Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8052. 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 22-Jan-2016 ****************************************** %chk=H:\Transition structures experiment\OTCABTS(f)iii.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(forward,maxpoints=50,calcfc) hf/3-21g geom=connectivity integra l=grid=ultrafine ---------------------------------------------------------------------- 1/10=4,18=10,22=1,38=1,42=50,44=3,57=2/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/10=4,18=10,22=1,42=50,44=3/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2,75=-5,140=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,18=20,25=1/1,2,3,16; 1/18=10,22=1,42=50,44=3/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/5=20,9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.41266 -0.00208 0.2777 H -1.80376 -0.00224 1.27996 C -0.97492 -1.20764 -0.2563 H -1.29732 -2.12758 0.19928 H -0.8218 -1.27906 -1.31724 C -0.97913 1.20449 -0.25711 H -0.82577 1.27618 -1.3179 H -1.3041 2.12374 0.19795 C 1.4128 0.00237 -0.27766 H 1.80435 0.00325 -1.27973 C 0.9789 -1.20464 0.25628 H 1.30376 -2.12381 -0.1995 H 0.82507 -1.27728 1.31694 C 0.97516 1.20751 0.25711 H 0.82109 1.27874 1.31786 H 1.29675 2.12799 -0.1979 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Rxn path following direction = Forward Maximum points per path = 50 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = All updating 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 -1.412659 -0.002082 0.277702 2 1 0 -1.803757 -0.002242 1.279965 3 6 0 -0.974923 -1.207644 -0.256296 4 1 0 -1.297318 -2.127584 0.199280 5 1 0 -0.821805 -1.279065 -1.317244 6 6 0 -0.979130 1.204490 -0.257110 7 1 0 -0.825775 1.276180 -1.317901 8 1 0 -1.304100 2.123743 0.197953 9 6 0 1.412796 0.002372 -0.277664 10 1 0 1.804351 0.003253 -1.279729 11 6 0 0.978900 -1.204638 0.256279 12 1 0 1.303760 -2.123806 -0.199499 13 1 0 0.825072 -1.277278 1.316945 14 6 0 0.975159 1.207507 0.257112 15 1 0 0.821085 1.278736 1.317856 16 1 0 1.296754 2.127985 -0.197897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075867 0.000000 3 C 1.389297 2.121334 0.000000 4 H 2.130073 2.437507 1.076001 0.000000 5 H 2.126887 3.056142 1.074317 1.801650 0.000000 6 C 1.389168 2.121040 2.412138 3.378203 2.704936 7 H 2.127049 3.056095 2.705297 3.756301 2.555248 8 H 2.130088 2.437257 3.378289 4.251333 3.756000 9 C 2.879522 3.573855 2.676901 3.479785 2.777814 10 H 3.574181 4.423857 3.199695 4.043301 2.922746 11 C 2.676967 3.199511 2.019942 2.456877 2.392499 12 H 3.479708 4.043082 2.456619 2.631472 2.545775 13 H 2.777335 2.921956 2.391635 2.544943 3.106631 14 C 2.676790 3.198765 3.146325 4.036128 3.448292 15 H 2.777054 2.920982 3.447562 4.164356 4.023082 16 H 3.479123 4.041672 4.036130 4.999683 4.165239 6 7 8 9 10 6 C 0.000000 7 H 1.074214 0.000000 8 H 1.075971 1.801380 0.000000 9 C 2.677092 2.777747 3.479648 0.000000 10 H 3.199451 2.922219 4.042585 1.075849 0.000000 11 C 3.146641 3.448094 4.036535 1.389329 2.121247 12 H 4.036392 4.164811 5.000057 2.130406 2.437595 13 H 3.448473 4.023414 4.165628 2.127370 3.056381 14 C 2.020811 2.393480 2.457236 1.389195 2.121242 15 H 2.393074 3.107953 2.546494 2.127184 3.056324 16 H 2.456827 2.546588 2.630809 2.130272 2.437725 11 12 13 14 15 11 C 0.000000 12 H 1.076168 0.000000 13 H 1.074222 1.801487 0.000000 14 C 2.412148 3.378479 2.705537 0.000000 15 H 2.705365 3.756679 2.556017 1.074239 0.000000 16 H 3.378414 4.251797 3.756733 1.075982 1.801386 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): 4.5912431 4.0332659 2.4716568 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7600414891 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619322087 A.U. after 11 cycles NFock= 11 Conv=0.63D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700965. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.97D-02 1.25D-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= 3.91D-03 2.17D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.85D-05 1.79D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.87D-07 1.20D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.34D-09 7.78D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.60D-12 4.89D-07. 31 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.96D-14 2.75D-08. InvSVY: IOpt=1 It= 1 EMax= 5.27D-16 Solved reduced A of dimension 301 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.17063 -11.17001 -11.16993 -11.16972 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10056 -1.03229 -0.95521 -0.87203 Alpha occ. eigenvalues -- -0.76460 -0.74765 -0.65470 -0.63082 -0.60680 Alpha occ. eigenvalues -- -0.57220 -0.52886 -0.50791 -0.50762 -0.50297 Alpha occ. eigenvalues -- -0.47897 -0.33718 -0.28106 Alpha virt. eigenvalues -- 0.14410 0.20682 0.28002 0.28796 0.30974 Alpha virt. eigenvalues -- 0.32779 0.33096 0.34107 0.37757 0.38022 Alpha virt. eigenvalues -- 0.38456 0.38823 0.41870 0.53026 0.53982 Alpha virt. eigenvalues -- 0.57308 0.57350 0.88000 0.88847 0.89360 Alpha virt. eigenvalues -- 0.93602 0.97949 0.98259 1.06970 1.07132 Alpha virt. eigenvalues -- 1.07492 1.09172 1.12112 1.14699 1.20029 Alpha virt. eigenvalues -- 1.26124 1.28948 1.29566 1.31543 1.33171 Alpha virt. eigenvalues -- 1.34285 1.38373 1.40625 1.41955 1.43375 Alpha virt. eigenvalues -- 1.45968 1.48847 1.61253 1.62721 1.67690 Alpha virt. eigenvalues -- 1.77705 1.95849 2.00054 2.28249 2.30800 Alpha virt. eigenvalues -- 2.75431 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303759 0.407682 0.438193 -0.044481 -0.049803 0.438621 2 H 0.407682 0.468848 -0.042388 -0.002381 0.002279 -0.042419 3 C 0.438193 -0.042388 5.373415 0.387650 0.397060 -0.112935 4 H -0.044481 -0.002381 0.387650 0.471792 -0.024057 0.003390 5 H -0.049803 0.002279 0.397060 -0.024057 0.474513 0.000549 6 C 0.438621 -0.042419 -0.112935 0.003390 0.000549 5.373103 7 H -0.049766 0.002278 0.000546 -0.000042 0.001861 0.397069 8 H -0.044480 -0.002383 0.003389 -0.000062 -0.000042 0.387636 9 C -0.052600 0.000009 -0.055824 0.001083 -0.006370 -0.055747 10 H 0.000009 0.000004 0.000217 -0.000016 0.000397 0.000215 11 C -0.055800 0.000218 0.093622 -0.010593 -0.021005 -0.018468 12 H 0.001084 -0.000016 -0.010593 -0.000291 -0.000565 0.000187 13 H -0.006381 0.000398 -0.021053 -0.000565 0.000960 0.000461 14 C -0.055791 0.000215 -0.018484 0.000188 0.000461 0.093160 15 H -0.006386 0.000398 0.000460 -0.000011 -0.000005 -0.020950 16 H 0.001082 -0.000016 0.000187 0.000000 -0.000011 -0.010557 7 8 9 10 11 12 1 C -0.049766 -0.044480 -0.052600 0.000009 -0.055800 0.001084 2 H 0.002278 -0.002383 0.000009 0.000004 0.000218 -0.000016 3 C 0.000546 0.003389 -0.055824 0.000217 0.093622 -0.010593 4 H -0.000042 -0.000062 0.001083 -0.000016 -0.010593 -0.000291 5 H 0.001861 -0.000042 -0.006370 0.000397 -0.021005 -0.000565 6 C 0.397069 0.387636 -0.055747 0.000215 -0.018468 0.000187 7 H 0.474440 -0.024093 -0.006372 0.000397 0.000459 -0.000011 8 H -0.024093 0.471774 0.001081 -0.000016 0.000187 0.000000 9 C -0.006372 0.001081 5.303612 0.407689 0.438256 -0.044451 10 H 0.000397 -0.000016 0.407689 0.468737 -0.042387 -0.002379 11 C 0.000459 0.000187 0.438256 -0.042387 5.373175 0.387624 12 H -0.000011 0.000000 -0.044451 -0.002379 0.387624 0.471825 13 H -0.000005 -0.000011 -0.049714 0.002275 0.397053 -0.024081 14 C -0.020924 -0.010547 0.438647 -0.042371 -0.112924 0.003387 15 H 0.000954 -0.000559 -0.049752 0.002275 0.000550 -0.000042 16 H -0.000560 -0.000293 -0.044456 -0.002379 0.003387 -0.000062 13 14 15 16 1 C -0.006381 -0.055791 -0.006386 0.001082 2 H 0.000398 0.000215 0.000398 -0.000016 3 C -0.021053 -0.018484 0.000460 0.000187 4 H -0.000565 0.000188 -0.000011 0.000000 5 H 0.000960 0.000461 -0.000005 -0.000011 6 C 0.000461 0.093160 -0.020950 -0.010557 7 H -0.000005 -0.020924 0.000954 -0.000560 8 H -0.000011 -0.010547 -0.000559 -0.000293 9 C -0.049714 0.438647 -0.049752 -0.044456 10 H 0.002275 -0.042371 0.002275 -0.002379 11 C 0.397053 -0.112924 0.000550 0.003387 12 H -0.024081 0.003387 -0.000042 -0.000062 13 H 0.474439 0.000559 0.001856 -0.000042 14 C 0.000559 5.372987 0.397082 0.387624 15 H 0.001856 0.397082 0.474422 -0.024092 16 H -0.000042 0.387624 -0.024092 0.471742 Mulliken charges: 1 1 C -0.224943 2 H 0.207274 3 C -0.433464 4 H 0.218396 5 H 0.223777 6 C -0.433315 7 H 0.223767 8 H 0.218419 9 C -0.225092 10 H 0.207333 11 C -0.433356 12 H 0.218382 13 H 0.223850 14 C -0.433270 15 H 0.223798 16 H 0.218445 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017669 3 C 0.008709 6 C 0.008870 9 C -0.017759 11 C 0.008876 14 C 0.008973 APT charges: 1 1 C -0.373123 2 H 0.467226 3 C -0.980549 4 H 0.531881 5 H 0.401440 6 C -0.980348 7 H 0.401669 8 H 0.531892 9 C -0.373704 10 H 0.467430 11 C -0.980355 12 H 0.531833 13 H 0.401523 14 C -0.980278 15 H 0.401622 16 H 0.531840 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.094103 3 C -0.047227 6 C -0.046787 9 C 0.093726 11 C -0.046999 14 C -0.046816 Electronic spatial extent (au): = 569.8870 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0008 Y= 0.0013 Z= 0.0001 Tot= 0.0015 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3772 YY= -35.6430 ZZ= -36.8756 XY= -0.0144 XZ= -2.0209 YZ= -0.0040 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4119 YY= 3.3223 ZZ= 2.0897 XY= -0.0144 XZ= -2.0209 YZ= -0.0040 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0007 YYY= 0.0115 ZZZ= -0.0001 XYY= -0.0019 XXY= 0.0013 XXZ= -0.0054 XZZ= -0.0018 YZZ= 0.0013 YYZ= 0.0022 XYZ= 0.0036 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.7103 YYYY= -308.1828 ZZZZ= -86.4983 XXXY= -0.0988 XXXZ= -13.2165 YYYX= -0.0302 YYYZ= -0.0239 ZZZX= -2.6441 ZZZY= -0.0060 XXYY= -111.4910 XXZZ= -73.4641 YYZZ= -68.8222 XXYZ= -0.0069 YYXZ= -4.0210 ZZXY= -0.0037 N-N= 2.317600414891D+02 E-N=-1.001860757737D+03 KE= 2.312268086308D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 63.883 -0.013 69.180 -7.396 -0.013 45.885 Calling FoFJK, ICntrl= 100147 FMM=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 0.000103617 0.000087568 0.000159126 2 1 -0.000018960 -0.000018119 -0.000009138 3 6 -0.000010335 -0.000045634 -0.000129417 4 1 0.000021067 -0.000011830 -0.000020231 5 1 0.000045503 -0.000059386 0.000047356 6 6 -0.000149359 0.000001079 0.000023934 7 1 0.000115807 0.000010528 -0.000012308 8 1 -0.000002525 0.000014032 0.000016930 9 6 -0.000106304 0.000051451 -0.000065356 10 1 0.000006701 0.000009732 0.000002227 11 6 -0.000087857 -0.000205340 -0.000038296 12 1 -0.000004590 0.000119474 0.000053737 13 1 0.000021668 0.000015291 0.000028730 14 6 0.000096826 0.000044656 -0.000039210 15 1 -0.000076432 -0.000003287 -0.000007738 16 1 0.000045173 -0.000010215 -0.000010347 ------------------------------------------------------------------- Cartesian Forces: Max 0.000205340 RMS 0.000067517 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.3145 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.412654 -0.009023 0.277704 2 1 0 -1.803752 -0.005132 1.279968 3 6 0 -0.997714 -1.204196 -0.259512 4 1 0 -1.297213 -2.128706 0.201453 5 1 0 -0.811289 -1.276651 -1.314472 6 6 0 -0.956351 1.208007 -0.253877 7 1 0 -0.836287 1.278569 -1.320668 8 1 0 -1.304191 2.122622 0.195802 9 6 0 1.412810 -0.004568 -0.277666 10 1 0 1.804368 0.000368 -1.279726 11 6 0 1.001679 -1.201117 0.259496 12 1 0 1.303688 -2.124911 -0.201664 13 1 0 0.814513 -1.274887 1.314142 14 6 0 0.952373 1.210956 0.253878 15 1 0 0.831592 1.281168 1.320635 16 1 0 1.296873 2.126874 -0.195739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075874 0.000000 3 C 1.374487 2.111268 0.000000 4 H 2.124193 2.435024 1.075596 0.000000 5 H 2.122156 3.054973 1.073752 1.805588 0.000000 6 C 1.404263 2.131309 2.412565 3.384844 2.705444 7 H 2.131874 3.057316 2.704853 3.760163 2.555349 8 H 2.135974 2.439736 3.371789 4.251338 3.752191 9 C 2.879531 3.573863 2.692594 3.476455 2.764015 10 H 3.574200 4.423866 3.216127 4.043099 2.910953 11 C 2.692661 3.215927 2.065660 2.479656 2.402069 12 H 3.476390 4.042880 2.479418 2.631959 2.535945 13 H 2.763492 2.910113 2.401156 2.535049 3.090768 14 C 2.661253 3.182445 3.146326 4.027000 3.429054 15 H 2.790867 2.932791 3.467025 4.172724 4.023094 16 H 3.482491 4.041911 4.045396 4.999701 4.156909 6 7 8 9 10 6 C 0.000000 7 H 1.075842 0.000000 8 H 1.076905 1.797510 0.000000 9 C 2.661546 2.791546 3.482988 0.000000 10 H 3.183132 2.934029 4.042807 1.075856 0.000000 11 C 3.146635 3.467546 4.045780 1.374518 2.111180 12 H 4.027263 4.173168 5.000055 2.124508 2.435099 13 H 3.429199 4.023369 4.157241 2.122621 3.055199 14 C 1.975108 2.383919 2.434459 1.404293 2.131516 15 H 2.383523 3.123828 2.556337 2.132017 3.057551 16 H 2.434074 2.556454 2.630373 2.136165 2.440206 11 12 13 14 15 11 C 0.000000 12 H 1.075766 0.000000 13 H 1.073663 1.805409 0.000000 14 C 2.412583 3.385106 2.706026 0.000000 15 H 2.704938 3.760538 2.556120 1.075866 0.000000 16 H 3.371929 4.251794 3.752918 1.076913 1.797525 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): 4.5911690 4.0324367 2.4713272 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7589019288 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Transition structures experiment\OTCABTS(f)iii.chk" B after Tr= 0.000001 -0.000012 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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724551. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.620528046 A.U. after 10 cycles NFock= 10 Conv=0.78D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=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 0.000046325 -0.003471899 0.000512805 2 1 -0.000068571 -0.000152148 -0.000023732 3 6 -0.012569544 0.001162359 -0.002318059 4 1 -0.000036635 0.000077925 -0.000009207 5 1 0.000538246 0.000101302 0.000542932 6 6 0.012529615 0.002359158 0.001574671 7 1 -0.000282669 0.000077785 0.000241342 8 1 0.000001809 -0.000179833 -0.000148234 9 6 -0.000039497 -0.003506834 -0.000418739 10 1 0.000057399 -0.000123734 0.000017145 11 6 0.012465775 0.001043606 0.002152392 12 1 0.000054965 0.000209618 0.000042812 13 1 -0.000472555 0.000175169 -0.000469524 14 6 -0.012589207 0.002365761 -0.001590964 15 1 0.000322110 0.000065601 -0.000260820 16 1 0.000042434 -0.000203834 0.000155180 ------------------------------------------------------------------- Cartesian Forces: Max 0.012589207 RMS 0.003774632 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 = 0.000006177 at pt 1 Maximum DWI gradient std dev = 0.062344572 at pt 1 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 = 0.31439 NET REACTION COORDINATE UP TO THIS POINT = 0.31439 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.412476 -0.015657 0.278140 2 1 0 -1.805422 -0.008054 1.279625 3 6 0 -1.020595 -1.201430 -0.262915 4 1 0 -1.298993 -2.129819 0.202651 5 1 0 -0.799625 -1.274454 -1.310724 6 6 0 -0.933489 1.211880 -0.250457 7 1 0 -0.843770 1.280766 -1.321916 8 1 0 -1.304683 2.121482 0.193325 9 6 0 1.412602 -0.011201 -0.278059 10 1 0 1.805807 -0.002297 -1.279434 11 6 0 1.024448 -1.198277 0.262842 12 1 0 1.305883 -2.125693 -0.202800 13 1 0 0.803519 -1.272137 1.310555 14 6 0 0.929508 1.214786 0.250452 15 1 0 0.839425 1.283387 1.321917 16 1 0 1.297882 2.125601 -0.193240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075843 0.000000 3 C 1.361017 2.102268 0.000000 4 H 2.118551 2.432742 1.075250 0.000000 5 H 2.117697 3.053736 1.073342 1.808679 0.000000 6 C 1.419750 2.142348 2.414914 3.392028 2.706278 7 H 2.136426 3.058406 2.704450 3.763459 2.555626 8 H 2.141536 2.442480 3.366096 4.251315 3.748283 9 C 2.879313 3.575202 2.708750 3.474532 2.748846 10 H 3.575410 4.426035 3.234158 4.045084 2.899593 11 C 2.708768 3.233983 2.111548 2.503951 2.410220 12 H 3.474627 4.045022 2.504072 2.636244 2.526909 13 H 2.748683 2.899213 2.410021 2.526584 3.072650 14 C 2.645684 3.167708 3.147149 4.019314 3.409324 15 H 2.801436 2.943607 3.485066 4.180378 4.019930 16 H 3.486147 4.043799 4.055777 5.000908 4.148334 6 7 8 9 10 6 C 0.000000 7 H 1.077414 0.000000 8 H 1.078009 1.793098 0.000000 9 C 2.645909 2.801791 3.486285 0.000000 10 H 3.168085 2.944200 4.044083 1.075844 0.000000 11 C 3.147357 3.485306 4.055920 1.361025 2.102262 12 H 4.019509 4.180598 5.001047 2.118521 2.432668 13 H 3.409442 4.020048 4.148418 2.117696 3.053705 14 C 1.929164 2.370909 2.411840 1.419771 2.142368 15 H 2.370801 3.134168 2.563849 2.136449 3.058415 16 H 2.411883 2.564046 2.631121 2.141559 2.442489 11 12 13 14 15 11 C 0.000000 12 H 1.075234 0.000000 13 H 1.073297 1.808638 0.000000 14 C 2.414963 3.392035 2.706378 0.000000 15 H 2.704539 3.763533 2.555802 1.077432 0.000000 16 H 3.366147 4.251312 3.748388 1.078028 1.793100 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): 4.5889311 4.0303258 2.4696829 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7433983848 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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:\Transition structures experiment\OTCABTS(f)iii.chk" B after Tr= 0.000035 -0.000011 0.000005 Rot= 1.000000 0.000002 0.000050 -0.000003 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724521. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.623930314 A.U. after 11 cycles NFock= 11 Conv=0.37D-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 Calling FoFJK, ICntrl= 2147 FMM=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 -0.000048160 -0.005379800 0.000880153 2 1 -0.000163167 -0.000221389 -0.000041767 3 6 -0.022565251 0.001373108 -0.004384230 4 1 -0.000351574 0.000141187 -0.000060912 5 1 0.000780235 0.000293183 0.001041020 6 6 0.022840757 0.004070183 0.003156527 7 1 -0.000498095 0.000105754 0.000497758 8 1 0.000125408 -0.000397973 -0.000297981 9 6 0.000048134 -0.005366799 -0.000887989 10 1 0.000158172 -0.000219680 0.000040960 11 6 0.022554467 0.001469932 0.004357646 12 1 0.000354116 0.000129893 0.000057754 13 1 -0.000781023 0.000290074 -0.001008991 14 6 -0.022829282 0.004016294 -0.003142237 15 1 0.000502617 0.000106322 -0.000509229 16 1 -0.000127354 -0.000410289 0.000301519 ------------------------------------------------------------------- Cartesian Forces: Max 0.022840757 RMS 0.006801316 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 = 0.000021972 at pt 49 Maximum DWI gradient std dev = 0.047721085 at pt 27 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 = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 0.62870 # 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 -1.412394 -0.021309 0.278878 2 1 0 -1.807961 -0.010266 1.279241 3 6 0 -1.043544 -1.199605 -0.266603 4 1 0 -1.304722 -2.130595 0.202539 5 1 0 -0.789273 -1.271729 -1.306122 6 6 0 -0.910371 1.215703 -0.246805 7 1 0 -0.848929 1.282436 -1.321572 8 1 0 -1.303645 2.120009 0.190945 9 6 0 1.412527 -0.016844 -0.278804 10 1 0 1.808294 -0.004490 -1.279072 11 6 0 1.047388 -1.196371 0.266529 12 1 0 1.311601 -2.126483 -0.202683 13 1 0 0.793189 -1.269444 1.306014 14 6 0 0.906395 1.218542 0.246808 15 1 0 0.844611 1.285069 1.321561 16 1 0 1.296829 2.124103 -0.190869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075789 0.000000 3 C 1.349808 2.094874 0.000000 4 H 2.113411 2.430706 1.074733 0.000000 5 H 2.112831 3.051740 1.072593 1.810910 0.000000 6 C 1.434772 2.153483 2.419058 3.399285 2.706315 7 H 2.139786 3.058603 2.703953 3.765560 2.554909 8 H 2.145881 2.444749 3.361077 4.250620 3.742950 9 C 2.879446 3.577582 2.726051 3.476072 2.734601 10 H 3.577754 4.429706 3.253670 4.050477 2.890326 11 C 2.726069 3.253529 2.157831 2.531658 2.419139 12 H 3.476177 4.050450 2.531777 2.647522 2.522272 13 H 2.734492 2.890022 2.419006 2.521998 3.054087 14 C 2.629647 3.153350 3.148537 4.013442 3.389444 15 H 2.808538 2.952257 3.501571 4.187912 4.013915 16 H 3.487599 4.044314 4.065724 5.002528 4.138513 6 7 8 9 10 6 C 0.000000 7 H 1.078588 0.000000 8 H 1.078915 1.787737 0.000000 9 C 2.629839 2.808856 3.487749 0.000000 10 H 3.153662 2.952764 4.044577 1.075788 0.000000 11 C 3.148720 3.501795 4.065888 1.349815 2.094861 12 H 4.013641 4.188142 5.002714 2.113423 2.430673 13 H 3.389590 4.014081 4.138657 2.112873 3.051756 14 C 1.882631 2.354795 2.387476 1.434788 2.153494 15 H 2.354686 3.139146 2.567181 2.139785 3.058585 16 H 2.387477 2.567327 2.628357 2.145873 2.444727 11 12 13 14 15 11 C 0.000000 12 H 1.074745 0.000000 13 H 1.072606 1.810920 0.000000 14 C 2.419106 3.399327 2.706438 0.000000 15 H 2.704026 3.765646 2.555078 1.078582 0.000000 16 H 3.361098 4.250628 3.743056 1.078906 1.787714 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): 4.5851379 4.0263613 2.4667149 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7169489495 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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:\Transition structures experiment\OTCABTS(f)iii.chk" B after Tr= -0.000001 -0.000004 0.000000 Rot= 1.000000 0.000000 0.000069 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724465. