022531530 0.001391870 -0.003324214 7 1 0.000986664 -0.000027451 -0.000181353 8 1 -0.001156877 0.000213699 0.000804622 9 6 0.002356761 -0.005443815 -0.001461106 10 1 -0.000376489 -0.000131234 0.000124877 11 6 -0.022531422 0.001392206 0.003324191 12 1 -0.000986647 -0.000027437 0.000181353 13 1 0.001156897 0.000213695 -0.000804625 14 6 0.040344896 0.004087551 -0.006638545 15 1 0.001051818 -0.000274269 0.000139449 16 1 0.000163340 0.000183285 -0.000467527 ------------------------------------------------------------------- Cartesian Forces: Max 0.040344896 RMS 0.009684962 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000013197 at pt 28 Maximum DWI gradient std dev = 0.007868045 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31814 NET REACTION COORDINATE UP TO THIS POINT = 1.25053 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.432527 -0.025327 0.307708 2 1 0 1.814428 -0.008510 1.313311 3 6 0 0.923064 1.222894 -0.229453 4 1 0 1.323294 2.122476 0.212546 5 1 0 0.903535 1.284244 -1.306613 6 6 0 1.136554 -1.197785 -0.259465 7 1 0 1.372787 -2.130174 0.218411 8 1 0 0.836557 -1.265709 -1.285634 9 6 0 -1.432527 -0.025310 -0.307708 10 1 0 -1.814427 -0.008488 -1.313311 11 6 0 -1.136568 -1.197773 0.259464 12 1 0 -1.372813 -2.130158 -0.218413 13 1 0 -0.836573 -1.265701 1.285633 14 6 0 -0.923049 1.222904 0.229454 15 1 0 -1.323269 2.122491 -0.212543 16 1 0 -0.903520 1.284253 1.306615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075810 0.000000 3 C 1.451258 2.165873 0.000000 4 H 2.152683 2.448265 1.079257 0.000000 5 H 2.144957 3.060219 1.079083 1.785126 0.000000 6 C 1.335644 2.085069 2.430260 3.358839 2.703939 7 H 2.107587 2.428026 3.412608 4.252942 3.768839 8 H 2.105342 3.048162 2.704837 3.736476 2.550919 9 C 2.930404 3.629146 2.667010 3.532449 2.858309 10 H 3.629145 4.479702 3.191380 4.088342 3.009737 11 C 2.824395 3.351614 3.215704 4.132454 3.574217 12 H 3.546414 4.123842 4.063758 5.053674 4.245478 13 H 2.764721 2.934128 3.403662 4.158881 4.031122 14 C 2.667010 3.191380 1.902296 2.419830 2.387400 15 H 3.532449 4.088342 2.419829 2.680485 2.618837 16 H 2.858309 3.009738 2.387400 2.618837 3.177170 6 7 8 9 10 6 C 0.000000 7 H 1.074021 0.000000 8 H 1.071277 1.815762 0.000000 9 C 2.824394 3.546412 2.764719 0.000000 10 H 3.351612 4.123840 2.934124 1.075810 0.000000 11 C 2.331603 2.677298 2.507024 1.335644 2.085069 12 H 2.677298 2.780132 2.601451 2.107587 2.428025 13 H 2.507024 2.601452 3.067699 2.105342 3.048162 14 C 3.215702 4.063756 3.403660 1.451258 2.165873 15 H 4.132453 5.053672 4.158879 2.152683 2.448264 16 H 3.574216 4.245477 4.031120 2.144957 3.060219 11 12 13 14 15 11 C 0.000000 12 H 1.074021 0.000000 13 H 1.071277 1.815763 0.000000 14 C 2.430260 3.412608 2.704838 0.000000 15 H 3.358839 4.252942 3.736476 1.079257 0.000000 16 H 2.703939 3.768839 2.550919 1.079083 1.785126 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): 4.5649982 3.7909794 2.3744299 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 229.1388311406 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: "H:\Year 3 Computational\Transition States\Tutorial\chair_irc_250.chk" B after Tr= 0.000000 0.000012 0.000000 Rot= 1.000000 0.000000 -0.000119 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.637108746 A.U. after 11 cycles NFock= 11 Conv=0.28D-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= 6.17D-02 9.63D-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= 3.23D-03 2.05D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.79D-05 8.72D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.14D-07 8.62D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.12D-09 5.45D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.02D-12 3.11D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.29D-14 2.22D-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 -0.002648117 -0.004378504 0.001778058 2 1 0.000496112 -0.000019924 -0.000153225 3 6 -0.041941050 0.003648985 0.007333378 4 1 -0.001353197 -0.000269056 -0.000081708 5 1 -0.000542344 0.000155660 0.000569013 6 6 0.024971159 0.000751073 -0.004068600 7 1 0.001680447 -0.000039108 -0.000363268 8 1 -0.000944261 0.000150899 0.000791180 9 6 0.002648009 -0.004378499 -0.001778037 10 1 -0.000496127 -0.000019917 0.000153230 11 6 -0.024971065 0.000751427 0.004068577 12 1 -0.001680438 -0.000039086 0.000363269 13 1 0.000944277 0.000150896 -0.000791182 14 6 0.041941055 0.003648564 -0.007333384 15 1 0.001353184 -0.000269068 0.000081713 16 1 0.000542356 0.000155658 -0.000569013 ------------------------------------------------------------------- Cartesian Forces: Max 0.041941055 RMS 0.010213315 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 48 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000011507 at pt 19 Maximum DWI gradient std dev = 0.005930663 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31818 NET REACTION COORDINATE UP TO THIS POINT = 1.56871 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.430644 -0.027985 0.308916 2 1 0 1.818817 -0.008123 1.312022 3 6 0 0.894964 1.225082 -0.224358 4 1 0 1.311712 2.120927 0.212349 5 1 0 0.897948 1.285353 -1.302851 6 6 0 1.153770 -1.197353 -0.262197 7 1 0 1.388761 -2.130461 0.214878 8 1 0 0.829626 -1.264923 -1.280756 9 6 0 -1.430644 -0.027969 -0.308916 10 1 0 -1.818816 -0.008101 -1.312023 11 6 0 -1.153784 -1.197340 0.262196 12 1 0 -1.388786 -2.130445 -0.214880 13 1 0 -0.829642 -1.264916 1.280756 14 6 0 -0.894949 1.225092 0.224360 15 1 0 -1.311688 2.120942 -0.212347 16 1 0 -0.897933 1.285362 1.302852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075776 0.000000 3 C 1.463391 2.175952 0.000000 4 H 2.154366 2.449345 1.080245 0.000000 5 H 2.146256 3.059190 1.080179 1.779105 0.000000 6 C 1.330508 2.081999 2.436515 3.355759 2.704115 7 H 2.104995 2.427549 3.420005 4.252087 3.769906 8 H 2.101975 3.046399 2.705619 3.731722 2.551287 9 C 2.927232 3.631368 2.643055 3.522781 2.852203 10 H 3.631367 4.485307 3.173067 4.081259 3.008972 11 C 2.837049 3.369381 3.209709 4.134254 3.580886 12 H 3.555825 4.138164 4.058962 5.054640 4.252119 13 H 2.753790 2.931696 3.382266 4.146181 4.020381 14 C 2.643054 3.173067 1.845301 2.381600 2.355946 15 H 3.522781 4.081259 2.381600 2.657554 2.601902 16 H 2.852203 3.008973 2.355946 2.601903 3.164629 6 7 8 9 10 6 C 0.000000 7 H 1.074017 0.000000 8 H 1.071027 1.816235 0.000000 9 C 2.837047 3.555823 2.753788 0.000000 10 H 3.369379 4.138162 2.931692 1.075776 0.000000 11 C 2.366388 2.708780 2.513799 1.330508 2.081999 12 H 2.708781 2.810598 2.608941 2.104995 2.427549 13 H 2.513799 2.608941 3.051969 2.101975 3.046399 14 C 3.209708 4.058960 3.382264 1.463391 2.175952 15 H 4.134252 5.054638 4.146179 2.154366 2.449345 16 H 3.580884 4.252118 4.020379 2.146256 3.059190 11 12 13 14 15 11 C 0.000000 12 H 1.074017 0.000000 13 H 1.071027 1.816235 0.000000 14 C 2.436515 3.420006 2.705619 0.000000 15 H 3.355759 4.252087 3.731722 1.080245 0.000000 16 H 2.704115 3.769905 2.551287 1.080179 1.779105 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): 4.5633574 3.8038668 2.3777290 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 229.3344375023 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: "H:\Year 3 Computational\Transition States\Tutorial\chair_irc_250.chk" B after Tr= 0.000000 0.000018 0.000000 Rot= 1.000000 0.000000 -0.000143 0.000000 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.643728641 A.U. after 11 cycles NFock= 11 Conv=0.22D-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=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= 5.90D-02 8.63D-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= 2.93D-03 1.92D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.34D-05 8.01D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.90D-07 7.53D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.04D-09 5.85D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.74D-12 3.03D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.22D-14 2.27D-08. InvSVY: IOpt=1 It= 1 EMax= 4.72D-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 -0.002949613 -0.003056014 0.001934182 2 1 0.000587856 0.000118940 -0.000188671 3 6 -0.040719624 0.002786881 0.007513080 4 1 -0.001593908 -0.000245269 -0.000016244 5 1 -0.000898118 0.000108342 0.000628100 6 6 0.025776563 0.000252808 -0.004459840 7 1 0.002341507 -0.000017474 -0.000537970 8 1 -0.000649934 0.000051810 0.000731510 9 6 0.002949531 -0.003056018 -0.001934163 10 1 -0.000587867 0.000118948 0.000188676 11 6 -0.025776483 0.000253164 0.004459819 12 1 -0.002341502 -0.000017444 0.000537971 13 1 0.000649947 0.000051809 -0.000731513 14 6 0.040719621 0.002786467 -0.007513085 15 1 0.001593897 -0.000245285 0.000016248 16 1 0.000898126 0.000108335 -0.000628100 ------------------------------------------------------------------- Cartesian Forces: Max 0.040719624 RMS 0.010081759 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= -0.0024931334 Current lowest Hessian eigenvalue = 0.0004588115 Pt 49 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000009801 at pt 33 Maximum DWI gradient std dev = 0.004841651 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31818 NET REACTION COORDINATE UP TO THIS POINT = 1.88688 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.428523 -0.029767 0.310226 2 1 0 1.823963 -0.006577 1.310406 3 6 0 0.867696 1.226660 -0.219192 4 1 0 1.298230 2.119444 0.212586 5 1 0 0.889660 1.286034 -1.298464 6 6 0 1.171676 -1.197209 -0.265208 7 1 0 1.410347 -2.130422 0.209915 8 1 0 0.825110 -1.264977 -1.276157 9 6 0 -1.428523 -0.029751 -0.310226 10 1 0 -1.823962 -0.006555 -1.310407 11 6 0 -1.171691 -1.197197 0.265208 12 1 0 -1.410372 -2.130406 -0.209917 13 1 0 -0.825126 -1.264969 1.276156 14 6 0 -0.867682 1.226669 0.219193 15 1 0 -1.298205 2.119459 -0.212584 16 1 0 -0.889645 1.286042 1.298465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075765 0.000000 3 C 1.474252 2.185175 0.000000 4 H 2.155370 2.449811 1.081136 0.000000 5 H 2.146996 3.057772 1.081127 1.773351 0.000000 6 C 1.326656 2.079819 2.443289 3.353281 2.704376 7 H 2.103127 2.427525 3.427623 4.251346 3.770742 8 H 2.099157 3.044928 2.706888 3.727533 2.551925 9 C 2.923641 3.633958 2.619060 3.511061 2.842864 10 H 3.633958 4.491772 3.155407 4.072771 3.005773 11 C 2.850619 3.388799 3.204500 4.135623 3.586178 12 H 3.569672 4.157278 4.057040 5.057297 4.259947 13 H 2.745483 2.932984 3.363023 4.134498 4.009586 14 C 2.619060 3.155407 1.789893 2.342704 2.322726 15 H 3.511061 4.072771 2.342704 2.631015 2.580792 16 H 2.842864 3.005774 2.322726 2.580792 3.148010 6 7 8 9 10 6 C 0.000000 7 H 1.074054 0.000000 8 H 1.070849 1.816565 0.000000 9 C 2.850618 3.569671 2.745481 0.000000 10 H 3.388797 4.157276 2.932981 1.075765 0.000000 11 C 2.402646 2.746067 2.523413 1.326656 2.079819 12 H 2.746067 2.851791 2.623588 2.103127 2.427524 13 H 2.523413 2.623588 3.039339 2.099158 3.044928 14 C 3.204498 4.057038 3.363022 1.474252 2.185175 15 H 4.135622 5.057296 4.134496 2.155370 2.449811 16 H 3.586176 4.259945 4.009584 2.146996 3.057772 11 12 13 14 15 11 C 0.000000 12 H 1.074054 0.000000 13 H 1.070849 1.816565 0.000000 14 C 2.443289 3.427623 2.706888 0.000000 15 H 3.353281 4.251346 3.727533 1.081136 0.000000 16 H 2.704376 3.770742 2.551925 1.081127 1.773351 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): 4.5624971 3.8128398 2.3797223 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 229.5246886947 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: "H:\Year 3 Computational\Transition States\Tutorial\chair_irc_250.chk" B after Tr= 0.000000 0.000030 0.000000 Rot= 1.000000 0.000000 -0.000167 0.000000 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.650146541 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= 5.68D-02 7.74D-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= 2.68D-03 1.80D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.95D-05 7.36D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.69D-07 6.58D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.50D-10 6.31D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.36D-12 2.71D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.05D-14 2.04D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 296 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003150969 -0.001796959 0.001930648 2 1 0.000641914 0.000259875 -0.000225250 3 6 -0.037019753 0.001721819 0.007093091 4 1 -0.001697148 -0.000213469 0.000031090 5 1 -0.001131385 0.000047451 0.000624185 6 6 0.025508122 0.000001396 -0.004545844 7 1 0.002896905 0.000044934 -0.000680060 8 1 -0.000326531 -0.000065035 0.000647547 9 6 0.003150909 -0.001796969 -0.001930631 10 1 -0.000641921 0.000259883 0.000225254 11 6 -0.025508054 0.000001742 0.004545826 12 1 -0.002896900 0.000044971 0.000680061 13 1 0.000326541 -0.000065033 -0.000647550 14 6 0.037019741 0.001721439 -0.007093096 15 1 0.001697139 -0.000213485 -0.000031087 16 1 0.001131390 0.000047440 -0.000624184 ------------------------------------------------------------------- Cartesian Forces: Max 0.037019753 RMS 0.009412902 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000008586 at pt 29 Maximum DWI gradient std dev = 0.004197214 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31816 NET REACTION COORDINATE UP TO THIS POINT = 2.20505 # OF POINTS ALONG THE PATH = 50 # 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 1.426154 -0.030786 0.311600 2 1 0 1.829866 -0.003733 1.308382 3 6 0 0.841724 1.227553 -0.214145 4 1 0 1.283415 2.118011 0.213075 5 1 0 0.879303 1.286165 -1.293813 6 6 0 1.190601 -1.197179 -0.268474 7 1 0 1.438115 -2.129749 0.203529 8 1 0 0.823162 -1.266056 -1.271829 9 6 0 -1.426154 -0.030770 -0.311600 10 1 0 -1.829865 -0.003711 -1.308382 11 6 0 -1.190615 -1.197166 0.268473 12 1 0 -1.438140 -2.129733 -0.203531 13 1 0 -0.823178 -1.266048 1.271828 14 6 0 -0.841709 1.227562 0.214146 15 1 0 -1.283390 2.118025 -0.213073 16 1 0 -0.879287 1.286174 1.293815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075774 0.000000 3 C 1.483707 2.193304 0.000000 4 H 2.155785 2.449511 1.081907 0.000000 5 H 2.147268 3.055950 1.081911 1.768046 0.000000 6 C 1.323798 2.078328 2.450304 3.351266 2.704668 7 H 2.101777 2.427780 3.435348 4.250587 3.771310 8 H 2.096840 3.043748 2.708713 3.724068 2.552933 9 C 2.919596 3.636859 2.595408 3.497757 2.830935 10 H 3.636858 4.499010 3.138591 4.063133 3.000597 11 C 2.865272 3.410132 3.200404 4.136942 3.590575 12 H 3.588191 4.181581 4.058234 5.061991 4.269382 13 H 2.739964 2.938268 3.346350 4.124384 3.999344 14 C 2.595408 3.138591 1.737061 2.304138 2.288943 15 H 3.497757 4.063133 2.304138 2.601940 2.556801 16 H 2.830934 3.000598 2.288943 2.556801 3.128651 6 7 8 9 10 6 C 0.000000 7 H 1.074122 0.000000 8 H 1.070737 1.816814 0.000000 9 C 2.865270 3.588190 2.739962 0.000000 10 H 3.410131 4.181579 2.938265 1.075774 0.000000 11 C 2.441004 2.790010 2.536252 1.323798 2.078327 12 H 2.790010 2.904917 2.645881 2.101777 2.427779 13 H 2.536253 2.645881 3.029955 2.096840 3.043748 14 C 3.200402 4.058233 3.346349 1.483707 2.193304 15 H 4.136941 5.061989 4.124382 2.155785 2.449511 16 H 3.590574 4.269380 3.999342 2.147268 3.055950 11 12 13 14 15 11 C 0.000000 12 H 1.074122 0.000000 13 H 1.070737 1.816814 0.000000 14 C 2.450305 3.435348 2.708713 0.000000 15 H 3.351266 4.250587 3.724068 1.081907 0.000000 16 H 2.704668 3.771310 2.552933 1.081911 1.768046 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): 4.5629993 3.8164324 2.3800775 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 229.7023986690 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: "H:\Year 3 Computational\Transition States\Tutorial\chair_irc_250.chk" B after Tr= 0.000000 0.000046 0.000000 Rot= 1.000000 0.000000 -0.000191 0.000000 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.656063618 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= 5.50D-02 6.98D-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= 2.48D-03 1.70D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.62D-05 6.98D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.51D-07 6.29D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.67D-10 6.30D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.98D-12 2.84D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.83D-14 1.71D-08. InvSVY: IOpt=1 It= 1 EMax= 5.83D-16 Solved reduced A of dimension 296 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003113427 -0.000766191 0.001790320 2 1 0.000655217 0.000381984 -0.000255067 3 6 -0.031197667 0.000638531 0.006060126 4 1 -0.001618285 -0.000182634 0.000042680 5 1 -0.001191568 -0.000023737 0.000552648 6 6 0.024538256 -0.000013741 -0.004381058 7 1 0.003293686 0.000147976 -0.000773783 8 1 -0.000005241 -0.000182200 0.000552480 9 6 0.003113385 -0.000766204 -0.001790306 10 1 -0.000655222 0.000381992 0.000255071 11 6 -0.024538196 -0.000013412 0.004381043 12 1 -0.003293681 0.000148017 0.000773784 13 1 0.000005248 -0.000182195 -0.000552482 14 6 0.031197645 0.000638210 -0.006060130 15 1 0.001618279 -0.000182650 -0.000042678 16 1 0.001191570 -0.000023748 -0.000552648 ------------------------------------------------------------------- Cartesian Forces: Max 0.031197667 RMS 0.008321803 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007695 at pt 19 Maximum DWI gradient std dev = 0.004126900 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31811 NET REACTION COORDINATE UP TO THIS POINT = 2.52316 # OF POINTS ALONG THE PATH = 51 # 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 1.423641 -0.031144 0.313006 2 1 0 1.836561 0.000557 1.305894 3 6 0 0.817836 1.227693 -0.209522 4 1 0 1.268247 2.116564 0.213488 5 1 0 0.867771 1.285534 -1.289346 6 6 0 1.211123 -1.197097 -0.272000 7 1 0 1.472936 -2.128022 0.195717 8 1 0 0.824175 -1.268370 -1.267772 9 6 0 -1.423641 -0.031128 -0.313006 10 1 0 -1.836560 0.000579 -1.305894 11 6 0 -1.211137 -1.197084 0.272000 12 1 0 -1.472961 -2.128005 -0.195719 13 1 0 -0.824191 -1.268362 1.267771 14 6 0 -0.817821 1.227702 0.209524 15 1 0 -1.268222 2.116578 -0.213486 16 1 0 -0.867756 1.285542 1.289347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075794 0.000000 3 C 1.491545 2.200034 0.000000 4 H 2.155621 2.448227 1.082543 0.000000 5 H 2.147129 3.053684 1.082524 1.763378 0.000000 6 C 1.321682 2.077330 2.457272 3.349524 2.704873 7 H 2.100734 2.428079 3.442993 4.249556 3.771472 8 H 2.094982 3.042837 2.711137 3.721439 2.554367 9 C 2.915289 3.640159 2.572850 3.483681 2.817340 10 H 3.640159 4.507022 3.123084 4.052867 2.994125 11 C 2.881519 3.433911 3.198146 4.138965 3.594864 12 H 3.611916 4.211717 4.063084 5.069323 4.281039 13 H 2.737706 2.948085 3.333007 4.116738 3.990485 14 C 2.572850 3.123084 1.688482 2.267547 2.256363 15 H 3.483681 4.052868 2.267547 2.572155 2.531912 16 H 2.817340 2.994126 2.256363 2.531912 3.108330 6 7 8 9 10 6 C 0.000000 7 H 1.074210 0.000000 8 H 1.070687 1.817056 0.000000 9 C 2.881518 3.611914 2.737704 0.000000 10 H 3.433909 4.211715 2.948083 1.075794 0.000000 11 C 2.482595 2.841956 2.553130 1.321682 2.077330 12 H 2.841956 2.971790 2.676772 2.100734 2.428079 13 H 2.553131 2.676772 3.024250 2.094982 3.042837 14 C 3.198145 4.063083 3.333006 1.491545 2.200034 15 H 4.138964 5.069322 4.116736 2.155621 2.448227 16 H 3.594863 4.281038 3.990483 2.147129 3.053684 11 12 13 14 15 11 C 0.000000 12 H 1.074210 0.000000 13 H 1.070687 1.817056 0.000000 14 C 2.457272 3.442993 2.711137 0.000000 15 H 3.349524 4.249556 3.721439 1.082543 0.000000 16 H 2.704873 3.771472 2.554367 1.082524 1.763378 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): 4.5653922 3.8119732 2.3780193 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 229.8434681203 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: "H:\Year 3 Computational\Transition States\Tutorial\chair_irc_250.chk" B after Tr= 0.000000 0.000066 0.000000 Rot= 1.000000 0.000000 -0.000213 0.000000 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.661252208 A.U. after 11 cycles NFock= 11 Conv=0.19D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=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= 5.36D-02 6.33D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.32D-03 1.61D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.35D-05 7.21D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.36D-07 5.70D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.91D-10 5.80D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.61D-12 2.84D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.62D-14 1.39D-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 -0.002691286 -0.000036115 0.001540867 2 1 0.000628638 0.000467853 -0.000269047 3 6 -0.023774276 -0.000310254 0.004501343 4 1 -0.001353233 -0.000156331 0.000011108 5 1 -0.001075527 -0.000101844 0.000421495 6 6 0.023082159 0.000135481 -0.004009681 7 1 0.003487877 0.000284537 -0.000810285 8 1 0.000298701 -0.000283370 0.000451737 9 6 0.002691258 -0.000036125 -0.001540856 10 1 -0.000628641 0.000467860 0.000269051 11 6 -0.023082104 0.000135787 0.004009668 12 1 -0.003487871 0.000284580 0.000810286 13 1 -0.000298697 -0.000283362 -0.000451739 14 6 0.023774246 -0.000310497 -0.004501346 15 1 0.001353228 -0.000156344 -0.000011106 16 1 0.001075527 -0.000101855 -0.000421495 ------------------------------------------------------------------- Cartesian Forces: Max 0.023774276 RMS 0.006955922 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 52 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006607 at pt 28 Maximum DWI gradient std dev = 0.004766443 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31795 NET REACTION COORDINATE UP TO THIS POINT = 2.84111 # OF POINTS ALONG THE PATH = 52 # 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 1.421321 -0.030931 0.314397 2 1 0 1.844066 0.006400 1.302970 3 6 0 0.797340 1.227016 -0.205784 4 1 0 1.254239 2.115032 0.213298 5 1 0 0.856272 1.283798 -1.285649 6 6 0 1.233950 -1.196812 -0.275793 7 1 0 1.515661 -2.124709 0.186580 8 1 0 0.828950 -1.272130 -1.264068 9 6 0 -1.421321 -0.030915 -0.314397 10 1 0 -1.844065 0.006422 -1.302970 11 6 0 -1.233964 -1.196798 0.275792 12 1 0 -1.515686 -2.124692 -0.186582 13 1 0 -0.828965 -1.272122 1.264067 14 6 0 -0.797325 1.227024 0.205785 15 1 0 -1.254215 2.115047 -0.213296 16 1 0 -0.856257 1.283806 1.285651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075817 0.000000 3 C 1.497455 2.204966 0.000000 4 H 2.154831 2.445733 1.083033 0.000000 5 H 2.146612 3.050972 1.082962 1.759594 0.000000 6 C 1.320117 2.076644 2.463832 3.347825 2.704787 7 H 2.099796 2.428127 3.450217 4.247878 3.770965 8 H 2.093569 3.042167 2.714165 3.719724 2.556165 9 C 2.911357 3.644176 2.552772 3.470184 2.803432 10 H 3.644176 4.515886 3.109772 4.042869 2.987274 11 C 2.900220 3.460787 3.198903 4.142859 3.600075 12 H 3.641542 4.248323 4.072395 5.080123 4.295572 13 H 2.739748 2.963314 3.324307 4.112988 3.984194 14 C 2.552771 3.109772 1.646920 2.235516 2.227551 15 H 3.470184 4.042870 2.235516 2.544469 2.508998 16 H 2.803432 2.987274 2.227551 2.508998 3.089391 6 7 8 9 10 6 C 0.000000 7 H 1.074311 0.000000 8 H 1.070694 1.817373 0.000000 9 C 2.900219 3.641541 2.739746 0.000000 10 H 3.460786 4.248322 2.963311 1.075817 0.000000 11 C 2.528803 2.903346 2.575356 1.320117 2.076644 12 H 2.903346 3.054230 2.717564 2.099796 2.428127 13 H 2.575356 2.717565 3.023268 2.093569 3.042167 14 C 3.198902 4.072394 3.324306 1.497455 2.204966 15 H 4.142858 5.080122 4.112987 2.154831 2.445733 16 H 3.600074 4.295571 3.984193 2.146612 3.050972 11 12 13 14 15 11 C 0.000000 12 H 1.074311 0.000000 13 H 1.070694 1.817373 0.000000 14 C 2.463832 3.450217 2.714166 0.000000 15 H 3.347825 4.247877 3.719724 1.083033 0.000000 16 H 2.704787 3.770964 2.556165 1.082962 1.759594 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): 4.5701278 3.7954462 2.3722538 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 229.9007091435 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: "H:\Year 3 Computational\Transition States\Tutorial\chair_irc_250.chk" B after Tr= 0.000000 0.000087 0.000000 Rot= 1.000000 0.000000 -0.000228 0.000000 Ang= -0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.665596716 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= 5.24D-02 5.80D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.20D-03 1.53D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.13D-05 7.42D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.23D-07 4.97D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.21D-10 5.10D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.26D-12 2.70D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.43D-14 1.30D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-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 -0.001779488 0.000371740 0.001211368 2 1 0.000567639 0.000503000 -0.000257952 3 6 -0.015778311 -0.000996033 0.002673984 4 1 -0.000953958 -0.000133148 -0.000058661 5 1 -0.000829182 -0.000179459 0.000254963 6 6 0.021263733 0.000348935 -0.003466019 7 1 0.003441134 0.000436519 -0.000785350 8 1 0.000573683 -0.000351634 0.000345668 9 6 0.001779468 0.000371738 -0.001211359 10 1 -0.000567640 0.000503007 0.000257955 11 6 -0.021263683 0.000349214 0.003466009 12 1 -0.003441125 0.000436561 0.000785351 13 1 -0.000573681 -0.000351623 -0.000345670 14 6 0.015778276 -0.000996192 -0.002673986 15 1 0.000953955 -0.000133157 0.000058662 16 1 0.000829180 -0.000179467 -0.000254963 ------------------------------------------------------------------- Cartesian Forces: Max 0.021263733 RMS 0.005559257 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 53 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004713 at pt 33 Maximum DWI gradient std dev = 0.006060365 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31762 NET REACTION COORDINATE UP TO THIS POINT = 3.15874 # OF POINTS ALONG THE PATH = 53 # 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 1.419910 -0.030269 0.315675 2 1 0 1.852223 0.013627 1.299847 3 6 0 0.781856 1.225534 -0.203468 4 1 0 1.243311 2.113404 0.211803 5 1 0 0.846254 1.280581 -1.283387 6 6 0 1.259420 -1.196203 -0.279743 7 1 0 1.565710 -2.119371 0.176634 8 1 0 0.838556 -1.277343 -1.260972 9 6 0 -1.419910 -0.030252 -0.315675 10 1 0 -1.852222 0.013649 -1.299847 11 6 0 -1.259434 -1.196189 0.279742 12 1 0 -1.565735 -2.119353 -0.176636 13 1 0 -0.838572 -1.277335 1.260971 14 6 0 -0.781842 1.225542 0.203469 15 1 0 -1.243287 2.113419 -0.211801 16 1 0 -0.846239 1.280589 1.283388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075832 0.000000 3 C 1.501220 2.207795 0.000000 4 H 2.153442 2.442064 1.083376 0.000000 5 H 2.145789 3.047990 1.083238 1.756941 0.000000 6 C 1.318971 2.076105 2.469554 3.345950 2.704158 7 H 2.098794 2.427628 3.456485 4.245181 3.769476 8 H 2.092602 3.041697 2.717706 3.718879 2.558034 9 C 2.909155 3.649479 2.537196 3.459226 2.791102 10 H 3.649478 4.525629 3.099852 4.034400 2.981134 11 C 2.922251 3.490943 3.203920 4.149911 3.607172 12 H 3.677054 4.290926 4.086584 5.094886 4.313020 13 H 2.747635 2.984706 3.321855 4.114864 3.981875 14 C 2.537196 3.099852 1.615781 2.211247 2.205554 15 H 3.459226 4.034400 2.211247 2.522421 2.491605 16 H 2.791102 2.981134 2.205554 2.491605 3.074552 6 7 8 9 10 6 C 0.000000 7 H 1.074398 0.000000 8 H 1.070757 1.817821 0.000000 9 C 2.922250 3.677052 2.747634 0.000000 10 H 3.490941 4.290924 2.984704 1.075832 0.000000 11 C 2.580242 2.973943 2.604217 1.318971 2.076104 12 H 2.973943 3.151309 2.768642 2.098794 2.427628 13 H 2.604218 2.768643 3.028688 2.092602 3.041697 14 C 3.203919 4.086583 3.321854 1.501220 2.207795 15 H 4.149910 5.094885 4.114863 2.153442 2.442064 16 H 3.607170 4.313019 3.981874 2.145788 3.047990 11 12 13 14 15 11 C 0.000000 12 H 1.074398 0.000000 13 H 1.070757 1.817822 0.000000 14 C 2.469554 3.456485 2.717706 0.000000 15 H 3.345950 4.245181 3.718879 1.083376 0.000000 16 H 2.704157 3.769476 2.558034 1.083238 1.756941 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): 4.5773698 3.7628783 2.3613589 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 229.8115857010 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: "H:\Year 3 Computational\Transition States\Tutorial\chair_irc_250.chk" B after Tr= 0.000000 0.000102 0.000000 Rot= 1.000000 0.000000 -0.000225 0.000000 Ang= -0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.669149880 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 5.38D-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= 2.10D-03 1.46D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.96D-05 7.65D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.12D-07 4.38D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.60D-10 4.49D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.93D-12 2.53D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.27D-14 1.21D-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 -0.000451456 0.000501490 0.000845482 2 1 0.000487174 0.000483178 -0.000217099 3 6 -0.008912532 -0.001350588 0.001032346 4 1 -0.000543653 -0.000110086 -0.000145216 5 1 -0.000550619 -0.000242756 0.000098141 6 6 0.019208300 0.000527547 -0.002806161 7 1 0.003151930 0.000562788 -0.000700394 8 1 0.000796320 -0.000371685 0.000235684 9 6 0.000451441 0.000501502 -0.000845475 10 1 -0.000487174 0.000483185 0.000217101 11 6 -0.019208254 0.000527796 0.002806154 12 1 -0.003151920 0.000562826 0.000700395 13 1 -0.000796319 -0.000371672 -0.000235686 14 6 0.008912496 -0.001350674 -0.001032347 15 1 0.000543650 -0.000110091 0.000145217 16 1 0.000550615 -0.000242761 -0.000098141 ------------------------------------------------------------------- Cartesian Forces: Max 0.019208300 RMS 0.004441246 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 54 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002282 at pt 33 Maximum DWI gradient std dev = 0.007370005 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31730 NET REACTION COORDINATE UP TO THIS POINT = 3.47604 # OF POINTS ALONG THE PATH = 54 # 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 1.420297 -0.029327 0.316705 2 1 0 1.860606 0.021620 1.296993 3 6 0 0.771909 1.223417 -0.202790 4 1 0 1.236500 2.111790 0.208491 5 1 0 0.838595 1.275788 -1.282864 6 6 0 1.286882 -1.195250 -0.283568 7 1 0 1.619613 -2.112141 0.166967 8 1 0 0.853460 -1.283513 -1.258824 9 6 0 -1.420297 -0.029310 -0.316706 10 1 0 -1.860605 0.021642 -1.296993 11 6 0 -1.286896 -1.195236 0.283567 12 1 0 -1.619638 -2.112122 -0.166969 13 1 0 -0.853476 -1.283505 1.258823 14 6 0 -0.771894 1.223425 0.202791 15 1 0 -1.236476 2.111804 -0.208489 16 1 0 -0.838580 1.275796 1.282866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075840 0.000000 3 C 1.503213 2.208829 0.000000 4 H 2.151714 2.437859 1.083607 0.000000 5 H 2.144837 3.045178 1.083398 1.755383 0.000000 6 C 1.318145 2.075597 2.474201 3.343827 2.702884 7 H 2.097680 2.426514 3.461396 4.241473 3.766969 8 H 2.092028 3.041367 2.721499 3.718577 2.559457 9 C 2.910358 3.656630 2.527463 3.452349 2.781966 10 H 3.656629 4.536097 3.093812 4.028308 2.976367 11 C 2.947768 3.523428 3.213270 4.160479 3.616266 12 H 3.716609 4.336835 4.104461 5.112722 4.331982 13 H 2.762352 3.011818 3.326085 4.123012 3.984126 14 C 2.527462 3.093812 1.596190 2.196104 2.191709 15 H 3.452349 4.028308 2.196104 2.507884 2.481759 16 H 2.781966 2.976367 2.191709 2.481759 3.065271 6 7 8 9 10 6 C 0.000000 7 H 1.074420 0.000000 8 H 1.070873 1.818376 0.000000 9 C 2.947767 3.716608 2.762351 0.000000 10 H 3.523426 4.336833 3.011816 1.075840 0.000000 11 C 2.635522 3.049935 2.639676 1.318145 2.075597 12 H 3.049936 3.256418 2.827535 2.097680 2.426514 13 H 2.639676 2.827535 3.041739 2.092028 3.041367 14 C 3.213269 4.104460 3.326084 1.503213 2.208829 15 H 4.160479 5.112721 4.123010 2.151714 2.437859 16 H 3.616265 4.331981 3.984124 2.144837 3.045178 11 12 13 14 15 11 C 0.000000 12 H 1.074420 0.000000 13 H 1.070873 1.818376 0.000000 14 C 2.474201 3.461396 2.721499 0.000000 15 H 3.343826 4.241473 3.718577 1.083607 0.000000 16 H 2.702884 3.766969 2.559457 1.083398 1.755383 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): 4.5867404 3.7143164 2.3450861 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 229.5459834011 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: "H:\Year 3 Computational\Transition States\Tutorial\chair_irc_250.chk" B after Tr= 0.000000 0.000108 0.000000 Rot= 1.000000 0.000000 -0.000197 0.000000 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.672099070 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=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= 5.11D-02 5.06D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.03D-03 1.40D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.84D-05 7.87D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.04D-07 4.23D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.10D-10 4.03D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.63D-12 2.43D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.15D-14 1.11D-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 0.000924130 0.000492876 0.000509253 2 1 0.000409874 0.000428042 -0.000157118 3 6 -0.004518638 -0.001449331 -0.000047429 4 1 -0.000257296 -0.000086729 -0.000218135 5 1 -0.000344930 -0.000279518 -0.000006139 6 6 0.017097373 0.000629573 -0.002141307 7 1 0.002712203 0.000608652 -0.000569184 8 1 0.000935391 -0.000343693 0.000134241 9 6 -0.000924141 0.000492902 -0.000509248 10 1 -0.000409873 0.000428048 0.000157120 11 6 -0.017097333 0.000629792 0.002141301 12 1 -0.002712193 0.000608685 0.000569185 13 1 -0.000935391 -0.000343679 -0.000134243 14 6 0.004518604 -0.001449369 0.000047429 15 1 0.000257294 -0.000086730 0.000218135 16 1 0.000344925 -0.000279520 0.000006139 ------------------------------------------------------------------- Cartesian Forces: Max 0.017097373 RMS 0.003713344 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 55 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000421 at pt 23 Maximum DWI gradient std dev = 0.008079022 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31748 NET REACTION COORDINATE UP TO THIS POINT = 3.79352 # OF POINTS ALONG THE PATH = 55 # 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 1.422887 -0.028223 0.317414 2 1 0 1.868851 0.029778 1.294766 3 6 0 0.766035 1.220857 -0.203422 4 1 0 1.232837 2.110342 0.203380 5 1 0 0.832780 1.269686 -1.283765 6 6 0 1.315270 -1.194017 -0.286992 7 1 0 1.673216 -2.103740 0.158584 8 1 0 0.872976 -1.289872 -1.257724 9 6 0 -1.422887 -0.028206 -0.317414 10 1 0 -1.868850 0.029800 -1.294766 11 6 0 -1.315284 -1.194003 0.286990 12 1 0 -1.673241 -2.103721 -0.158586 13 1 0 -0.872991 -1.289863 1.257723 14 6 0 -0.766021 1.220865 0.203424 15 1 0 -1.232813 2.110356 -0.203378 16 1 0 -0.832765 1.269694 1.283766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075855 0.000000 3 C 1.504302 2.208945 0.000000 4 H 2.150019 2.434006 1.083779 0.000000 5 H 2.143961 3.042965 1.083503 1.754523 0.000000 6 C 1.317560 2.075110 2.477955 3.341564 2.701146 7 H 2.096584 2.425094 3.465107 4.237267 3.763868 8 H 2.091703 3.041126 2.725205 3.718303 2.560006 9 C 2.915722 3.665791 2.522802 3.449274 2.776039 10 H 3.665791 4.547096 3.090674 4.024123 2.972582 11 C 2.976164 3.556961 3.225514 4.173561 3.626461 12 H 3.757695 4.382974 4.123699 5.131728 4.350407 13 H 2.783338 3.043111 3.335426 4.136127 3.990001 14 C 2.522802 3.090674 1.585156 2.187831 2.184097 15 H 3.449273 4.024123 2.187831 2.498977 2.478031 16 H 2.776039 2.972582 2.184097 2.478031 3.060435 6 7 8 9 10 6 C 0.000000 7 H 1.074364 0.000000 8 H 1.071043 1.818981 0.000000 9 C 2.976163 3.757694 2.783337 0.000000 10 H 3.556959 4.382973 3.043109 1.075855 0.000000 11 C 2.692448 3.126539 2.680264 1.317560 2.075110 12 H 3.126539 3.361453 2.890272 2.096584 2.425094 13 H 2.680265 2.890272 3.062005 2.091703 3.041126 14 C 3.225513 4.123698 3.335425 1.504302 2.208945 15 H 4.173560 5.131728 4.136126 2.150019 2.434006 16 H 3.626460 4.350406 3.990000 2.143961 3.042965 11 12 13 14 15 11 C 0.000000 12 H 1.074364 0.000000 13 H 1.071043 1.818981 0.000000 14 C 2.477955 3.465107 2.725205 0.000000 15 H 3.341564 4.237267 3.718303 1.083779 0.000000 16 H 2.701146 3.763868 2.560005 1.083503 1.754523 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): 4.5977351 3.6546279 2.3248214 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 229.1393196559 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: "H:\Year 3 Computational\Transition States\Tutorial\chair_irc_250.chk" B after Tr= 0.000000 0.000108 0.000000 Rot= 1.000000 0.000000 -0.000154 0.000000 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.674622491 A.U. after 10 cycles NFock= 10 Conv=0.89D-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 4.82D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.97D-03 1.35D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.75D-05 8.04D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.81D-08 4.06D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.70D-10 3.94D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.36D-12 2.35D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.05D-14 1.02D-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 0.001948166 0.000479777 0.000252279 2 1 0.000346894 0.000369792 -0.000101482 3 6 -0.002333966 -0.001456659 -0.000600669 4 1 -0.000121527 -0.000066186 -0.000263140 5 1 -0.000239732 -0.000292509 -0.000056974 6 6 0.015084733 0.000684164 -0.001570623 7 1 0.002259623 0.000571940 -0.000424173 8 1 0.000986149 -0.000290446 0.000060031 9 6 -0.001948175 0.000479813 -0.000252275 10 1 -0.000346893 0.000369796 0.000101483 11 6 -0.015084698 0.000684355 0.001570619 12 1 -0.002259613 0.000571966 0.000424174 13 1 -0.000986149 -0.000290432 -0.000060032 14 6 0.002333934 -0.001456675 0.000600669 15 1 0.000121526 -0.000066186 0.000263139 16 1 0.000239727 -0.000292510 0.000056973 ------------------------------------------------------------------- Cartesian Forces: Max 0.015084733 RMS 0.003225409 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 56 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000360 at pt 71 Maximum DWI gradient std dev = 0.008089896 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31790 NET REACTION COORDINATE UP TO THIS POINT = 4.11143 # OF POINTS ALONG THE PATH = 56 # 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 1.427446 -0.026958 0.317818 2 1 0 1.876837 0.037960 1.293198 3 6 0 0.762354 1.217904 -0.204941 4 1 0 1.230646 2.109120 0.196724 5 1 0 0.827694 1.262540 -1.285635 6 6 0 1.343941 -1.192554 -0.289896 7 1 0 1.724477 -2.094823 0.151883 8 1 0 0.895958 -1.295931 -1.257479 9 6 0 -1.427446 -0.026941 -0.317818 10 1 0 -1.876836 0.037982 -1.293198 11 6 0 -1.343955 -1.192539 0.289895 12 1 0 -1.724502 -2.094803 -0.151885 13 1 0 -0.895974 -1.295922 1.257478 14 6 0 -0.762340 1.217912 0.204942 15 1 0 -1.230621 2.109134 -0.196722 16 1 0 -0.827680 1.262548 1.285636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075887 0.000000 3 C 1.505093 2.208792 0.000000 4 H 2.148540 2.430952 1.083928 0.000000 5 H 2.143261 3.041492 1.083587 1.753983 0.000000 6 C 1.317158 2.074688 2.481082 3.339265 2.699165 7 H 2.095669 2.423753 3.468020 4.233087 3.760660 8 H 2.091491 3.040945 2.728562 3.717674 2.559536 9 C 2.924798 3.676666 2.521429 3.448618 2.772199 10 H 3.676666 4.558455 3.088987 4.020687 2.968852 11 C 3.006664 3.590856 3.239079 4.187864 3.636725 12 H 3.798866 4.427933 4.142619 5.150476 4.367018 13 H 2.809183 3.077174 3.347841 4.152351 3.998022 14 C 2.521429 3.088987 1.578827 2.183188 2.179913 15 H 3.448618 4.020687 2.183188 2.492516 2.477724 16 H 2.772199 2.968853 2.179913 2.477724 3.058054 6 7 8 9 10 6 C 0.000000 7 H 1.074275 0.000000 8 H 1.071258 1.819609 0.000000 9 C 3.006663 3.798865 2.809182 0.000000 10 H 3.590855 4.427931 3.077172 1.075887 0.000000 11 C 2.749717 3.201319 2.724384 1.317158 2.074688 12 H 3.201319 3.462330 2.954208 2.095669 2.423753 13 H 2.724384 2.954208 3.088046 2.091491 3.040945 14 C 3.239079 4.142618 3.347840 1.505093 2.208792 15 H 4.187863 5.150475 4.152351 2.148540 2.430952 16 H 3.636724 4.367017 3.998021 2.143260 3.041493 11 12 13 14 15 11 C 0.000000 12 H 1.074275 0.000000 13 H 1.071258 1.819609 0.000000 14 C 2.481082 3.468020 2.728562 0.000000 15 H 3.339265 4.233087 3.717674 1.083928 0.000000 16 H 2.699165 3.760660 2.559536 1.083587 1.753983 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): 4.6102829 3.5891176 2.3022917 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 228.6511294618 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: "H:\Year 3 Computational\Transition States\Tutorial\chair_irc_250.chk" B after Tr= 0.000000 0.000109 0.000000 Rot= 1.000000 0.000000 -0.000114 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724227. 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) = -231.676821088 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=4700590. 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 4.61D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.93D-03 1.30D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.67D-05 8.15D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.30D-08 3.89D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.37D-10 3.84D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.12D-12 2.28D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.80D-15 9.88D-09. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002503503 0.000491515 0.000078250 2 1 0.000294200 0.000324036 -0.000063151 3 6 -0.001369834 -0.001457151 -0.000864204 4 1 -0.000075393 -0.000051875 -0.000286985 5 1 -0.000198760 -0.000293733 -0.000078455 6 6 0.013239651 0.000720535 -0.001115791 7 1 0.001869822 0.000502539 -0.000297024 8 1 0.000973054 -0.000235986 0.000017155 9 6 -0.002503508 0.000491555 -0.000078247 10 1 -0.000294199 0.000324040 0.000063152 11 6 -0.013239620 0.000720702 0.001115788 12 1 -0.001869814 0.000502561 0.000297024 13 1 -0.000973054 -0.000235973 -0.000017156 14 6 0.001369804 -0.001457157 0.000864204 15 1 0.000075392 -0.000051875 0.000286984 16 1 0.000198755 -0.000293734 0.000078455 ------------------------------------------------------------------- Cartesian Forces: Max 0.013239651 RMS 0.002839983 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 57 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000531 at pt 69 Maximum DWI gradient std dev = 0.007542504 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31813 NET REACTION COORDINATE UP TO THIS POINT = 4.42956 # OF POINTS ALONG THE PATH = 57 # 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 1.433464 -0.025494 0.317967 2 1 0 1.884490 0.046277 1.292162 3 6 0 0.759685 1.214532 -0.207121 4 1 0 1.228866 2.108079 0.188661 5 1 0 0.822519 1.254424 -1.288222 6 6 0 1.372608 -1.190871 -0.292264 7 1 0 1.773070 -2.085679 0.146857 8 1 0 0.921430 -1.301561 -1.257817 9 6 0 -1.433464 -0.025478 -0.317967 10 1 0 -1.884489 0.046300 -1.292162 11 6 0 -1.372622 -1.190855 0.292263 12 1 0 -1.773094 -2.085658 -0.146859 13 1 0 -0.921445 -1.301551 1.257816 14 6 0 -0.759671 1.214540 0.207123 15 1 0 -1.228842 2.108093 -0.188659 16 1 0 -0.822504 1.254431 1.288223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075933 0.000000 3 C 1.505776 2.208587 0.000000 4 H 2.147258 2.428700 1.084067 0.000000 5 H 2.142729 3.040688 1.083660 1.753577 0.000000 6 C 1.316885 2.074359 2.483724 3.336918 2.697035 7 H 2.094987 2.422679 3.470395 4.229126 3.757563 8 H 2.091320 3.040813 2.731455 3.716512 2.558078 9 C 2.936612 3.688697 2.521867 3.449165 2.769296 10 H 3.688697 4.569895 3.087675 4.017058 2.964367 11 C 3.038560 3.624786 3.253000 4.202552 3.646363 12 H 3.839577 4.471449 4.160512 5.168343 4.381331 13 H 2.838527 3.113053 3.361981 4.170433 4.007085 14 C 2.521867 3.087675 1.574815 2.180145 2.177377 15 H 3.449165 4.017058 2.180145 2.486504 2.479087 16 H 2.769296 2.964367 2.177377 2.479087 3.056824 6 7 8 9 10 6 C 0.000000 7 H 1.074187 0.000000 8 H 1.071498 1.820231 0.000000 9 C 3.038559 3.839576 2.838526 0.000000 10 H 3.624785 4.471448 3.113051 1.075933 0.000000 11 C 2.806770 3.273718 2.770862 1.316885 2.074359 12 H 3.273718 3.558307 3.018194 2.094987 2.422679 13 H 2.770862 3.018195 3.118429 2.091320 3.040813 14 C 3.252999 4.160511 3.361980 1.505776 2.208587 15 H 4.202551 5.168343 4.170432 2.147258 2.428700 16 H 3.646362 4.381331 4.007084 2.142729 3.040688 11 12 13 14 15 11 C 0.000000 12 H 1.074187 0.000000 13 H 1.071498 1.820231 0.000000 14 C 2.483724 3.470395 2.731455 0.000000 15 H 3.336918 4.229126 3.716512 1.084067 0.000000 16 H 2.697034 3.757563 2.558078 1.083660 1.753577 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): 4.6245695 3.5213471 2.2787656 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 228.1278358269 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: "H:\Year 3 Computational\Transition States\Tutorial\chair_irc_250.chk" B after Tr= 0.000000 0.000109 0.000000 Rot= 1.000000 0.000000 -0.000084 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724141. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.678748693 A.U. after 10 cycles NFock= 10 Conv=0.75D-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= 5.02D-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= 1.89D-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= 8.86D-08 3.72D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.09D-10 3.73D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.92D-12 2.20D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.20D-15 1.03D-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 0.002679648 0.000508015 -0.000033345 2 1 0.000245537 0.000289592 -0.000040002 3 6 -0.000940164 -0.001449609 -0.001005465 4 1 -0.000063097 -0.000044195 -0.000300645 5 1 -0.000185944 -0.000291485 -0.000087492 6 6 0.011583627 0.000742705 -0.000761314 7 1 0.001554811 0.000435720 -0.000198336 8 1 0.000924357 -0.000190852 -0.000003324 9 6 -0.002679651 0.000508056 0.000033347 10 1 -0.000245535 0.000289596 0.000040003 11 6 -0.011583600 0.000742849 0.000761311 12 1 -0.001554803 0.000435738 0.000198336 13 1 -0.000924357 -0.000190839 0.000003323 14 6 0.000940136 -0.001449611 0.001005465 15 1 0.000063096 -0.000044195 0.000300645 16 1 0.000185939 -0.000291486 0.000087491 ------------------------------------------------------------------- Cartesian Forces: Max 0.011583627 RMS 0.002505445 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 58 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000554 at pt 69 Maximum DWI gradient std dev = 0.006936614 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31822 NET REACTION COORDINATE UP TO THIS POINT = 4.74777 # OF POINTS ALONG THE PATH = 58 # 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 1.440428 -0.023816 0.317908 2 1 0 1.891655 0.054845 1.291537 3 6 0 0.757452 1.210736 -0.209900 4 1 0 1.227102 2.107144 0.179169 5 1 0 0.816805 1.245289 -1.291449 6 6 0 1.401147 -1.188968 -0.294116 7 1 0 1.819300 -2.076357 0.143379 8 1 0 0.948745 -1.306814 -1.258526 9 6 0 -1.440428 -0.023800 -0.317908 10 1 0 -1.891654 0.054868 -1.291537 11 6 0 -1.401161 -1.188953 0.294115 12 1 0 -1.819324 -2.076336 -0.143381 13 1 0 -0.948761 -1.306804 1.258525 14 6 0 -0.757438 1.210744 0.209901 15 1 0 -1.227077 2.107158 -0.179167 16 1 0 -0.816791 1.245297 1.291450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075987 0.000000 3 C 1.506372 2.208351 0.000000 4 H 2.146100 2.427122 1.084201 0.000000 5 H 2.142327 3.040440 1.083728 1.753241 0.000000 6 C 1.316699 2.074118 2.485964 3.334463 2.694761 7 H 2.094499 2.421884 3.472363 4.225358 3.754605 8 H 2.091166 3.040725 2.733910 3.714775 2.555723 9 C 2.950185 3.701253 2.523177 3.450177 2.766491 10 H 3.701253 4.581015 3.086055 4.012661 2.958523 11 C 3.071276 3.658486 3.266825 4.217253 3.654986 12 H 3.879640 4.513567 4.177205 5.185195 4.393225 13 H 2.870373 3.150102 3.377194 4.189800 4.016562 14 C 2.523177 3.086055 1.571981 2.177814 2.175658 15 H 3.450176 4.012661 2.177814 2.480201 2.481420 16 H 2.766491 2.958523 2.175658 2.481420 3.056142 6 7 8 9 10 6 C 0.000000 7 H 1.074110 0.000000 8 H 1.071746 1.820824 0.000000 9 C 3.071275 3.879639 2.870372 0.000000 10 H 3.658485 4.513566 3.150101 1.075987 0.000000 11 C 2.863380 3.343886 2.818979 1.316699 2.074118 12 H 3.343886 3.649906 3.081869 2.094499 2.421884 13 H 2.818980 3.081870 3.152154 2.091166 3.040725 14 C 3.266825 4.177204 3.377194 1.506372 2.208351 15 H 4.217253 5.185194 4.189799 2.146100 2.427122 16 H 3.654985 4.393225 4.016561 2.142327 3.040440 11 12 13 14 15 11 C 0.000000 12 H 1.074110 0.000000 13 H 1.071746 1.820824 0.000000 14 C 2.485964 3.472363 2.733910 0.000000 15 H 3.334463 4.225358 3.714775 1.084201 0.000000 16 H 2.694761 3.754605 2.555723 1.083728 1.753241 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): 4.6406974 3.4533826 2.2550184 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 227.5972956023 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: "H:\Year 3 Computational\Transition States\Tutorial\chair_irc_250.chk" B after Tr= 0.000000 0.000105 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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724111. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.680441728 A.U. after 10 cycles NFock= 10 Conv=0.69D-08 -V/T= 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700430. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.00D-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 1.21D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.56D-05 8.21D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.47D-08 3.64D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.85D-10 3.61D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.73D-12 2.14D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.71D-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 0.002611585 0.000512581 -0.000105558 2 1 0.000197730 0.000261393 -0.000026055 3 6 -0.000729960 -0.001418061 -0.001095859 4 1 -0.000059234 -0.000041340 -0.000309887 5 1 -0.000183124 -0.000288025 -0.000090638 6 6 0.010116510 0.000748502 -0.000488018 7 1 0.001301857 0.000380788 -0.000124649 8 1 0.000860429 -0.000155932 -0.000011261 9 6 -0.002611586 0.000512619 0.000105561 10 1 -0.000197728 0.000261395 0.000026056 11 6 -0.010116486 0.000748627 0.000488016 12 1 -0.001301851 0.000380802 0.000124649 13 1 -0.000860429 -0.000155920 0.000011261 14 6 0.000729935 -0.001418062 0.001095859 15 1 0.000059233 -0.000041341 0.000309887 16 1 0.000183120 -0.000288026 0.000090638 ------------------------------------------------------------------- Cartesian Forces: Max 0.010116510 RMS 0.002207328 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000530 at pt 68 Maximum DWI gradient std dev = 0.006569933 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31825 NET REACTION COORDINATE UP TO THIS POINT = 5.06602 # OF POINTS ALONG THE PATH = 59 # 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 1.447922 -0.021930 0.317668 2 1 0 1.898099 0.063710 1.291258 3 6 0 0.755382 1.206544 -0.213284 4 1 0 1.225277 2.106255 0.168152 5 1 0 0.810316 1.235068 -1.295307 6 6 0 1.429505 -1.186856 -0.295488 7 1 0 1.863535 -2.066835 0.141343 8 1 0 0.977546 -1.311787 -1.259487 9 6 0 -1.447922 -0.021913 -0.317668 10 1 0 -1.898098 0.063733 -1.291258 11 6 0 -1.429519 -1.186840 0.295487 12 1 0 -1.863559 -2.066814 -0.141345 13 1 0 -0.977562 -1.311777 1.259486 14 6 0 -0.755368 1.206552 0.213285 15 1 0 -1.225252 2.106269 -0.168150 16 1 0 -0.810301 1.235076 1.295308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076044 0.000000 3 C 1.506874 2.208057 0.000000 4 H 2.145017 2.426117 1.084331 0.000000 5 H 2.142025 3.040669 1.083792 1.752960 0.000000 6 C 1.316568 2.073947 2.487883 3.331853 2.692350 7 H 2.094149 2.421306 3.474014 4.221702 3.751772 8 H 2.091029 3.040676 2.736035 3.712483 2.552591 9 C 2.964719 3.713735 2.524787 3.451247 2.763225 10 H 3.713735 4.591351 3.083667 4.007149 2.950855 11 C 3.104380 3.691677 3.280385 4.231858 3.662393 12 H 3.918947 4.554290 4.192719 5.201076 4.402687 13 H 2.904083 3.187852 3.393241 4.210279 4.026151 14 C 2.524787 3.083667 1.569817 2.175880 2.174403 15 H 3.451247 4.007149 2.175880 2.473498 2.484555 16 H 2.763225 2.950855 2.174403 2.484555 3.055762 6 7 8 9 10 6 C 0.000000 7 H 1.074042 0.000000 8 H 1.071993 1.821373 0.000000 9 C 3.104379 3.918946 2.904082 0.000000 10 H 3.691676 4.554289 3.187851 1.076044 0.000000 11 C 2.919465 3.412090 2.868365 1.316568 2.073947 12 H 3.412090 3.737799 3.145184 2.094149 2.421306 13 H 2.868366 3.145184 3.188678 2.091029 3.040676 14 C 3.280384 4.192719 3.393240 1.506874 2.208057 15 H 4.231858 5.201076 4.210278 2.145017 2.426117 16 H 3.662392 4.402687 4.026150 2.142025 3.040669 11 12 13 14 15 11 C 0.000000 12 H 1.074042 0.000000 13 H 1.071993 1.821373 0.000000 14 C 2.487883 3.474014 2.736035 0.000000 15 H 3.331853 4.221702 3.712483 1.084331 0.000000 16 H 2.692350 3.751772 2.552591 1.083792 1.752960 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): 4.6586065 3.3863976 2.2314972 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 227.0745106646 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: "H:\Year 3 Computational\Transition States\Tutorial\chair_irc_250.chk" B after Tr= 0.000000 0.000094 0.000000 Rot= 1.000000 0.000000 -0.000046 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724083. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.681929406 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= 1.82D-03 1.17D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.51D-05 8.18D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.12D-08 3.67D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.63D-10 3.48D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.56D-12 2.07D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.29D-15 1.06D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002408561 0.000500507 -0.000155468 2 1 0.000150521 0.000235927 -0.000017242 3 6 -0.000614448 -0.001359373 -0.001157061 4 1 -0.000056481 -0.000041599 -0.000315828 5 1 -0.000182852 -0.000282847 -0.000089597 6 6 0.008826262 0.000739800 -0.000280120 7 1 0.001095652 0.000336245 -0.000069492 8 1 0.000792993 -0.000128741 -0.000013002 9 6 -0.002408561 0.000500542 0.000155470 10 1 -0.000150519 0.000235929 0.000017243 11 6 -0.008826242 0.000739908 0.000280119 12 1 -0.001095646 0.000336257 0.000069492 13 1 -0.000792993 -0.000128731 0.000013002 14 6 0.000614425 -0.001359375 0.001157061 15 1 0.000056481 -0.000041599 0.000315828 16 1 0.000182848 -0.000282849 0.000089597 ------------------------------------------------------------------- Cartesian Forces: Max 0.008826262 RMS 0.001941191 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 60 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000487 at pt 68 Maximum DWI gradient std dev = 0.006506850 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31826 NET REACTION COORDINATE UP TO THIS POINT = 5.38429 # OF POINTS ALONG THE PATH = 60 # 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 1.455631 -0.019856 0.317259 2 1 0 1.903559 0.072857 1.291305 3 6 0 0.753334 1.202000 -0.217292 4 1 0 1.223415 2.105369 0.155528 5 1 0 0.802922 1.223722 -1.299793 6 6 0 1.457660 -1.184545 -0.296416 7 1 0 1.906041 -2.057091 0.140679 8 1 0 1.007660 -1.316557 -1.260655 9 6 0 -1.455631 -0.019839 -0.317259 10 1 0 -1.903558 0.072880 -1.291305 11 6 0 -1.457674 -1.184528 0.296415 12 1 0 -1.906065 -2.057069 -0.140681 13 1 0 -1.007676 -1.316547 1.260654 14 6 0 -0.753320 1.202008 0.217293 15 1 0 -1.223391 2.105383 -0.155526 16 1 0 -0.802908 1.223730 1.299794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076104 0.000000 3 C 1.507282 2.207679 0.000000 4 H 2.143983 2.425632 1.084457 0.000000 5 H 2.141816 3.041329 1.083853 1.752733 0.000000 6 C 1.316473 2.073823 2.489564 3.329062 2.689832 7 H 2.093890 2.420873 3.475420 4.218088 3.749076 8 H 2.090915 3.040659 2.737958 3.709677 2.548818 9 C 2.979608 3.725618 2.526344 3.452148 2.759145 10 H 3.725618 4.600436 3.080177 4.000287 2.941011 11 C 3.137553 3.724071 3.293625 4.246352 3.668493 12 H 3.957391 4.593517 4.207113 5.216059 4.409733 13 H 2.939265 3.225937 3.410067 4.231852 4.035730 14 C 2.526344 3.080177 1.568080 2.174249 2.173456 15 H 3.452148 4.000287 2.174249 2.466498 2.488496 16 H 2.759145 2.941011 2.173456 2.488496 3.055575 6 7 8 9 10 6 C 0.000000 7 H 1.073981 0.000000 8 H 1.072233 1.821871 0.000000 9 C 3.137553 3.957391 2.939265 0.000000 10 H 3.724071 4.593516 3.225936 1.076104 0.000000 11 C 2.974999 3.478533 2.918864 1.316473 2.073823 12 H 3.478533 3.822474 3.208191 2.093890 2.420873 13 H 2.918865 3.208192 3.227782 2.090915 3.040659 14 C 3.293625 4.207113 3.410067 1.507282 2.207679 15 H 4.246352 5.216058 4.231852 2.143983 2.425632 16 H 3.668493 4.409732 4.035730 2.141816 3.041329 11 12 13 14 15 11 C 0.000000 12 H 1.073981 0.000000 13 H 1.072233 1.821871 0.000000 14 C 2.489564 3.475420 2.737958 0.000000 15 H 3.329062 4.218088 3.709677 1.084457 0.000000 16 H 2.689832 3.749075 2.548817 1.083853 1.752733 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): 4.6781487 3.3210730 2.2084631 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 226.5674518663 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: "H:\Year 3 Computational\Transition States\Tutorial\chair_irc_250.chk" B after Tr= 0.000000 0.000077 0.000000 Rot= 1.000000 0.000000 -0.000032 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724023. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.683236753 A.U. after 10 cycles NFock= 10 Conv=0.59D-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= 4.96D-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 1.13D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.47D-05 8.12D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.79D-08 3.68D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.44D-10 3.35D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.41D-12 2.01D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.92D-15 1.05D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002143613 0.000473329 -0.000192519 2 1 0.000105380 0.000211484 -0.000011757 3 6 -0.000543307 -0.001279688 -0.001192436 4 1 -0.000053884 -0.000043978 -0.000317725 5 1 -0.000181883 -0.000275105 -0.000084613 6 6 0.007695312 0.000721373 -0.000125570 7 1 0.000924816 0.000299067 -0.000028043 8 1 0.000727493 -0.000106553 -0.000011659 9 6 -0.002143612 0.000473359 0.000192521 10 1 -0.000105378 0.000211486 0.000011758 11 6 -0.007695295 0.000721466 0.000125570 12 1 -0.000924811 0.000299078 0.000028043 13 1 -0.000727493 -0.000106544 0.000011659 14 6 0.000543287 -0.001279690 0.001192435 15 1 0.000053883 -0.000043978 0.000317725 16 1 0.000181879 -0.000275107 0.000084613 ------------------------------------------------------------------- Cartesian Forces: Max 0.007695312 RMS 0.001704512 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000437 at pt 68 Maximum DWI gradient std dev = 0.006763873 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31827 NET REACTION COORDINATE UP TO THIS POINT = 5.70256 # OF POINTS ALONG THE PATH = 61 # 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 1.463328 -0.017624 0.316680 2 1 0 1.907804 0.082224 1.291671 3 6 0 0.751231 1.197150 -0.221927 4 1 0 1.221546 2.104447 0.141287 5 1 0 0.794574 1.211267 -1.304880 6 6 0 1.485596 -1.182043 -0.296948 7 1 0 1.946989 -2.047116 0.141322 8 1 0 1.039003 -1.321156 -1.262026 9 6 0 -1.463328 -0.017607 -0.316680 10 1 0 -1.907802 0.082247 -1.291671 11 6 0 -1.485610 -1.182026 0.296947 12 1 0 -1.947013 -2.047093 -0.141324 13 1 0 -1.039018 -1.321145 1.262025 14 6 0 -0.751217 1.197158 0.221928 15 1 0 -1.221521 2.104461 -0.141285 16 1 0 -0.794560 1.211274 1.304881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076167 0.000000 3 C 1.507599 2.207193 0.000000 4 H 2.142990 2.425638 1.084578 0.000000 5 H 2.141696 3.042383 1.083912 1.752563 0.000000 6 C 1.316399 2.073725 2.491080 3.326077 2.687261 7 H 2.093685 2.420522 3.476643 4.214469 3.746548 8 H 2.090828 3.040667 2.739796 3.706395 2.544552 9 C 2.994405 3.736481 2.527625 3.452737 2.754050 10 H 3.736481 4.607874 3.075357 3.991927 2.928771 11 C 3.170562 3.755404 3.306534 4.260731 3.673274 12 H 3.994865 4.631099 4.220442 5.230194 4.414416 13 H 2.975666 3.264059 3.427670 4.254514 4.045266 14 C 2.527625 3.075357 1.566640 2.172895 2.172744 15 H 3.452737 3.991927 2.172895 2.459354 2.493269 16 H 2.754050 2.928771 2.172744 2.493269 3.055520 6 7 8 9 10 6 C 0.000000 7 H 1.073925 0.000000 8 H 1.072462 1.822319 0.000000 9 C 3.170561 3.994864 2.975665 0.000000 10 H 3.755404 4.631099 3.264058 1.076167 0.000000 11 C 3.029980 3.543352 2.970425 1.316399 2.073725 12 H 3.543352 3.904247 3.270971 2.093685 2.420522 13 H 2.970425 3.270971 3.269405 2.090828 3.040667 14 C 3.306534 4.220442 3.427669 1.507599 2.207193 15 H 4.260731 5.230193 4.254513 2.142990 2.425638 16 H 3.673273 4.414416 4.045265 2.141696 3.042383 11 12 13 14 15 11 C 0.000000 12 H 1.073925 0.000000 13 H 1.072462 1.822319 0.000000 14 C 2.491080 3.476643 2.739796 0.000000 15 H 3.326077 4.214468 3.706395 1.084578 0.000000 16 H 2.687261 3.746548 2.544552 1.083912 1.752563 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): 4.6991679 3.2577986 2.1860722 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 226.0804437656 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: "H:\Year 3 Computational\Transition States\Tutorial\chair_irc_250.chk" B after Tr= 0.000000 0.000056 0.000000 Rot= 1.000000 0.000000 -0.000018 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724023. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.684385608 A.U. after 10 cycles NFock= 10 Conv=0.52D-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= 4.94D-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= 1.75D-03 1.09D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.42D-05 8.03D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.49D-08 3.69D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.26D-10 3.23D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.27D-12 1.95D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.60D-15 1.03D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001862079 0.000433986 -0.000220367 2 1 0.000064386 0.000187403 -0.000009024 3 6 -0.000493612 -0.001187065 -0.001200138 4 1 -0.000051844 -0.000047874 -0.000314557 5 1 -0.000178545 -0.000264301 -0.000075799 6 6 0.006704915 0.000697913 -0.000015294 7 1 0.000781817 0.000267218 0.000002402 8 1 0.000665657 -0.000087339 -0.000008453 9 6 -0.001862078 0.000434012 0.000220368 10 1 -0.000064384 0.000187404 0.000009025 11 6 -0.006704900 0.000697993 0.000015293 12 1 -0.000781814 0.000267227 -0.000002402 13 1 -0.000665657 -0.000087331 0.000008453 14 6 0.000493595 -0.001187068 0.001200137 15 1 0.000051844 -0.000047874 0.000314557 16 1 0.000178542 -0.000264302 0.000075798 ------------------------------------------------------------------- Cartesian Forces: Max 0.006704915 RMS 0.001494779 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000386 at pt 68 Maximum DWI gradient std dev = 0.007383337 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31827 NET REACTION COORDINATE UP TO THIS POINT = 6.02082 # OF POINTS ALONG THE PATH = 62 # 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 1.470856 -0.015268 0.315930 2 1 0 1.910681 0.091718 1.292345 3 6 0 0.749030 1.192036 -0.227156 4 1 0 1.219679 2.103450 0.125509 5 1 0 0.785299 1.197767 -1.310500 6 6 0 1.513309 -1.179351 -0.297138 7 1 0 1.986514 -2.036908 0.143180 8 1 0 1.071511 -1.325569 -1.263613 9 6 0 -1.470856 -0.015251 -0.315930 10 1 0 -1.910680 0.091741 -1.292345 11 6 0 -1.513323 -1.179334 0.297137 12 1 0 -1.986538 -2.036885 -0.143182 13 1 0 -1.071527 -1.325558 1.263612 14 6 0 -0.749016 1.192044 0.227157 15 1 0 -1.219654 2.103465 -0.125507 16 1 0 -0.785285 1.197775 1.310501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076233 0.000000 3 C 1.507832 2.206584 0.000000 4 H 2.142036 2.426120 1.084693 0.000000 5 H 2.141662 3.043786 1.083967 1.752447 0.000000 6 C 1.316337 2.073638 2.492488 3.322896 2.684696 7 H 2.093508 2.420203 3.477728 4.210810 3.744226 8 H 2.090771 3.040696 2.741637 3.702674 2.539949 9 C 3.008807 3.746036 2.528500 3.452932 2.747875 10 H 3.746036 4.613396 3.069093 3.982013 2.914091 11 C 3.203237 3.785475 3.319114 4.274977 3.676788 12 H 4.031289 4.666905 4.232766 5.243510 4.416864 13 H 3.013084 3.301979 3.446026 4.278201 4.054754 14 C 2.528500 3.069093 1.565420 2.171809 2.172221 15 H 3.452932 3.982013 2.171809 2.452214 2.498866 16 H 2.747875 2.914091 2.172221 2.498866 3.055549 6 7 8 9 10 6 C 0.000000 7 H 1.073875 0.000000 8 H 1.072679 1.822718 0.000000 9 C 3.203237 4.031289 3.013083 0.000000 10 H 3.785474 4.666905 3.301978 1.076233 0.000000 11 C 3.084423 3.606660 3.023027 1.316337 2.073638 12 H 3.606660 3.983358 3.333617 2.093508 2.420203 13 H 3.023027 3.333617 3.313530 2.090771 3.040696 14 C 3.319113 4.232766 3.446025 1.507832 2.206584 15 H 4.274977 5.243510 4.278200 2.142036 2.426120 16 H 3.676787 4.416864 4.054753 2.141662 3.043786 11 12 13 14 15 11 C 0.000000 12 H 1.073875 0.000000 13 H 1.072679 1.822718 0.000000 14 C 2.492488 3.477728 2.741637 0.000000 15 H 3.322896 4.210810 3.702674 1.084693 0.000000 16 H 2.684696 3.744226 2.539949 1.083967 1.752447 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): 4.7215453 3.1967603 2.1644072 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 225.6156391753 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: "H:\Year 3 Computational\Transition States\Tutorial\chair_irc_250.chk" B after Tr= 0.000000 0.000032 0.000000 Rot= 1.000000 0.000000 -0.000003 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723969. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.685394912 A.U. after 9 cycles NFock= 9 Conv=0.94D-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= 1.71D-03 1.05D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.38D-05 7.92D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.21D-08 3.68D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.10D-10 3.12D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.14D-12 1.89D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.31D-15 9.93D-09. InvSVY: IOpt=1 It= 1 EMax= 5.83D-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 0.001591060 0.000385135 -0.000239673 2 1 0.000029426 0.000163526 -0.000008827 3 6 -0.000453367 -0.001088124 -0.001177897 4 1 -0.000050667 -0.000052731 -0.000305539 5 1 -0.000171912 -0.000250248 -0.000063594 6 6 0.005837177 0.000672650 0.000057777 7 1 0.000661533 0.000239592 0.000023293 8 1 0.000607392 -0.000069851 -0.000003862 9 6 -0.001591059 0.000385157 0.000239675 10 1 -0.000029425 0.000163527 0.000008827 11 6 -0.005837164 0.000672719 -0.000057777 12 1 -0.000661530 0.000239600 -0.000023293 13 1 -0.000607392 -0.000069844 0.000003862 14 6 0.000453352 -0.001088127 0.001177896 15 1 0.000050666 -0.000052731 0.000305539 16 1 0.000171909 -0.000250250 0.000063593 ------------------------------------------------------------------- Cartesian Forces: Max 0.005837177 RMS 0.001309177 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000338 at pt 69 Maximum DWI gradient std dev = 0.008428758 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31827 NET REACTION COORDINATE UP TO THIS POINT = 6.33910 # OF POINTS ALONG THE PATH = 63 # 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 1.478121 -0.012832 0.315015 2 1 0 1.912149 0.101224 1.293298 3 6 0 0.746713 1.186691 -0.232903 4 1 0 1.217799 2.102332 0.108382 5 1 0 0.775200 1.183343 -1.316541 6 6 0 1.540804 -1.176462 -0.297057 7 1 0 2.024755 -2.026469 0.146100 8 1 0 1.105108 -1.329746 -1.265430 9 6 0 -1.478121 -0.012814 -0.315016 10 1 0 -1.912147 0.101247 -1.293299 11 6 0 -1.540818 -1.176444 0.297056 12 1 0 -2.024779 -2.026446 -0.146101 13 1 0 -1.105124 -1.329735 1.265429 14 6 0 -0.746700 1.186699 0.232904 15 1 0 -1.217775 2.102346 -0.108380 16 1 0 -0.775186 1.183351 1.316542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076302 0.000000 3 C 1.507987 2.205849 0.000000 4 H 2.141117 2.427052 1.084803 0.000000 5 H 2.141707 3.045471 1.084018 1.752382 0.000000 6 C 1.316281 2.073549 2.493830 3.319518 2.682196 7 H 2.093341 2.419881 3.478711 4.207089 3.742138 8 H 2.090744 3.040737 2.743541 3.698543 2.535167 9 C 3.022632 3.754145 2.528921 3.452694 2.740675 10 H 3.754145 4.616895 3.061399 3.970594 2.897120 11 C 3.235476 3.814172 3.331375 4.289049 3.679161 12 H 4.066642 4.700877 4.244166 5.256033 4.417301 13 H 3.051339 3.339514 3.465068 4.302768 4.064203 14 C 2.528921 3.061400 1.564371 2.170978 2.171858 15 H 3.452694 3.970594 2.170978 2.445201 2.505228 16 H 2.740675 2.897120 2.171858 2.505228 3.055621 6 7 8 9 10 6 C 0.000000 7 H 1.073829 0.000000 8 H 1.072881 1.823071 0.000000 9 C 3.235476 4.066641 3.051339 0.000000 10 H 3.814172 4.700876 3.339513 1.076302 0.000000 11 C 3.138369 3.668602 3.076652 1.316281 2.073549 12 H 3.668602 4.060062 3.396244 2.093341 2.419881 13 H 3.076652 3.396245 3.360114 2.090744 3.040737 14 C 3.331375 4.244166 3.465067 1.507987 2.205849 15 H 4.289049 5.256032 4.302767 2.141117 2.427052 16 H 3.679161 4.417301 4.064202 2.141707 3.045471 11 12 13 14 15 11 C 0.000000 12 H 1.073829 0.000000 13 H 1.072881 1.823071 0.000000 14 C 2.493830 3.478711 2.743541 0.000000 15 H 3.319518 4.207089 3.698543 1.084803 0.000000 16 H 2.682196 3.742138 2.535166 1.084018 1.752382 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): 4.7452172 3.1379757 2.1434867 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 225.1735091255 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: "H:\Year 3 Computational\Transition States\Tutorial\chair_irc_250.chk" B after Tr= 0.000000 0.000009 0.000000 Rot= 1.000000 0.000000 0.000011 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723879. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.686280788 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=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 4.41D-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= 1.67D-03 1.01D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.34D-05 7.78D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.93D-08 3.66D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.94D-10 3.02D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.02D-12 1.83D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.23D-15 9.46D-09. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001345704 0.000328944 -0.000250215 2 1 0.000001666 0.000139911 -0.000010787 3 6 -0.000415569 -0.000987457 -0.001124999 4 1 -0.000050294 -0.000057864 -0.000290265 5 1 -0.000161579 -0.000232963 -0.000048895 6 6 0.005075590 0.000647309 0.000099510 7 1 0.000560033 0.000215490 0.000035713 8 1 0.000552053 -0.000053413 0.000001678 9 6 -0.001345703 0.000328962 0.000250216 10 1 -0.000001665 0.000139911 0.000010788 11 6 -0.005075578 0.000647369 -0.000099510 12 1 -0.000560030 0.000215497 -0.000035713 13 1 -0.000552053 -0.000053407 -0.000001678 14 6 0.000415555 -0.000987460 0.001124998 15 1 0.000050293 -0.000057864 0.000290264 16 1 0.000161576 -0.000232965 0.000048895 ------------------------------------------------------------------- Cartesian Forces: Max 0.005075590 RMS 0.001144683 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000295 at pt 69 Maximum DWI gradient std dev = 0.009939451 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31828 NET REACTION COORDINATE UP TO THIS POINT = 6.65738 # OF POINTS ALONG THE PATH = 64 # 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 1.485087 -0.010366 0.313951 2 1 0 1.912268 0.110604 1.294493 3 6 0 0.744287 1.181143 -0.239053 4 1 0 1.215875 2.101044 0.090198 5 1 0 0.764454 1.168164 -1.322851 6 6 0 1.568106 -1.173358 -0.296793 7 1 0 2.061884 -2.015796 0.149865 8 1 0 1.139699 -1.333600 -1.267495 9 6 0 -1.485087 -0.010348 -0.313951 10 1 0 -1.912266 0.110627 -1.294493 11 6 0 -1.568120 -1.173340 0.296792 12 1 0 -2.061907 -2.015772 -0.149867 13 1 0 -1.139715 -1.333588 1.267494 14 6 0 -0.744274 1.181152 0.239054 15 1 0 -1.215851 2.101058 -0.090195 16 1 0 -0.764441 1.168172 1.322852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076373 0.000000 3 C 1.508075 2.204994 0.000000 4 H 2.140231 2.428403 1.084904 0.000000 5 H 2.141814 3.047360 1.084063 1.752356 0.000000 6 C 1.316226 2.073450 2.495133 3.315951 2.679809 7 H 2.093172 2.419531 3.479618 4.203291 3.740297 8 H 2.090745 3.040784 2.745537 3.694037 2.530355 9 C 3.035818 3.760816 2.528907 3.452029 2.732619 10 H 3.760816 4.618431 3.052415 3.957827 2.878198 11 C 3.267243 3.841486 3.343344 4.302894 3.680596 12 H 4.100969 4.733045 4.254756 5.267794 4.416068 13 H 3.090266 3.376539 3.484684 4.327993 4.073636 14 C 2.528907 3.052415 1.563458 2.170379 2.171630 15 H 3.452029 3.957827 2.170379 2.438408 2.512238 16 H 2.732619 2.878198 2.171630 2.512238 3.055694 6 7 8 9 10 6 C 0.000000 7 H 1.073788 0.000000 8 H 1.073067 1.823383 0.000000 9 C 3.267243 4.100969 3.090266 0.000000 10 H 3.841486 4.733044 3.376538 1.076373 0.000000 11 C 3.191905 3.729376 3.131288 1.316226 2.073450 12 H 3.729376 4.134669 3.459008 2.093172 2.419531 13 H 3.131288 3.459008 3.409091 2.090745 3.040784 14 C 3.343344 4.254756 3.484684 1.508075 2.204994 15 H 4.302894 5.267794 4.327993 2.140231 2.428403 16 H 3.680596 4.416068 4.073636 2.141814 3.047360 11 12 13 14 15 11 C 0.000000 12 H 1.073788 0.000000 13 H 1.073067 1.823383 0.000000 14 C 2.495133 3.479618 2.745537 0.000000 15 H 3.315951 4.203291 3.694036 1.084904 0.000000 16 H 2.679809 3.740297 2.530355 1.084063 1.752356 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): 4.7701775 3.0813178 2.1232691 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 224.7529998337 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: "H:\Year 3 Computational\Transition States\Tutorial\chair_irc_250.chk" B after Tr= 0.000000 -0.000011 0.000000 Rot= 1.000000 0.000000 0.000025 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.687056665 A.U. after 9 cycles NFock= 9 Conv=0.58D-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 4.43D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.63D-03 9.75D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.31D-05 7.61D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.67D-08 3.64D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.80D-10 2.92D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.95D-12 1.77D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.12D-15 9.19D-09. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001132687 0.000267321 -0.000251874 2 1 -0.000018513 0.000116690 -0.000014262 3 6 -0.000376248 -0.000887908 -0.001043013 4 1 -0.000050310 -0.000062499 -0.000268823 5 1 -0.000147593 -0.000212704 -0.000033011 6 6 0.004405010 0.000622514 0.000115157 7 1 0.000474158 0.000194292 0.000040790 8 1 0.000498893 -0.000037742 0.000007581 9 6 -0.001132686 0.000267336 0.000251875 10 1 0.000018513 0.000116690 0.000014263 11 6 -0.004405000 0.000622566 -0.000115157 12 1 -0.000474155 0.000194297 -0.000040790 13 1 -0.000498893 -0.000037736 -0.000007581 14 6 0.000376236 -0.000887911 0.001043012 15 1 0.000050310 -0.000062499 0.000268823 16 1 0.000147591 -0.000212706 0.000033011 ------------------------------------------------------------------- Cartesian Forces: Max 0.004405010 RMS 0.000998252 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000258 at pt 69 Maximum DWI gradient std dev = 0.011897937 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31829 NET REACTION COORDINATE UP TO THIS POINT = 6.97567 # OF POINTS ALONG THE PATH = 65 # 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 1.491764 -0.007928 0.312764 2 1 0 1.911186 0.119701 1.295887 3 6 0 0.741779 1.175415 -0.245455 4 1 0 1.213866 2.099535 0.071338 5 1 0 0.753306 1.152443 -1.329254 6 6 0 1.595266 -1.170015 -0.296452 7 1 0 2.098107 -2.004884 0.154200 8 1 0 1.175187 -1.337012 -1.269839 9 6 0 -1.491764 -0.007911 -0.312764 10 1 0 -1.911185 0.119724 -1.295887 11 6 0 -1.595279 -1.169997 0.296451 12 1 0 -2.098130 -2.004859 -0.154202 13 1 0 -1.175203 -1.336999 1.269838 14 6 0 -0.741765 1.175424 0.245457 15 1 0 -1.213842 2.099549 -0.071336 16 1 0 -0.753292 1.152451 1.329255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076445 0.000000 3 C 1.508108 2.204038 0.000000 4 H 2.139372 2.430127 1.084998 0.000000 5 H 2.141963 3.049362 1.084103 1.752357 0.000000 6 C 1.316170 2.073334 2.496414 3.312203 2.677571 7 H 2.092994 2.419142 3.480467 4.199405 3.738695 8 H 2.090770 3.040832 2.747635 3.689188 2.525649 9 C 3.048397 3.766180 2.528538 3.450984 2.723969 10 H 3.766180 4.618204 3.042385 3.943969 2.857819 11 C 3.298561 3.867492 3.355065 4.316458 3.681371 12 H 4.134384 4.763521 4.264687 5.278848 4.413614 13 H 3.129718 3.412983 3.504734 4.353599 4.083105 14 C 2.528538 3.042385 1.562657 2.169975 2.171515 15 H 3.450984 3.943969 2.169975 2.431896 2.519729 16 H 2.723969 2.857819 2.171515 2.519729 3.055733 6 7 8 9 10 6 C 0.000000 7 H 1.073752 0.000000 8 H 1.073237 1.823656 0.000000 9 C 3.298561 4.134383 3.129717 0.000000 10 H 3.867491 4.763520 3.412982 1.076445 0.000000 11 C 3.245167 3.789244 3.186949 1.316170 2.073334 12 H 3.789244 4.207554 3.522112 2.092994 2.419142 13 H 3.186949 3.522112 3.460389 2.090770 3.040832 14 C 3.355064 4.264687 3.504734 1.508108 2.204038 15 H 4.316458 5.278848 4.353598 2.139372 2.430127 16 H 3.681371 4.413614 4.083105 2.141963 3.049362 11 12 13 14 15 11 C 0.000000 12 H 1.073752 0.000000 13 H 1.073237 1.823656 0.000000 14 C 2.496414 3.480467 2.747635 0.000000 15 H 3.312203 4.199405 3.689188 1.084998 0.000000 16 H 2.677571 3.738695 2.525648 1.084103 1.752357 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): 4.7964725 3.0265437 2.1036600 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 224.3517214143 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: "H:\Year 3 Computational\Transition States\Tutorial\chair_irc_250.chk" B after Tr= 0.000000 -0.000026 0.000000 Rot= 1.000000 0.000000 0.000038 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723739. 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) = -231.687733586 A.U. after 9 cycles NFock= 9 Conv=0.53D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699936. 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 9.38D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.27D-05 7.42D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.41D-08 3.61D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.72D-10 2.83D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.92D-12 1.70D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.98D-15 9.25D-09. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000952662 0.000201974 -0.000245054 2 1 -0.000031626 0.000094005 -0.000018381 3 6 -0.000333456 -0.000791141 -0.000936138 4 1 -0.000050117 -0.000065824 -0.000241874 5 1 -0.000130460 -0.000189982 -0.000017461 6 6 0.003811734 0.000598339 0.000109677 7 1 0.000401107 0.000175333 0.000039895 8 1 0.000447517 -0.000022735 0.000013122 9 6 -0.000952661 0.000201986 0.000245056 10 1 0.000031627 0.000094005 0.000018381 11 6 -0.003811725 0.000598383 -0.000109677 12 1 -0.000401105 0.000175338 -0.000039895 13 1 -0.000447517 -0.000022730 -0.000013122 14 6 0.000333446 -0.000791145 0.000936137 15 1 0.000050116 -0.000065824 0.000241874 16 1 0.000130458 -0.000189983 0.000017461 ------------------------------------------------------------------- Cartesian Forces: Max 0.003811734 RMS 0.000867091 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000228 at pt 69 Maximum DWI gradient std dev = 0.014245577 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31830 NET REACTION COORDINATE UP TO THIS POINT = 7.29396 # OF POINTS ALONG THE PATH = 66 # 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 1.498193 -0.005586 0.311494 2 1 0 1.909089 0.128333 1.297454 3 6 0 0.739231 1.169526 -0.251932 4 1 0 1.211733 2.097760 0.052256 5 1 0 0.742047 1.136426 -1.335559 6 6 0 1.622352 -1.166398 -0.296163 7 1 0 2.133648 -1.993729 0.158779 8 1 0 1.211492 -1.339829 -1.272524 9 6 0 -1.498193 -0.005569 -0.311494 10 1 0 -1.909087 0.128356 -1.297454 11 6 0 -1.622365 -1.166380 0.296162 12 1 0 -2.133671 -1.993705 -0.158781 13 1 0 -1.211508 -1.339816 1.272523 14 6 0 -0.739218 1.169534 0.251933 15 1 0 -1.211709 2.097774 -0.052254 16 1 0 -0.742034 1.136433 1.335560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076516 0.000000 3 C 1.508098 2.203009 0.000000 4 H 2.138534 2.432174 1.085084 0.000000 5 H 2.142132 3.051393 1.084136 1.752370 0.000000 6 C 1.316111 2.073201 2.497679 3.308283 2.675496 7 H 2.092806 2.418709 3.481274 4.195422 3.737308 8 H 2.090817 3.040876 2.749819 3.684028 2.521149 9 C 3.060464 3.770439 2.527936 3.449638 2.715057 10 H 3.770439 4.616495 3.031624 3.929350 2.836577 11 C 3.329498 3.892305 3.366601 4.329690 3.681830 12 H 4.167038 4.792450 4.274140 5.289268 4.410473 13 H 3.169578 3.448798 3.525074 4.379279 4.092706 14 C 2.527936 3.031624 1.561951 2.169720 2.171491 15 H 3.449638 3.929351 2.169720 2.425695 2.527494 16 H 2.715057 2.836577 2.171491 2.527494 3.055711 6 7 8 9 10 6 C 0.000000 7 H 1.073719 0.000000 8 H 1.073389 1.823893 0.000000 9 C 3.329498 4.167038 3.169577 0.000000 10 H 3.892304 4.792449 3.448797 1.076516 0.000000 11 C 3.298338 3.848508 3.243702 1.316111 2.073201 12 H 3.848508 4.279119 3.585818 2.092806 2.418709 13 H 3.243703 3.585818 3.513999 2.090817 3.040876 14 C 3.366601 4.274140 3.525073 1.508098 2.203009 15 H 4.329690 5.289268 4.379278 2.138534 2.432174 16 H 3.681830 4.410473 4.092705 2.142132 3.051393 11 12 13 14 15 11 C 0.000000 12 H 1.073719 0.000000 13 H 1.073389 1.823893 0.000000 14 C 2.497679 3.481274 2.749819 0.000000 15 H 3.308283 4.195421 3.684028 1.085084 0.000000 16 H 2.675496 3.737307 2.521148 1.084136 1.752370 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): 4.8241871 2.9733405 2.0845306 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 223.9663323876 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: "H:\Year 3 Computational\Transition States\Tutorial\chair_irc_250.chk" B after Tr= 0.000000 -0.000034 0.000000 Rot= 1.000000 0.000000 0.000050 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.688320710 A.U. after 9 cycles NFock= 9 Conv=0.48D-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= 1.54D-03 9.06D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.23D-05 7.21D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.15D-08 3.57D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.65D-10 2.75D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.89D-12 1.64D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.82D-15 9.25D-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 0.000801982 0.000134446 -0.000230685 2 1 -0.000038930 0.000071967 -0.000022302 3 6 -0.000286986 -0.000698043 -0.000810863 4 1 -0.000049073 -0.000067150 -0.000210646 5 1 -0.000111076 -0.000165565 -0.000003717 6 6 0.003283731 0.000574762 0.000087919 7 1 0.000338470 0.000157910 0.000034594 8 1 0.000397937 -0.000008354 0.000017657 9 6 -0.000801982 0.000134456 0.000230686 10 1 0.000038930 0.000071967 0.000022302 11 6 -0.003283723 0.000574800 -0.000087919 12 1 -0.000338468 0.000157914 -0.000034594 13 1 -0.000397936 -0.000008349 -0.000017657 14 6 0.000286977 -0.000698046 0.000810863 15 1 0.000049072 -0.000067150 0.000210645 16 1 0.000111074 -0.000165566 0.000003716 ------------------------------------------------------------------- Cartesian Forces: Max 0.003283731 RMS 0.000748894 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 67 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000205 at pt 70 Maximum DWI gradient std dev = 0.016910325 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31830 NET REACTION COORDINATE UP TO THIS POINT = 7.61226 # OF POINTS ALONG THE PATH = 67 # 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 1.504420 -0.003418 0.310193 2 1 0 1.906135 0.136274 1.299207 3 6 0 0.736704 1.163495 -0.258291 4 1 0 1.209456 2.095681 0.033452 5 1 0 0.731007 1.120379 -1.341580 6 6 0 1.649448 -1.162467 -0.296077 7 1 0 2.168718 -1.982340 0.163244 8 1 0 1.248578 -1.341852 -1.275659 9 6 0 -1.504420 -0.003401 -0.310193 10 1 0 -1.906134 0.136297 -1.299207 11 6 0 -1.649461 -1.162448 0.296076 12 1 0 -2.168741 -1.982315 -0.163246 13 1 0 -1.248594 -1.341839 1.275658 14 6 0 -0.736690 1.163503 0.258292 15 1 0 -1.209432 2.095695 -0.033450 16 1 0 -0.730994 1.120386 1.341581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076586 0.000000 3 C 1.508061 2.201943 0.000000 4 H 2.137710 2.434496 1.085163 0.000000 5 H 2.142298 3.053383 1.084162 1.752381 0.000000 6 C 1.316051 2.073052 2.498925 3.304195 2.673574 7 H 2.092610 2.418240 3.482044 4.191334 3.736091 8 H 2.090882 3.040917 2.752057 3.678578 2.516905 9 C 3.072131 3.773799 2.527246 3.448095 2.706247 10 H 3.773799 4.613583 3.020469 3.914341 2.815088 11 C 3.360136 3.916021 3.378034 4.342555 3.682369 12 H 4.199081 4.819938 4.283312 5.299146 4.407235 13 H 3.209763 3.483919 3.545576 4.404728 4.102594 14 C 2.527246 3.020469 1.561329 2.169561 2.171540 15 H 3.448095 3.914341 2.169561 2.419813 2.535300 16 H 2.706247 2.815089 2.171540 2.535300 3.055618 6 7 8 9 10 6 C 0.000000 7 H 1.073689 0.000000 8 H 1.073526 1.824095 0.000000 9 C 3.360136 4.199081 3.209763 0.000000 10 H 3.916020 4.819938 3.483918 1.076586 0.000000 11 C 3.351633 3.907475 3.301692 1.316051 2.073052 12 H 3.907475 4.349729 3.650442 2.092610 2.418240 13 H 3.301692 3.650443 3.570027 2.090882 3.040917 14 C 3.378034 4.283312 3.545575 1.508061 2.201943 15 H 4.342555 5.299146 4.404728 2.137710 2.434496 16 H 3.682369 4.407235 4.102593 2.142298 3.053383 11 12 13 14 15 11 C 0.000000 12 H 1.073689 0.000000 13 H 1.073526 1.824095 0.000000 14 C 2.498925 3.482044 2.752057 0.000000 15 H 3.304195 4.191334 3.678578 1.085163 0.000000 16 H 2.673574 3.736090 2.516904 1.084162 1.752381 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8534247 2.9213833 2.0657443 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 223.5931301442 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: "H:\Year 3 Computational\Transition States\Tutorial\chair_irc_250.chk" B after Tr= 0.000000 -0.000033 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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723565. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.688825926 A.U. after 9 cycles NFock= 9 Conv=0.60D-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= 1.49D-03 8.84D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.18D-05 6.97D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.00D-08 3.53D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.58D-10 2.69D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.86D-12 1.57D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.66D-15 9.15D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000674562 0.000066054 -0.000210262 2 1 -0.000042171 0.000050643 -0.000025462 3 6 -0.000238033 -0.000609066 -0.000675229 4 1 -0.000046647 -0.000066019 -0.000176802 5 1 -0.000090614 -0.000140402 0.000007032 6 6 0.002810999 0.000551930 0.000054705 7 1 0.000284239 0.000141375 0.000026544 8 1 0.000350579 0.000005461 0.000020875 9 6 -0.000674563 0.000066063 0.000210263 10 1 0.000042172 0.000050643 0.000025462 11 6 -0.002810991 0.000551963 -0.000054705 12 1 -0.000284238 0.000141379 -0.000026544 13 1 -0.000350578 0.000005465 -0.000020875 14 6 0.000238025 -0.000609068 0.000675228 15 1 0.000046646 -0.000066019 0.000176802 16 1 0.000090612 -0.000140402 -0.000007032 ------------------------------------------------------------------- Cartesian Forces: Max 0.002810999 RMS 0.000642005 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 68 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000188 at pt 70 Maximum DWI gradient std dev = 0.019857533 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31830 NET REACTION COORDINATE UP TO THIS POINT = 7.93056 # OF POINTS ALONG THE PATH = 68 # 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 1.510469 -0.001519 0.308927 2 1 0 1.902391 0.143238 1.301210 3 6 0 0.734266 1.157348 -0.264332 4 1 0 1.207041 2.093266 0.015454 5 1 0 0.720531 1.104592 -1.347143 6 6 0 1.676634 -1.158168 -0.296370 7 1 0 2.203474 -1.970743 0.167214 8 1 0 1.286478 -1.342818 -1.279428 9 6 0 -1.510469 -0.001502 -0.308927 10 1 0 -1.902389 0.143261 -1.301210 11 6 0 -1.676648 -1.158149 0.296369 12 1 0 -2.203497 -1.970717 -0.167216 13 1 0 -1.286494 -1.342805 1.279427 14 6 0 -0.734253 1.157356 0.264333 15 1 0 -1.207017 2.093280 -0.015451 16 1 0 -0.720519 1.104599 1.347144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076654 0.000000 3 C 1.508009 2.200876 0.000000 4 H 2.136895 2.437066 1.085236 0.000000 5 H 2.142440 3.055285 1.084182 1.752380 0.000000 6 C 1.315991 2.072893 2.500140 3.299935 2.671767 7 H 2.092410 2.417750 3.482780 4.187132 3.734981 8 H 2.090963 3.040955 2.754304 3.672833 2.512906 9 C 3.083474 3.776388 2.526610 3.446467 2.697906 10 H 3.776388 4.609658 3.009226 3.899318 2.793918 11 C 3.390526 3.938633 3.389457 4.355029 3.683422 12 H 4.230602 4.845967 4.292398 5.308587 4.404509 13 H 3.250218 3.518207 3.566150 4.429664 4.113000 14 C 2.526610 3.009226 1.560780 2.169445 2.171643 15 H 3.446467 3.899318 2.169445 2.414256 2.542901 16 H 2.697906 2.793918 2.171643 2.542901 3.055455 6 7 8 9 10 6 C 0.000000 7 H 1.073661 0.000000 8 H 1.073648 1.824266 0.000000 9 C 3.390525 4.230602 3.250218 0.000000 10 H 3.938633 4.845967 3.518207 1.076654 0.000000 11 C 3.405267 3.966401 3.361154 1.315991 2.072893 12 H 3.966401 4.419642 3.716342 2.092410 2.417750 13 H 3.361154 3.716342 3.628763 2.090963 3.040955 14 C 3.389457 4.292398 3.566150 1.508009 2.200876 15 H 4.355028 5.308587 4.429664 2.136895 2.437066 16 H 3.683422 4.404508 4.112999 2.142440 3.055285 11 12 13 14 15 11 C 0.000000 12 H 1.073661 0.000000 13 H 1.073648 1.824266 0.000000 14 C 2.500140 3.482780 2.754304 0.000000 15 H 3.299935 4.187132 3.672833 1.085236 0.000000 16 H 2.671767 3.734980 2.512906 1.084182 1.752380 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8842812 2.8703985 2.0471875 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 223.2287621279 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: "H:\Year 3 Computational\Transition States\Tutorial\chair_irc_250.chk" B after Tr= 0.000000 -0.000025 0.000000 Rot= 1.000000 0.000000 0.000074 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723481. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.689256468 A.U. after 9 cycles NFock= 9 Conv=0.70D-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 8.59D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.14D-05 6.72D-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= 3.52D-10 2.67D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.82D-12 1.50D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.49D-15 8.94D-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 0.000563816 -0.000002226 -0.000185789 2 1 -0.000043269 0.000030016 -0.000027858 3 6 -0.000188693 -0.000524465 -0.000537835 4 1 -0.000042527 -0.000062261 -0.000142219 5 1 -0.000070357 -0.000115467 0.000014046 6 6 0.002385862 0.000530419 0.000014857 7 1 0.000236907 0.000125155 0.000017374 8 1 0.000306181 0.000018810 0.000022985 9 6 -0.000563817 -0.000002218 0.000185789 10 1 0.000043269 0.000030015 0.000027858 11 6 -0.002385855 0.000530446 -0.000014857 12 1 -0.000236906 0.000125158 -0.000017374 13 1 -0.000306180 0.000018814 -0.000022985 14 6 0.000188686 -0.000524467 0.000537835 15 1 0.000042526 -0.000062261 0.000142219 16 1 0.000070356 -0.000115468 -0.000014046 ------------------------------------------------------------------- Cartesian Forces: Max 0.002385862 RMS 0.000545470 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 69 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 70 Maximum DWI gradient std dev = 0.023163909 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31828 NET REACTION COORDINATE UP TO THIS POINT = 8.24884 # OF POINTS ALONG THE PATH = 69 # 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 1.516315 -0.000007 0.307774 2 1 0 1.897764 0.148851 1.303597 3 6 0 0.731995 1.151125 -0.269855 4 1 0 1.204533 2.090495 -0.001191 5 1 0 0.710975 1.089376 -1.352089 6 6 0 1.703974 -1.153441 -0.297249 7 1 0 2.237980 -1.959001 0.170298 8 1 0 1.325303 -1.342388 -1.284097 9 6 0 -1.516314 0.000011 -0.307774 10 1 0 -1.897762 0.148874 -1.303597 11 6 0 -1.703987 -1.153422 0.297248 12 1 0 -2.238002 -1.958975 -0.170300 13 1 0 -1.325319 -1.342374 1.284096 14 6 0 -0.731982 1.151133 0.269856 15 1 0 -1.204509 2.090509 0.001193 16 1 0 -0.710963 1.089383 1.352090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076719 0.000000 3 C 1.507951 2.199845 0.000000 4 H 2.136086 2.439882 1.085305 0.000000 5 H 2.142539 3.057077 1.084199 1.752359 0.000000 6 C 1.315933 2.072734 2.501303 3.295484 2.670012 7 H 2.092214 2.417261 3.483476 4.182803 3.733900 8 H 2.091059 3.040997 2.756503 3.666758 2.509083 9 C 3.094469 3.778174 2.526143 3.444870 2.690377 10 H 3.778174 4.604723 2.998125 3.884634 2.773519 11 C 3.420646 3.959957 3.400964 4.367099 3.685445 12 H 4.261573 4.870304 4.301572 5.317693 4.402901 13 H 3.290902 3.551393 3.586759 4.453841 4.124242 14 C 2.526143 2.998125 1.560294 2.169322 2.171784 15 H 3.444870 3.884634 2.169322 2.409043 2.550043 16 H 2.690377 2.773519 2.171784 2.550043 3.055240 6 7 8 9 10 6 C 0.000000 7 H 1.073634 0.000000 8 H 1.073760 1.824406 0.000000 9 C 3.420646 4.261573 3.290902 0.000000 10 H 3.959957 4.870304 3.551393 1.076719 0.000000 11 C 3.459426 4.025441 3.422421 1.315933 2.072734 12 H 4.025441 4.488922 3.783896 2.092214 2.417261 13 H 3.422421 3.783896 3.690720 2.091059 3.040997 14 C 3.400964 4.301572 3.586759 1.507951 2.199845 15 H 4.367099 5.317693 4.453841 2.136086 2.439882 16 H 3.685444 4.402901 4.124242 2.142539 3.057077 11 12 13 14 15 11 C 0.000000 12 H 1.073634 0.000000 13 H 1.073760 1.824406 0.000000 14 C 2.501303 3.483476 2.756503 0.000000 15 H 3.295484 4.182803 3.666758 1.085305 0.000000 16 H 2.670012 3.733900 2.509083 1.084199 1.752359 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): 4.9168110 2.8202229 2.0287993 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 222.8709292913 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: "H:\Year 3 Computational\Transition States\Tutorial\chair_irc_250.chk" B after Tr= 0.000000 -0.000008 0.000000 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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.689619438 A.U. after 9 cycles NFock= 9 Conv=0.83D-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= 1.38D-03 8.32D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-05 6.44D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.92D-08 3.43D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.46D-10 2.66D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.79D-12 1.43D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.33D-15 8.60D-09. InvSVY: IOpt=1 It= 1 EMax= 7.49D-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 0.000464429 -0.000069868 -0.000159755 2 1 -0.000043947 0.000009988 -0.000030185 3 6 -0.000141554 -0.000444547 -0.000406611 4 1 -0.000036670 -0.000055964 -0.000108693 5 1 -0.000051510 -0.000091652 0.000017083 6 6 0.002003106 0.000511258 -0.000026969 7 1 0.000195505 0.000108856 0.000008532 8 1 0.000265661 0.000031915 0.000024979 9 6 -0.000464431 -0.000069862 0.000159755 10 1 0.000043946 0.000009987 0.000030185 11 6 -0.002003099 0.000511281 0.000026969 12 1 -0.000195503 0.000108858 -0.000008532 13 1 -0.000265660 0.000031918 -0.000024978 14 6 0.000141549 -0.000444548 0.000406610 15 1 0.000036669 -0.000055965 0.000108693 16 1 0.000051509 -0.000091653 -0.000017083 ------------------------------------------------------------------- Cartesian Forces: Max 0.002003106 RMS 0.000459010 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 70 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 39 Maximum DWI gradient std dev = 0.027149177 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31825 NET REACTION COORDINATE UP TO THIS POINT = 8.56709 # OF POINTS ALONG THE PATH = 70 # 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 1.521854 0.000973 0.306822 2 1 0 1.891957 0.152626 1.306567 3 6 0 0.729972 1.144890 -0.274659 4 1 0 1.202022 2.087360 -0.015908 5 1 0 0.702697 1.075087 -1.356279 6 6 0 1.731486 -1.148218 -0.298947 7 1 0 2.272164 -1.947223 0.172103 8 1 0 1.365249 -1.340128 -1.290020 9 6 0 -1.521854 0.000991 -0.306822 10 1 0 -1.891955 0.152649 -1.306567 11 6 0 -1.731500 -1.148198 0.298946 12 1 0 -2.272187 -1.947197 -0.172105 13 1 0 -1.365265 -1.340114 1.290019 14 6 0 -0.729959 1.144898 0.274660 15 1 0 -1.201998 2.087374 0.015910 16 1 0 -0.702685 1.075094 1.356280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076784 0.000000 3 C 1.507894 2.198880 0.000000 4 H 2.135289 2.442980 1.085373 0.000000 5 H 2.142579 3.058762 1.084213 1.752317 0.000000 6 C 1.315881 2.072588 2.502392 3.290807 2.668229 7 H 2.092028 2.416802 3.484123 4.178327 3.732765 8 H 2.091168 3.041053 2.758596 3.660285 2.505321 9 C 3.104951 3.778905 2.525917 3.443410 2.683966 10 H 3.778905 4.598528 2.987286 3.870608 2.754194 11 C 3.450358 3.979558 3.412640 4.378758 3.688913 12 H 4.291793 4.892424 4.310971 5.326554 4.402999 13 H 3.331764 3.583021 3.607420 4.477052 4.136733 14 C 2.525917 2.987286 1.559855 2.169151 2.171943 15 H 3.443410 3.870608 2.169151 2.404231 2.556461 16 H 2.683966 2.754194 2.171943 2.556461 3.055008 6 7 8 9 10 6 C 0.000000 7 H 1.073606 0.000000 8 H 1.073865 1.824517 0.000000 9 C 3.450358 4.291793 3.331763 0.000000 10 H 3.979557 4.892424 3.583020 1.076784 0.000000 11 C 3.514221 4.084587 3.485901 1.315881 2.072588 12 H 4.084587 4.557369 3.853467 2.092028 2.416802 13 H 3.485901 3.853467 3.756636 2.091168 3.041053 14 C 3.412640 4.310971 3.607419 1.507894 2.198880 15 H 4.378758 5.326554 4.477051 2.135289 2.442980 16 H 3.688913 4.402999 4.136733 2.142579 3.058762 11 12 13 14 15 11 C 0.000000 12 H 1.073606 0.000000 13 H 1.073865 1.824517 0.000000 14 C 2.502392 3.484123 2.758596 0.000000 15 H 3.290807 4.178327 3.660285 1.085373 0.000000 16 H 2.668229 3.732765 2.505321 1.084213 1.752317 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): 4.9509848 2.7708561 2.0105976 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 222.5189938972 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: "H:\Year 3 Computational\Transition States\Tutorial\chair_irc_250.chk" B after Tr= 0.000000 0.000016 0.000000 Rot= 1.000000 0.000000 0.000106 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723397. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.689922188 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= 4.75D-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= 1.32D-03 8.03D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.05D-05 6.15D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.89D-08 3.37D-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 1.36D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.19D-15 8.46D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000373818 -0.000136787 -0.000134781 2 1 -0.000045479 -0.000009656 -0.000034067 3 6 -0.000099048 -0.000369822 -0.000287894 4 1 -0.000029326 -0.000047458 -0.000077732 5 1 -0.000035019 -0.000069666 0.000016421 6 6 0.001659846 0.000496025 -0.000066499 7 1 0.000159633 0.000092231 0.000001134 8 1 0.000229946 0.000045120 0.000028760 9 6 -0.000373820 -0.000136782 0.000134781 10 1 0.000045479 -0.000009657 0.000034066 11 6 -0.001659839 0.000496044 0.000066499 12 1 -0.000159632 0.000092232 -0.000001134 13 1 -0.000229945 0.000045123 -0.000028760 14 6 0.000099043 -0.000369823 0.000287893 15 1 0.000029325 -0.000047459 0.000077732 16 1 0.000035019 -0.000069666 -0.000016422 ------------------------------------------------------------------- Cartesian Forces: Max 0.001659846 RMS 0.000382981 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 71 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000181 at pt 43 Maximum DWI gradient std dev = 0.032676801 at pt 144 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31821 NET REACTION COORDINATE UP TO THIS POINT = 8.88530 # OF POINTS ALONG THE PATH = 71 # 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 1.526900 0.001241 0.306162 2 1 0 1.884471 0.153952 1.310368 3 6 0 0.728278 1.138739 -0.278543 4 1 0 1.199648 2.083866 -0.028086 5 1 0 0.696058 1.062144 -1.359583 6 6 0 1.759121 -1.142430 -0.301713 7 1 0 2.305792 -1.935579 0.172242 8 1 0 1.406549 -1.335522 -1.297612 9 6 0 -1.526900 0.001258 -0.306162 10 1 0 -1.884469 0.153975 -1.310368 11 6 0 -1.759134 -1.142410 0.301712 12 1 0 -2.305814 -1.935552 -0.172244 13 1 0 -1.406565 -1.335507 1.297611 14 6 0 -0.728265 1.138747 0.278544 15 1 0 -1.199624 2.083880 0.028088 16 1 0 -0.696046 1.062151 1.359584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076850 0.000000 3 C 1.507839 2.198005 0.000000 4 H 2.134513 2.446428 1.085442 0.000000 5 H 2.142551 3.060356 1.084229 1.752257 0.000000 6 C 1.315835 2.072468 2.503379 3.285859 2.666335 7 H 2.091860 2.416399 3.484708 4.173683 3.731498 8 H 2.091294 3.041135 2.760529 3.653317 2.501488 9 C 3.114584 3.778087 2.525956 3.442186 2.678940 10 H 3.778087 4.590552 2.976722 3.857526 2.736113 11 C 3.479364 3.996724 3.424552 4.389991 3.694311 12 H 4.320849 4.911482 4.320681 5.335239 4.405360 13 H 3.372696 3.612419 3.628183 4.499103 4.150956 14 C 2.525956 2.976722 1.559444 2.168899 2.172102 15 H 3.442186 3.857526 2.168899 2.399929 2.561871 16 H 2.678940 2.736113 2.172102 2.561871 3.054804 6 7 8 9 10 6 C 0.000000 7 H 1.073577 0.000000 8 H 1.073968 1.824603 0.000000 9 C 3.479364 4.320849 3.372696 0.000000 10 H 3.996724 4.911482 3.612418 1.076850 0.000000 11 C 3.569627 4.143610 3.551996 1.315835 2.072468 12 H 4.143610 4.624455 3.925320 2.091860 2.416399 13 H 3.551997 3.925320 3.827374 2.091294 3.041135 14 C 3.424552 4.320681 3.628182 1.507839 2.198005 15 H 4.389991 5.335239 4.499103 2.134513 2.446428 16 H 3.694311 4.405360 4.150956 2.142551 3.060356 11 12 13 14 15 11 C 0.000000 12 H 1.073577 0.000000 13 H 1.073968 1.824603 0.000000 14 C 2.503379 3.484708 2.760529 0.000000 15 H 3.285859 4.173683 3.653317 1.085442 0.000000 16 H 2.666335 3.731498 2.501488 1.084229 1.752257 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): 4.9866408 2.7225011 1.9926950 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 222.1743767528 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: "H:\Year 3 Computational\Transition States\Tutorial\chair_irc_250.chk" B after Tr= 0.000000 0.000046 0.000000 Rot= 1.000000 0.000000 0.000129 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.690172556 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=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= 1.25D-03 7.71D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.00D-05 5.83D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.87D-08 3.31D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.37D-10 2.63D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.74D-12 1.30D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.06D-15 8.47D-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 0.000292652 -0.000202934 -0.000113196 2 1 -0.000048636 -0.000029205 -0.000042105 3 6 -0.000063030 -0.000301101 -0.000185896 4 1 -0.000021072 -0.000037362 -0.000050452 5 1 -0.000021451 -0.000050051 0.000012883 6 6 0.001355179 0.000486470 -0.000100248 7 1 0.000129274 0.000075261 -0.000004207 8 1 0.000199904 0.000058912 0.000037220 9 6 -0.000292655 -0.000202930 0.000113196 10 1 0.000048635 -0.000029206 0.000042104 11 6 -0.001355173 0.000486485 0.000100249 12 1 -0.000129273 0.000075262 0.000004207 13 1 -0.000199903 0.000058914 -0.000037220 14 6 0.000063027 -0.000301101 0.000185896 15 1 0.000021072 -0.000037362 0.000050451 16 1 0.000021450 -0.000050051 -0.000012883 ------------------------------------------------------------------- Cartesian Forces: Max 0.001355179 RMS 0.000318313 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 72 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 55 Maximum DWI gradient std dev = 0.041621230 at pt 144 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31814 NET REACTION COORDINATE UP TO THIS POINT = 9.20344 # OF POINTS ALONG THE PATH = 72 # 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 1.531189 0.000594 0.305876 2 1 0 1.874683 0.152138 1.315235 3 6 0 0.726996 1.132809 -0.281311 4 1 0 1.197586 2.080039 -0.037086 5 1 0 0.691407 1.051037 -1.361887 6 6 0 1.786718 -1.136026 -0.305782 7 1 0 2.338444 -1.924305 0.170367 8 1 0 1.449378 -1.328009 -1.307270 9 6 0 -1.531189 0.000612 -0.305876 10 1 0 -1.874681 0.152160 -1.315235 11 6 0 -1.786731 -1.136006 0.305781 12 1 0 -2.338466 -1.924278 -0.170368 13 1 0 -1.449393 -1.327994 1.307269 14 6 0 -0.726983 1.132817 0.281312 15 1 0 -1.197563 2.080053 0.037088 16 1 0 -0.691395 1.051044 1.361888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076922 0.000000 3 C 1.507788 2.197240 0.000000 4 H 2.133777 2.450314 1.085516 0.000000 5 H 2.142451 3.061886 1.084250 1.752187 0.000000 6 C 1.315799 2.072390 2.504241 3.280602 2.664265 7 H 2.091713 2.416074 3.485215 4.168856 3.730039 8 H 2.091440 3.041259 2.762256 3.645759 2.497472 9 C 3.122883 3.775039 2.526237 3.441290 2.675534 10 H 3.775039 4.580077 2.966377 3.845674 2.719368 11 C 3.507200 4.010519 3.436717 4.400756 3.702086 12 H 4.348123 4.926372 4.330722 5.343780 4.410482 13 H 3.413474 3.638727 3.649084 4.519788 4.167398 14 C 2.526237 2.966377 1.559038 2.168542 2.172239 15 H 3.441290 3.845674 2.168542 2.396297 2.565972 16 H 2.675534 2.719368 2.172239 2.565972 3.054684 6 7 8 9 10 6 C 0.000000 7 H 1.073547 0.000000 8 H 1.074074 1.824669 0.000000 9 C 3.507200 4.348123 3.413474 0.000000 10 H 4.010519 4.926372 3.638727 1.076922 0.000000 11 C 3.625403 4.202002 3.620939 1.315799 2.072390 12 H 4.202002 4.689306 3.999481 2.091713 2.416074 13 H 3.620940 3.999481 3.903677 2.091440 3.041259 14 C 3.436717 4.330722 3.649084 1.507788 2.197240 15 H 4.400756 5.343780 4.519788 2.133777 2.450314 16 H 3.702086 4.410482 4.167398 2.142451 3.061886 11 12 13 14 15 11 C 0.000000 12 H 1.073547 0.000000 13 H 1.074074 1.824669 0.000000 14 C 2.504241 3.485215 2.762256 0.000000 15 H 3.280602 4.168856 3.645759 1.085516 0.000000 16 H 2.664265 3.730039 2.497472 1.084250 1.752187 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): 5.0234374 2.6755862 1.9753024 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 221.8406682841 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: "H:\Year 3 Computational\Transition States\Tutorial\chair_irc_250.chk" B after Tr= 0.000000 0.000083 0.000000 Rot= 1.000000 0.000000 0.000157 0.000000 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723225. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690378933 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 4.53D-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= 1.18D-03 7.36D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.52D-06 5.48D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.85D-08 3.24D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.34D-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= 5.94D-15 8.45D-09. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000224120 -0.000267623 -0.000096469 2 1 -0.000053724 -0.000048816 -0.000057673 3 6 -0.000034514 -0.000239354 -0.000102776 4 1 -0.000012857 -0.000026764 -0.000027648 5 1 -0.000010931 -0.000033235 0.000007993 6 6 0.001089669 0.000483762 -0.000125967 7 1 0.000104490 0.000058321 -0.000007612 8 1 0.000176209 0.000073700 0.000053966 9 6 -0.000224123 -0.000267619 0.000096469 10 1 0.000053724 -0.000048816 0.000057672 11 6 -0.001089663 0.000483774 0.000125968 12 1 -0.000104489 0.000058322 0.000007612 13 1 -0.000176208 0.000073702 -0.000053966 14 6 0.000034511 -0.000239354 0.000102776 15 1 0.000012857 -0.000026764 0.000027648 16 1 0.000010930 -0.000033235 -0.000007993 ------------------------------------------------------------------- Cartesian Forces: Max 0.001089669 RMS 0.000266362 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 73 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 63 Maximum DWI gradient std dev = 0.057326731 at pt 193 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31805 NET REACTION COORDINATE UP TO THIS POINT = 9.52150 # OF POINTS ALONG THE PATH = 73 # 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 1.534437 -0.001150 0.306009 2 1 0 1.862019 0.146544 1.321296 3 6 0 0.726192 1.127265 -0.282801 4 1 0 1.196022 2.075928 -0.042342 5 1 0 0.689025 1.042267 -1.363105 6 6 0 1.813994 -1.128993 -0.311303 7 1 0 2.369564 -1.913680 0.166239 8 1 0 1.493709 -1.317118 -1.319224 9 6 0 -1.534437 -0.001132 -0.306009 10 1 0 -1.862017 0.146566 -1.321296 11 6 0 -1.814007 -1.128973 0.311302 12 1 0 -2.369586 -1.913653 -0.166241 13 1 0 -1.493724 -1.317102 1.319223 14 6 0 -0.726179 1.127273 0.282802 15 1 0 -1.195998 2.075942 0.042344 16 1 0 -0.689013 1.042273 1.363106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077001 0.000000 3 C 1.507740 2.196599 0.000000 4 H 2.133103 2.454706 1.085598 0.000000 5 H 2.142285 3.063371 1.084280 1.752118 0.000000 6 C 1.315772 2.072361 2.504961 3.275019 2.661994 7 H 2.091589 2.415839 3.485636 4.163854 3.728368 8 H 2.091605 3.041431 2.763741 3.637555 2.493219 9 C 3.129307 3.769064 2.526710 3.440801 2.673933 10 H 3.769064 4.566370 2.956191 3.835331 2.704042 11 C 3.533284 4.019975 3.449083 4.410978 3.712558 12 H 4.372881 4.935955 4.341037 5.352165 4.418715 13 H 3.453707 3.661048 3.670073 4.538859 4.186394 14 C 2.526710 2.956191 1.558617 2.168068 2.172334 15 H 3.440801 3.835331 2.168068 2.393519 2.568478 16 H 2.673933 2.704042 2.172334 2.568478 3.054704 6 7 8 9 10 6 C 0.000000 7 H 1.073516 0.000000 8 H 1.074187 1.824721 0.000000 9 C 3.533283 4.372881 3.453707 0.000000 10 H 4.019975 4.935955 3.661048 1.077001 0.000000 11 C 3.681036 4.258999 3.692560 1.315772 2.072361 12 H 4.258999 4.750798 4.075570 2.091589 2.415839 13 H 3.692560 4.075570 3.985744 2.091605 3.041431 14 C 3.449083 4.341037 3.670073 1.507740 2.196599 15 H 4.410978 5.352165 4.538859 2.133103 2.454706 16 H 3.712558 4.418715 4.186394 2.142285 3.063371 11 12 13 14 15 11 C 0.000000 12 H 1.073516 0.000000 13 H 1.074187 1.824721 0.000000 14 C 2.504961 3.485636 2.763741 0.000000 15 H 3.275019 4.163854 3.637555 1.085598 0.000000 16 H 2.661994 3.728368 2.493219 1.084280 1.752118 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): 5.0608550 2.6307263 1.9587004 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 221.5231539545 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: "H:\Year 3 Computational\Transition States\Tutorial\chair_irc_250.chk" B after Tr= 0.000000 0.000124 0.000000 Rot= 1.000000 0.000000 0.000189 0.000000 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.690550053 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=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= 1.11D-03 6.98D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.97D-06 5.10D-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= 3.32D-10 2.60D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.69D-12 1.28D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.85D-15 8.37D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000171793 -0.000328188 -0.000084824 2 1 -0.000060623 -0.000068100 -0.000083578 3 6 -0.000013494 -0.000185395 -0.000039073 4 1 -0.000006032 -0.000017453 -0.000009916 5 1 -0.000003156 -0.000019583 0.000004048 6 6 0.000864653 0.000487013 -0.000143016 7 1 0.000084921 0.000042362 -0.000009960 8 1 0.000159057 0.000089337 0.000081825 9 6 -0.000171797 -0.000328185 0.000084824 10 1 0.000060622 -0.000068101 0.000083578 11 6 -0.000864647 0.000487022 0.000143017 12 1 -0.000084920 0.000042363 0.000009960 13 1 -0.000159056 0.000089338 -0.000081824 14 6 0.000013491 -0.000185395 0.000039073 15 1 0.000006031 -0.000017453 0.000009916 16 1 0.000003155 -0.000019583 -0.000004048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000864653 RMS 0.000228307 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 74 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000189 at pt 89 Maximum DWI gradient std dev = 0.083747536 at pt 192 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31798 NET REACTION COORDINATE UP TO THIS POINT = 9.83947 # OF POINTS ALONG THE PATH = 74 # 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 1.536436 -0.004096 0.306544 2 1 0 1.846196 0.136813 1.328458 3 6 0 0.725891 1.122255 -0.282948 4 1 0 1.195089 2.071605 -0.043550 5 1 0 0.689014 1.036195 -1.363222 6 6 0 1.840587 -1.121379 -0.318256 7 1 0 2.398606 -1.903953 0.159834 8 1 0 1.539227 -1.302642 -1.333373 9 6 0 -1.536436 -0.004078 -0.306544 10 1 0 -1.846194 0.136835 -1.328458 11 6 0 -1.840599 -1.121358 0.318255 12 1 0 -2.398628 -1.903925 -0.159835 13 1 0 -1.539242 -1.302625 1.333372 14 6 0 -0.725878 1.122263 0.282950 15 1 0 -1.195066 2.071619 0.043552 16 1 0 -0.689002 1.036201 1.363223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077086 0.000000 3 C 1.507697 2.196090 0.000000 4 H 2.132515 2.459628 1.085691 0.000000 5 H 2.142066 3.064816 1.084323 1.752062 0.000000 6 C 1.315753 2.072377 2.505531 3.269141 2.659548 7 H 2.091487 2.415691 3.485967 4.158711 3.726509 8 H 2.091784 3.041645 2.764965 3.628721 2.488756 9 C 3.133436 3.759692 2.527312 3.440764 2.674203 10 H 3.759692 4.548950 2.946144 3.826713 2.690229 11 C 3.557075 4.024421 3.461519 4.420557 3.725767 12 H 4.394496 4.939449 4.351498 5.360333 4.430121 13 H 3.492900 3.678749 3.690984 4.556086 4.207947 14 C 2.527312 2.946144 1.558163 2.167480 2.172373 15 H 3.440764 3.826713 2.167480 2.391742 2.569216 16 H 2.674203 2.690229 2.172373 2.569216 3.054901 6 7 8 9 10 6 C 0.000000 7 H 1.073488 0.000000 8 H 1.074307 1.824767 0.000000 9 C 3.557075 4.394495 3.492900 0.000000 10 H 4.024421 4.939449 3.678749 1.077086 0.000000 11 C 3.735810 4.313747 3.766161 1.315753 2.072377 12 H 4.313747 4.807872 4.152762 2.091487 2.415691 13 H 3.766161 4.152762 4.072899 2.091784 3.041645 14 C 3.461519 4.351498 3.690984 1.507697 2.196090 15 H 4.420557 5.360333 4.556085 2.132515 2.459628 16 H 3.725767 4.430121 4.207947 2.142066 3.064816 11 12 13 14 15 11 C 0.000000 12 H 1.073488 0.000000 13 H 1.074307 1.824767 0.000000 14 C 2.505531 3.485967 2.764965 0.000000 15 H 3.269141 4.158711 3.628721 1.085691 0.000000 16 H 2.659548 3.726509 2.488756 1.084323 1.752062 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): 5.0983192 2.5885596 1.9431597 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 221.2274066248 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: "H:\Year 3 Computational\Transition States\Tutorial\chair_irc_250.chk" B after Tr= 0.000000 0.000166 0.000000 Rot= 1.000000 0.000000 0.000222 0.000000 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723052. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690694389 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= 1.03D-03 6.57D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.37D-06 4.69D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.85D-08 3.18D-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. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.76D-15 8.23D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 289 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000136937 -0.000379764 -0.000077341 2 1 -0.000068496 -0.000085725 -0.000119677 3 6 0.000001035 -0.000139656 0.000006119 4 1 -0.000001960 -0.000011525 0.000002452 5 1 0.000002491 -0.000009294 0.000003474 6 6 0.000681098 0.000492578 -0.000152276 7 1 0.000069605 0.000028820 -0.000012518 8 1 0.000147601 0.000104561 0.000120356 9 6 -0.000136942 -0.000379762 0.000077341 10 1 0.000068495 -0.000085726 0.000119677 11 6 -0.000681093 0.000492586 0.000152277 12 1 -0.000069605 0.000028821 0.000012518 13 1 -0.000147599 0.000104562 -0.000120356 14 6 -0.000001036 -0.000139656 -0.000006119 15 1 0.000001960 -0.000011525 -0.000002452 16 1 -0.000002491 -0.000009294 -0.000003474 ------------------------------------------------------------------- Cartesian Forces: Max 0.000681098 RMS 0.000203906 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 75 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000207 at pt 109 Maximum DWI gradient std dev = 0.122473982 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31796 NET REACTION COORDINATE UP TO THIS POINT = 10.15743 # OF POINTS ALONG THE PATH = 75 # 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 1.537138 -0.008212 0.307385 2 1 0 1.827354 0.123045 1.336385 3 6 0 0.726059 1.117849 -0.281838 4 1 0 1.194818 2.067138 -0.040862 5 1 0 0.691210 1.032870 -1.362320 6 6 0 1.866196 -1.113281 -0.326423 7 1 0 2.425260 -1.895242 0.151395 8 1 0 1.585425 -1.284756 -1.349240 9 6 0 -1.537138 -0.008194 -0.307385 10 1 0 -1.827353 0.123068 -1.336385 11 6 0 -1.866209 -1.113259 0.326422 12 1 0 -2.425282 -1.895214 -0.151397 13 1 0 -1.585440 -1.284739 1.349239 14 6 0 -0.726046 1.117857 0.281839 15 1 0 -1.194795 2.067152 0.040864 16 1 0 -0.691198 1.032876 1.362321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077171 0.000000 3 C 1.507663 2.195708 0.000000 4 H 2.132027 2.465037 1.085796 0.000000 5 H 2.141812 3.066205 1.084378 1.752022 0.000000 6 C 1.315738 2.072424 2.505961 3.263029 2.656998 7 H 2.091405 2.415611 3.486215 4.153481 3.724527 8 H 2.091961 3.041877 2.765930 3.619340 2.484186 9 C 3.135141 3.746866 2.527981 3.441166 2.676235 10 H 3.746866 4.527757 2.936251 3.819857 2.677979 11 C 3.578304 4.023790 3.473857 4.429415 3.741405 12 H 4.412712 4.936778 4.361939 5.368201 4.444382 13 H 3.530647 3.691773 3.711586 4.571356 4.231665 14 C 2.527981 2.936251 1.557672 2.166793 2.172348 15 H 3.441166 3.819857 2.166793 2.391010 2.568205 16 H 2.676235 2.677979 2.172348 2.568205 3.055277 6 7 8 9 10 6 C 0.000000 7 H 1.073465 0.000000 8 H 1.074426 1.824807 0.000000 9 C 3.578304 4.412712 3.530647 0.000000 10 H 4.023790 4.936778 3.691772 1.077171 0.000000 11 C 3.789071 4.365643 3.840707 1.315738 2.072424 12 H 4.365643 4.859983 4.230042 2.091405 2.415611 13 H 3.840707 4.230042 4.163673 2.091961 3.041877 14 C 3.473857 4.361939 3.711586 1.507663 2.195708 15 H 4.429415 5.368201 4.571356 2.132027 2.465037 16 H 3.741405 4.444382 4.231665 2.141812 3.066205 11 12 13 14 15 11 C 0.000000 12 H 1.073465 0.000000 13 H 1.074426 1.824807 0.000000 14 C 2.505961 3.486215 2.765930 0.000000 15 H 3.263029 4.153481 3.619340 1.085796 0.000000 16 H 2.656998 3.724527 2.484186 1.084378 1.752022 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): 5.1354503 2.5494796 1.9288256 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 220.9571259237 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= 9.94D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Year 3 Computational\Transition States\Tutorial\chair_irc_250.chk" B after Tr= 0.000000 0.000205 0.000000 Rot= 1.000000 0.000000 0.000251 0.000000 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723052. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690819310 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= 4.56D-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= 9.56D-04 6.13D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.33D-06 4.26D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.86D-08 3.16D-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. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.69D-15 8.02D-09. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 289 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000117267 -0.000417510 -0.000072812 2 1 -0.000075677 -0.000099747 -0.000161395 3 6 0.000010667 -0.000102311 0.000035244 4 1 -0.000001157 -0.000010091 0.000009801 5 1 0.000006633 -0.000002227 0.000007253 6 6 0.000537880 0.000495760 -0.000155295 7 1 0.000057388 0.000018903 -0.000016060 8 1 0.000139755 0.000117219 0.000164479 9 6 -0.000117272 -0.000417509 0.000072812 10 1 0.000075676 -0.000099748 0.000161395 11 6 -0.000537874 0.000495766 0.000155295 12 1 -0.000057388 0.000018904 0.000016060 13 1 -0.000139754 0.000117221 -0.000164479 14 6 -0.000010668 -0.000102311 -0.000035244 15 1 0.000001157 -0.000010091 -0.000009801 16 1 -0.000006633 -0.000002227 -0.000007253 ------------------------------------------------------------------- Cartesian Forces: Max 0.000537880 RMS 0.000190467 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 76 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000283 at pt 13 Maximum DWI gradient std dev = 0.169660101 at pt 281 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31802 NET REACTION COORDINATE UP TO THIS POINT = 10.47545 # OF POINTS ALONG THE PATH = 76 # 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 1.536668 -0.013350 0.308378 2 1 0 1.805983 0.105755 1.344593 3 6 0 0.726609 1.114017 -0.279689 4 1 0 1.195128 2.062566 -0.034855 5 1 0 0.695218 1.031997 -1.360569 6 6 0 1.890715 -1.104801 -0.335452 7 1 0 2.449587 -1.887486 0.141361 8 1 0 1.631825 -1.263942 -1.366120 9 6 0 -1.536669 -0.013332 -0.308378 10 1 0 -1.805981 0.105777 -1.344593 11 6 0 -1.890728 -1.104780 0.335451 12 1 0 -2.449609 -1.887458 -0.141363 13 1 0 -1.631839 -1.263924 1.366119 14 6 0 -0.726596 1.114025 0.279690 15 1 0 -1.195104 2.062579 0.034857 16 1 0 -0.695206 1.032004 1.360570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077246 0.000000 3 C 1.507639 2.195434 0.000000 4 H 2.131639 2.470856 1.085909 0.000000 5 H 2.141535 3.067511 1.084442 1.751998 0.000000 6 C 1.315725 2.072481 2.506273 3.256749 2.654427 7 H 2.091340 2.415576 3.486396 4.148208 3.722498 8 H 2.092123 3.042099 2.766665 3.609518 2.479637 9 C 3.134611 3.730927 2.528668 3.441929 2.679764 10 H 3.730927 4.503111 2.926531 3.814589 2.667234 11 C 3.597082 4.018635 3.485958 4.437534 3.758911 12 H 4.427748 4.928593 4.372224 5.375699 4.460899 13 H 3.566819 3.700690 3.731697 4.584759 4.256909 14 C 2.528668 2.926531 1.557147 2.166031 2.172264 15 H 3.441929 3.814590 2.166031 2.391249 2.565664 16 H 2.679764 2.667234 2.172264 2.565664 3.055793 6 7 8 9 10 6 C 0.000000 7 H 1.073445 0.000000 8 H 1.074535 1.824840 0.000000 9 C 3.597082 4.427748 3.566819 0.000000 10 H 4.018635 4.928593 3.700690 1.077246 0.000000 11 C 3.840497 4.414593 3.915233 1.315725 2.072481 12 H 4.414593 4.907347 4.306611 2.091340 2.415576 13 H 3.915233 4.306612 4.256364 2.092123 3.042099 14 C 3.485958 4.372224 3.731697 1.507639 2.195434 15 H 4.437534 5.375699 4.584759 2.131639 2.470856 16 H 3.758911 4.460899 4.256909 2.141535 3.067511 11 12 13 14 15 11 C 0.000000 12 H 1.073445 0.000000 13 H 1.074535 1.824840 0.000000 14 C 2.506273 3.486396 2.766665 0.000000 15 H 3.256749 4.148208 3.609518 1.085909 0.000000 16 H 2.654427 3.722498 2.479637 1.084442 1.751998 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): 5.1722588 2.5134587 1.9156532 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 220.7126520365 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= 9.82D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Year 3 Computational\Transition States\Tutorial\chair_irc_250.chk" B after Tr= 0.000000 0.000238 0.000000 Rot= 1.000000 0.000000 0.000273 0.000000 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.690930438 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= 8.79D-04 5.68D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.36D-06 4.05D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.88D-08 3.13D-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= 1.65D-12 1.27D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.63D-15 8.14D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 289 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000108368 -0.000440057 -0.000070569 2 1 -0.000080390 -0.000108816 -0.000202061 3 6 0.000016895 -0.000073298 0.000051978 4 1 -0.000002844 -0.000012355 0.000013219 5 1 0.000009641 0.000002152 0.000014104 6 6 0.000430426 0.000494040 -0.000153395 7 1 0.000047527 0.000012767 -0.000020329 8 1 0.000133046 0.000125564 0.000207116 9 6 -0.000108373 -0.000440056 0.000070569 10 1 0.000080388 -0.000108817 0.000202060 11 6 -0.000430420 0.000494045 0.000153395 12 1 -0.000047527 0.000012767 0.000020329 13 1 -0.000133045 0.000125566 -0.000207115 14 6 -0.000016896 -0.000073298 -0.000051978 15 1 0.000002844 -0.000012355 -0.000013219 16 1 -0.000009641 0.000002152 -0.000014104 ------------------------------------------------------------------- Cartesian Forces: Max 0.000494045 RMS 0.000183776 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 77 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000351 at pt 19 Maximum DWI gradient std dev = 0.217924866 at pt 277 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31811 NET REACTION COORDINATE UP TO THIS POINT = 10.79356 # OF POINTS ALONG THE PATH = 77 # 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 1.535259 -0.019305 0.309365 2 1 0 1.782697 0.085634 1.352605 3 6 0 0.727431 1.110647 -0.276771 4 1 0 1.195877 2.057893 -0.026306 5 1 0 0.700554 1.033083 -1.358168 6 6 0 1.914231 -1.096018 -0.344985 7 1 0 2.471943 -1.880490 0.130210 8 1 0 1.678134 -1.240778 -1.383315 9 6 0 -1.535259 -0.019287 -0.309365 10 1 0 -1.782696 0.085656 -1.352605 11 6 0 -1.914244 -1.095996 0.344984 12 1 0 -2.471965 -1.880462 -0.130212 13 1 0 -1.678148 -1.240760 1.383314 14 6 0 -0.727419 1.110655 0.276772 15 1 0 -1.195854 2.057907 0.026308 16 1 0 -0.700542 1.033090 1.358169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077306 0.000000 3 C 1.507625 2.195245 0.000000 4 H 2.131340 2.477006 1.086025 0.000000 5 H 2.141243 3.068710 1.084508 1.751981 0.000000 6 C 1.315714 2.072538 2.506494 3.250345 2.651909 7 H 2.091287 2.415565 3.486525 4.142910 3.720484 8 H 2.092265 3.042295 2.767214 3.599344 2.475225 9 C 3.132237 3.712410 2.529344 3.442951 2.684461 10 H 3.712410 4.475510 2.916979 3.810602 2.657852 11 C 3.613807 4.009853 3.497756 4.444966 3.777681 12 H 4.440155 4.915936 4.382276 5.382797 4.479006 13 H 3.601570 3.706443 3.751241 4.596539 4.283026 14 C 2.529344 2.916979 1.556598 2.165222 2.172130 15 H 3.442951 3.810602 2.165222 2.392310 2.561913 16 H 2.684461 2.657852 2.172130 2.561913 3.056396 6 7 8 9 10 6 C 0.000000 7 H 1.073429 0.000000 8 H 1.074629 1.824862 0.000000 9 C 3.613807 4.440155 3.601570 0.000000 10 H 4.009853 4.915936 3.706442 1.077306 0.000000 11 C 3.890151 4.460964 3.989130 1.315714 2.072538 12 H 4.460964 4.950762 4.382098 2.091287 2.415565 13 H 3.989130 4.382098 4.349582 2.092265 3.042295 14 C 3.497756 4.382276 3.751241 1.507625 2.195245 15 H 4.444966 5.382797 4.596538 2.131340 2.477006 16 H 3.777681 4.479006 4.283026 2.141243 3.068710 11 12 13 14 15 11 C 0.000000 12 H 1.073429 0.000000 13 H 1.074629 1.824862 0.000000 14 C 2.506494 3.486525 2.767214 0.000000 15 H 3.250345 4.142910 3.599344 1.086025 0.000000 16 H 2.651909 3.720484 2.475225 1.084508 1.751981 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): 5.2091132 2.4801172 1.9034475 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 220.4913433001 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= 9.71D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Year 3 Computational\Transition States\Tutorial\chair_irc_250.chk" B after Tr= 0.000000 0.000263 0.000000 Rot= 1.000000 0.000000 0.000288 0.000000 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722904. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691031582 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= 4.47D-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= 8.04D-04 5.21D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.40D-06 4.01D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.91D-08 3.10D-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. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.57D-15 8.26D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 289 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000106108 -0.000450076 -0.000070423 2 1 -0.000081713 -0.000112929 -0.000236953 3 6 0.000020746 -0.000051959 0.000060232 4 1 -0.000005630 -0.000016418 0.000014093 5 1 0.000011671 0.000004578 0.000021718 6 6 0.000351254 0.000488005 -0.000147523 7 1 0.000039718 0.000009562 -0.000024504 8 1 0.000125757 0.000129234 0.000243431 9 6 -0.000106113 -0.000450075 0.000070423 10 1 0.000081711 -0.000112930 0.000236953 11 6 -0.000351249 0.000488009 0.000147523 12 1 -0.000039717 0.000009562 0.000024504 13 1 -0.000125756 0.000129236 -0.000243431 14 6 -0.000020746 -0.000051959 -0.000060232 15 1 0.000005630 -0.000016417 -0.000014093 16 1 -0.000011671 0.000004578 -0.000021718 ------------------------------------------------------------------- Cartesian Forces: Max 0.000488009 RMS 0.000180230 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 78 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000404 at pt 23 Maximum DWI gradient std dev = 0.261481527 at pt 273 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31820 NET REACTION COORDINATE UP TO THIS POINT = 11.11176 # OF POINTS ALONG THE PATH = 78 # 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 1.533154 -0.025890 0.310211 2 1 0 1.758062 0.063333 1.360039 3 6 0 0.728428 1.107605 -0.273335 4 1 0 1.196921 2.053103 -0.015952 5 1 0 0.706775 1.035616 -1.355300 6 6 0 1.936939 -1.086972 -0.354730 7 1 0 2.492796 -1.874019 0.118343 8 1 0 1.724235 -1.215777 -1.400272 9 6 0 -1.533155 -0.025872 -0.310211 10 1 0 -1.758061 0.063354 -1.360039 11 6 0 -1.936952 -1.086950 0.354729 12 1 0 -2.492818 -1.873990 -0.118345 13 1 0 -1.724249 -1.215758 1.400271 14 6 0 -0.728416 1.107613 0.273336 15 1 0 -1.196898 2.053117 0.015954 16 1 0 -0.706764 1.035622 1.355301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077350 0.000000 3 C 1.507621 2.195122 0.000000 4 H 2.131114 2.483428 1.086139 0.000000 5 H 2.140940 3.069789 1.084573 1.751963 0.000000 6 C 1.315707 2.072591 2.506649 3.243835 2.649494 7 H 2.091245 2.415569 3.486615 4.137585 3.718530 8 H 2.092390 3.042464 2.767620 3.588868 2.471035 9 C 3.128446 3.691856 2.529998 3.444131 2.690029 10 H 3.691856 4.445441 2.907579 3.807570 2.649667 11 C 3.628976 3.998365 3.509243 4.451797 3.797206 12 H 4.450572 4.899880 4.392079 5.389501 4.498139 13 H 3.635203 3.710012 3.770226 4.606993 4.309494 14 C 2.529998 2.907579 1.556035 2.164385 2.171961 15 H 3.444131 3.807570 2.164385 2.394032 2.557268 16 H 2.690029 2.649667 2.171961 2.557268 3.057033 6 7 8 9 10 6 C 0.000000 7 H 1.073414 0.000000 8 H 1.074706 1.824873 0.000000 9 C 3.628976 4.450572 3.635202 0.000000 10 H 3.998365 4.899879 3.710012 1.077350 0.000000 11 C 3.938319 4.505332 4.062132 1.315707 2.072591 12 H 4.505332 4.991229 4.456469 2.091245 2.415569 13 H 4.062132 4.456469 4.442420 2.092390 3.042464 14 C 3.509243 4.392079 3.770226 1.507621 2.195122 15 H 4.451797 5.389501 4.606993 2.131114 2.483428 16 H 3.797206 4.498139 4.309494 2.140940 3.069789 11 12 13 14 15 11 C 0.000000 12 H 1.073414 0.000000 13 H 1.074706 1.824873 0.000000 14 C 2.506649 3.486615 2.767620 0.000000 15 H 3.243835 4.137585 3.588868 1.086139 0.000000 16 H 2.649494 3.718530 2.471035 1.084573 1.751963 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): 5.2465528 2.4489355 1.8919590 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 220.2891753793 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= 9.60D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Year 3 Computational\Transition States\Tutorial\chair_irc_250.chk" B after Tr= 0.000000 0.000282 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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722904. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691125087 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698824. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.42D-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= 7.33D-04 5.09D-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= 5.94D-08 3.07D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.34D-10 2.57D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.63D-12 1.41D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.52D-15 8.34D-09. InvSVY: IOpt=1 It= 1 EMax= 4.72D-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 0.000107760 -0.000451710 -0.000072180 2 1 -0.000079744 -0.000113017 -0.000264721 3 6 0.000022891 -0.000036922 0.000063170 4 1 -0.000008438 -0.000020669 0.000013555 5 1 0.000012846 0.000005722 0.000028421 6 6 0.000292046 0.000479467 -0.000138457 7 1 0.000033711 0.000008176 -0.000027946 8 1 0.000117216 0.000128950 0.000272169 9 6 -0.000107765 -0.000451709 0.000072180 10 1 0.000079743 -0.000113018 0.000264721 11 6 -0.000292041 0.000479470 0.000138458 12 1 -0.000033711 0.000008176 0.000027946 13 1 -0.000117215 0.000128951 -0.000272168 14 6 -0.000022891 -0.000036921 -0.000063169 15 1 0.000008437 -0.000020669 -0.000013555 16 1 -0.000012846 0.000005722 -0.000028422 ------------------------------------------------------------------- Cartesian Forces: Max 0.000479470 RMS 0.000177766 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 79 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000449 at pt 23 Maximum DWI gradient std dev = 0.298527154 at pt 270 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31824 NET REACTION COORDINATE UP TO THIS POINT = 11.43000 # OF POINTS ALONG THE PATH = 79 # 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 1.530562 -0.032956 0.310821 2 1 0 1.732520 0.039360 1.366629 3 6 0 0.729525 1.104770 -0.269576 4 1 0 1.198144 2.048170 -0.004377 5 1 0 0.713543 1.039169 -1.352107 6 6 0 1.959045 -1.077681 -0.364481 7 1 0 2.512581 -1.867860 0.106054 8 1 0 1.770110 -1.189323 -1.416607 9 6 0 -1.530563 -0.032938 -0.310821 10 1 0 -1.732519 0.039381 -1.366629 11 6 0 -1.959057 -1.077659 0.364480 12 1 0 -2.512602 -1.867831 -0.106056 13 1 0 -1.770124 -1.189304 1.416606 14 6 0 -0.729512 1.104779 0.269577 15 1 0 -1.198121 2.048184 0.004379 16 1 0 -0.713531 1.039176 1.352108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077380 0.000000 3 C 1.507628 2.195054 0.000000 4 H 2.130948 2.490087 1.086249 0.000000 5 H 2.140631 3.070742 1.084635 1.751941 0.000000 6 C 1.315705 2.072640 2.506755 3.237220 2.647213 7 H 2.091211 2.415582 3.486677 4.132219 3.716664 8 H 2.092504 3.042610 2.767916 3.578114 2.467118 9 C 3.123607 3.669710 2.530628 3.445397 2.696238 10 H 3.669710 4.413297 2.898317 3.805227 2.642538 11 C 3.643038 3.984943 3.520440 4.458114 3.817122 12 H 4.459566 4.881315 4.401646 5.395836 4.517887 13 H 3.668028 3.712226 3.788697 4.616388 4.335950 14 C 2.530628 2.898317 1.555466 2.163538 2.171766 15 H 3.445397 3.805227 2.163538 2.396281 2.551983 16 H 2.696238 2.642538 2.171766 2.551983 3.057665 6 7 8 9 10 6 C 0.000000 7 H 1.073401 0.000000 8 H 1.074769 1.824876 0.000000 9 C 3.643038 4.459566 3.668028 0.000000 10 H 3.984943 4.881315 3.712226 1.077380 0.000000 11 C 3.985337 4.548269 4.134178 1.315705 2.072640 12 H 4.548269 5.029657 4.529850 2.091211 2.415582 13 H 4.134178 4.529850 4.534352 2.092504 3.042610 14 C 3.520440 4.401646 3.788697 1.507628 2.195054 15 H 4.458114 5.395836 4.616388 2.130948 2.490087 16 H 3.817122 4.517887 4.335950 2.140631 3.070742 11 12 13 14 15 11 C 0.000000 12 H 1.073401 0.000000 13 H 1.074769 1.824876 0.000000 14 C 2.506755 3.486677 2.767916 0.000000 15 H 3.237220 4.132219 3.578114 1.086249 0.000000 16 H 2.647213 3.716664 2.467118 1.084635 1.751941 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): 5.2851170 2.4194270 1.8809581 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 220.1021752560 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= 9.48D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Year 3 Computational\Transition States\Tutorial\chair_irc_250.chk" B after Tr= 0.000000 0.000296 0.000000 Rot= 1.000000 0.000000 0.000300 0.000000 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722874. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691212263 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 5.32D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.49D-06 4.06D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.97D-08 3.07D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.36D-10 2.57D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.63D-12 1.47D-07. 21 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= 3.89D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000111848 -0.000448254 -0.000075443 2 1 -0.000075091 -0.000110161 -0.000286160 3 6 0.000023804 -0.000026497 0.000062863 4 1 -0.000010783 -0.000024314 0.000012287 5 1 0.000013323 0.000006062 0.000033605 6 6 0.000245436 0.000469697 -0.000126831 7 1 0.000029133 0.000007753 -0.000030431 8 1 0.000107366 0.000125712 0.000294285 9 6 -0.000111853 -0.000448253 0.000075443 10 1 0.000075090 -0.000110162 0.000286160 11 6 -0.000245430 0.000469700 0.000126831 12 1 -0.000029133 0.000007753 0.000030431 13 1 -0.000107365 0.000125714 -0.000294285 14 6 -0.000023804 -0.000026496 -0.000062863 15 1 0.000010782 -0.000024314 -0.000012287 16 1 -0.000013323 0.000006062 -0.000033605 ------------------------------------------------------------------- Cartesian Forces: Max 0.000469700 RMS 0.000175467 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 80 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000485 at pt 23 Maximum DWI gradient std dev = 0.330142458 at pt 267 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31827 NET REACTION COORDINATE UP TO THIS POINT = 11.74827 # OF POINTS ALONG THE PATH = 80 # 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 1.527641 -0.040398 0.311128 2 1 0 1.706394 0.014083 1.372196 3 6 0 0.730669 1.102049 -0.265630 4 1 0 1.199463 2.043072 0.008001 5 1 0 0.720616 1.043431 -1.348690 6 6 0 1.980720 -1.068151 -0.374103 7 1 0 2.531640 -1.861851 0.093536 8 1 0 1.815770 -1.161684 -1.432065 9 6 0 -1.527641 -0.040380 -0.311128 10 1 0 -1.706394 0.014104 -1.372196 11 6 0 -1.980732 -1.068128 0.374102 12 1 0 -2.531661 -1.861822 -0.093537 13 1 0 -1.815783 -1.161664 1.432064 14 6 0 -0.730656 1.102057 0.265631 15 1 0 -1.199439 2.043086 -0.007999 16 1 0 -0.720604 1.043438 1.348691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077398 0.000000 3 C 1.507647 2.195036 0.000000 4 H 2.130830 2.496959 1.086355 0.000000 5 H 2.140320 3.071569 1.084691 1.751910 0.000000 6 C 1.315712 2.072690 2.506823 3.230491 2.645082 7 H 2.091185 2.415602 3.486718 4.126796 3.714901 8 H 2.092611 3.042740 2.768122 3.567084 2.463502 9 C 3.118004 3.646303 2.531241 3.446696 2.702932 10 H 3.646303 4.379361 2.889184 3.803374 2.636369 11 C 3.656347 3.970172 3.531377 4.463993 3.837183 12 H 4.467580 4.860916 4.411003 5.401833 4.537974 13 H 3.700300 3.713717 3.806702 4.624932 4.362150 14 C 2.531241 2.889184 1.554899 2.162693 2.171557 15 H 3.446696 3.803374 2.162693 2.398955 2.546247 16 H 2.702932 2.636369 2.171557 2.546247 3.058264 6 7 8 9 10 6 C 0.000000 7 H 1.073387 0.000000 8 H 1.074821 1.824873 0.000000 9 C 3.656347 4.467580 3.700300 0.000000 10 H 3.970172 4.860916 3.713717 1.077398 0.000000 11 C 4.031490 4.590231 4.205285 1.315712 2.072690 12 H 4.590231 5.066756 4.602392 2.091185 2.415602 13 H 4.205285 4.602392 4.625085 2.092611 3.042740 14 C 3.531377 4.411003 3.806702 1.507647 2.195036 15 H 4.463993 5.401833 4.624932 2.130830 2.496959 16 H 3.837183 4.537974 4.362150 2.140320 3.071569 11 12 13 14 15 11 C 0.000000 12 H 1.073387 0.000000 13 H 1.074821 1.824873 0.000000 14 C 2.506823 3.486718 2.768122 0.000000 15 H 3.230491 4.126796 3.567084 1.086355 0.000000 16 H 2.645082 3.714901 2.463502 1.084691 1.751910 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.3252654 2.3912082 1.8702647 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 219.9270871772 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= 9.38D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Year 3 Computational\Transition States\Tutorial\chair_irc_250.chk" B after Tr= 0.000000 0.000307 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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722874. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691293690 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= 7.66D-04 5.54D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.54D-06 4.24D-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 1.57D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.43D-15 8.49D-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 0.000117675 -0.000441524 -0.000079688 2 1 -0.000068388 -0.000105174 -0.000302688 3 6 0.000023814 -0.000019133 0.000060454 4 1 -0.000012577 -0.000027143 0.000010614 5 1 0.000013257 0.000005889 0.000037314 6 6 0.000205683 0.000458995 -0.000113045 7 1 0.000025546 0.000007777 -0.000031994 8 1 0.000096319 0.000120311 0.000311347 9 6 -0.000117681 -0.000441522 0.000079688 10 1 0.000068386 -0.000105175 0.000302688 11 6 -0.000205678 0.000458998 0.000113045 12 1 -0.000025546 0.000007777 0.000031994 13 1 -0.000096318 0.000120312 -0.000311347 14 6 -0.000023814 -0.000019133 -0.000060454 15 1 0.000012577 -0.000027143 -0.000010614 16 1 -0.000013256 0.000005889 -0.000037314 ------------------------------------------------------------------- Cartesian Forces: Max 0.000458998 RMS 0.000172950 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 81 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000515 at pt 21 Maximum DWI gradient std dev = 0.359384779 at pt 182 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31827 NET REACTION COORDINATE UP TO THIS POINT = 12.06654 # OF POINTS ALONG THE PATH = 81 # 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 1.524507 -0.048141 0.311088 2 1 0 1.679921 -0.012239 1.376621 3 6 0 0.731826 1.099371 -0.261594 4 1 0 1.200820 2.037792 0.020889 5 1 0 0.727830 1.048175 -1.345121 6 6 0 2.002092 -1.058382 -0.383507 7 1 0 2.550229 -1.855872 0.080915 8 1 0 1.861227 -1.133047 -1.446482 9 6 0 -1.524507 -0.048123 -0.311088 10 1 0 -1.679921 -0.012219 -1.376621 11 6 0 -2.002104 -1.058359 0.383506 12 1 0 -2.550250 -1.855842 -0.080916 13 1 0 -1.861240 -1.133027 1.446481 14 6 0 -0.731814 1.099379 0.261595 15 1 0 -1.200797 2.037805 -0.020887 16 1 0 -0.727818 1.048182 1.345122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077406 0.000000 3 C 1.507677 2.195065 0.000000 4 H 2.130752 2.504032 1.086455 0.000000 5 H 2.140007 3.072269 1.084743 1.751869 0.000000 6 C 1.315726 2.072742 2.506857 3.223641 2.643109 7 H 2.091166 2.415631 3.486741 4.121301 3.713247 8 H 2.092714 3.042859 2.768248 3.555774 2.460201 9 C 3.111846 3.621879 2.531844 3.447994 2.710003 10 H 3.621879 4.343833 2.880181 3.801874 2.631101 11 C 3.669164 3.954485 3.542080 4.469492 3.857224 12 H 4.474941 4.839177 4.420176 5.407520 4.558216 13 H 3.732208 3.714951 3.824279 4.632776 4.387934 14 C 2.531844 2.880181 1.554339 2.161858 2.171340 15 H 3.447994 3.801874 2.161858 2.401981 2.540190 16 H 2.710003 2.631101 2.171340 2.540190 3.058810 6 7 8 9 10 6 C 0.000000 7 H 1.073374 0.000000 8 H 1.074864 1.824867 0.000000 9 C 3.669164 4.474941 3.732208 0.000000 10 H 3.954485 4.839177 3.714951 1.077406 0.000000 11 C 4.076995 4.631557 4.275483 1.315726 2.072742 12 H 4.631557 5.103045 4.674220 2.091166 2.415631 13 H 4.275483 4.674220 4.714445 2.092714 3.042859 14 C 3.542080 4.420176 3.824279 1.507677 2.195065 15 H 4.469492 5.407520 4.632776 2.130752 2.504032 16 H 3.857224 4.558216 4.387934 2.140007 3.072269 11 12 13 14 15 11 C 0.000000 12 H 1.073374 0.000000 13 H 1.074864 1.824867 0.000000 14 C 2.506857 3.486741 2.768248 0.000000 15 H 3.223641 4.121301 3.555774 1.086455 0.000000 16 H 2.643109 3.713247 2.460201 1.084743 1.751869 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.3673681 2.3639986 1.8597467 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 219.7614311732 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= 9.27D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Year 3 Computational\Transition States\Tutorial\chair_irc_250.chk" B after Tr= 0.000000 0.000316 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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722874. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691369401 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= 4.47D-02 4.59D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 8.07D-04 5.75D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.59D-06 4.41D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.04D-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 1.62D-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= 4.16D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000124976 -0.000432181 -0.000084389 2 1 -0.000060089 -0.000098535 -0.000315513 3 6 0.000023126 -0.000013631 0.000056457 4 1 -0.000013889 -0.000029185 0.000008652 5 1 0.000012761 0.000005358 0.000039798 6 6 0.000168568 0.000446986 -0.000097245 7 1 0.000022548 0.000007968 -0.000032738 8 1 0.000084145 0.000113218 0.000324687 9 6 -0.000124981 -0.000432179 0.000084389 10 1 0.000060088 -0.000098536 0.000315512 11 6 -0.000168563 0.000446988 0.000097245 12 1 -0.000022547 0.000007968 0.000032738 13 1 -0.000084144 0.000113219 -0.000324687 14 6 -0.000023126 -0.000013630 -0.000056458 15 1 0.000013889 -0.000029185 -0.000008652 16 1 -0.000012761 0.000005358 -0.000039798 ------------------------------------------------------------------- Cartesian Forces: Max 0.000446988 RMS 0.000170027 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 82 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000540 at pt 19 Maximum DWI gradient std dev = 0.386935454 at pt 351 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31828 NET REACTION COORDINATE UP TO THIS POINT = 12.38482 # OF POINTS ALONG THE PATH = 82 # 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 1.521251 -0.056130 0.310672 2 1 0 1.653287 -0.039412 1.379827 3 6 0 0.732973 1.096685 -0.257535 4 1 0 1.202179 2.032314 0.034073 5 1 0 0.735068 1.053236 -1.341453 6 6 0 2.023255 -1.048374 -0.392633 7 1 0 2.568538 -1.849832 0.068277 8 1 0 1.906483 -1.103548 -1.459747 9 6 0 -1.521252 -0.056112 -0.310672 10 1 0 -1.653287 -0.039392 -1.379827 11 6 0 -2.023267 -1.048351 0.392632 12 1 0 -2.568559 -1.849802 -0.068279 13 1 0 -1.906496 -1.103527 1.459746 14 6 0 -0.732961 1.096693 0.257536 15 1 0 -1.202155 2.032328 -0.034071 16 1 0 -0.735056 1.053243 1.341454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077406 0.000000 3 C 1.507721 2.195141 0.000000 4 H 2.130707 2.511295 1.086550 0.000000 5 H 2.139695 3.072844 1.084791 1.751816 0.000000 6 C 1.315749 2.072798 2.506862 3.216657 2.641297 7 H 2.091156 2.415671 3.486748 4.115722 3.711705 8 H 2.092814 3.042971 2.768296 3.544175 2.457219 9 C 3.105301 3.596632 2.532449 3.449268 2.717378 10 H 3.596632 4.306869 2.871315 3.800627 2.626699 11 C 3.681689 3.938218 3.552571 4.474658 3.877129 12 H 4.481899 4.816483 4.429190 5.412926 4.578488 13 H 3.763889 3.716286 3.841456 4.640032 4.413185 14 C 2.532449 2.871315 1.553789 2.161038 2.171120 15 H 3.449268 3.800627 2.161038 2.405299 2.533910 16 H 2.717378 2.626699 2.171120 2.533910 3.059290 6 7 8 9 10 6 C 0.000000 7 H 1.073362 0.000000 8 H 1.074901 1.824860 0.000000 9 C 3.681689 4.481899 3.763889 0.000000 10 H 3.938218 4.816483 3.716286 1.077406 0.000000 11 C 4.122012 4.672499 4.344801 1.315749 2.072798 12 H 4.672499 5.138912 4.745427 2.091156 2.415671 13 H 4.344801 4.745427 4.802317 2.092814 3.042971 14 C 3.552571 4.429190 3.841456 1.507721 2.195141 15 H 4.474658 5.412926 4.640032 2.130707 2.511295 16 H 3.877129 4.578488 4.413185 2.139695 3.072844 11 12 13 14 15 11 C 0.000000 12 H 1.073362 0.000000 13 H 1.074901 1.824860 0.000000 14 C 2.506862 3.486748 2.768296 0.000000 15 H 3.216657 4.115722 3.544175 1.086550 0.000000 16 H 2.641297 3.711705 2.457219 1.084791 1.751816 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.4117303 2.3375913 1.8493063 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 219.6032873426 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= 9.18D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Year 3 Computational\Transition States\Tutorial\chair_irc_250.chk" B after Tr= 0.000000 0.000324 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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.691438980 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= 8.46D-04 5.94D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.63D-06 4.56D-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= 5.35D-15 8.46D-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 0.000133703 -0.000420223 -0.000089075 2 1 -0.000050459 -0.000090473 -0.000325364 3 6 0.000021847 -0.000009138 0.000051031 4 1 -0.000014802 -0.000030500 0.000006424 5 1 0.000011903 0.000004547 0.000041270 6 6 0.000131024 0.000432972 -0.000079377 7 1 0.000019822 0.000008161 -0.000032725 8 1 0.000070834 0.000104652 0.000335143 9 6 -0.000133708 -0.000420221 0.000089075 10 1 0.000050458 -0.000090474 0.000325364 11 6 -0.000131019 0.000432973 0.000079377 12 1 -0.000019822 0.000008161 0.000032725 13 1 -0.000070833 0.000104653 -0.000335143 14 6 -0.000021847 -0.000009138 -0.000051031 15 1 0.000014801 -0.000030500 -0.000006424 16 1 -0.000011902 0.000004547 -0.000041270 ------------------------------------------------------------------- Cartesian Forces: Max 0.000432973 RMS 0.000166579 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 83 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000555 at pt 17 Maximum DWI gradient std dev = 0.417923408 at pt 348 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31828 NET REACTION COORDINATE UP TO THIS POINT = 12.70309 # OF POINTS ALONG THE PATH = 83 # 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 1.517954 -0.064319 0.309860 2 1 0 1.626657 -0.067272 1.381756 3 6 0 0.734092 1.093945 -0.253508 4 1 0 1.203508 2.026630 0.047380 5 1 0 0.742235 1.058477 -1.337731 6 6 0 2.044288 -1.038128 -0.401435 7 1 0 2.586727 -1.843657 0.055689 8 1 0 1.951532 -1.073302 -1.471781 9 6 0 -1.517955 -0.064301 -0.309861 10 1 0 -1.626657 -0.067252 -1.381756 11 6 0 -2.044300 -1.038105 0.401434 12 1 0 -2.586748 -1.843627 -0.055691 13 1 0 -1.951544 -1.073281 1.471780 14 6 0 -0.734079 1.093954 0.253509 15 1 0 -1.203485 2.026644 -0.047378 16 1 0 -0.742222 1.058484 1.337732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077398 0.000000 3 C 1.507779 2.195265 0.000000 4 H 2.130689 2.518738 1.086639 0.000000 5 H 2.139385 3.073292 1.084834 1.751749 0.000000 6 C 1.315779 2.072860 2.506837 3.209531 2.639648 7 H 2.091154 2.415726 3.486742 4.110047 3.710277 8 H 2.092913 3.043076 2.768269 3.532275 2.454557 9 C 3.098515 3.570736 2.533066 3.450503 2.724996 10 H 3.570736 4.268613 2.862597 3.799554 2.623138 11 C 3.694090 3.921666 3.562871 4.479532 3.896810 12 H 4.488669 4.793169 4.438068 5.418077 4.598691 13 H 3.795455 3.718021 3.858255 4.646796 4.437813 14 C 2.533066 2.862597 1.553252 2.160236 2.170899 15 H 3.450503 3.799554 2.160236 2.408857 2.527485 16 H 2.724996 2.623138 2.170899 2.527485 3.059691 6 7 8 9 10 6 C 0.000000 7 H 1.073350 0.000000 8 H 1.074933 1.824852 0.000000 9 C 3.694090 4.488669 3.795455 0.000000 10 H 3.921666 4.793169 3.718021 1.077398 0.000000 11 C 4.166671 4.713265 4.413258 1.315779 2.072860 12 H 4.713265 5.174674 4.816087 2.091154 2.415726 13 H 4.413258 4.816087 4.888614 2.092913 3.043076 14 C 3.562871 4.438068 3.858255 1.507779 2.195265 15 H 4.479532 5.418077 4.646796 2.130689 2.518738 16 H 3.896810 4.598691 4.437813 2.139385 3.073292 11 12 13 14 15 11 C 0.000000 12 H 1.073350 0.000000 13 H 1.074933 1.824852 0.000000 14 C 2.506837 3.486742 2.768269 0.000000 15 H 3.209531 4.110047 3.532275 1.086639 0.000000 16 H 2.639648 3.710277 2.454557 1.084834 1.751749 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.4586268 2.3118185 1.8388642 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 219.4510198640 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= 9.09D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Year 3 Computational\Transition States\Tutorial\chair_irc_250.chk" B after Tr= 0.000000 0.000331 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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722847. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691501643 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= 4.51D-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= 8.83D-04 6.10D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.03D-06 4.69D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.11D-08 3.12D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.45D-10 2.54D-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= 5.32D-15 8.35D-09. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000143881 -0.000405344 -0.000093342 2 1 -0.000039636 -0.000081083 -0.000332478 3 6 0.000020022 -0.000005073 0.000044166 4 1 -0.000015361 -0.000031093 0.000003929 5 1 0.000010712 0.000003498 0.000041829 6 6 0.000090785 0.000416165 -0.000059286 7 1 0.000017137 0.000008241 -0.000031948 8 1 0.000056330 0.000094687 0.000343037 9 6 -0.000143885 -0.000405342 0.000093342 10 1 0.000039635 -0.000081084 0.000332477 11 6 -0.000090780 0.000416166 0.000059286 12 1 -0.000017137 0.000008241 0.000031948 13 1 -0.000056329 0.000094688 -0.000343037 14 6 -0.000020023 -0.000005073 -0.000044166 15 1 0.000015361 -0.000031093 -0.000003929 16 1 -0.000010711 0.000003498 -0.000041829 ------------------------------------------------------------------- Cartesian Forces: Max 0.000416166 RMS 0.000162535 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 84 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 = 0.455320781 at pt 259 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31827 NET REACTION COORDINATE UP TO THIS POINT = 13.02137 # OF POINTS ALONG THE PATH = 84 # 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 1.514695 -0.072662 0.308636 2 1 0 1.600201 -0.095660 1.382373 3 6 0 0.735166 1.091109 -0.249566 4 1 0 1.204784 2.020731 0.060640 5 1 0 0.749238 1.063764 -1.334002 6 6 0 2.065264 -1.027642 -0.409876 7 1 0 2.604953 -1.837272 0.043216 8 1 0 1.996359 -1.042421 -1.482522 9 6 0 -1.514695 -0.072645 -0.308636 10 1 0 -1.600202 -0.095641 -1.382373 11 6 0 -2.065276 -1.027619 0.409875 12 1 0 -2.604974 -1.837242 -0.043217 13 1 0 -1.996371 -1.042399 1.482521 14 6 0 -0.735153 1.091117 0.249567 15 1 0 -1.204761 2.020745 -0.060638 16 1 0 -0.749226 1.063771 1.334003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077381 0.000000 3 C 1.507852 2.195435 0.000000 4 H 2.130691 2.526350 1.086723 0.000000 5 H 2.139077 3.073613 1.084872 1.751667 0.000000 6 C 1.315816 2.072928 2.506784 3.202248 2.638165 7 H 2.091162 2.415798 3.486724 4.104262 3.708964 8 H 2.093007 3.043176 2.768165 3.520063 2.452220 9 C 3.091638 3.544379 2.533710 3.451689 2.732800 10 H 3.544379 4.229231 2.854044 3.798587 2.620387 11 C 3.706532 3.905127 3.573002 4.484160 3.916182 12 H 4.495466 4.769582 4.446837 5.423007 4.618734 13 H 3.827006 3.720440 3.874697 4.653161 4.461737 14 C 2.533710 2.854044 1.552731 2.159452 2.170682 15 H 3.451689 3.798587 2.159452 2.412595 2.520988 16 H 2.732800 2.620387 2.170682 2.520988 3.060008 6 7 8 9 10 6 C 0.000000 7 H 1.073339 0.000000 8 H 1.074959 1.824843 0.000000 9 C 3.706532 4.495466 3.827006 0.000000 10 H 3.905127 4.769582 3.720440 1.077381 0.000000 11 C 4.211098 4.754052 4.480877 1.315816 2.072928 12 H 4.754052 5.210644 4.886267 2.091162 2.415798 13 H 4.480877 4.886267 4.973266 2.093007 3.043176 14 C 3.573002 4.446837 3.874697 1.507852 2.195435 15 H 4.484160 5.423007 4.653161 2.130691 2.526350 16 H 3.916182 4.618734 4.461737 2.139077 3.073613 11 12 13 14 15 11 C 0.000000 12 H 1.073339 0.000000 13 H 1.074959 1.824843 0.000000 14 C 2.506784 3.486724 2.768165 0.000000 15 H 3.202248 4.104262 3.520063 1.086723 0.000000 16 H 2.638165 3.708964 2.452220 1.084872 1.751667 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.5083362 2.2865230 1.8283458 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 219.3030202865 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= 9.01D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Year 3 Computational\Transition States\Tutorial\chair_irc_250.chk" B after Tr= 0.000000 0.000337 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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722847. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691556294 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= 9.15D-04 6.21D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.50D-06 4.80D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.14D-08 3.28D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.47D-10 2.64D-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 8.29D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000155482 -0.000387163 -0.000096848 2 1 -0.000027715 -0.000070427 -0.000336629 3 6 0.000017677 -0.000001017 0.000035839 4 1 -0.000015560 -0.000030891 0.000001188 5 1 0.000009202 0.000002253 0.000041453 6 6 0.000046113 0.000395803 -0.000036807 7 1 0.000014314 0.000008093 -0.000030334 8 1 0.000040585 0.000083349 0.000348216 9 6 -0.000155487 -0.000387162 0.000096848 10 1 0.000027715 -0.000070427 0.000336629 11 6 -0.000046109 0.000395803 0.000036807 12 1 -0.000014314 0.000008093 0.000030334 13 1 -0.000040584 0.000083349 -0.000348216 14 6 -0.000017677 -0.000001017 -0.000035839 15 1 0.000015559 -0.000030891 -0.000001188 16 1 -0.000009202 0.000002253 -0.000041453 ------------------------------------------------------------------- Cartesian Forces: Max 0.000395803 RMS 0.000157887 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 85 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000540 at pt 17 Maximum DWI gradient std dev = 0.505822273 at pt 260 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31827 NET REACTION COORDINATE UP TO THIS POINT = 13.33964 # OF POINTS ALONG THE PATH = 85 # 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 1.511568 -0.081111 0.306986 2 1 0 1.574123 -0.124394 1.381654 3 6 0 0.736177 1.088125 -0.245773 4 1 0 1.205981 2.014614 0.073660 5 1 0 0.755971 1.068943 -1.330328 6 6 0 2.086267 -1.016915 -0.417913 7 1 0 2.623393 -1.830590 0.030935 8 1 0 2.040945 -1.011031 -1.491921 9 6 0 -1.511569 -0.081093 -0.306986 10 1 0 -1.574124 -0.124375 -1.381654 11 6 0 -2.086279 -1.016892 0.417912 12 1 0 -2.623414 -1.830560 -0.030936 13 1 0 -2.040956 -1.011009 1.491920 14 6 0 -0.736165 1.088134 0.245774 15 1 0 -1.205957 2.014628 -0.073658 16 1 0 -0.755959 1.068950 1.330329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077356 0.000000 3 C 1.507941 2.195649 0.000000 4 H 2.130701 2.534114 1.086800 0.000000 5 H 2.138773 3.073804 1.084905 1.751567 0.000000 6 C 1.315860 2.072999 2.506705 3.194796 2.636853 7 H 2.091181 2.415888 3.486696 4.098351 3.707775 8 H 2.093098 3.043268 2.767988 3.507526 2.450217 9 C 3.084853 3.517793 2.534400 3.452818 2.740720 10 H 3.517793 4.188953 2.845676 3.797656 2.618393 11 C 3.719206 3.888945 3.582993 4.488598 3.935154 12 H 4.502537 4.746127 4.455528 5.427759 4.638510 13 H 3.858653 3.723847 3.890812 4.659234 4.484873 14 C 2.534400 2.845676 1.552228 2.158685 2.170469 15 H 3.452818 3.797656 2.158685 2.416433 2.514499 16 H 2.740720 2.618393 2.170469 2.514499 3.060234 6 7 8 9 10 6 C 0.000000 7 H 1.073328 0.000000 8 H 1.074980 1.824832 0.000000 9 C 3.719206 4.502537 3.858653 0.000000 10 H 3.888945 4.746127 3.723847 1.077356 0.000000 11 C 4.255438 4.795088 4.547689 1.315860 2.072999 12 H 4.795088 5.247172 4.956041 2.091181 2.415888 13 H 4.547689 4.956041 5.056206 2.093098 3.043268 14 C 3.582993 4.455528 3.890812 1.507941 2.195649 15 H 4.488598 5.427759 4.659234 2.130701 2.534114 16 H 3.935154 4.638510 4.484873 2.138773 3.073804 11 12 13 14 15 11 C 0.000000 12 H 1.073328 0.000000 13 H 1.074980 1.824832 0.000000 14 C 2.506705 3.486696 2.767988 0.000000 15 H 3.194796 4.098351 3.507526 1.086800 0.000000 16 H 2.636853 3.707775 2.450217 1.084905 1.751567 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.5611760 2.2615324 1.8176698 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 219.1574707450 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: "H:\Year 3 Computational\Transition States\Tutorial\chair_irc_250.chk" B after Tr= 0.000000 0.000342 0.000000 Rot= 1.000000 0.000000 0.000286 0.000000 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722877. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691601595 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=4698792. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.54D-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= 9.40D-04 6.26D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.92D-06 4.89D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.17D-08 3.40D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.49D-10 2.73D-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 8.36D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000168267 -0.000365374 -0.000099323 2 1 -0.000014834 -0.000058619 -0.000337131 3 6 0.000014848 0.000003375 0.000026137 4 1 -0.000015332 -0.000029732 -0.000001708 5 1 0.000007392 0.000000886 0.000040002 6 6 -0.000004398 0.000371188 -0.000011841 7 1 0.000011203 0.000007581 -0.000027751 8 1 0.000023609 0.000070693 0.000350040 9 6 -0.000168271 -0.000365372 0.000099323 10 1 0.000014833 -0.000058620 0.000337130 11 6 0.000004402 0.000371188 0.000011842 12 1 -0.000011203 0.000007581 0.000027751 13 1 -0.000023608 0.000070694 -0.000350041 14 6 -0.000014849 0.000003376 -0.000026138 15 1 0.000015331 -0.000029732 0.000001708 16 1 -0.000007392 0.000000886 -0.000040002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000371188 RMS 0.000152706 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 86 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000498 at pt 47 Maximum DWI gradient std dev = 0.573599711 at pt 338 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31827 NET REACTION COORDINATE UP TO THIS POINT = 13.65791 # OF POINTS ALONG THE PATH = 86 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001258 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -231.615185 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.07642 -13.65791 2 -0.07637 -13.33964 3 -0.07632 -13.02137 4 -0.07625 -12.70309 5 -0.07619 -12.38482 6 -0.07611 -12.06654 7 -0.07603 -11.74827 8 -0.07594 -11.43000 9 -0.07585 -11.11176 10 -0.07575 -10.79356 11 -0.07563 -10.47545 12 -0.07551 -10.15743 13 -0.07536 -9.83947 14 -0.07519 -9.52150 15 -0.07499 -9.20344 16 -0.07474 -8.88530 17 -0.07443 -8.56709 18 -0.07407 -8.24884 19 -0.07364 -7.93056 20 -0.07314 -7.61226 21 -0.07255 -7.29396 22 -0.07187 -6.97567 23 -0.07110 -6.65738 24 -0.07021 -6.33910 25 -0.06920 -6.02082 26 -0.06805 -5.70256 27 -0.06674 -5.38429 28 -0.06526 -5.06602 29 -0.06356 -4.74777 30 -0.06164 -4.42956 31 -0.05944 -4.11143 32 -0.05691 -3.79352 33 -0.05396 -3.47604 34 -0.05041 -3.15874 35 -0.04607 -2.84111 36 -0.04088 -2.52316 37 -0.03496 -2.20505 38 -0.02854 -1.88688 39 -0.02192 -1.56871 40 -0.01547 -1.25053 41 -0.00961 -0.93239 42 -0.00485 -0.61456 43 -0.00148 -0.29904 44 0.00000 0.00000 45 -0.00150 0.28346 46 -0.00466 0.59832 47 -0.00927 0.91608 48 -0.01502 1.23422 49 -0.02142 1.55240 50 -0.02802 1.87057 51 -0.03444 2.18874 52 -0.04037 2.50685 53 -0.04560 2.82481 54 -0.04999 3.14247 55 -0.05359 3.45981 56 -0.05659 3.77731 57 -0.05915 4.09521 58 -0.06139 4.41334 59 -0.06335 4.73155 60 -0.06507 5.04980 61 -0.06658 5.36806 62 -0.06790 5.68633 63 -0.06907 6.00460 64 -0.07010 6.32287 65 -0.07100 6.64115 66 -0.07178 6.95944 67 -0.07247 7.27774 68 -0.07307 7.59603 69 -0.07358 7.91433 70 -0.07402 8.23261 71 -0.07439 8.55087 72 -0.07470 8.86909 73 -0.07496 9.18724 74 -0.07517 9.50530 75 -0.07535 9.82328 76 -0.07549 10.14124 77 -0.07562 10.45925 78 -0.07573 10.77735 79 -0.07584 11.09554 80 -0.07593 11.41378 81 -0.07602 11.73204 82 -0.07610 12.05032 83 -0.07618 12.36859 84 -0.07625 12.68687 85 -0.07631 13.00514 86 -0.07637 13.32342 87 -0.07641 13.64169 -------------------------------------------------------------------------- Total number of points: 86 Total number of gradient calculations: 90 Total number of Hessian calculations: 87 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 1.511568 -0.081111 0.306986 2 1 0 1.574123 -0.124394 1.381654 3 6 0 0.736177 1.088125 -0.245773 4 1 0 1.205981 2.014614 0.073660 5 1 0 0.755971 1.068943 -1.330328 6 6 0 2.086267 -1.016915 -0.417913 7 1 0 2.623393 -1.830590 0.030935 8 1 0 2.040945 -1.011031 -1.491921 9 6 0 -1.511569 -0.081093 -0.306986 10 1 0 -1.574124 -0.124375 -1.381654 11 6 0 -2.086279 -1.016892 0.417912 12 1 0 -2.623414 -1.830560 -0.030936 13 1 0 -2.040956 -1.011009 1.491920 14 6 0 -0.736165 1.088134 0.245774 15 1 0 -1.205957 2.014628 -0.073658 16 1 0 -0.755959 1.068950 1.330329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077356 0.000000 3 C 1.507941 2.195649 0.000000 4 H 2.130701 2.534114 1.086800 0.000000 5 H 2.138773 3.073804 1.084905 1.751567 0.000000 6 C 1.315860 2.072999 2.506705 3.194796 2.636853 7 H 2.091181 2.415888 3.486696 4.098351 3.707775 8 H 2.093098 3.043268 2.767988 3.507526 2.450217 9 C 3.084853 3.517793 2.534400 3.452818 2.740720 10 H 3.517793 4.188953 2.845676 3.797656 2.618393 11 C 3.719206 3.888945 3.582993 4.488598 3.935154 12 H 4.502537 4.746127 4.455528 5.427759 4.638510 13 H 3.858653 3.723847 3.890812 4.659234 4.484873 14 C 2.534400 2.845676 1.552228 2.158685 2.170469 15 H 3.452818 3.797656 2.158685 2.416433 2.514499 16 H 2.740720 2.618393 2.170469 2.514499 3.060234 6 7 8 9 10 6 C 0.000000 7 H 1.073328 0.000000 8 H 1.074980 1.824832 0.000000 9 C 3.719206 4.502537 3.858653 0.000000 10 H 3.888945 4.746127 3.723847 1.077356 0.000000 11 C 4.255438 4.795088 4.547689 1.315860 2.072999 12 H 4.795088 5.247172 4.956041 2.091181 2.415888 13 H 4.547689 4.956041 5.056206 2.093098 3.043268 14 C 3.582993 4.455528 3.890812 1.507941 2.195649 15 H 4.488598 5.427759 4.659234 2.130701 2.534114 16 H 3.935154 4.638510 4.484873 2.138773 3.073804 11 12 13 14 15 11 C 0.000000 12 H 1.073328 0.000000 13 H 1.074980 1.824832 0.000000 14 C 2.506705 3.486696 2.767988 0.000000 15 H 3.194796 4.098351 3.507526 1.086800 0.000000 16 H 2.636853 3.707775 2.450217 1.084905 1.751567 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.5611760 2.2615324 1.8176698 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.16964 -11.16940 -11.16862 -11.16842 -11.15423 Alpha occ. eigenvalues -- -11.15423 -1.09883 -1.04762 -0.97672 -0.86522 Alpha occ. eigenvalues -- -0.75745 -0.75501 -0.64787 -0.63610 -0.60039 Alpha occ. eigenvalues -- -0.59568 -0.55560 -0.52040 -0.50169 -0.47266 Alpha occ. eigenvalues -- -0.46656 -0.36016 -0.35714 Alpha virt. eigenvalues -- 0.19285 0.19326 0.28422 0.28949 0.30620 Alpha virt. eigenvalues -- 0.32690 0.33146 0.35952 0.36245 0.37613 Alpha virt. eigenvalues -- 0.38427 0.38659 0.43731 0.50276 0.52780 Alpha virt. eigenvalues -- 0.59454 0.61905 0.84877 0.89901 0.93247 Alpha virt. eigenvalues -- 0.94392 0.94992 1.01852 1.02667 1.05396 Alpha virt. eigenvalues -- 1.08900 1.09175 1.11878 1.12263 1.14770 Alpha virt. eigenvalues -- 1.19775 1.22855 1.28106 1.30641 1.34594 Alpha virt. eigenvalues -- 1.34975 1.37122 1.40151 1.40354 1.44185 Alpha virt. eigenvalues -- 1.46273 1.48917 1.62449 1.62970 1.66525 Alpha virt. eigenvalues -- 1.71814 1.77707 1.97624 2.18383 2.27318 Alpha virt. eigenvalues -- 2.48366 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.267626 0.398233 0.268565 -0.048514 -0.050042 0.548446 2 H 0.398233 0.462258 -0.041340 -0.000399 0.002265 -0.040376 3 C 0.268565 -0.041340 5.459555 0.387647 0.391176 -0.078554 4 H -0.048514 -0.000399 0.387647 0.504397 -0.023286 0.000859 5 H -0.050042 0.002265 0.391176 -0.023286 0.500430 0.001901 6 C 0.548446 -0.040376 -0.078554 0.000859 0.001901 5.186096 7 H -0.051175 -0.002169 0.002622 -0.000063 0.000054 0.396286 8 H -0.054791 0.002327 -0.001997 0.000068 0.002352 0.399837 9 C 0.001197 0.000148 -0.091537 0.003916 -0.001463 0.000802 10 H 0.000148 0.000013 -0.000236 -0.000031 0.001938 0.000030 11 C 0.000802 0.000030 0.000754 -0.000048 0.000111 -0.000025 12 H 0.000007 0.000000 -0.000071 0.000001 0.000000 0.000008 13 H 0.000054 0.000032 -0.000005 0.000000 0.000005 0.000001 14 C -0.091537 -0.000236 0.246910 -0.044779 -0.041263 0.000754 15 H 0.003916 -0.000031 -0.044779 -0.001519 -0.001035 -0.000048 16 H -0.001463 0.001938 -0.041263 -0.001035 0.002896 0.000111 7 8 9 10 11 12 1 C -0.051175 -0.054791 0.001197 0.000148 0.000802 0.000007 2 H -0.002169 0.002327 0.000148 0.000013 0.000030 0.000000 3 C 0.002622 -0.001997 -0.091537 -0.000236 0.000754 -0.000071 4 H -0.000063 0.000068 0.003916 -0.000031 -0.000048 0.000001 5 H 0.000054 0.002352 -0.001463 0.001938 0.000111 0.000000 6 C 0.396286 0.399837 0.000802 0.000030 -0.000025 0.000008 7 H 0.467627 -0.021813 0.000007 0.000000 0.000008 0.000000 8 H -0.021813 0.471613 0.000054 0.000032 0.000001 0.000000 9 C 0.000007 0.000054 5.267626 0.398233 0.548446 -0.051175 10 H 0.000000 0.000032 0.398233 0.462258 -0.040376 -0.002169 11 C 0.000008 0.000001 0.548446 -0.040376 5.186096 0.396286 12 H 0.000000 0.000000 -0.051175 -0.002169 0.396286 0.467627 13 H 0.000000 0.000000 -0.054791 0.002327 0.399837 -0.021813 14 C -0.000071 -0.000005 0.268565 -0.041340 -0.078554 0.002622 15 H 0.000001 0.000000 -0.048514 -0.000399 0.000859 -0.000063 16 H 0.000000 0.000005 -0.050042 0.002265 0.001901 0.000054 13 14 15 16 1 C 0.000054 -0.091537 0.003916 -0.001463 2 H 0.000032 -0.000236 -0.000031 0.001938 3 C -0.000005 0.246910 -0.044779 -0.041263 4 H 0.000000 -0.044779 -0.001519 -0.001035 5 H 0.000005 -0.041263 -0.001035 0.002896 6 C 0.000001 0.000754 -0.000048 0.000111 7 H 0.000000 -0.000071 0.000001 0.000000 8 H 0.000000 -0.000005 0.000000 0.000005 9 C -0.054791 0.268565 -0.048514 -0.050042 10 H 0.002327 -0.041340 -0.000399 0.002265 11 C 0.399837 -0.078554 0.000859 0.001901 12 H -0.021813 0.002622 -0.000063 0.000054 13 H 0.471613 -0.001997 0.000068 0.002352 14 C -0.001997 5.459555 0.387647 0.391176 15 H 0.000068 0.387647 0.504397 -0.023286 16 H 0.002352 0.391176 -0.023286 0.500430 Mulliken charges: 1 1 C -0.191472 2 H 0.217305 3 C -0.457448 4 H 0.222786 5 H 0.213959 6 C -0.416129 7 H 0.208683 8 H 0.202316 9 C -0.191472 10 H 0.217305 11 C -0.416129 12 H 0.208683 13 H 0.202316 14 C -0.457448 15 H 0.222786 16 H 0.213959 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.025833 3 C -0.020704 6 C -0.005129 9 C 0.025833 11 C -0.005129 14 C -0.020704 APT charges: 1 1 C -0.479114 2 H 0.420961 3 C -0.914571 4 H 0.501236 5 H 0.382491 6 C -0.904427 7 H 0.595950 8 H 0.397474 9 C -0.479114 10 H 0.420961 11 C -0.904427 12 H 0.595950 13 H 0.397474 14 C -0.914571 15 H 0.501236 16 H 0.382491 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.058153 3 C -0.030844 6 C 0.088997 9 C -0.058153 11 C 0.088997 14 C -0.030844 Electronic spatial extent (au): = 725.4711 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.3659 Z= 0.0000 Tot= 0.3659 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.9507 YY= -38.2265 ZZ= -36.2913 XY= 0.0000 XZ= 0.4039 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1279 YY= 0.5963 ZZ= 2.5316 XY= 0.0000 XZ= 0.4039 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0001 YYY= 0.6515 ZZZ= 0.0000 XYY= 0.0001 XXY= -7.8180 XXZ= 0.0000 XZZ= 0.0000 YZZ= -1.1205 YYZ= 0.0000 XYZ= 0.7717 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -686.5136 YYYY= -257.5664 ZZZZ= -97.8824 XXXY= 0.0016 XXXZ= 31.4837 YYYX= 0.0008 YYYZ= -0.0002 ZZZX= 24.1763 ZZZY= -0.0002 XXYY= -132.5563 XXZZ= -117.9114 YYZZ= -62.4574 XXYZ= -0.0001 YYXZ= 10.4945 ZZXY= 0.0003 N-N= 2.191574707450D+02 E-N=-9.765739028286D+02 KE= 2.312750201780D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 37.036 0.000 52.217 -5.156 0.000 51.918 This type of calculation cannot be archived. We find comfort among those who agree with us -- growth among those who don't. -- Frank A. Clark Job cpu time: 0 days 0 hours 9 minutes 10.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Wed Oct 21 13:45:08 2015.