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.628915888 A.U. after 11 cycles NFock= 11 Conv=0.34D-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 Calling FoFJK, ICntrl= 2147 FMM=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 0.000081745 -0.005672144 0.001299133 2 1 -0.000310209 -0.000212996 -0.000062769 3 6 -0.029120132 0.001212387 -0.005784045 4 1 -0.000905012 -0.000004042 -0.000150432 5 1 0.000859716 0.000312637 0.001125849 6 6 0.029316730 0.004626697 0.004652071 7 1 -0.000328527 0.000130783 0.000537014 8 1 0.000326544 -0.000408137 -0.000307387 9 6 -0.000079755 -0.005666627 -0.001307480 10 1 0.000306902 -0.000210811 0.000060072 11 6 0.029106782 0.001305718 0.005794193 12 1 0.000904905 0.000006406 0.000154130 13 1 -0.000853914 0.000313500 -0.001136377 14 6 -0.029317794 0.004536993 -0.004647615 15 1 0.000332200 0.000133202 -0.000531419 16 1 -0.000320182 -0.000403566 0.000305062 ------------------------------------------------------------------- Cartesian Forces: Max 0.029317794 RMS 0.008714291 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 = 0.000038707 at pt 36 Maximum DWI gradient std dev = 0.035541217 at pt 28 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 = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 0.94301 # 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 -1.412240 -0.025797 0.279867 2 1 0 -1.811438 -0.011711 1.278689 3 6 0 -1.066688 -1.198560 -0.270658 4 1 0 -1.314983 -2.131393 0.200936 5 1 0 -0.780738 -1.269326 -1.301361 6 6 0 -0.887247 1.219142 -0.242820 7 1 0 -0.850858 1.283751 -1.319882 8 1 0 -1.300354 2.118440 0.189050 9 6 0 1.412374 -0.021328 -0.279801 10 1 0 1.811739 -0.005914 -1.278537 11 6 0 1.070522 -1.195246 0.270586 12 1 0 1.321878 -2.127229 -0.201072 13 1 0 0.784687 -1.267045 1.301245 14 6 0 0.883272 1.221913 0.242827 15 1 0 0.846578 1.286400 1.319888 16 1 0 1.293578 2.122531 -0.188972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075734 0.000000 3 C 1.340842 2.088956 0.000000 4 H 2.109318 2.429212 1.074351 0.000000 5 H 2.108421 3.049688 1.071972 1.812588 0.000000 6 C 1.448686 2.164283 2.424511 3.406752 2.706348 7 H 2.142256 3.058351 2.703575 3.767162 2.554106 8 H 2.149074 2.446644 3.356847 4.249875 3.737417 9 C 2.879529 3.580774 2.744395 3.481660 2.722282 10 H 3.580929 4.434732 3.274685 4.059912 2.884036 11 C 2.744413 3.274557 2.204682 2.563563 2.429747 12 H 3.481769 4.059898 2.563691 2.667332 2.523416 13 H 2.722204 2.883788 2.429641 2.523170 3.037123 14 C 2.612954 3.139475 3.150349 4.009831 3.370418 15 H 2.811718 2.958351 3.516453 4.195915 4.006350 16 H 3.486627 4.043531 4.075189 5.005246 4.128545 6 7 8 9 10 6 C 0.000000 7 H 1.079611 0.000000 8 H 1.079772 1.782030 0.000000 9 C 2.613119 2.811978 3.486735 0.000000 10 H 3.139744 2.958778 4.043737 1.075734 0.000000 11 C 3.150510 3.516635 4.075319 1.340848 2.088946 12 H 4.010009 4.196105 5.005397 2.109314 2.429171 13 H 3.370553 4.006479 4.128666 2.108437 3.049682 14 C 1.835920 2.335186 2.361118 1.448702 2.164291 15 H 2.335109 3.138421 2.565230 2.142261 3.058336 16 H 2.361146 2.565369 2.621336 2.149068 2.446614 11 12 13 14 15 11 C 0.000000 12 H 1.074352 0.000000 13 H 1.071967 1.812580 0.000000 14 C 2.424560 3.406783 2.706452 0.000000 15 H 2.703655 3.767239 2.554263 1.079614 0.000000 16 H 3.356872 4.249871 3.737505 1.079775 1.782017 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): 4.5805961 4.0202899 2.4626441 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6823676548 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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:\Transition structures experiment\OTCABTS(f)iii.chk" B after Tr= 0.000002 -0.000002 0.000000 Rot= 1.000000 0.000000 0.000093 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724492. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.634783151 A.U. after 11 cycles NFock= 11 Conv=0.30D-08 -V/T= 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=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 0.000288434 -0.004828253 0.001667979 2 1 -0.000456400 -0.000118481 -0.000086342 3 6 -0.032307410 0.000651264 -0.006682857 4 1 -0.001611579 -0.000116721 -0.000308668 5 1 0.000703755 0.000261837 0.001111083 6 6 0.031976734 0.004366024 0.005672948 7 1 0.000023740 0.000118717 0.000536901 8 1 0.000590870 -0.000347578 -0.000247100 9 6 -0.000287434 -0.004823754 -0.001676834 10 1 0.000452857 -0.000116247 0.000084420 11 6 0.032303238 0.000762402 0.006684042 12 1 0.001612201 -0.000111587 0.000309077 13 1 -0.000704684 0.000260923 -0.001108895 14 6 -0.031972329 0.004272699 -0.005665663 15 1 -0.000021586 0.000118903 -0.000537106 16 1 -0.000590408 -0.000350151 0.000247016 ------------------------------------------------------------------- Cartesian Forces: Max 0.032307410 RMS 0.009560578 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 = 0.000039808 at pt 47 Maximum DWI gradient std dev = 0.028516589 at pt 38 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 = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 1.25731 # 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 -1.411958 -0.029120 0.281075 2 1 0 -1.815898 -0.012150 1.277911 3 6 0 -1.090069 -1.198180 -0.275053 4 1 0 -1.330822 -2.132114 0.197616 5 1 0 -0.774607 -1.267464 -1.296655 6 6 0 -0.864461 1.222063 -0.238565 7 1 0 -0.849490 1.284676 -1.317150 8 1 0 -1.294631 2.116969 0.187691 9 6 0 1.412093 -0.024649 -0.281015 10 1 0 1.816168 -0.006332 -1.277772 11 6 0 1.093902 -1.194787 0.274983 12 1 0 1.337720 -2.127900 -0.197746 13 1 0 0.778540 -1.265193 1.296543 14 6 0 0.860488 1.224767 0.238577 15 1 0 0.845227 1.287323 1.317160 16 1 0 1.287853 2.121043 -0.187618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075704 0.000000 3 C 1.334013 2.084512 0.000000 4 H 2.106213 2.428289 1.074063 0.000000 5 H 2.104505 3.047703 1.071442 1.813792 0.000000 6 C 1.461245 2.174446 2.431009 3.414418 2.706542 7 H 2.144004 3.057784 2.703409 3.768375 2.553320 8 H 2.151321 2.448151 3.353534 4.249249 3.732036 9 C 2.879449 3.584736 2.763698 3.492003 2.712522 10 H 3.584874 4.441110 3.297296 4.074220 2.881480 11 C 2.763719 3.297185 2.252172 2.600741 2.442673 12 H 3.492116 4.074220 2.600868 2.697674 2.531773 13 H 2.712440 2.881246 2.442561 2.531521 3.022738 14 C 2.595775 3.126216 3.152643 4.009011 3.352862 15 H 2.810939 2.961715 3.529622 4.204892 3.997853 16 H 3.483081 4.041232 4.084042 5.009512 4.118942 6 7 8 9 10 6 C 0.000000 7 H 1.080504 0.000000 8 H 1.080554 1.776347 0.000000 9 C 2.595918 2.811168 3.483184 0.000000 10 H 3.126448 2.962091 4.041418 1.075703 0.000000 11 C 3.152789 3.529787 4.084169 1.334018 2.084501 12 H 4.009179 4.205072 5.009665 2.106213 2.428255 13 H 3.352977 3.997963 4.119055 2.104526 3.047704 14 C 1.789727 2.312553 2.333057 1.461260 2.174452 15 H 2.312482 3.132357 2.557930 2.144008 3.057768 16 H 2.333070 2.558044 2.609617 2.151313 2.448117 11 12 13 14 15 11 C 0.000000 12 H 1.074067 0.000000 13 H 1.071445 1.813793 0.000000 14 C 2.431059 3.414455 2.706642 0.000000 15 H 2.703487 3.768453 2.553471 1.080504 0.000000 16 H 3.353557 4.249247 3.732121 1.080552 1.776334 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): 4.5757629 4.0113904 2.4573966 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6367861839 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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:\Transition structures experiment\OTCABTS(f)iii.chk" B after Tr= -0.000001 0.000007 0.000000 Rot= 1.000000 0.000000 0.000121 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724492. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.640940960 A.U. after 11 cycles NFock= 11 Conv=0.24D-08 -V/T= 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=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 0.000517134 -0.003516709 0.001874966 2 1 -0.000571583 0.000028759 -0.000120590 3 6 -0.032985537 0.000183481 -0.007033498 4 1 -0.002340919 -0.000206678 -0.000477803 5 1 0.000406796 0.000144240 0.000987342 6 6 0.031380176 0.003524222 0.006077758 7 1 0.000395508 0.000077639 0.000504608 8 1 0.000830755 -0.000249498 -0.000153603 9 6 -0.000518211 -0.003513368 -0.001883384 10 1 0.000568584 0.000031213 0.000118930 11 6 0.032979971 0.000292560 0.007038796 12 1 0.002341555 -0.000196906 0.000479162 13 1 -0.000404548 0.000144609 -0.000990372 14 6 -0.031378601 0.003429798 -0.006072115 15 1 -0.000392765 0.000076901 -0.000502997 16 1 -0.000828316 -0.000250263 0.000152800 ------------------------------------------------------------------- Cartesian Forces: Max 0.032985537 RMS 0.009564889 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 = 0.000033118 at pt 35 Maximum DWI gradient std dev = 0.022882110 at pt 29 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 = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 1.57161 # 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 -1.411541 -0.031390 0.282439 2 1 0 -1.821367 -0.011361 1.276816 3 6 0 -1.113843 -1.198249 -0.279727 4 1 0 -1.353074 -2.132631 0.192486 5 1 0 -0.771291 -1.266461 -1.292192 6 6 0 -0.842524 1.224354 -0.234197 7 1 0 -0.845112 1.285124 -1.313699 8 1 0 -1.286673 2.115690 0.186852 9 6 0 1.411675 -0.026916 -0.282384 10 1 0 1.821609 -0.005520 -1.276689 11 6 0 1.117672 -1.194776 0.279659 12 1 0 1.359976 -2.128339 -0.192612 13 1 0 0.775238 -1.264191 1.292077 14 6 0 0.838553 1.226992 0.234212 15 1 0 0.840875 1.287761 1.313716 16 1 0 1.279911 2.119743 -0.186779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075707 0.000000 3 C 1.328990 2.081375 0.000000 4 H 2.103977 2.427932 1.073911 0.000000 5 H 2.101138 3.045938 1.071019 1.814660 0.000000 6 C 1.472272 2.183641 2.438174 3.422289 2.707136 7 H 2.145159 3.056913 2.703416 3.769305 2.552743 8 H 2.152831 2.449136 3.351083 4.248843 3.727215 9 C 2.879166 3.589417 2.783931 3.507616 2.705831 10 H 3.589542 4.448787 3.321659 4.094104 2.883286 11 C 2.783953 3.321558 2.300562 2.644193 2.458462 12 H 3.507731 4.094113 2.644321 2.740248 2.548374 13 H 2.705766 2.883084 2.458361 2.548136 3.011677 14 C 2.578522 3.113795 3.155595 4.011488 3.337486 15 H 2.806612 2.962535 3.541218 4.215406 3.989221 16 H 3.477277 4.037530 4.092404 5.015888 4.110443 6 7 8 9 10 6 C 0.000000 7 H 1.081214 0.000000 8 H 1.081218 1.771007 0.000000 9 C 2.578645 2.806804 3.477359 0.000000 10 H 3.113997 2.962859 4.037685 1.075707 0.000000 11 C 3.155726 3.541358 4.092514 1.328995 2.081365 12 H 4.011643 4.215564 5.016027 2.103975 2.427899 13 H 3.337592 3.989312 4.110547 2.101150 3.045933 14 C 1.745116 2.287823 2.304042 1.472287 2.183646 15 H 2.287769 3.121837 2.545928 2.145164 3.056896 16 H 2.304062 2.546028 2.593640 2.152823 2.449098 11 12 13 14 15 11 C 0.000000 12 H 1.073914 0.000000 13 H 1.071013 1.814655 0.000000 14 C 2.438224 3.422325 2.707228 0.000000 15 H 2.703494 3.769381 2.552888 1.081216 0.000000 16 H 3.351108 4.248841 3.727294 1.081219 1.770998 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): 4.5713219 3.9984327 2.4507662 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.5751343656 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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:\Transition structures experiment\OTCABTS(f)iii.chk" B after Tr= 0.000001 0.000020 0.000000 Rot= 1.000000 0.000000 0.000149 0.000000 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724477. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.646956049 A.U. after 11 cycles NFock= 11 Conv=0.19D-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 Calling FoFJK, ICntrl= 2147 FMM=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 0.000662453 -0.002210507 0.001891645 2 1 -0.000643415 0.000186853 -0.000165450 3 6 -0.032030532 -0.000025618 -0.006895452 4 1 -0.002966194 -0.000223026 -0.000629981 5 1 0.000056422 -0.000007757 0.000800802 6 6 0.028276700 0.002372823 0.005849795 7 1 0.000651763 0.000022435 0.000402702 8 1 0.000951653 -0.000132152 -0.000064342 9 6 -0.000666073 -0.002208914 -0.001898846 10 1 0.000640122 0.000189278 0.000164005 11 6 0.032029540 0.000081490 0.006894027 12 1 0.002966591 -0.000211899 0.000631179 13 1 -0.000056899 -0.000006992 -0.000797758 14 6 -0.028270698 0.002288751 -0.005843577 15 1 -0.000649778 0.000020525 -0.000402926 16 1 -0.000951655 -0.000135291 0.000064176 ------------------------------------------------------------------- Cartesian Forces: Max 0.032030532 RMS 0.008975140 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= -0.0013441465 Current lowest Hessian eigenvalue = 0.0009884811 Pt 6 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000025418 at pt 35 Maximum DWI gradient std dev = 0.018461697 at pt 39 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 = 0.31428 NET REACTION COORDINATE UP TO THIS POINT = 1.88589 # 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 -1.411050 -0.032763 0.283885 2 1 0 -1.827828 -0.009198 1.275325 3 6 0 -1.138273 -1.198530 -0.284620 4 1 0 -1.382350 -2.132661 0.185577 5 1 0 -0.771172 -1.266595 -1.288113 6 6 0 -0.822102 1.225926 -0.229965 7 1 0 -0.838571 1.284981 -1.310011 8 1 0 -1.277218 2.114634 0.186350 9 6 0 1.411182 -0.028288 -0.283836 10 1 0 1.828038 -0.003332 -1.275209 11 6 0 1.142102 -1.194974 0.284554 12 1 0 1.389252 -2.128274 -0.185697 13 1 0 0.775112 -1.264317 1.288001 14 6 0 0.818135 1.228503 0.229984 15 1 0 0.834354 1.287599 1.310032 16 1 0 1.270456 2.118659 -0.186280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075738 0.000000 3 C 1.325375 2.079285 0.000000 4 H 2.102394 2.427982 1.073900 0.000000 5 H 2.098324 3.044468 1.070698 1.815316 0.000000 6 C 1.481620 2.191555 2.445596 3.430257 2.708308 7 H 2.145853 3.055731 2.703530 3.769981 2.552560 8 H 2.153773 2.449429 3.349354 4.248596 3.723283 9 C 2.878771 3.594792 2.805207 3.528818 2.702711 10 H 3.594904 4.457647 3.347949 4.120015 2.889964 11 C 2.805232 3.347862 2.350337 2.694793 2.477707 12 H 3.528933 4.120033 2.694920 2.796362 2.573955 13 H 2.702644 2.889772 2.477601 2.573713 3.004557 14 C 2.561829 3.102542 3.159563 4.017653 3.325061 15 H 2.799674 2.961435 3.551761 4.228043 3.981454 16 H 3.469892 4.032795 4.100658 5.024877 4.103929 6 7 8 9 10 6 C 0.000000 7 H 1.081785 0.000000 8 H 1.081781 1.766304 0.000000 9 C 2.561935 2.799839 3.469969 0.000000 10 H 3.102717 2.961716 4.032933 1.075738 0.000000 11 C 3.159681 3.551884 4.100764 1.325378 2.079274 12 H 4.017798 4.228190 5.025013 2.102393 2.427952 13 H 3.325150 3.981528 4.104024 2.098339 3.044468 14 C 1.703507 2.262620 2.275443 1.481634 2.191558 15 H 2.262573 3.108586 2.530886 2.145857 3.055713 16 H 2.275452 2.530966 2.574785 2.153765 2.449390 11 12 13 14 15 11 C 0.000000 12 H 1.073903 0.000000 13 H 1.070700 1.815317 0.000000 14 C 2.445644 3.430294 2.708396 0.000000 15 H 2.703605 3.770054 2.552699 1.081785 0.000000 16 H 3.349377 4.248595 3.723359 1.081780 1.766294 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): 4.5679624 3.9795918 2.4423441 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.4842130317 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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:\Transition structures experiment\OTCABTS(f)iii.chk" B after Tr= 0.000000 0.000035 0.000000 Rot= 1.000000 0.000000 0.000174 0.000000 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724477. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.652537863 A.U. after 11 cycles NFock= 11 Conv=0.16D-08 -V/T= 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=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 0.000607328 -0.001147661 0.001742471 2 1 -0.000670816 0.000321995 -0.000212190 3 6 -0.030120187 0.000011522 -0.006369746 4 1 -0.003399497 -0.000144679 -0.000745950 5 1 -0.000276901 -0.000162425 0.000585694 6 6 0.023411904 0.001176343 0.005031905 7 1 0.000743464 -0.000040485 0.000268119 8 1 0.000922275 -0.000036488 -0.000011038 9 6 -0.000612287 -0.001145697 -0.001749417 10 1 0.000667901 0.000324473 0.000210997 11 6 0.030116096 0.000110384 0.006373493 12 1 0.003399418 -0.000131772 0.000747198 13 1 0.000279719 -0.000160383 -0.000587743 14 6 -0.023406200 0.001105485 -0.005027162 15 1 -0.000741199 -0.000042545 -0.000267075 16 1 -0.000921018 -0.000038068 0.000010444 ------------------------------------------------------------------- Cartesian Forces: Max 0.030120187 RMS 0.008014771 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 = 0.000018889 at pt 35 Maximum DWI gradient std dev = 0.015970178 at pt 59 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 = 0.31423 NET REACTION COORDINATE UP TO THIS POINT = 2.20012 # 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 -1.410661 -0.033404 0.285334 2 1 0 -1.835250 -0.005618 1.273393 3 6 0 -1.163688 -1.198799 -0.289666 4 1 0 -1.418888 -2.131825 0.177071 5 1 0 -0.774543 -1.268072 -1.284535 6 6 0 -0.804048 1.226720 -0.226196 7 1 0 -0.830956 1.284093 -1.306566 8 1 0 -1.267380 2.113736 0.185877 9 6 0 1.410787 -0.028927 -0.285291 10 1 0 1.835428 0.000276 -1.273287 11 6 0 1.167516 -1.195158 0.289602 12 1 0 1.425784 -2.127316 -0.177188 13 1 0 0.778506 -1.265776 1.284422 14 6 0 0.800087 1.229243 0.226219 15 1 0 0.826765 1.286689 1.306592 16 1 0 1.260630 2.117734 -0.185808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075783 0.000000 3 C 1.322788 2.077939 0.000000 4 H 2.101228 2.428175 1.074014 0.000000 5 H 2.096077 3.043334 1.070513 1.815913 0.000000 6 C 1.489145 2.197908 2.452858 3.438091 2.710154 7 H 2.146159 3.054202 2.703618 3.770323 2.552884 8 H 2.154212 2.448842 3.348102 4.248272 3.720433 9 C 2.878576 3.600944 2.827816 3.555702 2.703634 10 H 3.601045 4.467604 3.376387 4.152103 2.901858 11 C 2.827841 3.376307 2.402098 2.753087 2.500962 12 H 3.555814 4.152124 2.753209 2.866649 2.608822 13 H 2.703585 2.901696 2.500871 2.608602 3.001916 14 C 2.546601 3.092969 3.165113 4.027784 3.316386 15 H 2.791359 2.959304 3.561965 4.243231 3.975541 16 H 3.461959 4.027700 4.109440 5.036888 4.100343 6 7 8 9 10 6 C 0.000000 7 H 1.082226 0.000000 8 H 1.082256 1.762430 0.000000 9 C 2.546691 2.791494 3.462020 0.000000 10 H 3.093120 2.959543 4.027814 1.075783 0.000000 11 C 3.165218 3.562068 4.109532 1.322792 2.077930 12 H 4.027916 4.243357 5.037010 2.101225 2.428145 13 H 3.316471 3.975603 4.100433 2.096085 3.043328 14 C 1.666714 2.238915 2.249083 1.489157 2.197910 15 H 2.238880 3.094614 2.515045 2.146164 3.054183 16 H 2.249096 2.515112 2.555191 2.154204 2.448801 11 12 13 14 15 11 C 0.000000 12 H 1.074017 0.000000 13 H 1.070505 1.815908 0.000000 14 C 2.452905 3.438128 2.710236 0.000000 15 H 2.703691 3.770392 2.553018 1.082228 0.000000 16 H 3.348124 4.248270 3.720505 1.082258 1.762422 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): 4.5663302 3.9525675 2.4315143 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.3417219612 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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:\Transition structures experiment\OTCABTS(f)iii.chk" B after Tr= 0.000000 0.000050 0.000000 Rot= 1.000000 0.000000 0.000193 0.000000 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724507. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.657520827 A.U. after 11 cycles NFock= 11 Conv=0.17D-08 -V/T= 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=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 0.000255406 -0.000389948 0.001478663 2 1 -0.000659813 0.000414646 -0.000248671 3 6 -0.027680150 0.000173386 -0.005603267 4 1 -0.003595416 0.000025181 -0.000818449 5 1 -0.000570490 -0.000291906 0.000394518 6 6 0.017650771 0.000127229 0.003811705 7 1 0.000681855 -0.000105004 0.000117724 8 1 0.000757935 0.000019131 -0.000004561 9 6 -0.000261142 -0.000388397 -0.001483977 10 1 0.000656531 0.000416815 0.000247637 11 6 0.027679926 0.000265491 0.005599581 12 1 0.003594530 0.000038572 0.000819681 13 1 0.000569998 -0.000289410 -0.000390266 14 6 -0.017641156 0.000074791 -0.003807013 15 1 -0.000680259 -0.000107105 -0.000117814 16 1 -0.000758527 0.000016527 0.000004510 ------------------------------------------------------------------- Cartesian Forces: Max 0.027680150 RMS 0.006897513 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 = 0.000013410 at pt 35 Maximum DWI gradient std dev = 0.015226122 at pt 59 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 = 0.31412 NET REACTION COORDINATE UP TO THIS POINT = 2.51424 # 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 -1.410698 -0.033462 0.286700 2 1 0 -1.843555 -0.000697 1.271058 3 6 0 -1.190268 -1.198887 -0.294763 4 1 0 -1.462282 -2.129692 0.167339 5 1 0 -0.781757 -1.270977 -1.281530 6 6 0 -0.789277 1.226712 -0.223247 7 1 0 -0.823488 1.282279 -1.303843 8 1 0 -1.258473 2.112885 0.185031 9 6 0 1.410819 -0.028983 -0.286661 10 1 0 1.843695 0.005225 -1.270962 11 6 0 1.194095 -1.195155 0.294700 12 1 0 1.469168 -2.125042 -0.167447 13 1 0 0.785714 -1.268649 1.281422 14 6 0 0.785325 1.229192 0.223274 15 1 0 0.819318 1.284852 1.303872 16 1 0 1.251721 2.116856 -0.184965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075825 0.000000 3 C 1.320947 2.077074 0.000000 4 H 2.100259 2.428206 1.074211 0.000000 5 H 2.094362 3.042487 1.070414 1.816515 0.000000 6 C 1.494740 2.202495 2.459560 3.445424 2.712650 7 H 2.146117 3.052324 2.703507 3.770143 2.553694 8 H 2.154139 2.447245 3.347041 4.247507 3.718680 9 C 2.879187 3.608079 2.852085 3.588008 2.709188 10 H 3.608168 4.478583 3.407019 4.189996 2.919212 11 C 2.852111 3.406951 2.456149 2.818850 2.528683 12 H 3.588116 4.190020 2.818966 2.950509 2.652785 13 H 2.709129 2.919051 2.528583 2.652557 3.004279 14 C 2.533936 3.085690 3.172837 4.041901 3.312254 15 H 2.783085 2.957128 3.572538 4.261047 3.972406 16 H 3.454679 4.023029 4.119407 5.052039 4.100598 6 7 8 9 10 6 C 0.000000 7 H 1.082565 0.000000 8 H 1.082653 1.759507 0.000000 9 C 2.534012 2.783199 3.454737 0.000000 10 H 3.085819 2.957332 4.023132 1.075825 0.000000 11 C 3.172929 3.572627 4.119496 1.320949 2.077063 12 H 4.042022 4.261162 5.052157 2.100257 2.428179 13 H 3.312318 3.972450 4.100676 2.094377 3.042490 14 C 1.636691 2.218825 2.226990 1.494751 2.202495 15 H 2.218795 3.082045 2.500932 2.146120 3.052305 16 H 2.226992 2.500980 2.537318 2.154131 2.447205 11 12 13 14 15 11 C 0.000000 12 H 1.074213 0.000000 13 H 1.070419 1.816519 0.000000 14 C 2.459604 3.445459 2.712726 0.000000 15 H 2.703575 3.770207 2.553820 1.082564 0.000000 16 H 3.347061 4.247504 3.718750 1.082651 1.759500 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): 4.5669368 3.9152385 2.4176333 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.1198877735 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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:\Transition structures experiment\OTCABTS(f)iii.chk" B after Tr= -0.000001 0.000064 0.000000 Rot= 1.000000 0.000000 0.000200 0.000000 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724453. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.661858766 A.U. after 11 cycles NFock= 11 Conv=0.18D-08 -V/T= 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=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 -0.000408260 0.000065900 0.001146876 2 1 -0.000620032 0.000456465 -0.000263037 3 6 -0.025023987 0.000356577 -0.004677527 4 1 -0.003543205 0.000250317 -0.000843241 5 1 -0.000793465 -0.000379517 0.000214798 6 6 0.012040275 -0.000651633 0.002480214 7 1 0.000531439 -0.000163969 -0.000013741 8 1 0.000522918 0.000032709 -0.000037743 9 6 0.000403100 0.000070556 -0.001152387 10 1 0.000617537 0.000458658 0.000262205 11 6 0.025017472 0.000438057 0.004683116 12 1 0.003541639 0.000263130 0.000844116 13 1 0.000798228 -0.000375935 -0.000218731 14 6 -0.012032528 -0.000688136 -0.002477084 15 1 -0.000529459 -0.000165452 0.000014800 16 1 -0.000521671 0.000032273 0.000037366 ------------------------------------------------------------------- Cartesian Forces: Max 0.025023987 RMS 0.005832578 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 = 0.000008500 at pt 35 Maximum DWI gradient std dev = 0.015788162 at pt 39 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 = 0.31398 NET REACTION COORDINATE UP TO THIS POINT = 2.82822 # 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 -1.411603 -0.033106 0.287879 2 1 0 -1.852531 0.005304 1.268467 3 6 0 -1.217856 -1.198663 -0.299740 4 1 0 -1.510796 -2.125991 0.157041 5 1 0 -0.792877 -1.275218 -1.279171 6 6 0 -0.778297 1.225951 -0.221349 7 1 0 -0.817104 1.279415 -1.302160 8 1 0 -1.251600 2.111966 0.183435 9 6 0 1.411718 -0.028621 -0.287846 10 1 0 1.852635 0.011259 -1.268381 11 6 0 1.221677 -1.194839 0.299680 12 1 0 1.517659 -2.121180 -0.157150 13 1 0 0.796885 -1.272847 1.279062 14 6 0 0.774353 1.228398 0.221380 15 1 0 0.812962 1.281969 1.302193 16 1 0 1.244864 2.115919 -0.183367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075846 0.000000 3 C 1.319605 2.076444 0.000000 4 H 2.099316 2.427853 1.074431 0.000000 5 H 2.093158 3.041884 1.070399 1.817121 0.000000 6 C 1.498537 2.205336 2.465382 3.451847 2.715703 7 H 2.145778 3.050178 2.703020 3.769253 2.554851 8 H 2.153565 2.444675 3.345872 4.245958 3.717883 9 C 2.881427 3.616432 2.878158 3.624634 2.719736 10 H 3.616513 4.490422 3.439490 4.232297 2.941747 11 C 2.878182 3.439426 2.512099 2.890294 2.560793 12 H 3.624732 4.232316 2.890400 3.044713 2.704286 13 H 2.719710 2.941630 2.560723 2.704104 3.011961 14 C 2.524721 3.081050 3.182937 4.059307 3.312998 15 H 2.776138 2.955649 3.583845 4.280819 3.972576 16 H 3.449231 4.019498 4.130978 5.069846 4.105238 6 7 8 9 10 6 C 0.000000 7 H 1.082828 0.000000 8 H 1.082999 1.757532 0.000000 9 C 2.524785 2.776227 3.449272 0.000000 10 H 3.081162 2.955820 4.019579 1.075847 0.000000 11 C 3.183017 3.583916 4.131050 1.319609 2.076438 12 H 4.059412 4.280913 5.069942 2.099312 2.427827 13 H 3.313069 3.972620 4.105319 2.093160 3.041875 14 C 1.614539 2.203749 2.210569 1.498547 2.205336 15 H 2.203730 3.072422 2.490569 2.145782 3.050160 16 H 2.210580 2.490612 2.523270 2.153557 2.444634 11 12 13 14 15 11 C 0.000000 12 H 1.074433 0.000000 13 H 1.070385 1.817110 0.000000 14 C 2.465423 3.451878 2.715774 0.000000 15 H 2.703083 3.769311 2.554971 1.082829 0.000000 16 H 3.345892 4.245953 3.717945 1.083002 1.757527 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): 4.5701019 3.8670399 2.4004657 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.8011929261 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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:\Transition structures experiment\OTCABTS(f)iii.chk" B after Tr= 0.000001 0.000073 0.000000 Rot= 1.000000 0.000000 0.000192 0.000000 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724453. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.665605235 A.U. after 11 cycles NFock= 11 Conv=0.18D-08 -V/T= 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=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 -0.001264605 0.000328174 0.000811559 2 1 -0.000569018 0.000450577 -0.000246156 3 6 -0.022353213 0.000436339 -0.003725649 4 1 -0.003291427 0.000476115 -0.000820452 5 1 -0.000943419 -0.000407800 0.000058582 6 6 0.007545800 -0.001121293 0.001337404 7 1 0.000371571 -0.000208350 -0.000099126 8 1 0.000314009 0.000009921 -0.000096028 9 6 0.001259783 0.000333069 -0.000814474 10 1 0.000565783 0.000452093 0.000245473 11 6 0.022355443 0.000512188 0.003716610 12 1 0.003289105 0.000487647 0.000821174 13 1 0.000940245 -0.000404419 -0.000049909 14 6 -0.007534500 -0.001142743 -0.001334378 15 1 -0.000370376 -0.000209621 0.000099011 16 1 -0.000315182 0.000008103 0.000096360 ------------------------------------------------------------------- Cartesian Forces: Max 0.022355443 RMS 0.004957086 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 = 0.000004141 at pt 69 Maximum DWI gradient std dev = 0.018434398 at pt 59 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 = 0.31393 NET REACTION COORDINATE UP TO THIS POINT = 3.14215 # 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 -1.413759 -0.032457 0.288800 2 1 0 -1.861927 0.012030 1.265838 3 6 0 -1.246008 -1.198111 -0.304416 4 1 0 -1.561944 -2.120725 0.146893 5 1 0 -0.807700 -1.280430 -1.277489 6 6 0 -0.770716 1.224547 -0.220471 7 1 0 -0.812045 1.275514 -1.301536 8 1 0 -1.246882 2.110937 0.180884 9 6 0 1.413869 -0.027964 -0.288771 10 1 0 1.861991 0.018012 -1.265761 11 6 0 1.249828 -1.194192 0.304353 12 1 0 1.568784 -2.115750 -0.146989 13 1 0 0.811673 -1.277998 1.277389 14 6 0 0.766784 1.226971 0.220505 15 1 0 0.807925 1.278051 1.301572 16 1 0 1.240137 2.114877 -0.180819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075842 0.000000 3 C 1.318634 2.075932 0.000000 4 H 2.098322 2.427070 1.074575 0.000000 5 H 2.092368 3.041440 1.070403 1.817648 0.000000 6 C 1.500973 2.206820 2.470267 3.457143 2.719111 7 H 2.145232 3.047960 2.702110 3.767590 2.556061 8 H 2.152588 2.441479 3.344446 4.243511 3.717674 9 C 2.886016 3.626190 2.905931 3.664002 2.735252 10 H 3.626258 4.502954 3.473153 4.277045 2.968726 11 C 2.905954 3.473103 2.569010 2.964679 2.596745 12 H 3.664093 4.277067 2.964776 3.144495 2.761062 13 H 2.735183 2.968575 2.596640 2.760845 3.024860 14 C 2.519046 3.078786 3.194980 4.078659 3.318139 15 H 2.771104 2.955029 3.595722 4.301307 3.975880 16 H 3.445976 4.017161 4.143921 5.089143 4.113931 6 7 8 9 10 6 C 0.000000 7 H 1.083055 0.000000 8 H 1.083286 1.756299 0.000000 9 C 2.519099 2.771181 3.446023 0.000000 10 H 3.078880 2.955175 4.017239 1.075842 0.000000 11 C 3.195049 3.595783 4.143995 1.318633 2.075919 12 H 4.078754 4.301395 5.089240 2.098320 2.427047 13 H 3.318173 3.975895 4.113983 2.092387 3.041451 14 C 1.599491 2.193552 2.199504 1.500981 2.206819 15 H 2.193532 3.066021 2.484326 2.145235 3.047942 16 H 2.199497 2.484349 2.513187 2.152582 2.441444 11 12 13 14 15 11 C 0.000000 12 H 1.074575 0.000000 13 H 1.070422 1.817663 0.000000 14 C 2.470303 3.457172 2.719171 0.000000 15 H 2.702167 3.767641 2.556166 1.083054 0.000000 16 H 3.344462 4.243508 3.717736 1.083283 1.756293 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): 4.5757957 3.8097429 2.3804498 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.3920550263 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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:\Transition structures experiment\OTCABTS(f)iii.chk" B after Tr= -0.000002 0.000081 0.000000 Rot= 1.000000 0.000000 0.000173 0.000000 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724369. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.668859426 A.U. after 10 cycles NFock= 10 Conv=0.96D-08 -V/T= 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=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 -0.002088197 0.000463398 0.000499109 2 1 -0.000520769 0.000413028 -0.000201423 3 6 -0.019848787 0.000457934 -0.002811786 4 1 -0.002929111 0.000626035 -0.000745662 5 1 -0.000999184 -0.000383501 -0.000101200 6 6 0.004529282 -0.001364944 0.000508540 7 1 0.000257072 -0.000232639 -0.000124148 8 1 0.000177213 -0.000017515 -0.000155529 9 6 0.002084795 0.000474150 -0.000504430 10 1 0.000519471 0.000415245 0.000200896 11 6 0.019835149 0.000520890 0.002827839 12 1 0.002926672 0.000635605 0.000745831 13 1 0.001009747 -0.000378947 0.000088351 14 6 -0.004523454 -0.001379117 -0.000506858 15 1 -0.000255178 -0.000233263 0.000125291 16 1 -0.000174720 -0.000016358 0.000155180 ------------------------------------------------------------------- Cartesian Forces: Max 0.019848787 RMS 0.004285208 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 = 0.000000911 at pt 70 Maximum DWI gradient std dev = 0.022865243 at pt 59 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 = 0.31403 NET REACTION COORDINATE UP TO THIS POINT = 3.45618 # 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 -1.417335 -0.031608 0.289432 2 1 0 -1.871643 0.019175 1.263321 3 6 0 -1.274381 -1.197260 -0.308648 4 1 0 -1.613602 -2.114176 0.137405 5 1 0 -0.825480 -1.286097 -1.276457 6 6 0 -0.765556 1.222613 -0.220417 7 1 0 -0.807876 1.270702 -1.301745 8 1 0 -1.243726 2.109838 0.177315 9 6 0 1.417438 -0.027100 -0.289411 10 1 0 1.871672 0.025195 -1.263255 11 6 0 1.278190 -1.193248 0.308592 12 1 0 1.620397 -2.109029 -0.137513 13 1 0 0.829585 -1.283606 1.276352 14 6 0 0.761635 1.225024 0.220454 15 1 0 0.803785 1.273223 1.301785 16 1 0 1.237011 2.113772 -0.177241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075840 0.000000 3 C 1.317908 2.075457 0.000000 4 H 2.097313 2.425996 1.074602 0.000000 5 H 2.091900 3.041161 1.070541 1.818202 0.000000 6 C 1.502609 2.207526 2.474364 3.461414 2.722580 7 H 2.144597 3.045896 2.700872 3.765335 2.556985 8 H 2.151396 2.438148 3.342754 4.240366 3.717628 9 C 2.893271 3.637468 2.935223 3.704762 2.754998 10 H 3.637531 4.516196 3.507610 4.322719 2.999049 11 C 2.935239 3.507552 2.626142 3.039716 2.635608 12 H 3.704832 4.322722 3.039794 3.245668 2.820767 13 H 2.755024 2.999006 2.635593 2.820676 3.042381 14 C 2.516305 3.078278 3.208234 4.098647 3.326470 15 H 2.767818 2.955001 3.607708 4.321344 3.981452 16 H 3.444705 4.015754 4.157799 5.108869 4.125683 6 7 8 9 10 6 C 0.000000 7 H 1.083224 0.000000 8 H 1.083515 1.755486 0.000000 9 C 2.516348 2.767876 3.444725 0.000000 10 H 3.078359 2.955123 4.015804 1.075842 0.000000 11 C 3.208292 3.607757 4.157845 1.317915 2.075459 12 H 4.098718 4.321403 5.108929 2.097306 2.425973 13 H 3.326549 3.981501 4.125768 2.091887 3.041136 14 C 1.589555 2.186902 2.192311 1.502616 2.207524 15 H 2.186891 3.061997 2.481261 2.144601 3.045880 16 H 2.192328 2.481298 2.505949 2.151388 2.438109 11 12 13 14 15 11 C 0.000000 12 H 1.074602 0.000000 13 H 1.070500 1.818165 0.000000 14 C 2.474396 3.461433 2.722638 0.000000 15 H 2.700921 3.765377 2.557086 1.083225 0.000000 16 H 3.342770 4.240355 3.717675 1.083521 1.755484 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): 4.5838396 3.7461716 2.3583530 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.9154509555 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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:\Transition structures experiment\OTCABTS(f)iii.chk" B after Tr= 0.000002 0.000092 0.000000 Rot= 1.000000 0.000000 0.000155 0.000000 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724369. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.671711166 A.U. after 10 cycles NFock= 10 Conv=0.88D-08 -V/T= 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=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 -0.002713090 0.000569560 0.000257222 2 1 -0.000476021 0.000368876 -0.000153006 3 6 -0.017522334 0.000444302 -0.002101286 4 1 -0.002542939 0.000675395 -0.000633215 5 1 -0.001023039 -0.000328401 -0.000178067 6 6 0.002738348 -0.001491566 -0.000025265 7 1 0.000188863 -0.000241820 -0.000132569 8 1 0.000110002 -0.000032545 -0.000202112 9 6 0.002708952 0.000575448 -0.000255916 10 1 0.000471927 0.000369109 0.000152604 11 6 0.017538136 0.000509759 0.002071802 12 1 0.002540436 0.000683023 0.000633154 13 1 0.001007285 -0.000325858 0.000204353 14 6 -0.002725328 -0.001497414 0.000026902 15 1 -0.000188136 -0.000242738 0.000132395 16 1 -0.000113063 -0.000035130 0.000203004 ------------------------------------------------------------------- Cartesian Forces: Max 0.017538136 RMS 0.003754883 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 = 0.000000858 at pt 33 Maximum DWI gradient std dev = 0.025968333 at pt 39 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 = 0.31419 NET REACTION COORDINATE UP TO THIS POINT = 3.77037 # 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 -1.422266 -0.030558 0.289809 2 1 0 -1.881573 0.026664 1.261007 3 6 0 -1.302754 -1.196179 -0.312400 4 1 0 -1.664584 -2.106676 0.128881 5 1 0 -0.845978 -1.291852 -1.275959 6 6 0 -0.761920 1.220212 -0.221029 7 1 0 -0.804113 1.265048 -1.302638 8 1 0 -1.241316 2.108760 0.172706 9 6 0 1.422368 -0.026035 -0.289784 10 1 0 1.881559 0.032699 -1.260945 11 6 0 1.306568 -1.192068 0.312333 12 1 0 1.671366 -2.101374 -0.128957 13 1 0 0.849893 -1.289271 1.275876 14 6 0 0.758015 1.222611 0.221070 15 1 0 0.800049 1.267557 1.302679 16 1 0 1.234566 2.112687 -0.172641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075854 0.000000 3 C 1.317426 2.075087 0.000000 4 H 2.096397 2.424857 1.074549 0.000000 5 H 2.091554 3.040911 1.070627 1.818688 0.000000 6 C 1.503808 2.207852 2.477860 3.464884 2.725877 7 H 2.143967 3.044140 2.699416 3.762735 2.557381 8 H 2.150148 2.435046 3.340916 4.236859 3.717402 9 C 2.903084 3.650173 2.965812 3.746148 2.778530 10 H 3.650220 4.530060 3.542559 4.368487 3.032181 11 C 2.965830 3.542532 2.683071 3.114147 2.676954 12 H 3.746225 4.368515 3.114228 3.345904 2.882353 13 H 2.778380 3.031965 2.676784 2.882073 3.063959 14 C 2.515707 3.078828 3.222096 4.118451 3.337126 15 H 2.765808 2.955105 3.619427 4.340238 3.988653 16 H 3.444723 4.014619 4.172064 5.128256 4.139669 6 7 8 9 10 6 C 0.000000 7 H 1.083359 0.000000 8 H 1.083681 1.754889 0.000000 9 C 2.515745 2.765860 3.444772 0.000000 10 H 3.078895 2.955207 4.014689 1.075853 0.000000 11 C 3.222144 3.619464 4.172130 1.317417 2.075060 12 H 4.118530 4.340313 5.128347 2.096401 2.424840 13 H 3.337090 3.988610 4.139656 2.091598 3.040954 14 C 1.582928 2.182596 2.187446 1.503814 2.207852 15 H 2.182585 3.059578 2.480248 2.143968 3.044127 16 H 2.187421 2.480241 2.499854 2.150145 2.435026 11 12 13 14 15 11 C 0.000000 12 H 1.074547 0.000000 13 H 1.070707 1.818759 0.000000 14 C 2.477885 3.464911 2.725914 0.000000 15 H 2.699463 3.762774 2.557454 1.083358 0.000000 16 H 3.340926 4.236863 3.717458 1.083672 1.754885 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): 4.5939731 3.6788609 2.3349043 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.3947797884 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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:\Transition structures experiment\OTCABTS(f)iii.chk" B after Tr= -0.000005 0.000108 0.000001 Rot= 1.000000 0.000000 0.000137 0.000000 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724309. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.674222731 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 Calling FoFJK, ICntrl= 2147 FMM=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 -0.003074392 0.000608730 0.000052515 2 1 -0.000424485 0.000325224 -0.000112024 3 6 -0.015492845 0.000500055 -0.001450915 4 1 -0.002168862 0.000652044 -0.000505648 5 1 -0.000957841 -0.000275079 -0.000284827 6 6 0.001758932 -0.001577584 -0.000354675 7 1 0.000162816 -0.000242072 -0.000128558 8 1 0.000071888 -0.000026853 -0.000231164 9 6 0.003073185 0.000628422 -0.000063268 10 1 0.000426673 0.000329308 0.000111635 11 6 0.015450536 0.000538326 0.001512067 12 1 0.002166319 0.000659129 0.000505822 13 1 0.000993771 -0.000268709 0.000233444 14 6 -0.001759078 -0.001585842 0.000356432 15 1 -0.000160923 -0.000242139 0.000129147 16 1 -0.000065694 -0.000022960 0.000230017 ------------------------------------------------------------------- Cartesian Forces: Max 0.015492845 RMS 0.003318728 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 = 0.000001511 at pt 34 Maximum DWI gradient std dev = 0.027976096 at pt 39 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 4.08467 # 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 -1.428376 -0.029355 0.289928 2 1 0 -1.891585 0.034420 1.258895 3 6 0 -1.331112 -1.194849 -0.315627 4 1 0 -1.714026 -2.098542 0.121524 5 1 0 -0.868073 -1.297491 -1.275897 6 6 0 -0.759133 1.217384 -0.222196 7 1 0 -0.800260 1.258605 -1.304074 8 1 0 -1.239330 2.107727 0.167001 9 6 0 1.428462 -0.024807 -0.289924 10 1 0 1.891535 0.040523 -1.258856 11 6 0 1.334895 -1.190651 0.315588 12 1 0 1.720712 -2.093062 -0.121659 13 1 0 0.872464 -1.294853 1.275791 14 6 0 0.755237 1.219776 0.222236 15 1 0 0.796215 1.261092 1.304116 16 1 0 1.232658 2.111652 -0.166909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075884 0.000000 3 C 1.317016 2.074692 0.000000 4 H 2.095588 2.423771 1.074424 0.000000 5 H 2.091390 3.040844 1.071008 1.819370 0.000000 6 C 1.504830 2.208049 2.480878 3.467756 2.728873 7 H 2.143411 3.042766 2.697826 3.760018 2.557150 8 H 2.148946 2.432338 3.338916 4.233214 3.716893 9 C 2.915093 3.664022 2.997483 3.787466 2.804628 10 H 3.664072 4.544348 3.577888 4.413743 3.066922 11 C 2.997487 3.577820 2.739716 3.187138 2.719799 12 H 3.787485 4.413705 3.187168 3.443341 2.943978 13 H 2.804866 3.067119 2.719993 2.944178 3.088784 14 C 2.516559 3.079836 3.236133 4.137467 3.349055 15 H 2.764532 2.954833 3.630528 4.357405 3.996582 16 H 3.445825 4.013564 4.186643 5.147026 4.155139 6 7 8 9 10 6 C 0.000000 7 H 1.083444 0.000000 8 H 1.083869 1.754381 0.000000 9 C 2.516585 2.764570 3.445808 0.000000 10 H 3.079888 2.954916 4.013567 1.075888 0.000000 11 C 3.236171 3.630571 4.186647 1.317039 2.074732 12 H 4.137486 4.357416 5.147018 2.095567 2.423754 13 H 3.349240 3.996731 4.155315 2.091319 3.040752 14 C 1.578240 2.179610 2.183988 1.504834 2.208041 15 H 2.179598 3.058005 2.480579 2.143417 3.042752 16 H 2.184034 2.480643 2.494441 2.148937 2.432292 11 12 13 14 15 11 C 0.000000 12 H 1.074422 0.000000 13 H 1.070837 1.819211 0.000000 14 C 2.480902 3.467751 2.728933 0.000000 15 H 2.697853 3.760036 2.557239 1.083444 0.000000 16 H 3.338931 4.233186 3.716907 1.083886 1.754380 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): 4.6061361 3.6097387 2.3107034 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8513235513 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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:\Transition structures experiment\OTCABTS(f)iii.chk" B after Tr= 0.000009 0.000120 -0.000002 Rot= 1.000000 -0.000001 0.000123 -0.000001 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724281. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.676437562 A.U. after 10 cycles NFock= 10 Conv=0.76D-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 Calling FoFJK, ICntrl= 2147 FMM=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 -0.003194456 0.000723565 -0.000055657 2 1 -0.000373366 0.000295837 -0.000081708 3 6 -0.013529426 0.000484771 -0.001146258 4 1 -0.001857329 0.000578207 -0.000380631 5 1 -0.000979128 -0.000215042 -0.000201796 6 6 0.001198296 -0.001615207 -0.000553816 7 1 0.000156071 -0.000242842 -0.000141740 8 1 0.000080062 -0.000039069 -0.000257648 9 6 0.003187368 0.000715685 0.000072912 10 1 0.000363467 0.000290564 0.000081578 11 6 0.013608524 0.000562396 0.001019431 12 1 0.001856665 0.000580788 0.000378763 13 1 0.000905973 -0.000217753 0.000310783 14 6 -0.001176911 -0.001611657 0.000552659 15 1 -0.000155676 -0.000244222 0.000142985 16 1 -0.000090133 -0.000046020 0.000260144 ------------------------------------------------------------------- Cartesian Forces: Max 0.013608524 RMS 0.002929282 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 = 0.000001656 at pt 69 Maximum DWI gradient std dev = 0.026994891 at pt 39 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 = 0.31435 NET REACTION COORDINATE UP TO THIS POINT = 4.39903 # 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 -1.435355 -0.027875 0.289895 2 1 0 -1.901315 0.042647 1.257109 3 6 0 -1.359248 -1.193365 -0.318422 4 1 0 -1.762092 -2.089887 0.115380 5 1 0 -0.892855 -1.302969 -1.276152 6 6 0 -0.756876 1.214092 -0.223916 7 1 0 -0.795989 1.251241 -1.306098 8 1 0 -1.236998 2.106793 0.160174 9 6 0 1.435459 -0.023310 -0.289852 10 1 0 1.901236 0.048694 -1.257038 11 6 0 1.363073 -1.189056 0.318322 12 1 0 1.768871 -2.084295 -0.115385 13 1 0 0.896268 -1.300194 1.276101 14 6 0 0.753002 1.216481 0.223963 15 1 0 0.792006 1.253734 1.306148 16 1 0 1.230200 2.110710 -0.160129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075916 0.000000 3 C 1.316894 2.074574 0.000000 4 H 2.095019 2.422938 1.074345 0.000000 5 H 2.091094 3.040573 1.070880 1.819663 0.000000 6 C 1.505595 2.208044 2.483472 3.470137 2.731535 7 H 2.142923 3.041787 2.696083 3.757271 2.556221 8 H 2.147785 2.430078 3.336921 4.229639 3.715904 9 C 2.928770 3.678519 3.029890 3.828744 2.833965 10 H 3.678546 4.558549 3.613097 4.458367 3.103917 11 C 3.029909 3.613121 2.795799 3.258733 2.764875 12 H 3.828861 4.458463 3.258851 3.538501 3.007098 13 H 2.833348 3.103233 2.764284 3.006288 3.116883 14 C 2.518268 3.080694 3.250099 4.155666 3.362561 15 H 2.763409 2.953492 3.640799 4.372774 4.005466 16 H 3.446919 4.011463 4.200858 5.164758 4.172058 6 7 8 9 10 6 C 0.000000 7 H 1.083525 0.000000 8 H 1.083955 1.753970 0.000000 9 C 2.518301 2.763439 3.447011 0.000000 10 H 3.080755 2.953565 4.011580 1.075909 0.000000 11 C 3.250127 3.640788 4.200953 1.316845 2.074465 12 H 4.155783 4.372883 5.164920 2.095057 2.422919 13 H 3.362226 4.005159 4.171772 2.091260 3.040765 14 C 1.574908 2.177537 2.181015 1.505601 2.208061 15 H 2.177545 3.057051 2.481496 2.142917 3.041782 16 H 2.180932 2.481405 2.487906 2.147789 2.430104 11 12 13 14 15 11 C 0.000000 12 H 1.074349 0.000000 13 H 1.071261 1.820023 0.000000 14 C 2.483485 3.470197 2.731514 0.000000 15 H 2.696135 3.757321 2.556232 1.083528 0.000000 16 H 3.336919 4.229685 3.715983 1.083924 1.753964 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): 4.6201564 3.5402584 2.2862642 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.3003147706 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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:\Transition structures experiment\OTCABTS(f)iii.chk" B after Tr= -0.000020 0.000132 0.000004 Rot= 1.000000 0.000001 0.000103 0.000002 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.678389884 A.U. after 10 cycles NFock= 10 Conv=0.70D-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 Calling FoFJK, ICntrl= 2147 FMM=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 -0.003115875 0.000616526 -0.000238478 2 1 -0.000309009 0.000252194 -0.000051449 3 6 -0.012094751 0.000671720 -0.000488299 4 1 -0.001546143 0.000518221 -0.000271506 5 1 -0.000756796 -0.000193145 -0.000433761 6 6 0.000963690 -0.001644958 -0.000682370 7 1 0.000158518 -0.000238374 -0.000142011 8 1 0.000030454 -0.000013034 -0.000272012 9 6 0.003123429 0.000671483 0.000191331 10 1 0.000325477 0.000268743 0.000051401 11 6 0.011909859 0.000635770 0.000774110 12 1 0.001539590 0.000530560 0.000276477 13 1 0.000922326 -0.000175741 0.000192041 14 6 -0.000983078 -0.001662463 0.000688670 15 1 -0.000157023 -0.000237287 0.000138437 16 1 -0.000010668 -0.000000216 0.000267422 ------------------------------------------------------------------- Cartesian Forces: Max 0.012094751 RMS 0.002607616 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 = 0.000001665 at pt 69 Maximum DWI gradient std dev = 0.032584249 at pt 39 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 = 0.31438 NET REACTION COORDINATE UP TO THIS POINT = 4.71340 # 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 -1.443040 -0.026361 0.289545 2 1 0 -1.910838 0.050977 1.255415 3 6 0 -1.387505 -1.191550 -0.320616 4 1 0 -1.807751 -2.080966 0.110703 5 1 0 -0.916862 -1.308307 -1.276627 6 6 0 -0.754689 1.210481 -0.226151 7 1 0 -0.791191 1.243046 -1.308649 8 1 0 -1.235480 2.105843 0.151872 9 6 0 1.443081 -0.021755 -0.289612 10 1 0 1.910655 0.057258 -1.255471 11 6 0 1.391220 -1.187189 0.320666 12 1 0 1.814155 -2.075141 -0.110984 13 1 0 0.922589 -1.305536 1.276496 14 6 0 0.750816 1.212849 0.226191 15 1 0 0.787159 1.245454 1.308684 16 1 0 1.228933 2.109765 -0.151713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075974 0.000000 3 C 1.316451 2.074035 0.000000 4 H 2.094373 2.422018 1.074106 0.000000 5 H 2.091206 3.040868 1.071958 1.820815 0.000000 6 C 1.506502 2.208205 2.485786 3.472180 2.733879 7 H 2.142551 3.041227 2.694263 3.754598 2.554646 8 H 2.146702 2.428249 3.334540 4.225939 3.714640 9 C 2.943660 3.693395 3.062939 3.868915 2.863345 10 H 3.693418 4.572569 3.648470 4.501663 3.140074 11 C 3.062927 3.648342 2.851767 3.328113 2.809494 12 H 3.868752 4.501444 3.327959 3.628689 3.066792 13 H 2.864709 3.141477 2.810746 3.068406 3.146749 14 C 2.520448 3.081176 3.263824 4.172387 3.375772 15 H 2.762236 2.951068 3.650037 4.385634 4.013629 16 H 3.449229 4.009585 4.215798 5.181942 4.189640 6 7 8 9 10 6 C 0.000000 7 H 1.083603 0.000000 8 H 1.084313 1.753549 0.000000 9 C 2.520441 2.762268 3.449097 0.000000 10 H 3.081149 2.951083 4.009424 1.075989 0.000000 11 C 3.263856 3.650154 4.215698 1.316574 2.074287 12 H 4.172234 4.385499 5.181699 2.094278 2.422043 13 H 3.376619 4.014385 4.190412 2.090862 3.040451 14 C 1.571993 2.175875 2.179067 1.506496 2.208153 15 H 2.175830 3.056408 2.483859 2.142569 3.041207 16 H 2.179221 2.484070 2.483044 2.146683 2.428129 11 12 13 14 15 11 C 0.000000 12 H 1.074083 0.000000 13 H 1.071090 1.819968 0.000000 14 C 2.485805 3.472068 2.734029 0.000000 15 H 2.694220 3.754535 2.554786 1.083594 0.000000 16 H 3.334574 4.225823 3.714554 1.084373 1.753555 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): 4.6361297 3.4712855 2.2618477 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7537867980 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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:\Transition structures experiment\OTCABTS(f)iii.chk" B after Tr= 0.000041 0.000122 -0.000008 Rot= 1.000000 -0.000003 0.000098 -0.000005 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724111. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.680109283 A.U. after 10 cycles NFock= 10 Conv=0.65D-08 -V/T= 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=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 -0.002921236 0.000954026 -0.000139246 2 1 -0.000259167 0.000256786 -0.000040036 3 6 -0.010091503 0.000413134 -0.000930256 4 1 -0.001395103 0.000385598 -0.000173576 5 1 -0.001058469 -0.000111287 0.000085930 6 6 0.000584582 -0.001554377 -0.000793604 7 1 0.000187311 -0.000248998 -0.000146561 8 1 0.000156493 -0.000115504 -0.000311245 9 6 0.002892585 0.000855206 0.000250052 10 1 0.000218986 0.000219065 0.000039151 11 6 0.010497845 0.000638171 0.000281137 12 1 0.001409843 0.000365331 0.000157092 13 1 0.000684363 -0.000142683 0.000461223 14 6 -0.000527633 -0.001521945 0.000782329 15 1 -0.000185994 -0.000252628 0.000156936 16 1 -0.000192903 -0.000139894 0.000320673 ------------------------------------------------------------------- Cartesian Forces: Max 0.010497845 RMS 0.002262303 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 = 0.000001447 at pt 72 Maximum DWI gradient std dev = 0.037046955 at pt 59 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31436 NET REACTION COORDINATE UP TO THIS POINT = 5.02776 # 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 -1.450915 -0.024184 0.289352 2 1 0 -1.918886 0.060371 1.254526 3 6 0 -1.414942 -1.189835 -0.322685 4 1 0 -1.853845 -2.071435 0.106798 5 1 0 -0.947644 -1.313398 -1.277509 6 6 0 -0.753086 1.206186 -0.229056 7 1 0 -0.785101 1.233511 -1.311840 8 1 0 -1.231388 2.105072 0.142622 9 6 0 1.451097 -0.019588 -0.289134 10 1 0 1.918949 0.066161 -1.254230 11 6 0 1.418862 -1.185278 0.322355 12 1 0 1.861067 -2.065652 -0.106460 13 1 0 0.947903 -1.310352 1.277522 14 6 0 0.749259 1.208604 0.229115 15 1 0 0.781287 1.236103 1.311914 16 1 0 1.224379 2.108966 -0.142720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075968 0.000000 3 C 1.317052 2.074745 0.000000 4 H 2.094497 2.422005 1.074389 0.000000 5 H 2.090552 3.040025 1.070198 1.819925 0.000000 6 C 1.506493 2.207486 2.487515 3.473797 2.735947 7 H 2.142176 3.041046 2.692161 3.751988 2.552321 8 H 2.145566 2.426888 3.332659 4.222789 3.712576 9 C 2.959111 3.707569 3.095930 3.910177 2.899102 10 H 3.707666 4.585070 3.682408 4.544853 3.181364 11 C 3.095940 3.682546 2.906293 3.397403 2.859428 12 H 3.910688 4.545360 3.397947 3.721032 3.134661 13 H 2.895693 3.177718 2.856260 3.130437 3.181398 14 C 2.522728 3.080406 3.277309 4.189244 3.392623 15 H 2.759833 2.945603 3.657937 4.397275 4.024210 16 H 3.448799 4.003643 4.228533 5.197449 4.209276 6 7 8 9 10 6 C 0.000000 7 H 1.083602 0.000000 8 H 1.083934 1.753354 0.000000 9 C 2.522807 2.759849 3.449104 0.000000 10 H 3.080651 2.945829 4.004120 1.075941 0.000000 11 C 3.277271 3.657674 4.228774 1.316735 2.074080 12 H 4.189719 4.397683 5.198101 2.094713 2.421850 13 H 3.390591 4.022355 4.207426 2.091336 3.040968 14 C 1.570658 2.174724 2.175798 1.506524 2.207638 15 H 2.174807 3.055758 2.484594 2.142138 3.041074 16 H 2.175508 2.484205 2.472292 2.145595 2.427124 11 12 13 14 15 11 C 0.000000 12 H 1.074470 0.000000 13 H 1.072283 1.822019 0.000000 14 C 2.487515 3.474116 2.735646 0.000000 15 H 2.692362 3.752239 2.552132 1.083621 0.000000 16 H 3.332590 4.223047 3.712851 1.083814 1.753333 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): 4.6537756 3.4037843 2.2379798 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.2201210433 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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:\Transition structures experiment\OTCABTS(f)iii.chk" B after Tr= -0.000095 0.000145 0.000018 Rot= 1.000000 0.000005 0.000066 0.000013 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724083. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.681618378 A.U. after 10 cycles NFock= 10 Conv=0.67D-08 -V/T= 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=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 -0.002634736 0.000071634 -0.000659735 2 1 -0.000190653 0.000146221 0.000007440 3 6 -0.010129442 0.001181678 0.001034834 4 1 -0.000932456 0.000500169 -0.000123479 5 1 -0.000109262 -0.000207234 -0.001141825 6 6 0.001091970 -0.001598520 -0.000814780 7 1 0.000120342 -0.000224270 -0.000172465 8 1 -0.000196255 0.000103458 -0.000287746 9 6 0.002700686 0.000367044 0.000364459 10 1 0.000277831 0.000247349 -0.000002468 11 6 0.009159439 0.000707405 0.000542947 12 1 0.000878566 0.000575715 0.000173546 13 1 0.001005665 -0.000118459 -0.000174864 14 6 -0.001189277 -0.001685462 0.000834492 15 1 -0.000120678 -0.000218799 0.000151748 16 1 0.000268261 0.000152070 0.000267896 ------------------------------------------------------------------- Cartesian Forces: Max 0.010129442 RMS 0.002138087 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 = 0.000001526 at pt 78 Maximum DWI gradient std dev = 0.100511604 at pt 29 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 -1.451034 -0.024531 0.289043 2 1 0 -1.918827 0.059632 1.254367 3 6 0 -1.415424 -1.189490 -0.322440 4 1 0 -1.852000 -2.071284 0.107309 5 1 0 -0.944210 -1.313323 -1.278092 6 6 0 -0.752706 1.206263 -0.228923 7 1 0 -0.785480 1.233703 -1.311851 8 1 0 -1.233346 2.104879 0.142168 9 6 0 1.451133 -0.019867 -0.289087 10 1 0 1.918911 0.066051 -1.254304 11 6 0 1.419039 -1.185071 0.322478 12 1 0 1.858478 -2.065336 -0.107387 13 1 0 0.949952 -1.310325 1.277496 14 6 0 0.748843 1.208635 0.228970 15 1 0 0.781512 1.236173 1.311890 16 1 0 1.226745 2.108799 -0.142078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075995 0.000000 3 C 1.316173 2.073655 0.000000 4 H 2.093561 2.420953 1.073705 0.000000 5 H 2.091356 3.041091 1.072683 1.821516 0.000000 6 C 1.506919 2.207884 2.487483 3.473300 2.736009 7 H 2.142190 3.041118 2.692142 3.751589 2.552191 8 H 2.145541 2.426913 3.331949 4.221882 3.712795 9 C 2.959194 3.707452 3.096172 3.908469 2.896347 10 H 3.707649 4.584944 3.682737 4.543343 3.178160 11 C 3.096012 3.682262 2.906909 3.395786 2.857134 12 H 3.908314 4.542896 3.395849 3.716689 3.129078 13 H 2.897420 3.179184 2.858217 3.130389 3.181020 14 C 2.522651 3.080278 3.277058 4.187726 3.390861 15 H 2.760408 2.946081 3.658061 4.396098 4.023189 16 H 3.450719 4.005467 4.229929 5.197495 4.208859 6 7 8 9 10 6 C 0.000000 7 H 1.083772 0.000000 8 H 1.084544 1.753199 0.000000 9 C 2.522680 2.760420 3.450645 0.000000 10 H 3.080426 2.946261 4.005457 1.076030 0.000000 11 C 3.277040 3.658059 4.229826 1.316337 2.073986 12 H 4.187650 4.396010 5.197341 2.093535 2.421132 13 H 3.391394 4.023496 4.209440 2.090610 3.040280 14 C 1.569815 2.174605 2.177123 1.506920 2.207863 15 H 2.174585 3.056057 2.486474 2.142231 3.041087 16 H 2.177232 2.486606 2.476461 2.145502 2.426718 11 12 13 14 15 11 C 0.000000 12 H 1.073666 0.000000 13 H 1.071350 1.820265 0.000000 14 C 2.487515 3.473227 2.735874 0.000000 15 H 2.692173 3.751555 2.552294 1.083762 0.000000 16 H 3.332022 4.221812 3.712440 1.084603 1.753206 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): 4.6545983 3.4037439 2.2380785 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.2304978705 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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:\Transition structures experiment\OTCABTS(f)iii.chk" B after Tr= 0.000102 -0.000007 -0.000022 Rot= 1.000000 -0.000006 0.000007 -0.000014 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.681621935 A.U. after 9 cycles NFock= 9 Conv=0.54D-08 -V/T= 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=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 -0.002586379 0.001056276 -0.000064283 2 1 -0.000223849 0.000242022 -0.000005448 3 6 -0.008603910 0.000382420 -0.001223151 4 1 -0.001271693 0.000124235 -0.000027651 5 1 -0.001130793 -0.000043439 0.000418526 6 6 0.000429089 -0.001350083 -0.001009962 7 1 0.000199115 -0.000265663 -0.000084703 8 1 0.000199954 -0.000168183 -0.000324880 9 6 0.002565448 0.000904737 0.000173226 10 1 0.000174652 0.000200457 0.000019098 11 6 0.009168189 0.000715081 0.000282064 12 1 0.001287807 0.000099107 -0.000011651 13 1 0.000596831 -0.000128863 0.000434672 14 6 -0.000372759 -0.001306727 0.000990596 15 1 -0.000199637 -0.000270266 0.000095023 16 1 -0.000232062 -0.000191112 0.000338523 ------------------------------------------------------------------- Cartesian Forces: Max 0.009168189 RMS 0.001976567 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000054766 Magnitude of corrector gradient = 0.0141589872 Magnitude of analytic gradient = 0.0136940610 Magnitude of difference = 0.0018605210 Angle between gradients (degrees)= 7.4178 Pt 17 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001043 at pt 73 Maximum DWI gradient std dev = 0.052620222 at pt 39 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 -1.450916 -0.024221 0.289211 2 1 0 -1.918291 0.059881 1.254725 3 6 0 -1.415089 -1.189680 -0.322654 4 1 0 -1.852981 -2.071317 0.106995 5 1 0 -0.947594 -1.312920 -1.278370 6 6 0 -0.753031 1.206085 -0.228956 7 1 0 -0.785097 1.233677 -1.311817 8 1 0 -1.231816 2.104869 0.142561 9 6 0 1.451098 -0.019603 -0.289050 10 1 0 1.918484 0.065875 -1.254411 11 6 0 1.418918 -1.185176 0.322407 12 1 0 1.860079 -2.065451 -0.106780 13 1 0 0.948861 -1.310076 1.278014 14 6 0 0.749196 1.208485 0.229024 15 1 0 0.781276 1.236235 1.311892 16 1 0 1.224955 2.108776 -0.142595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075978 0.000000 3 C 1.316799 2.074305 0.000000 4 H 2.094149 2.421478 1.074072 0.000000 5 H 2.090787 3.040297 1.071042 1.820474 0.000000 6 C 1.506385 2.207470 2.487326 3.473343 2.735783 7 H 2.142176 3.041228 2.692210 3.751851 2.551996 8 H 2.145353 2.426960 3.332277 4.222279 3.712292 9 C 2.959070 3.707066 3.096004 3.909388 2.899163 10 H 3.707256 4.584391 3.682024 4.543672 3.180574 11 C 3.095944 3.681895 2.906497 3.396612 2.859928 12 H 3.909747 4.543876 3.397102 3.719213 3.134000 13 H 2.896565 3.177717 2.857428 3.130670 3.183026 14 C 2.522634 3.080071 3.277144 4.188474 3.392465 15 H 2.759947 2.945290 3.657981 4.396701 4.024505 16 H 3.449119 4.003806 4.228719 5.197033 4.209270 6 7 8 9 10 6 C 0.000000 7 H 1.083687 0.000000 8 H 1.084008 1.753211 0.000000 9 C 2.522718 2.759951 3.449304 0.000000 10 H 3.080362 2.945574 4.004175 1.075955 0.000000 11 C 3.277116 3.657762 4.228845 1.316615 2.073897 12 H 4.188820 4.396966 5.197456 2.094273 2.421367 13 H 3.390938 4.022999 4.207904 2.091232 3.040820 14 C 1.570490 2.174599 2.176095 1.506408 2.207571 15 H 2.174677 3.055713 2.484834 2.142150 3.041200 16 H 2.175945 2.484590 2.473267 2.145364 2.427048 11 12 13 14 15 11 C 0.000000 12 H 1.074108 0.000000 13 H 1.072259 1.821692 0.000000 14 C 2.487340 3.473539 2.735579 0.000000 15 H 2.692378 3.752009 2.552044 1.083699 0.000000 16 H 3.332261 4.222420 3.712533 1.083961 1.753200 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): 4.6544794 3.4037841 2.2381739 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.2297469557 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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:\Transition structures experiment\OTCABTS(f)iii.chk" B after Tr= -0.000078 0.000012 0.000014 Rot= 1.000000 -0.000002 -0.000016 0.000013 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.681622411 A.U. after 9 cycles NFock= 9 Conv=0.43D-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 Calling FoFJK, ICntrl= 2147 FMM=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 -0.002613374 0.000238223 -0.000414976 2 1 -0.000198196 0.000195600 0.000007906 3 6 -0.009672370 0.001042752 0.000213618 4 1 -0.001056962 0.000317893 -0.000067622 5 1 -0.000405620 -0.000178819 -0.000587950 6 6 0.000978023 -0.001468114 -0.000981440 7 1 0.000120262 -0.000255817 -0.000128643 8 1 -0.000113199 0.000085663 -0.000270607 9 6 0.002656454 0.000410232 0.000248828 10 1 0.000260596 0.000261018 -0.000004639 11 6 0.009065773 0.000778881 0.000697009 12 1 0.001027446 0.000357194 0.000092653 13 1 0.000956392 -0.000123045 -0.000167283 14 6 -0.001027551 -0.001509519 0.000983901 15 1 -0.000124026 -0.000253806 0.000115444 16 1 0.000146352 0.000101663 0.000263802 ------------------------------------------------------------------- Cartesian Forces: Max 0.009672370 RMS 0.002067629 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000034120 Magnitude of corrector gradient = 0.0138441137 Magnitude of analytic gradient = 0.0143249546 Magnitude of difference = 0.0015920468 Angle between gradients (degrees)= 6.1779 Pt 17 Step number 3 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001216 at pt 78 Maximum DWI gradient std dev = 0.097832990 at pt 29 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 = 0.31425 NET REACTION COORDINATE UP TO THIS POINT = 5.34201 # OF POINTS ALONG THE PATH = 17 # 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 -1.459168 -0.022857 0.288275 2 1 0 -1.926897 0.068508 1.253173 3 6 0 -1.443642 -1.187242 -0.323601 4 1 0 -1.892825 -2.062191 0.106143 5 1 0 -0.969218 -1.318704 -1.278624 6 6 0 -0.749987 1.202250 -0.232440 7 1 0 -0.779416 1.223358 -1.315817 8 1 0 -1.233368 2.103991 0.130174 9 6 0 1.459091 -0.018142 -0.288666 10 1 0 1.926531 0.075514 -1.253544 11 6 0 1.447118 -1.182842 0.324053 12 1 0 1.898305 -2.055933 -0.106885 13 1 0 0.980142 -1.315934 1.278124 14 6 0 0.746111 1.204516 0.232478 15 1 0 0.775307 1.225465 1.315836 16 1 0 1.227045 2.107927 -0.129778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076172 0.000000 3 C 1.315457 2.072839 0.000000 4 H 2.092873 2.420066 1.073304 0.000000 5 H 2.091518 3.041629 1.074444 1.823020 0.000000 6 C 1.508300 2.208514 2.489808 3.475240 2.738207 7 H 2.142014 3.041398 2.690108 3.749198 2.549409 8 H 2.144635 2.425963 3.329015 4.218120 3.710704 9 C 2.974747 3.721517 3.129517 3.945802 2.927143 10 H 3.721537 4.597019 3.717178 4.583232 3.214006 11 C 3.129433 3.716601 2.962427 3.460630 2.902709 12 H 3.944893 4.582050 3.459798 3.797115 3.184206 13 H 2.932931 3.219965 2.908060 3.191297 3.215116 14 C 2.524443 3.078523 3.290099 4.201347 3.404765 15 H 2.758091 2.940132 3.665057 4.403517 4.030805 16 H 3.454091 4.002390 4.245972 5.213361 4.229092 6 7 8 9 10 6 C 0.000000 7 H 1.083982 0.000000 8 H 1.085487 1.752848 0.000000 9 C 2.524390 2.758129 3.453724 0.000000 10 H 3.078300 2.939995 4.001793 1.076226 0.000000 11 C 3.290231 3.665574 4.245688 1.316091 2.074153 12 H 4.200592 4.402892 5.212344 2.092497 2.420474 13 H 3.408284 4.033928 4.232410 2.090093 3.039922 14 C 1.566672 2.173661 2.176661 1.508252 2.208234 15 H 2.173526 3.056594 2.492464 2.142089 3.041285 16 H 2.177026 2.492998 2.474110 2.144588 2.425455 11 12 13 14 15 11 C 0.000000 12 H 1.073110 0.000000 13 H 1.070529 1.819031 0.000000 14 C 2.489835 3.474658 2.738762 0.000000 15 H 2.689778 3.748710 2.549919 1.083954 0.000000 16 H 3.329198 4.217682 3.710253 1.085669 1.752885 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): 4.6729466 3.3381884 2.2145084 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.7083769365 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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:\Transition structures experiment\OTCABTS(f)iii.chk" B after Tr= 0.000157 0.000050 -0.000029 Rot= 1.000000 -0.000004 0.000070 -0.000026 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724053. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.682935959 A.U. after 10 cycles NFock= 10 Conv=0.69D-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 Calling FoFJK, ICntrl= 2147 FMM=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 -0.002272328 0.001911428 0.000310749 2 1 -0.000116456 0.000282720 -0.000054157 3 6 -0.006278458 -0.000290348 -0.002381417 4 1 -0.001389492 -0.000052010 0.000025484 5 1 -0.001763195 0.000087857 0.001322727 6 6 -0.000738853 -0.001147173 -0.001091912 7 1 0.000368711 -0.000278381 -0.000002952 8 1 0.000679965 -0.000535991 -0.000412071 9 6 0.002147292 0.001340504 0.000270432 10 1 -0.000042216 0.000085785 0.000052144 11 6 0.008030647 0.000761071 -0.000578412 12 1 0.001505608 -0.000202412 -0.000139173 13 1 0.000113360 -0.000085159 0.001132100 14 6 0.000900950 -0.000982967 0.001066477 15 1 -0.000366411 -0.000287210 0.000034309 16 1 -0.000779125 -0.000607714 0.000445670 ------------------------------------------------------------------- Cartesian Forces: Max 0.008030647 RMS 0.001738096 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 = 0.000005216 at pt 21 Maximum DWI gradient std dev = 0.200987262 at pt 59 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 -1.458926 -0.022063 0.288642 2 1 0 -1.925591 0.069173 1.253854 3 6 0 -1.442492 -1.187699 -0.324153 4 1 0 -1.896541 -2.061899 0.104931 5 1 0 -0.976962 -1.317831 -1.279008 6 6 0 -0.751285 1.201712 -0.232506 7 1 0 -0.777829 1.223090 -1.315521 8 1 0 -1.228790 2.103873 0.131272 9 6 0 1.459029 -0.017489 -0.288459 10 1 0 1.925303 0.074878 -1.253671 11 6 0 1.446532 -1.183002 0.323848 12 1 0 1.903591 -2.055900 -0.104963 13 1 0 0.977217 -1.315091 1.279607 14 6 0 0.747471 1.204101 0.232553 15 1 0 0.773979 1.225506 1.315578 16 1 0 1.221907 2.107764 -0.131230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075981 0.000000 3 C 1.317002 2.074419 0.000000 4 H 2.094323 2.421226 1.074476 0.000000 5 H 2.090174 3.039583 1.070234 1.820591 0.000000 6 C 1.506644 2.207013 2.489067 3.475145 2.737552 7 H 2.141878 3.041475 2.690073 3.749715 2.548974 8 H 2.144139 2.426052 3.329794 4.219034 3.709496 9 C 2.974479 3.720470 3.128817 3.948952 2.933620 10 H 3.720368 4.595335 3.714856 4.584552 3.219227 11 C 3.129010 3.715382 2.960808 3.463599 2.908719 12 H 3.949423 4.585298 3.463826 3.805929 3.196985 13 H 2.930652 3.216075 2.905730 3.193128 3.219523 14 C 2.524839 3.078373 3.290375 4.204027 3.408610 15 H 2.756245 2.937447 3.664017 4.405040 4.033141 16 H 3.449539 3.997631 4.242207 5.212157 4.229316 6 7 8 9 10 6 C 0.000000 7 H 1.083551 0.000000 8 H 1.083623 1.752813 0.000000 9 C 2.524891 2.756343 3.449743 0.000000 10 H 3.078419 2.937540 3.997899 1.075908 0.000000 11 C 3.290409 3.663959 4.242403 1.316624 2.073657 12 H 4.204364 4.405366 5.212613 2.094380 2.420789 13 H 3.407125 4.032027 4.227819 2.091590 3.041115 14 C 1.569253 2.173346 2.173811 1.506669 2.207102 15 H 2.173375 3.054635 2.487005 2.141790 3.041469 16 H 2.173632 2.486792 2.464719 2.144213 2.426369 11 12 13 14 15 11 C 0.000000 12 H 1.074585 0.000000 13 H 1.072930 1.823185 0.000000 14 C 2.489033 3.475362 2.737779 0.000000 15 H 2.690124 3.749879 2.548967 1.083561 0.000000 16 H 3.329669 4.219181 3.710293 1.083529 1.752790 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): 4.6733549 3.3383573 2.2148470 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.7156083747 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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:\Transition structures experiment\OTCABTS(f)iii.chk" B after Tr= -0.000185 0.000034 0.000041 Rot= 1.000000 0.000009 -0.000010 0.000027 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724053. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.682942900 A.U. after 10 cycles NFock= 10 Conv=0.32D-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 Calling FoFJK, ICntrl= 2147 FMM=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 -0.002338149 -0.000136587 -0.000637650 2 1 -0.000151242 0.000157931 0.000051544 3 6 -0.009182121 0.001225323 0.001327069 4 1 -0.000668496 0.000533195 -0.000127766 5 1 0.000055198 -0.000268931 -0.001245945 6 6 0.001376601 -0.001642856 -0.001009663 7 1 0.000030974 -0.000229140 -0.000256902 8 1 -0.000349904 0.000344554 -0.000207017 9 6 0.002378776 0.000246389 0.000376515 10 1 0.000253708 0.000258335 -0.000077326 11 6 0.008018628 0.000559524 0.000610833 12 1 0.000616444 0.000610964 0.000214393 13 1 0.001046149 -0.000081439 -0.000476910 14 6 -0.001461484 -0.001734818 0.001030776 15 1 -0.000029184 -0.000221201 0.000243520 16 1 0.000404103 0.000378756 0.000184527 ------------------------------------------------------------------- Cartesian Forces: Max 0.009182121 RMS 0.001945492 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000296435 Magnitude of corrector gradient = 0.0121602559 Magnitude of analytic gradient = 0.0134787638 Magnitude of difference = 0.0042934900 Angle between gradients (degrees)= 18.3649 Pt 18 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000876 at pt 21 Maximum DWI gradient std dev = 0.056018881 at pt 59 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 -1.459149 -0.022728 0.288298 2 1 0 -1.926235 0.068442 1.253464 3 6 0 -1.443497 -1.187274 -0.323718 4 1 0 -1.892836 -2.062085 0.106170 5 1 0 -0.970945 -1.318432 -1.278835 6 6 0 -0.750140 1.202095 -0.232429 7 1 0 -0.779293 1.223214 -1.315885 8 1 0 -1.232793 2.103797 0.130118 9 6 0 1.459062 -0.018049 -0.288584 10 1 0 1.925638 0.075063 -1.253859 11 6 0 1.447136 -1.182765 0.324044 12 1 0 1.898571 -2.055970 -0.106667 13 1 0 0.980144 -1.315254 1.278999 14 6 0 0.746266 1.204411 0.232430 15 1 0 0.775191 1.225421 1.315880 16 1 0 1.226271 2.107719 -0.129860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076117 0.000000 3 C 1.315665 2.073007 0.000000 4 H 2.092900 2.420030 1.073315 0.000000 5 H 2.091194 3.041140 1.073665 1.822400 0.000000 6 C 1.507992 2.208222 2.489610 3.474949 2.738023 7 H 2.141957 3.041468 2.689984 3.749055 2.549131 8 H 2.144381 2.425992 3.328890 4.217915 3.710171 9 C 2.974688 3.720971 3.129404 3.945775 2.928571 10 H 3.720832 4.596045 3.716144 4.582338 3.214443 11 C 3.129450 3.716042 2.962326 3.460648 2.904263 12 H 3.945168 4.581727 3.459937 3.797381 3.186230 13 H 2.932961 3.219054 2.908456 3.191755 3.217028 14 C 2.524449 3.078180 3.290063 4.201285 3.405505 15 H 2.757912 2.939422 3.664963 4.403347 4.031467 16 H 3.453280 4.001316 4.245258 5.212658 4.229233 6 7 8 9 10 6 C 0.000000 7 H 1.084054 0.000000 8 H 1.085109 1.752716 0.000000 9 C 2.524377 2.757954 3.453060 0.000000 10 H 3.077874 2.939174 4.000855 1.076159 0.000000 11 C 3.290173 3.665391 4.245129 1.316062 2.073855 12 H 4.200770 4.402977 5.212022 2.092698 2.420348 13 H 3.408129 4.033964 4.231658 2.090316 3.040116 14 C 1.566949 2.173697 2.176244 1.507959 2.208030 15 H 2.173579 3.056569 2.491903 2.142009 3.041448 16 H 2.176437 2.492246 2.472771 2.144359 2.425732 11 12 13 14 15 11 C 0.000000 12 H 1.073216 0.000000 13 H 1.071248 1.819955 0.000000 14 C 2.489622 3.474604 2.738379 0.000000 15 H 2.689723 3.748753 2.549195 1.084041 0.000000 16 H 3.328978 4.217681 3.709745 1.085184 1.752737 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): 4.6733730 3.3382146 2.2146964 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.7157733902 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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:\Transition structures experiment\OTCABTS(f)iii.chk" B after Tr= 0.000145 -0.000036 -0.000026 Rot= 1.000000 0.000009 -0.000005 -0.000027 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724053. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.682945129 A.U. after 9 cycles NFock= 9 Conv=0.95D-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 Calling FoFJK, ICntrl= 2147 FMM=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 -0.002225677 0.001580753 0.000201991 2 1 -0.000136530 0.000271844 -0.000021800 3 6 -0.006719696 0.000014689 -0.001789158 4 1 -0.001351150 -0.000063293 0.000039916 5 1 -0.001425522 0.000022777 0.000848186 6 6 -0.000479497 -0.001235015 -0.001248767 7 1 0.000343630 -0.000278410 0.000042437 8 1 0.000521880 -0.000336813 -0.000339571 9 6 0.002142112 0.001228197 0.000150395 10 1 0.000020718 0.000140671 0.000017660 11 6 0.007855639 0.000683446 -0.000027716 12 1 0.001417709 -0.000141127 -0.000103738 13 1 0.000369068 -0.000092025 0.000651491 14 6 0.000573062 -0.001151516 0.001250652 15 1 -0.000337170 -0.000282312 -0.000024825 16 1 -0.000568576 -0.000361864 0.000352848 ------------------------------------------------------------------- Cartesian Forces: Max 0.007855639 RMS 0.001704518 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000199988 Magnitude of corrector gradient = 0.0123911261 Magnitude of analytic gradient = 0.0118092477 Magnitude of difference = 0.0036313035 Angle between gradients (degrees)= 17.0401 Pt 18 Step number 3 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005034 at pt 22 Maximum DWI gradient std dev = 0.179624132 at pt 59 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 -1.458959 -0.022124 0.288559 2 1 0 -1.925547 0.068936 1.253872 3 6 0 -1.442688 -1.187628 -0.324112 4 1 0 -1.895959 -2.062027 0.105072 5 1 0 -0.975956 -1.317770 -1.279171 6 6 0 -0.751175 1.201726 -0.232501 7 1 0 -0.777922 1.223190 -1.315542 8 1 0 -1.229283 2.103809 0.131140 9 6 0 1.459007 -0.017537 -0.288471 10 1 0 1.925053 0.074748 -1.253888 11 6 0 1.446645 -1.182964 0.323925 12 1 0 1.902623 -2.056037 -0.105261 13 1 0 0.978302 -1.314839 1.279906 14 6 0 0.747354 1.204105 0.232542 15 1 0 0.774005 1.225569 1.315593 16 1 0 1.222536 2.107707 -0.131030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076023 0.000000 3 C 1.316826 2.074161 0.000000 4 H 2.094240 2.421079 1.074351 0.000000 5 H 2.090399 3.039899 1.070939 1.821113 0.000000 6 C 1.506742 2.207186 2.489095 3.475136 2.737500 7 H 2.141905 3.041584 2.690146 3.749773 2.548925 8 H 2.144090 2.426112 3.329617 4.218925 3.709495 9 C 2.974476 3.720417 3.128932 3.948495 2.932770 10 H 3.720223 4.595216 3.714801 4.583963 3.218012 11 C 3.129111 3.715338 2.961118 3.463185 2.908107 12 H 3.948687 4.584500 3.463110 3.804405 3.195203 13 H 2.931573 3.216807 2.906931 3.193728 3.219939 14 C 2.524795 3.078331 3.290369 4.203685 3.408068 15 H 2.756386 2.937548 3.664134 4.404810 4.032832 16 H 3.450022 3.998121 4.242632 5.212239 4.229123 6 7 8 9 10 6 C 0.000000 7 H 1.083584 0.000000 8 H 1.083778 1.752742 0.000000 9 C 2.524804 2.756470 3.450084 0.000000 10 H 3.078231 2.937481 3.998152 1.075985 0.000000 11 C 3.290405 3.664168 4.242715 1.316587 2.073694 12 H 4.203790 4.404932 5.212393 2.094241 2.420763 13 H 3.407575 4.032650 4.228504 2.091382 3.040954 14 C 1.569031 2.173337 2.174130 1.506756 2.207237 15 H 2.173324 3.054726 2.487448 2.141859 3.041633 16 H 2.174082 2.487422 2.465799 2.144147 2.426367 11 12 13 14 15 11 C 0.000000 12 H 1.074418 0.000000 13 H 1.072678 1.822754 0.000000 14 C 2.489067 3.475239 2.737771 0.000000 15 H 2.690145 3.749872 2.548859 1.083592 0.000000 16 H 3.329523 4.218998 3.710015 1.083734 1.752732 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): 4.6734004 3.3382557 2.2148398 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.7151236291 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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:\Transition structures experiment\OTCABTS(f)iii.chk" B after Tr= -0.000116 0.000029 0.000024 Rot= 1.000000 -0.000005 0.000003 0.000022 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724053. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.682948736 A.U. after 9 cycles NFock= 9 Conv=0.79D-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 Calling FoFJK, ICntrl= 2147 FMM=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 -0.002349972 0.000035828 -0.000484907 2 1 -0.000147618 0.000193004 0.000024091 3 6 -0.008737758 0.001039870 0.000742349 4 1 -0.000753259 0.000480082 -0.000119271 5 1 -0.000243031 -0.000225237 -0.000805177 6 6 0.001196534 -0.001569169 -0.001041946 7 1 0.000053586 -0.000247116 -0.000240499 8 1 -0.000247561 0.000278161 -0.000215280 9 6 0.002360846 0.000283281 0.000323078 10 1 0.000198539 0.000250359 -0.000041088 11 6 0.008032977 0.000626662 0.000506689 12 1 0.000724851 0.000526810 0.000177302 13 1 0.000918591 -0.000099079 -0.000318283 14 6 -0.001227540 -0.001622673 0.001059414 15 1 -0.000049265 -0.000243861 0.000232321 16 1 0.000270080 0.000293077 0.000201205 ------------------------------------------------------------------- Cartesian Forces: Max 0.008737758 RMS 0.001876737 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000157072 Magnitude of corrector gradient = 0.0120718662 Magnitude of analytic gradient = 0.0130024149 Magnitude of difference = 0.0031629021 Angle between gradients (degrees)= 13.8583 Pt 18 Step number 4 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001858 at pt 24 Maximum DWI gradient std dev = 0.079226190 at pt 59 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 -1.459134 -0.022658 0.288333 2 1 0 -1.926027 0.068473 1.253593 3 6 0 -1.443422 -1.187303 -0.323796 4 1 0 -1.892971 -2.062130 0.106109 5 1 0 -0.971910 -1.318280 -1.278911 6 6 0 -0.750226 1.202037 -0.232434 7 1 0 -0.779200 1.223226 -1.315874 8 1 0 -1.232384 2.103781 0.130241 9 6 0 1.459064 -0.017995 -0.288551 10 1 0 1.925364 0.074899 -1.253965 11 6 0 1.447124 -1.182766 0.324019 12 1 0 1.898832 -2.056067 -0.106578 13 1 0 0.979954 -1.315088 1.279309 14 6 0 0.746368 1.204367 0.232446 15 1 0 0.775130 1.225464 1.315886 16 1 0 1.225795 2.107701 -0.130013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076114 0.000000 3 C 1.315806 2.073171 0.000000 4 H 2.093052 2.420182 1.073423 0.000000 5 H 2.090999 3.040888 1.073184 1.822073 0.000000 6 C 1.507855 2.208110 2.489540 3.474948 2.737929 7 H 2.141965 3.041517 2.689992 3.749145 2.549069 8 H 2.144330 2.426012 3.328951 4.218029 3.709994 9 C 2.974676 3.720823 3.129368 3.945932 2.929367 10 H 3.720622 4.595770 3.715789 4.582181 3.214929 11 C 3.129451 3.715892 2.962252 3.460781 2.905078 12 H 3.945459 4.581843 3.460144 3.797768 3.187453 13 H 2.932842 3.218637 2.908440 3.191891 3.217806 14 C 2.524471 3.078098 3.290086 4.201437 3.405940 15 H 2.757828 2.939177 3.664966 4.403476 4.031843 16 H 3.452866 4.000849 4.244916 5.212480 4.229328 6 7 8 9 10 6 C 0.000000 7 H 1.084034 0.000000 8 H 1.084966 1.752713 0.000000 9 C 2.524398 2.757869 3.452711 0.000000 10 H 3.077783 2.938903 4.000470 1.076146 0.000000 11 C 3.290178 3.665319 4.244844 1.316083 2.073757 12 H 4.201022 4.403182 5.211999 2.092904 2.420376 13 H 3.408050 4.033935 4.231248 2.090498 3.040287 14 C 1.567134 2.173708 2.175971 1.507827 2.207974 15 H 2.173604 3.056486 2.491447 2.142002 3.041541 16 H 2.176091 2.491699 2.471921 2.144325 2.425891 11 12 13 14 15 11 C 0.000000 12 H 1.073364 0.000000 13 H 1.071605 1.820459 0.000000 14 C 2.489548 3.474701 2.738273 0.000000 15 H 2.689786 3.748941 2.549058 1.084027 0.000000 16 H 3.329009 4.217878 3.709732 1.085006 1.752731 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): 4.6733927 3.3381978 2.2147316 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.7160124675 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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:\Transition structures experiment\OTCABTS(f)iii.chk" B after Tr= 0.000093 -0.000028 -0.000018 Rot= 1.000000 0.000005 -0.000009 -0.000018 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724053. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.682949024 A.U. after 9 cycles NFock= 9 Conv=0.67D-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 Calling FoFJK, ICntrl= 2147 FMM=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 -0.002224188 0.001389747 0.000124905 2 1 -0.000130947 0.000258838 -0.000020282 3 6 -0.007011356 0.000157056 -0.001389037 4 1 -0.001297486 -0.000003551 0.000025518 5 1 -0.001218891 -0.000016566 0.000553317 6 6 -0.000336246 -0.001263145 -0.001243875 7 1 0.000323338 -0.000277611 0.000032419 8 1 0.000439817 -0.000268367 -0.000325855 9 6 0.002156935 0.001145898 0.000119689 10 1 0.000043564 0.000166074 0.000015914 11 6 0.007793615 0.000618112 0.000190674 12 1 0.001342462 -0.000051961 -0.000062892 13 1 0.000500871 -0.000086127 0.000415028 14 6 0.000400375 -0.001208409 0.001253064 15 1 -0.000315642 -0.000279849 -0.000021173 16 1 -0.000466219 -0.000280140 0.000332587 ------------------------------------------------------------------- Cartesian Forces: Max 0.007793615 RMS 0.001699028 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000113931 Magnitude of corrector gradient = 0.0122866554 Magnitude of analytic gradient = 0.0117712145 Magnitude of difference = 0.0027386218 Angle between gradients (degrees)= 12.8412 Pt 18 Step number 5 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004864 at pt 23 Maximum DWI gradient std dev = 0.165596238 at pt 59 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 -1.458990 -0.022177 0.288515 2 1 0 -1.925557 0.068813 1.253859 3 6 0 -1.442809 -1.187582 -0.324081 4 1 0 -1.895592 -2.062092 0.105173 5 1 0 -0.975287 -1.317779 -1.279216 6 6 0 -0.751099 1.201748 -0.232495 7 1 0 -0.778037 1.223244 -1.315558 8 1 0 -1.229586 2.103797 0.131087 9 6 0 1.459011 -0.017578 -0.288484 10 1 0 1.924988 0.074712 -1.253967 11 6 0 1.446716 -1.182941 0.323965 12 1 0 1.902065 -2.056103 -0.105434 13 1 0 0.978793 -1.314758 1.279960 14 6 0 0.747273 1.204121 0.232532 15 1 0 0.774087 1.225599 1.315605 16 1 0 1.222893 2.107700 -0.130947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076036 0.000000 3 C 1.316702 2.073998 0.000000 4 H 2.094156 2.420978 1.074262 0.000000 5 H 2.090534 3.040085 1.071359 1.821399 0.000000 6 C 1.506836 2.207293 2.489127 3.475131 2.737499 7 H 2.141920 3.041614 2.690173 3.749778 2.548926 8 H 2.144103 2.426140 3.329537 4.218870 3.709556 9 C 2.974504 3.720428 3.129015 3.948210 2.932214 10 H 3.720208 4.595207 3.714853 4.583669 3.217338 11 C 3.129178 3.715349 2.961306 3.462917 2.907656 12 H 3.948258 4.584064 3.462704 3.803497 3.194064 13 H 2.931981 3.217173 2.907452 3.193857 3.219910 14 C 2.524785 3.078321 3.290368 4.203464 3.407723 15 H 2.756536 2.937694 3.664238 4.404684 4.032639 16 H 3.450337 3.998436 4.242894 5.212281 4.228998 6 7 8 9 10 6 C 0.000000 7 H 1.083612 0.000000 8 H 1.083898 1.752728 0.000000 9 C 2.524772 2.756610 3.450337 0.000000 10 H 3.078158 2.937561 3.998363 1.076016 0.000000 11 C 3.290407 3.664326 4.242928 1.316555 2.073717 12 H 4.203453 4.404709 5.212289 2.094133 2.420749 13 H 3.407763 4.032942 4.228873 2.091244 3.040838 14 C 1.568877 2.173366 2.174323 1.506842 2.207319 15 H 2.173332 3.054850 2.487774 2.141894 3.041680 16 H 2.174328 2.487828 2.466441 2.144149 2.426346 11 12 13 14 15 11 C 0.000000 12 H 1.074308 0.000000 13 H 1.072499 1.822455 0.000000 14 C 2.489105 3.475173 2.737783 0.000000 15 H 2.690139 3.749835 2.548841 1.083617 0.000000 16 H 3.329469 4.218908 3.709915 1.083876 1.752724 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): 4.6734039 3.3381861 2.2148147 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.7144385679 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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:\Transition structures experiment\OTCABTS(f)iii.chk" B after Tr= -0.000076 0.000025 0.000016 Rot= 1.000000 -0.000004 0.000008 0.000015 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724053. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.682951365 A.U. after 9 cycles NFock= 9 Conv=0.58D-08 -V/T= 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=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 -0.002347271 0.000177860 -0.000397890 2 1 -0.000150002 0.000211272 0.000016110 3 6 -0.008462472 0.000910998 0.000387451 4 1 -0.000811501 0.000439711 -0.000111200 5 1 -0.000423386 -0.000195001 -0.000545791 6 6 0.001063331 -0.001527635 -0.001050335 7 1 0.000074809 -0.000254321 -0.000224352 8 1 -0.000179073 0.000222322 -0.000227253 9 6 0.002343151 0.000336058 0.000302234 10 1 0.000171902 0.000242369 -0.000028475 11 6 0.008035748 0.000656169 0.000425222 12 1 0.000795442 0.000470645 0.000152695 13 1 0.000840618 -0.000106741 -0.000201603 14 6 -0.001069926 -0.001560280 0.001065591 15 1 -0.000069340 -0.000252759 0.000219932 16 1 0.000187971 0.000229332 0.000217665 ------------------------------------------------------------------- Cartesian Forces: Max 0.008462472 RMS 0.001837870 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000092861 Magnitude of corrector gradient = 0.0120430476 Magnitude of analytic gradient = 0.0127331398 Magnitude of difference = 0.0024424837 Angle between gradients (degrees)= 10.8568 Pt 18 Step number 6 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002455 at pt 25 Maximum DWI gradient std dev = 0.092171793 at pt 59 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 -1.459124 -0.022608 0.288359 2 1 0 -1.925929 0.068510 1.253659 3 6 0 -1.443365 -1.187328 -0.323842 4 1 0 -1.893133 -2.062149 0.106048 5 1 0 -0.972506 -1.318195 -1.278945 6 6 0 -0.750291 1.202000 -0.232436 7 1 0 -0.779114 1.223235 -1.315853 8 1 0 -1.232102 2.103778 0.130334 9 6 0 1.459067 -0.017955 -0.288533 10 1 0 1.925255 0.074827 -1.254000 11 6 0 1.447104 -1.182773 0.324002 12 1 0 1.899086 -2.056110 -0.106489 13 1 0 0.979776 -1.315013 1.279445 14 6 0 0.746441 1.204338 0.232453 15 1 0 0.775067 1.225495 1.315874 16 1 0 1.225482 2.107697 -0.130124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076110 0.000000 3 C 1.315907 2.073284 0.000000 4 H 2.093162 2.420288 1.073503 0.000000 5 H 2.090881 3.040731 1.072872 1.821874 0.000000 6 C 1.507758 2.208031 2.489496 3.474956 2.737871 7 H 2.141970 3.041540 2.690005 3.749211 2.549044 8 H 2.144301 2.426019 3.329007 4.218115 3.709899 9 C 2.974671 3.720757 3.129343 3.946095 2.929861 10 H 3.720536 4.595652 3.715620 4.582192 3.215300 11 C 3.129443 3.715821 2.962184 3.460923 2.905562 12 H 3.945707 4.582003 3.460346 3.798174 3.188292 13 H 2.932711 3.218373 2.908340 3.191970 3.218194 14 C 2.524488 3.078072 3.290104 4.201579 3.406211 15 H 2.757745 2.939024 3.664945 4.403586 4.032053 16 H 3.452599 4.000566 4.244698 5.212403 4.229382 6 7 8 9 10 6 C 0.000000 7 H 1.084009 0.000000 8 H 1.084872 1.752715 0.000000 9 C 2.524421 2.757788 3.452477 0.000000 10 H 3.077769 2.938755 4.000241 1.076135 0.000000 11 C 3.290184 3.665248 4.244652 1.316109 2.073711 12 H 4.201230 4.403341 5.212014 2.093043 2.420404 13 H 3.407971 4.033853 4.230957 2.090606 3.040383 14 C 1.567270 2.173690 2.175788 1.507735 2.207927 15 H 2.173599 3.056382 2.491107 2.141996 3.041582 16 H 2.175876 2.491311 2.471351 2.144307 2.425972 11 12 13 14 15 11 C 0.000000 12 H 1.073465 0.000000 13 H 1.071799 1.820760 0.000000 14 C 2.489500 3.474765 2.738205 0.000000 15 H 2.689832 3.749062 2.549003 1.084005 0.000000 16 H 3.329045 4.218007 3.709744 1.084896 1.752731 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): 4.6734037 3.3381876 2.2147467 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.7160351178 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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:\Transition structures experiment\OTCABTS(f)iii.chk" B after Tr= 0.000062 -0.000023 -0.000012 Rot= 1.000000 0.000003 -0.000010 -0.000012 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724053. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.682951043 A.U. after 9 cycles NFock= 9 Conv=0.51D-08 -V/T= 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=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 -0.002226953 0.001255128 0.000066802 2 1 -0.000127859 0.000249931 -0.000018339 3 6 -0.007208717 0.000255636 -0.001122334 4 1 -0.001255560 0.000039934 0.000014427 5 1 -0.001085092 -0.000042513 0.000362439 6 6 -0.000227781 -0.001279886 -0.001232711 7 1 0.000304840 -0.000276686 0.000017462 8 1 0.000383531 -0.000224461 -0.000318301 9 6 0.002170167 0.001081072 0.000113503 10 1 0.000059255 0.000180399 0.000013239 11 6 0.007771321 0.000588019 0.000297739 12 1 0.001288722 0.000007475 -0.000036675 13 1 0.000574964 -0.000083799 0.000286140 14 6 0.000276756 -0.001241337 0.001244660 15 1 -0.000297076 -0.000278121 -0.000009685 16 1 -0.000400516 -0.000230791 0.000321635 ------------------------------------------------------------------- Cartesian Forces: Max 0.007771321 RMS 0.001701484 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000070507 Magnitude of corrector gradient = 0.0122259992 Magnitude of analytic gradient = 0.0117882294 Magnitude of difference = 0.0021531767 Angle between gradients (degrees)= 10.0746 Pt 18 Step number 7 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004714 at pt 23 Maximum DWI gradient std dev = 0.155793112 at pt 59 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 -1.459011 -0.022219 0.288487 2 1 0 -1.925580 0.068743 1.253841 3 6 0 -1.442889 -1.187551 -0.324056 4 1 0 -1.895335 -2.062125 0.105248 5 1 0 -0.974830 -1.317802 -1.279222 6 6 0 -0.751038 1.201768 -0.232492 7 1 0 -0.778135 1.223270 -1.315577 8 1 0 -1.229812 2.103791 0.131041 9 6 0 1.459016 -0.017610 -0.288492 10 1 0 1.924978 0.074707 -1.253999 11 6 0 1.446765 -1.182925 0.323987 12 1 0 1.901702 -2.056132 -0.105549 13 1 0 0.979038 -1.314737 1.279948 14 6 0 0.747210 1.204136 0.232526 15 1 0 0.774165 1.225610 1.315620 16 1 0 1.223141 2.107698 -0.130885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076043 0.000000 3 C 1.316613 2.073891 0.000000 4 H 2.094080 2.420905 1.074192 0.000000 5 H 2.090617 3.040204 1.071628 1.821566 0.000000 6 C 1.506913 2.207369 2.489154 3.475123 2.737510 7 H 2.141928 3.041623 2.690180 3.749760 2.548932 8 H 2.144117 2.426148 3.329482 4.218820 3.709603 9 C 2.974527 3.720449 3.129071 3.948005 2.931835 10 H 3.720221 4.595225 3.714919 4.583492 3.216925 11 C 3.129223 3.715375 2.961432 3.462726 2.907334 12 H 3.947969 4.583789 3.462437 3.802889 3.193287 13 H 2.932180 3.217376 2.907703 3.193826 3.219776 14 C 2.524775 3.078312 3.290362 4.203296 3.407488 15 H 2.756656 2.937819 3.664316 4.404592 4.032510 16 H 3.450559 3.998656 4.243076 5.212300 4.228925 6 7 8 9 10 6 C 0.000000 7 H 1.083638 0.000000 8 H 1.083986 1.752722 0.000000 9 C 2.524749 2.756725 3.450528 0.000000 10 H 3.078118 2.937654 3.998527 1.076033 0.000000 11 C 3.290405 3.664440 4.243088 1.316526 2.073732 12 H 4.203220 4.404562 5.212227 2.094042 2.420734 13 H 3.407849 4.033099 4.229106 2.091153 3.040764 14 C 1.568755 2.173400 2.174464 1.506914 2.207375 15 H 2.173353 3.054970 2.488042 2.141913 3.041692 16 H 2.174492 2.488134 2.466900 2.144157 2.426317 11 12 13 14 15 11 C 0.000000 12 H 1.074225 0.000000 13 H 1.072382 1.822245 0.000000 14 C 2.489137 3.475125 2.737802 0.000000 15 H 2.690124 3.749785 2.548845 1.083642 0.000000 16 H 3.329432 4.218835 3.709865 1.083975 1.752722 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): 4.6734073 3.3381460 2.2147963 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.7140879315 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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:\Transition structures experiment\OTCABTS(f)iii.chk" B after Tr= -0.000051 0.000020 0.000011 Rot= 1.000000 -0.000003 0.000010 0.000010 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724053. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.682952733 A.U. after 9 cycles NFock= 9 Conv=0.45D-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 Calling FoFJK, ICntrl= 2147 FMM=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 -0.002342928 0.000285743 -0.000339763 2 1 -0.000151600 0.000221850 0.000011931 3 6 -0.008278190 0.000823652 0.000154210 4 1 -0.000855252 0.000405904 -0.000102907 5 1 -0.000540026 -0.000174155 -0.000380878 6 6 0.000959452 -0.001501484 -0.001057828 7 1 0.000093254 -0.000258180 -0.000208449 8 1 -0.000128624 0.000181102 -0.000236108 9 6 0.002329593 0.000385849 0.000289600 10 1 0.000156249 0.000235719 -0.000022130 11 6 0.008027388 0.000671251 0.000374470 12 1 0.000847285 0.000426433 0.000133652 13 1 0.000793176 -0.000109453 -0.000123281 14 6 -0.000953560 -0.001521448 0.001072015 15 1 -0.000087197 -0.000257379 0.000206390 16 1 0.000130981 0.000184597 0.000229078 ------------------------------------------------------------------- Cartesian Forces: Max 0.008278190 RMS 0.001813252 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000058711 Magnitude of corrector gradient = 0.0120340287 Magnitude of analytic gradient = 0.0125625804 Magnitude of difference = 0.0019463713 Angle between gradients (degrees)= 8.7376 Pt 18 Step number 8 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002839 at pt 25 Maximum DWI gradient std dev = 0.100359977 at pt 39 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 -1.459116 -0.022570 0.288378 2 1 0 -1.925872 0.068541 1.253698 3 6 0 -1.443320 -1.187348 -0.323872 4 1 0 -1.893285 -2.062156 0.105993 5 1 0 -0.972897 -1.318141 -1.278964 6 6 0 -0.750345 1.201973 -0.232437 7 1 0 -0.779038 1.223240 -1.315833 8 1 0 -1.231891 2.103777 0.130403 9 6 0 1.459070 -0.017925 -0.288523 10 1 0 1.925203 0.074792 -1.254012 11 6 0 1.447083 -1.182781 0.323992 12 1 0 1.899304 -2.056129 -0.106412 13 1 0 0.979648 -1.314973 1.279515 14 6 0 0.746499 1.204317 0.232458 15 1 0 0.775005 1.225515 1.315858 16 1 0 1.225257 2.107695 -0.130204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076106 0.000000 3 C 1.315982 2.073364 0.000000 4 H 2.093246 2.420363 1.073565 0.000000 5 H 2.090807 3.040629 1.072663 1.821752 0.000000 6 C 1.507684 2.207970 2.489464 3.474965 2.737832 7 H 2.141971 3.041553 2.690017 3.749262 2.549031 8 H 2.144281 2.426023 3.329050 4.218179 3.709841 9 C 2.974667 3.720719 3.129324 3.946239 2.930187 10 H 3.720492 4.595588 3.715522 4.582249 3.215566 11 C 3.129433 3.715775 2.962124 3.461052 2.905872 12 H 3.945910 4.582149 3.460521 3.798537 3.188893 13 H 2.932614 3.218202 2.908249 3.192049 3.218424 14 C 2.524503 3.078065 3.290117 4.201702 3.406393 15 H 2.757667 2.938909 3.664913 4.403671 4.032176 16 H 3.452405 4.000368 4.244540 5.212365 4.229406 6 7 8 9 10 6 C 0.000000 7 H 1.083984 0.000000 8 H 1.084800 1.752718 0.000000 9 C 2.524442 2.757713 3.452302 0.000000 10 H 3.077777 2.938652 4.000079 1.076125 0.000000 11 C 3.290191 3.665185 4.244508 1.316134 2.073688 12 H 4.201398 4.403462 5.212032 2.093143 2.420429 13 H 3.407915 4.033774 4.230746 2.090675 3.040440 14 C 1.567378 2.173666 2.175655 1.507665 2.207886 15 H 2.173583 3.056280 2.490839 2.141991 3.041604 16 H 2.175726 2.491018 2.470933 2.144293 2.426018 11 12 13 14 15 11 C 0.000000 12 H 1.073539 0.000000 13 H 1.071912 1.820954 0.000000 14 C 2.489464 3.474809 2.738157 0.000000 15 H 2.689866 3.749145 2.548976 1.083982 0.000000 16 H 3.329074 4.218096 3.709755 1.084816 1.752731 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): 4.6734139 3.3381818 2.2147555 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.7160651637 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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:\Transition structures experiment\OTCABTS(f)iii.chk" B after Tr= 0.000042 -0.000019 -0.000009 Rot= 1.000000 0.000002 -0.000011 -0.000009 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724053. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.682952221 A.U. after 9 cycles NFock= 9 Conv=0.39D-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 Calling FoFJK, ICntrl= 2147 FMM=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 -0.002230840 0.001155975 0.000023519 2 1 -0.000126765 0.000244017 -0.000016295 3 6 -0.007347571 0.000325447 -0.000938964 4 1 -0.001222108 0.000073018 0.000005617 5 1 -0.000995237 -0.000060382 0.000234739 6 6 -0.000139466 -0.001293545 -0.001222476 7 1 0.000288668 -0.000275742 0.000002772 8 1 0.000340328 -0.000190860 -0.000312454 9 6 0.002181245 0.001028189 0.000115953 10 1 0.000070575 0.000189283 0.000010566 11 6 0.007768613 0.000574197 0.000352168 12 1 0.001247895 0.000050392 -0.000018379 13 1 0.000618498 -0.000083450 0.000210967 14 6 0.000179789 -0.001265058 0.001235428 15 1 -0.000281041 -0.000276763 0.000003019 16 1 -0.000352582 -0.000194718 0.000313820 ------------------------------------------------------------------- Cartesian Forces: Max 0.007768613 RMS 0.001706313 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000045984 Magnitude of corrector gradient = 0.0121863282 Magnitude of analytic gradient = 0.0118216810 Magnitude of difference = 0.0017386318 Angle between gradients (degrees)= 8.1218 Pt 18 Step number 9 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004588 at pt 24 Maximum DWI gradient std dev = 0.148756161 at pt 59 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 -1.459026 -0.022251 0.288469 2 1 0 -1.925602 0.068701 1.253826 3 6 0 -1.442946 -1.187529 -0.324037 4 1 0 -1.895140 -2.062143 0.105309 5 1 0 -0.974515 -1.317826 -1.279215 6 6 0 -0.750988 1.201784 -0.232489 7 1 0 -0.778215 1.223282 -1.315596 8 1 0 -1.229990 2.103787 0.130998 9 6 0 1.459021 -0.017636 -0.288497 10 1 0 1.924984 0.074710 -1.254014 11 6 0 1.446802 -1.182913 0.324000 12 1 0 1.901443 -2.056146 -0.105632 13 1 0 0.979169 -1.314738 1.279920 14 6 0 0.747157 1.204149 0.232522 15 1 0 0.774234 1.225612 1.315635 16 1 0 1.223330 2.107696 -0.130834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076048 0.000000 3 C 1.316547 2.073818 0.000000 4 H 2.094017 2.420850 1.074135 0.000000 5 H 2.090670 3.040283 1.071807 1.821666 0.000000 6 C 1.506976 2.207426 2.489178 3.475113 2.737523 7 H 2.141933 3.041625 2.690180 3.749735 2.548938 8 H 2.144130 2.426148 3.329440 4.218775 3.709637 9 C 2.974544 3.720469 3.129110 3.947846 2.931572 10 H 3.720238 4.595248 3.714977 4.583366 3.216657 11 C 3.129255 3.715404 2.961522 3.462578 2.907108 12 H 3.947758 4.583598 3.462243 3.802442 3.192734 13 H 2.932284 3.217496 2.907834 3.193740 3.219638 14 C 2.524763 3.078303 3.290355 4.203163 3.407325 15 H 2.756752 2.937921 3.664377 4.404518 4.032425 16 H 3.450727 3.998819 4.243213 5.212310 4.228889 6 7 8 9 10 6 C 0.000000 7 H 1.083662 0.000000 8 H 1.084055 1.752719 0.000000 9 C 2.524730 2.756816 3.450680 0.000000 10 H 3.078089 2.937736 3.998659 1.076044 0.000000 11 C 3.290402 3.664526 4.243214 1.316501 2.073740 12 H 4.203045 4.404456 5.212189 2.093968 2.420719 13 H 3.407889 4.033193 4.229269 2.091092 3.040715 14 C 1.568656 2.173429 2.174573 1.506974 2.207418 15 H 2.173376 3.055075 2.488267 2.141924 3.041693 16 H 2.174613 2.488379 2.467255 2.144165 2.426290 11 12 13 14 15 11 C 0.000000 12 H 1.074159 0.000000 13 H 1.072307 1.822095 0.000000 14 C 2.489164 3.475090 2.737821 0.000000 15 H 2.690108 3.749738 2.548852 1.083665 0.000000 16 H 3.329402 4.218774 3.709837 1.084050 1.752722 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): 4.6734091 3.3381222 2.2147833 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.7139004708 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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:\Transition structures experiment\OTCABTS(f)iii.chk" B after Tr= -0.000034 0.000017 0.000007 Rot= 1.000000 -0.000002 0.000011 0.000007 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724053. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.682953509 A.U. after 9 cycles NFock= 9 Conv=0.35D-08 -V/T= 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=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 -0.002338161 0.000368452 -0.000298566 2 1 -0.000152141 0.000228313 0.000009153 3 6 -0.008149389 0.000762548 -0.000005289 4 1 -0.000889463 0.000377926 -0.000095288 5 1 -0.000618189 -0.000159393 -0.000271871 6 6 0.000874889 -0.001482649 -0.001065375 7 1 0.000108873 -0.000260622 -0.000193924 8 1 -0.000088969 0.000149053 -0.000242879 9 6 0.002318788 0.000430115 0.000279456 10 1 0.000145999 0.000230705 -0.000018281 11 6 0.008013236 0.000677889 0.000346035 12 1 0.000886990 0.000391340 0.000118816 13 1 0.000764103 -0.000109853 -0.000071817 14 6 -0.000862038 -0.001494545 0.001079188 15 1 -0.000102508 -0.000260194 0.000193268 16 1 0.000087983 0.000150914 0.000237375 ------------------------------------------------------------------- Cartesian Forces: Max 0.008149389 RMS 0.001796385 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000038785 Magnitude of corrector gradient = 0.0120329453 Magnitude of analytic gradient = 0.0124457201 Magnitude of difference = 0.0015850575 Angle between gradients (degrees)= 7.1698 Pt 18 Step number 10 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003100 at pt 25 Maximum DWI gradient std dev = 0.105960832 at pt 39 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 -1.459110 -0.022540 0.288391 2 1 0 -1.925835 0.068563 1.253722 3 6 0 -1.443285 -1.187364 -0.323892 4 1 0 -1.893419 -2.062159 0.105945 5 1 0 -0.973162 -1.318103 -1.278979 6 6 0 -0.750390 1.201953 -0.232438 7 1 0 -0.778973 1.223244 -1.315815 8 1 0 -1.231725 2.103777 0.130457 9 6 0 1.459071 -0.017900 -0.288517 10 1 0 1.925172 0.074772 -1.254017 11 6 0 1.447064 -1.182789 0.323985 12 1 0 1.899485 -2.056138 -0.106348 13 1 0 0.979563 -1.314946 1.279558 14 6 0 0.746547 1.204300 0.232461 15 1 0 0.774948 1.225528 1.315843 16 1 0 1.225083 2.107694 -0.130265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076102 0.000000 3 C 1.316038 2.073421 0.000000 4 H 2.093312 2.420417 1.073614 0.000000 5 H 2.090760 3.040560 1.072520 1.821677 0.000000 6 C 1.507625 2.207921 2.489439 3.474974 2.737802 7 H 2.141972 3.041562 2.690029 3.749302 2.549022 8 H 2.144265 2.426027 3.329084 4.218230 3.709802 9 C 2.974664 3.720694 3.129308 3.946363 2.930409 10 H 3.720465 4.595547 3.715458 4.582315 3.215753 11 C 3.129423 3.715742 2.962074 3.461164 2.906079 12 H 3.946074 4.582272 3.460665 3.798845 3.189335 13 H 2.932551 3.218090 2.908182 3.192135 3.218580 14 C 2.524518 3.078067 3.290129 4.201807 3.406519 15 H 2.757598 2.938819 3.664879 4.403740 4.032251 16 H 3.452255 4.000220 4.244418 5.212343 4.229410 6 7 8 9 10 6 C 0.000000 7 H 1.083963 0.000000 8 H 1.084741 1.752719 0.000000 9 C 2.524461 2.757647 3.452163 0.000000 10 H 3.077790 2.938572 3.999953 1.076118 0.000000 11 C 3.290198 3.665130 4.244393 1.316157 2.073678 12 H 4.201535 4.403555 5.212048 2.093219 2.420451 13 H 3.407881 4.033710 4.230590 2.090721 3.040476 14 C 1.567468 2.173644 2.175551 1.507608 2.207852 15 H 2.173565 3.056190 2.490621 2.141987 3.041617 16 H 2.175615 2.490787 2.470607 2.144282 2.426049 11 12 13 14 15 11 C 0.000000 12 H 1.073597 0.000000 13 H 1.071980 1.821087 0.000000 14 C 2.489437 3.474841 2.738122 0.000000 15 H 2.689891 3.749206 2.548960 1.083961 0.000000 16 H 3.329098 4.218162 3.709764 1.084752 1.752731 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): 4.6734223 3.3381778 2.2147612 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.7160802918 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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:\Transition structures experiment\OTCABTS(f)iii.chk" B after Tr= 0.000029 -0.000015 -0.000006 Rot= 1.000000 0.000002 -0.000011 -0.000006 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724053. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.682952963 A.U. after 9 cycles NFock= 9 Conv=0.31D-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 Calling FoFJK, ICntrl= 2147 FMM=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 -0.002235169 0.001080489 -0.000009065 2 1 -0.000126789 0.000240160 -0.000014453 3 6 -0.007447831 0.000375846 -0.000809937 4 1 -0.001194810 0.000099368 -0.000001772 5 1 -0.000933636 -0.000073112 0.000147770 6 6 -0.000065551 -0.001305504 -0.001213339 7 1 0.000274836 -0.000274858 -0.000010505 8 1 0.000305506 -0.000163705 -0.000307573 9 6 0.002190541 0.000983825 0.000121703 10 1 0.000078879 0.000195147 0.000008278 11 6 0.007775324 0.000568965 0.000379357 12 1 0.001215770 0.000083104 -0.000004793 13 1 0.000644856 -0.000084141 0.000164883 14 6 0.000100656 -0.001283568 0.001226578 15 1 -0.000267341 -0.000275655 0.000015139 16 1 -0.000315242 -0.000166360 0.000307731 ------------------------------------------------------------------- Cartesian Forces: Max 0.007775324 RMS 0.001711503 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000031052 Magnitude of corrector gradient = 0.0121585327 Magnitude of analytic gradient = 0.0118576384 Magnitude of difference = 0.0014293958 Angle between gradients (degrees)= 6.6717 Pt 18 Step number 11 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004491 at pt 24 Maximum DWI gradient std dev = 0.143603844 at pt 59 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 = 0.31394 NET REACTION COORDINATE UP TO THIS POINT = 5.65595 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 11 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-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 -1.466643 -0.019103 0.288338 2 1 0 -1.930941 0.079515 1.253949 3 6 0 -1.468766 -1.185854 -0.325583 4 1 0 -1.943761 -2.051553 0.101863 5 1 0 -1.011216 -1.322422 -1.281088 6 6 0 -0.750917 1.196375 -0.236867 7 1 0 -0.768941 1.211062 -1.319828 8 1 0 -1.222006 2.103467 0.119518 9 6 0 1.466840 -0.014546 -0.287756 10 1 0 1.930560 0.084367 -1.253489 11 6 0 1.473000 -1.180873 0.324858 12 1 0 1.951747 -2.045614 -0.101197 13 1 0 1.006282 -1.318962 1.282044 14 6 0 0.747160 1.198925 0.236867 15 1 0 0.765330 1.213948 1.319850 16 1 0 1.214930 2.107324 -0.119911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075967 0.000000 3 C 1.318413 2.075979 0.000000 4 H 2.096013 2.422586 1.075995 0.000000 5 H 2.090252 3.039365 1.068173 1.820392 0.000000 6 C 1.505154 2.205078 2.489617 3.476586 2.739067 7 H 2.141563 3.042199 2.687655 3.747808 2.545337 8 H 2.143280 2.426088 3.328459 4.217279 3.707135 9 C 2.989520 3.732375 3.160883 3.991667 2.972880 10 H 3.732148 4.604179 3.745650 4.627040 3.260961 11 C 3.161099 3.746813 3.012821 3.532997 2.961491 12 H 3.992978 4.629024 3.534041 3.900802 3.270214 13 H 2.965205 3.253276 2.954326 3.260716 3.261894 14 C 2.527284 3.075673 3.303612 4.221954 3.428304 15 H 2.750661 2.925946 3.668472 4.414314 4.044029 16 H 3.446620 3.986980 4.253181 5.227119 4.250555 6 7 8 9 10 6 C 0.000000 7 H 1.083210 0.000000 8 H 1.082476 1.753104 0.000000 9 C 2.527324 2.750638 3.446991 0.000000 10 H 3.075776 2.925944 3.987554 1.075853 0.000000 11 C 3.303430 3.667785 4.253483 1.317441 2.073975 12 H 4.222948 4.415104 5.228413 2.096468 2.421786 13 H 3.423705 4.040071 4.246146 2.092340 3.041800 14 C 1.571199 2.173019 2.170157 1.505218 2.205411 15 H 2.173173 3.053178 2.486272 2.141427 3.042333 16 H 2.169807 2.485725 2.448673 2.143354 2.426826 11 12 13 14 15 11 C 0.000000 12 H 1.076336 0.000000 13 H 1.073825 1.826276 0.000000 14 C 2.489583 3.477406 2.738484 0.000000 15 H 2.688117 3.748560 2.544625 1.083240 0.000000 16 H 3.328162 4.217837 3.707890 1.082261 1.753047 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): 4.6940184 3.2747016 2.1923715 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.2086088949 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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:\Transition structures experiment\OTCABTS(f)iii.chk" B after Tr= -0.000184 0.000184 0.000033 Rot= 1.000000 0.000016 0.000073 0.000027 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.684034952 A.U. after 10 cycles NFock= 10 Conv=0.67D-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 Calling FoFJK, ICntrl= 2147 FMM=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 -0.002298629 -0.002138269 -0.001529460 2 1 -0.000154475 0.000000676 0.000057165 3 6 -0.010556420 0.002266470 0.004002590 4 1 0.000463017 0.001274893 -0.000299407 5 1 0.001172253 -0.000432279 -0.002600964 6 6 0.003750950 -0.001643978 -0.000676370 7 1 -0.000285719 -0.000172647 -0.000454975 8 1 -0.001260366 0.000845143 -0.000147295 9 6 0.002446924 -0.001242592 0.000678528 10 1 0.000387081 0.000290271 -0.000082291 11 6 0.008107651 0.000705543 0.000336176 12 1 -0.000659553 0.001516733 0.000489078 13 1 0.001169292 -0.000144397 -0.001007097 14 6 -0.003936113 -0.001897287 0.000714291 15 1 0.000284080 -0.000159472 0.000421239 16 1 0.001370027 0.000931191 0.000098793 ------------------------------------------------------------------- Cartesian Forces: Max 0.010556420 RMS 0.002404600 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 = 0.000013568 at pt -1 Maximum DWI gradient std dev = 0.369981638 at pt 28 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 -1.467005 -0.020705 0.287573 2 1 0 -1.931975 0.078061 1.253125 3 6 0 -1.470606 -1.184803 -0.324815 4 1 0 -1.934880 -2.051346 0.104822 5 1 0 -1.001791 -1.323535 -1.280908 6 6 0 -0.747989 1.197329 -0.236492 7 1 0 -0.771704 1.211167 -1.320425 8 1 0 -1.230599 2.103325 0.116995 9 6 0 1.466939 -0.015977 -0.287798 10 1 0 1.931461 0.084578 -1.253469 11 6 0 1.474142 -1.180243 0.325065 12 1 0 1.940778 -2.045213 -0.104874 13 1 0 1.009819 -1.319811 1.280484 14 6 0 0.744173 1.199664 0.236540 15 1 0 0.767832 1.213564 1.320479 16 1 0 1.224017 2.107226 -0.116905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076217 0.000000 3 C 1.315355 2.073061 0.000000 4 H 2.091843 2.419294 1.072862 0.000000 5 H 2.091393 3.041552 1.073847 1.822254 0.000000 6 C 1.508387 2.207610 2.490889 3.475498 2.740433 7 H 2.141637 3.041927 2.687076 3.745437 2.545430 8 H 2.143942 2.425781 3.326348 4.213959 3.708080 9 C 2.989833 3.733083 3.161756 3.983623 2.964896 10 H 3.733024 4.605345 3.748038 4.621225 3.253845 11 C 3.161689 3.747834 3.015610 3.525444 2.954644 12 H 3.983169 4.620679 3.525085 3.881332 3.250014 13 H 2.967862 3.257138 2.957654 3.254010 3.256888 14 C 2.526106 3.074607 3.302431 4.214705 3.423094 15 H 2.754053 2.929652 3.670118 4.409321 4.041739 16 H 3.454459 3.994343 4.259305 5.226998 4.251970 6 7 8 9 10 6 C 0.000000 7 H 1.084281 0.000000 8 H 1.085677 1.752915 0.000000 9 C 2.525995 2.753856 3.454274 0.000000 10 H 3.074396 2.929298 3.994012 1.076296 0.000000 11 C 3.302432 3.670191 4.259194 1.315738 2.073809 12 H 4.214365 4.408983 5.226588 2.091837 2.419786 13 H 3.424485 4.042821 4.253356 2.090084 3.040173 14 C 1.565348 2.173052 2.174999 1.508345 2.207531 15 H 2.173047 3.056885 2.496752 2.141746 3.042014 16 H 2.175091 2.496855 2.465738 2.143876 2.425564 11 12 13 14 15 11 C 0.000000 12 H 1.072739 0.000000 13 H 1.071401 1.819920 0.000000 14 C 2.490913 3.475292 2.740099 0.000000 15 H 2.687012 3.745272 2.545221 1.084286 0.000000 16 H 3.326462 4.213862 3.707177 1.085744 1.752942 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): 4.6945503 3.2753752 2.1924993 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.2356339822 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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:\Transition structures experiment\OTCABTS(f)iii.chk" B after Tr= 0.000199 -0.000044 -0.000045 Rot= 1.000000 -0.000012 -0.000003 -0.000029 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724023. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.684104682 A.U. after 10 cycles NFock= 10 Conv=0.48D-08 -V/T= 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=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 -0.001808389 0.001965216 0.000309355 2 1 -0.000076720 0.000163081 -0.000041895 3 6 -0.005973043 -0.000100929 -0.001902801 4 1 -0.001247807 -0.000388373 0.000234405 5 1 -0.001228542 0.000119304 0.000881843 6 6 -0.000706434 -0.000918930 -0.001345225 7 1 0.000382991 -0.000235003 0.000162281 8 1 0.000633726 -0.000622830 -0.000419191 9 6 0.001781536 0.001571831 -0.000056054 10 1 -0.000021769 0.000069610 0.000072823 11 6 0.007002878 0.000638870 0.000143550 12 1 0.001304190 -0.000464017 -0.000319838 13 1 0.000235255 -0.000072605 0.000668023 14 6 0.000772160 -0.000832996 0.001337272 15 1 -0.000381280 -0.000246682 -0.000161340 16 1 -0.000668753 -0.000645549 0.000436791 ------------------------------------------------------------------- Cartesian Forces: Max 0.007002878 RMS 0.001561244 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000611197 Magnitude of corrector gradient = 0.0122991244 Magnitude of analytic gradient = 0.0108166131 Magnitude of difference = 0.0057987954 Angle between gradients (degrees)= 28.1300 Pt 19 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006725 at pt 30 Maximum DWI gradient std dev = 0.149494608 at pt 39 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 -1.466688 -0.019589 0.287961 2 1 0 -1.930696 0.078370 1.253790 3 6 0 -1.469810 -1.185426 -0.325575 4 1 0 -1.940410 -2.051680 0.102438 5 1 0 -1.007453 -1.321939 -1.281965 6 6 0 -0.750310 1.196622 -0.236734 7 1 0 -0.769666 1.211661 -1.319791 8 1 0 -1.224559 2.103083 0.119293 9 6 0 1.466883 -0.014958 -0.287661 10 1 0 1.930621 0.084062 -1.253470 11 6 0 1.473718 -1.180684 0.325131 12 1 0 1.947643 -2.045541 -0.102352 13 1 0 1.007176 -1.319042 1.281751 14 6 0 0.746561 1.199048 0.236848 15 1 0 0.765984 1.214255 1.319902 16 1 0 1.217807 2.106960 -0.119334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075977 0.000000 3 C 1.317427 2.074606 0.000000 4 H 2.094809 2.421326 1.074735 0.000000 5 H 2.090856 3.040279 1.071023 1.821950 0.000000 6 C 1.505878 2.205779 2.489925 3.476038 2.738937 7 H 2.141654 3.042312 2.687879 3.747368 2.545014 8 H 2.143084 2.425938 3.327513 4.216015 3.706943 9 C 2.989515 3.732067 3.161582 3.988742 2.969711 10 H 3.732085 4.603929 3.746401 4.624367 3.257289 11 C 3.161568 3.746687 3.014598 3.530510 2.959548 12 H 3.989295 4.625109 3.531092 3.893448 3.263078 13 H 2.965839 3.253404 2.955810 3.258190 3.260580 14 C 2.527085 3.075353 3.303685 4.219610 3.426183 15 H 2.751744 2.926891 3.669446 4.412836 4.043151 16 H 3.448856 3.989200 4.255070 5.226644 4.249804 6 7 8 9 10 6 C 0.000000 7 H 1.083335 0.000000 8 H 1.083208 1.752862 0.000000 9 C 2.527146 2.751734 3.448996 0.000000 10 H 3.075538 2.927017 3.989497 1.075940 0.000000 11 C 3.303570 3.669040 4.255137 1.316996 2.073723 12 H 4.220026 4.413081 5.227147 2.094931 2.420862 13 H 3.423904 4.040996 4.247692 2.091655 3.041184 14 C 1.570003 2.173069 2.171731 1.505916 2.205955 15 H 2.173148 3.053884 2.488722 2.141607 3.042361 16 H 2.171631 2.488515 2.453999 2.143107 2.426208 11 12 13 14 15 11 C 0.000000 12 H 1.074859 0.000000 13 H 1.073278 1.824286 0.000000 14 C 2.489915 3.476349 2.738707 0.000000 15 H 2.688157 3.747718 2.545039 1.083335 0.000000 16 H 3.327408 4.216184 3.707410 1.083163 1.752845 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): 4.6944659 3.2742246 2.1922236 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.2140022244 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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:\Transition structures experiment\OTCABTS(f)iii.chk" B after Tr= -0.000095 0.000027 0.000013 Rot= 1.000000 -0.000026 0.000026 0.000025 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.684096729 A.U. after 10 cycles NFock= 10 Conv=0.30D-08 -V/T= 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=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 -0.002275370 -0.001013583 -0.000898500 2 1 -0.000160898 0.000137250 0.000078452 3 6 -0.008431172 0.001618818 0.001298340 4 1 -0.000190766 0.000633168 -0.000092784 5 1 -0.000026427 -0.000245582 -0.000816178 6 6 0.002767030 -0.001449883 -0.000739319 7 1 -0.000142856 -0.000225460 -0.000396009 8 1 -0.000758260 0.000538982 -0.000201124 9 6 0.002336016 -0.000607402 0.000523346 10 1 0.000269104 0.000269860 -0.000073365 11 6 0.007398462 0.000952021 0.000433941 12 1 0.000114344 0.000722208 0.000166742 13 1 0.001000102 -0.000122096 -0.000592258 14 6 -0.002824852 -0.001537373 0.000727995 15 1 0.000140702 -0.000222988 0.000389289 16 1 0.000784842 0.000552060 0.000191431 ------------------------------------------------------------------- Cartesian Forces: Max 0.008431172 RMS 0.001888167 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000424735 Magnitude of corrector gradient = 0.0108080675 Magnitude of analytic gradient = 0.0130816052 Magnitude of difference = 0.0054838440 Angle between gradients (degrees)= 24.2264 Pt 19 Step number 3 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000013478 at pt 24 Maximum DWI gradient std dev = 0.317212169 at pt 28 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 -1.466986 -0.020521 0.287674 2 1 0 -1.931290 0.077968 1.253558 3 6 0 -1.470464 -1.184860 -0.324981 4 1 0 -1.935012 -2.051632 0.104733 5 1 0 -1.004218 -1.322880 -1.281242 6 6 0 -0.748141 1.197145 -0.236469 7 1 0 -0.771609 1.211358 -1.320381 8 1 0 -1.229781 2.103145 0.117422 9 6 0 1.467013 -0.015796 -0.287757 10 1 0 1.931055 0.084370 -1.253630 11 6 0 1.474129 -1.180264 0.325039 12 1 0 1.941435 -2.045471 -0.104704 13 1 0 1.009654 -1.319547 1.280689 14 6 0 0.744338 1.199506 0.236534 15 1 0 0.767821 1.213785 1.320453 16 1 0 1.223081 2.107047 -0.117374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076202 0.000000 3 C 1.315692 2.073375 0.000000 4 H 2.092350 2.419713 1.073198 0.000000 5 H 2.090883 3.040896 1.072786 1.821644 0.000000 6 C 1.508036 2.207391 2.490689 3.475577 2.740009 7 H 2.141709 3.042137 2.687208 3.745873 2.545192 8 H 2.143644 2.425749 3.326354 4.214224 3.707396 9 C 2.989899 3.732681 3.161782 3.984025 2.966895 10 H 3.732734 4.604752 3.747488 4.621053 3.255294 11 C 3.161733 3.747288 3.015488 3.525629 2.956802 12 H 3.983932 4.620808 3.525652 3.882105 3.253191 13 H 2.967708 3.256215 2.957583 3.254209 3.258709 14 C 2.526071 3.074275 3.302400 4.214995 3.423963 15 H 2.753998 2.929121 3.670268 4.409788 4.042723 16 H 3.453560 3.993329 4.258514 5.226615 4.252041 6 7 8 9 10 6 C 0.000000 7 H 1.084260 0.000000 8 H 1.085381 1.752850 0.000000 9 C 2.526018 2.753842 3.453517 0.000000 10 H 3.074244 2.928984 3.993259 1.076233 0.000000 11 C 3.302400 3.670232 4.258521 1.315886 2.073710 12 H 4.214942 4.409695 5.226563 2.092406 2.419992 13 H 3.424229 4.042764 4.252420 2.090208 3.040186 14 C 1.565640 2.173067 2.174372 1.508012 2.207354 15 H 2.173113 3.056772 2.495727 2.141747 3.042136 16 H 2.174356 2.495650 2.464077 2.143594 2.425598 11 12 13 14 15 11 C 0.000000 12 H 1.073144 0.000000 13 H 1.071636 1.820575 0.000000 14 C 2.490729 3.475537 2.739759 0.000000 15 H 2.687227 3.745823 2.545159 1.084267 0.000000 16 H 3.326435 4.214214 3.706977 1.085393 1.752862 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): 4.6947544 3.2752638 2.1925678 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.2374552162 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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:\Transition structures experiment\OTCABTS(f)iii.chk" B after Tr= 0.000078 -0.000035 -0.000013 Rot= 1.000000 0.000014 -0.000053 -0.000020 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.684113036 A.U. after 9 cycles NFock= 9 Conv=0.99D-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 Calling FoFJK, ICntrl= 2147 FMM=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 -0.001788323 0.001442303 0.000144372 2 1 -0.000066386 0.000153460 -0.000033174 3 6 -0.006643091 0.000212559 -0.001005281 4 1 -0.001100752 -0.000192716 0.000174075 5 1 -0.000768700 0.000004089 0.000232919 6 6 -0.000464626 -0.000921180 -0.001345374 7 1 0.000345382 -0.000251812 0.000153601 8 1 0.000476800 -0.000464341 -0.000394359 9 6 0.001793308 0.001236505 -0.000026820 10 1 0.000033673 0.000117565 0.000049212 11 6 0.007083415 0.000589481 0.000166934 12 1 0.001121659 -0.000220418 -0.000217224 13 1 0.000332079 -0.000090314 0.000512265 14 6 0.000475422 -0.000892550 0.001345334 15 1 -0.000348607 -0.000255759 -0.000158116 16 1 -0.000481252 -0.000466873 0.000401635 ------------------------------------------------------------------- Cartesian Forces: Max 0.007083415 RMS 0.001560058 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000257167 Magnitude of corrector gradient = 0.0116295381 Magnitude of analytic gradient = 0.0108083971 Magnitude of difference = 0.0040485645 Angle between gradients (degrees)= 20.3671 Pt 19 Step number 4 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000008635 at pt 29 Maximum DWI gradient std dev = 0.193878689 at pt 29 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 -1.466765 -0.019733 0.287827 2 1 0 -1.930681 0.078001 1.253784 3 6 0 -1.470101 -1.185298 -0.325518 4 1 0 -1.939212 -2.051891 0.102829 5 1 0 -1.005867 -1.321944 -1.282142 6 6 0 -0.750177 1.196686 -0.236744 7 1 0 -0.769943 1.211764 -1.319833 8 1 0 -1.225377 2.103059 0.119105 9 6 0 1.466922 -0.015077 -0.287648 10 1 0 1.930641 0.083989 -1.253540 11 6 0 1.473920 -1.180599 0.325241 12 1 0 1.946213 -2.045703 -0.102752 13 1 0 1.007475 -1.318975 1.281701 14 6 0 0.746406 1.199085 0.236839 15 1 0 0.766212 1.214295 1.319918 16 1 0 1.218691 2.106933 -0.119101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076031 0.000000 3 C 1.317097 2.074187 0.000000 4 H 2.094539 2.420994 1.074490 0.000000 5 H 2.091168 3.040731 1.072061 1.822663 0.000000 6 C 1.506104 2.206065 2.489984 3.475970 2.738929 7 H 2.141662 3.042406 2.687897 3.747346 2.544947 8 H 2.143124 2.426068 3.327291 4.215855 3.707063 9 C 2.989601 3.732075 3.161796 3.987835 2.968435 10 H 3.732149 4.603968 3.746646 4.623578 3.255848 11 C 3.161746 3.746675 3.015090 3.529601 2.958547 12 H 3.988173 4.623919 3.530032 3.890864 3.260302 13 H 2.966088 3.253473 2.956248 3.257279 3.259884 14 C 2.527102 3.075354 3.303699 4.218927 3.425398 15 H 2.752131 2.927246 3.669687 4.412323 4.042708 16 H 3.449634 3.989978 4.255702 5.226607 4.249532 6 7 8 9 10 6 C 0.000000 7 H 1.083374 0.000000 8 H 1.083492 1.752817 0.000000 9 C 2.527151 2.752111 3.449699 0.000000 10 H 3.075508 2.927358 3.990143 1.076010 0.000000 11 C 3.303622 3.669413 4.255714 1.316861 2.073723 12 H 4.219190 4.412469 5.226895 2.094600 2.420774 13 H 3.423969 4.041266 4.248243 2.091434 3.041050 14 C 1.569728 2.173178 2.172316 1.506127 2.206146 15 H 2.173233 3.054188 2.489634 2.141639 3.042396 16 H 2.172287 2.489529 2.455652 2.143118 2.426134 11 12 13 14 15 11 C 0.000000 12 H 1.074544 0.000000 13 H 1.073095 1.823752 0.000000 14 C 2.489977 3.476134 2.738707 0.000000 15 H 2.688076 3.747530 2.545020 1.083367 0.000000 16 H 3.327229 4.215916 3.707250 1.083483 1.752802 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): 4.6945369 3.2740444 2.1921573 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.2124777830 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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:\Transition structures experiment\OTCABTS(f)iii.chk" B after Tr= -0.000045 0.000021 0.000008 Rot= 1.000000 -0.000012 0.000061 0.000013 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.684107340 A.U. after 9 cycles NFock= 9 Conv=0.81D-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 Calling FoFJK, ICntrl= 2147 FMM=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 -0.002275561 -0.000633143 -0.000654871 2 1 -0.000154286 0.000183102 0.000046492 3 6 -0.007734886 0.001278080 0.000412089 4 1 -0.000356341 0.000522075 -0.000077439 5 1 -0.000468589 -0.000167563 -0.000176565 6 6 0.002477856 -0.001356171 -0.000736968 7 1 -0.000092492 -0.000240406 -0.000376028 8 1 -0.000588286 0.000405882 -0.000225772 9 6 0.002312350 -0.000405055 0.000448120 10 1 0.000217481 0.000253494 -0.000042047 11 6 0.007221493 0.000946552 0.000408813 12 1 0.000316895 0.000563746 0.000106896 13 1 0.000942603 -0.000116001 -0.000454268 14 6 -0.002501449 -0.001400889 0.000720772 15 1 0.000089437 -0.000240362 0.000377083 16 1 0.000593774 0.000406659 0.000223695 ------------------------------------------------------------------- Cartesian Forces: Max 0.007734886 RMS 0.001754557 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000228250 Magnitude of corrector gradient = 0.0108491611 Magnitude of analytic gradient = 0.0121559262 Magnitude of difference = 0.0040423078 Angle between gradients (degrees)= 19.1743 Pt 19 Step number 5 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000013248 at pt 25 Maximum DWI gradient std dev = 0.293750340 at pt 28 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 -1.466977 -0.020419 0.287734 2 1 0 -1.931021 0.077998 1.253746 3 6 0 -1.470368 -1.184898 -0.325046 4 1 0 -1.935193 -2.051730 0.104685 5 1 0 -1.005485 -1.322649 -1.281354 6 6 0 -0.748189 1.197058 -0.236447 7 1 0 -0.771502 1.211394 -1.320354 8 1 0 -1.229302 2.103112 0.117605 9 6 0 1.467044 -0.015709 -0.287739 10 1 0 1.930890 0.084297 -1.253693 11 6 0 1.474087 -1.180274 0.325005 12 1 0 1.941854 -2.045555 -0.104602 13 1 0 1.009618 -1.319449 1.280792 14 6 0 0.744391 1.199429 0.236519 15 1 0 0.767745 1.213852 1.320432 16 1 0 1.222568 2.107008 -0.117584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076198 0.000000 3 C 1.315873 2.073569 0.000000 4 H 2.092595 2.419937 1.073372 0.000000 5 H 2.090649 3.040585 1.072202 1.821269 0.000000 6 C 1.507870 2.207275 2.490604 3.475625 2.739883 7 H 2.141727 3.042213 2.687242 3.746050 2.545122 8 H 2.143553 2.425760 3.326419 4.214399 3.707158 9 C 2.989928 3.732533 3.161769 3.984293 2.967956 10 H 3.732621 4.604525 3.747239 4.621082 3.256157 11 C 3.161726 3.747075 3.015361 3.525786 2.957860 12 H 3.984374 4.621012 3.525987 3.882697 3.254865 13 H 2.967687 3.255910 2.957558 3.254439 3.259638 14 C 2.526025 3.074116 3.302352 4.215161 3.424453 15 H 2.753883 2.928814 3.670251 4.409981 4.043200 16 H 3.453097 3.992813 4.258120 5.226467 4.252191 6 7 8 9 10 6 C 0.000000 7 H 1.084253 0.000000 8 H 1.085245 1.752846 0.000000 9 C 2.526003 2.753754 3.453113 0.000000 10 H 3.074165 2.928773 3.992855 1.076207 0.000000 11 C 3.302340 3.670144 4.258163 1.315948 2.073668 12 H 4.215241 4.409997 5.226571 2.092668 2.420083 13 H 3.424136 4.042712 4.252022 2.090280 3.040208 14 C 1.565726 2.173000 2.173994 1.507857 2.207268 15 H 2.173064 3.056638 2.495150 2.141740 3.042190 16 H 2.173941 2.495014 2.463128 2.143513 2.425659 11 12 13 14 15 11 C 0.000000 12 H 1.073349 0.000000 13 H 1.071742 1.820882 0.000000 14 C 2.490637 3.475658 2.739635 0.000000 15 H 2.687310 3.746063 2.545130 1.084260 0.000000 16 H 3.326465 4.214418 3.706941 1.085238 1.752850 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): 4.6948508 3.2752728 2.1926193 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.2391434118 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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:\Transition structures experiment\OTCABTS(f)iii.chk" B after Tr= 0.000030 -0.000021 -0.000005 Rot= 1.000000 0.000008 -0.000074 -0.000010 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.684115451 A.U. after 9 cycles NFock= 9 Conv=0.74D-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 Calling FoFJK, ICntrl= 2147 FMM=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 -0.001776532 0.001181041 0.000052033 2 1 -0.000059023 0.000141261 -0.000031323 3 6 -0.007019185 0.000379299 -0.000509351 4 1 -0.001020468 -0.000093570 0.000147041 5 1 -0.000513368 -0.000049459 -0.000125408 6 6 -0.000360184 -0.000923624 -0.001362799 7 1 0.000321762 -0.000254675 0.000150587 8 1 0.000394453 -0.000396862 -0.000385338 9 6 0.001795461 0.001093857 -0.000022427 10 1 0.000059109 0.000137773 0.000040902 11 6 0.007151202 0.000551232 0.000182581 12 1 0.001022871 -0.000099855 -0.000168543 13 1 0.000368963 -0.000097331 0.000437791 14 6 0.000349199 -0.000918901 0.001362820 15 1 -0.000326257 -0.000256671 -0.000156922 16 1 -0.000388004 -0.000393513 0.000388355 ------------------------------------------------------------------- Cartesian Forces: Max 0.007151202 RMS 0.001580591 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000172526 Magnitude of corrector gradient = 0.0114366249 Magnitude of analytic gradient = 0.0109506557 Magnitude of difference = 0.0034184162 Angle between gradients (degrees)= 17.3906 Pt 19 Step number 6 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000009357 at pt 28 Maximum DWI gradient std dev = 0.215925948 at pt 29 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 -1.466798 -0.019809 0.287759 2 1 0 -1.930716 0.077834 1.253748 3 6 0 -1.470236 -1.185240 -0.325486 4 1 0 -1.938654 -2.051976 0.103008 5 1 0 -1.004978 -1.321971 -1.282197 6 6 0 -0.750131 1.196727 -0.236759 7 1 0 -0.770097 1.211806 -1.319862 8 1 0 -1.225816 2.103053 0.118991 9 6 0 1.466928 -0.015137 -0.287646 10 1 0 1.930654 0.083963 -1.253566 11 6 0 1.474017 -1.180566 0.325296 12 1 0 1.945526 -2.045771 -0.102946 13 1 0 1.007591 -1.318953 1.281682 14 6 0 0.746349 1.199114 0.236845 15 1 0 0.766345 1.214303 1.319939 16 1 0 1.219145 2.106930 -0.118968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076053 0.000000 3 C 1.316931 2.073976 0.000000 4 H 2.094393 2.420818 1.074362 0.000000 5 H 2.091331 3.040964 1.072594 1.823034 0.000000 6 C 1.506217 2.206199 2.490018 3.475932 2.738928 7 H 2.141661 3.042433 2.687900 3.747313 2.544919 8 H 2.143152 2.426122 3.327186 4.215763 3.707140 9 C 2.989626 3.732094 3.161883 3.987394 2.967704 10 H 3.732175 4.604003 3.746767 4.623210 3.255059 11 C 3.161828 3.746705 3.015322 3.529177 2.957946 12 H 3.987622 4.623372 3.529514 3.889641 3.258833 13 H 2.966186 3.253527 2.956433 3.256832 3.259435 14 C 2.527130 3.075392 3.303726 4.218618 3.424982 15 H 2.752336 2.927469 3.669812 4.412088 4.042447 16 H 3.450035 3.990389 4.256031 5.226612 4.249375 6 7 8 9 10 6 C 0.000000 7 H 1.083392 0.000000 8 H 1.083633 1.752797 0.000000 9 C 2.527163 2.752297 3.450066 0.000000 10 H 3.075508 2.927539 3.990481 1.076041 0.000000 11 C 3.303674 3.669610 4.256032 1.316804 2.073730 12 H 4.218799 4.412176 5.226797 2.094432 2.420726 13 H 3.424018 4.041404 4.248539 2.091344 3.041004 14 C 1.569637 2.173271 2.172655 1.506231 2.206233 15 H 2.173319 3.054375 2.490152 2.141651 3.042402 16 H 2.172647 2.490076 2.456517 2.143133 2.426099 11 12 13 14 15 11 C 0.000000 12 H 1.074380 0.000000 13 H 1.073023 1.823508 0.000000 14 C 2.490020 3.476027 2.738721 0.000000 15 H 2.688031 3.747419 2.545005 1.083385 0.000000 16 H 3.327155 4.215782 3.707189 1.083637 1.752787 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): 4.6945321 3.2739563 2.1921156 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.2110394628 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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:\Transition structures experiment\OTCABTS(f)iii.chk" B after Tr= -0.000013 0.000014 0.000002 Rot= 1.000000 -0.000007 0.000080 0.000006 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.684110680 A.U. after 9 cycles NFock= 9 Conv=0.66D-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 Calling FoFJK, ICntrl= 2147 FMM=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 -0.002281321 -0.000436735 -0.000538448 2 1 -0.000152910 0.000205254 0.000034143 3 6 -0.007377564 0.001109682 -0.000038462 4 1 -0.000438542 0.000461498 -0.000068295 5 1 -0.000697990 -0.000127800 0.000149713 6 6 0.002352235 -0.001313587 -0.000726910 7 1 -0.000065447 -0.000246779 -0.000366354 8 1 -0.000502523 0.000338730 -0.000237135 9 6 0.002306920 -0.000312057 0.000421115 10 1 0.000192512 0.000244392 -0.000029246 11 6 0.007124436 0.000959871 0.000402859 12 1 0.000417597 0.000479566 0.000075816 13 1 0.000922004 -0.000111976 -0.000398065 14 6 -0.002362261 -0.001338737 0.000712386 15 1 0.000061944 -0.000247493 0.000368615 16 1 0.000500910 0.000336172 0.000238269 ------------------------------------------------------------------- Cartesian Forces: Max 0.007377564 RMS 0.001696977 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000168688 Magnitude of corrector gradient = 0.0109003778 Magnitude of analytic gradient = 0.0117570042 Magnitude of difference = 0.0035076927 Angle between gradients (degrees)= 17.2810 Pt 19 Step number 7 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000013034 at pt 25 Maximum DWI gradient std dev = 0.280742080 at pt 28 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 -1.466970 -0.020362 0.287770 2 1 0 -1.930895 0.078042 1.253836 3 6 0 -1.470301 -1.184922 -0.325077 4 1 0 -1.935370 -2.051754 0.104639 5 1 0 -1.006216 -1.322547 -1.281398 6 6 0 -0.748203 1.197012 -0.236429 7 1 0 -0.771423 1.211401 -1.320335 8 1 0 -1.229013 2.103100 0.117705 9 6 0 1.467059 -0.015663 -0.287730 10 1 0 1.930816 0.084270 -1.253718 11 6 0 1.474046 -1.180280 0.324978 12 1 0 1.942153 -2.045576 -0.104530 13 1 0 1.009632 -1.319407 1.280845 14 6 0 0.744409 1.199388 0.236505 15 1 0 0.767677 1.213880 1.320414 16 1 0 1.222274 2.106991 -0.117697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076194 0.000000 3 C 1.315976 2.073690 0.000000 4 H 2.092723 2.420063 1.073472 0.000000 5 H 2.090519 3.040410 1.071852 1.821035 0.000000 6 C 1.507783 2.207203 2.490561 3.475655 2.739838 7 H 2.141735 3.042242 2.687254 3.746132 2.545101 8 H 2.143510 2.425755 3.326464 4.214489 3.707045 9 C 2.989940 3.732465 3.161747 3.984487 2.968570 10 H 3.732570 4.604420 3.747108 4.621160 3.256694 11 C 3.161704 3.746970 3.015257 3.525923 2.958443 12 H 3.984659 4.621192 3.526217 3.883165 3.255867 13 H 2.967705 3.255809 2.957556 3.254663 3.260175 14 C 2.525988 3.074026 3.302310 4.215273 3.424745 15 H 2.753789 2.928627 3.670209 4.410095 4.043462 16 H 3.452834 3.992520 4.257894 5.226405 4.252305 6 7 8 9 10 6 C 0.000000 7 H 1.084250 0.000000 8 H 1.085165 1.752848 0.000000 9 C 2.525984 2.753681 3.452874 0.000000 10 H 3.074120 2.928644 3.992618 1.076193 0.000000 11 C 3.302286 3.670058 4.257943 1.315976 2.073646 12 H 4.215423 4.410167 5.226585 2.092802 2.420125 13 H 3.424101 4.042682 4.251820 2.090313 3.040213 14 C 1.565747 2.172935 2.173754 1.507778 2.207219 15 H 2.173002 3.056533 2.494794 2.141737 3.042214 16 H 2.173692 2.494644 2.462568 2.143477 2.425691 11 12 13 14 15 11 C 0.000000 12 H 1.073469 0.000000 13 H 1.071783 1.821038 0.000000 14 C 2.490586 3.475728 2.739583 0.000000 15 H 2.687351 3.746186 2.545122 1.084256 0.000000 16 H 3.326485 4.214523 3.706931 1.085153 1.752846 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): 4.6949124 3.2753053 2.1926571 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.2406115145 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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:\Transition structures experiment\OTCABTS(f)iii.chk" B after Tr= 0.000004 -0.000013 -0.000001 Rot= 1.000000 0.000005 -0.000087 -0.000004 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.684116158 A.U. after 9 cycles NFock= 9 Conv=0.58D-08 -V/T= 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=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 -0.001766187 0.001038860 -0.000004542 2 1 -0.000055760 0.000131617 -0.000029175 3 6 -0.007250262 0.000475110 -0.000214536 4 1 -0.000970895 -0.000038932 0.000133426 5 1 -0.000359239 -0.000079254 -0.000340592 6 6 -0.000307769 -0.000929971 -0.001379543 7 1 0.000306827 -0.000254716 0.000149333 8 1 0.000345477 -0.000358080 -0.000380179 9 6 0.001792412 0.001026969 -0.000022942 10 1 0.000073139 0.000147451 0.000036547 11 6 0.007210281 0.000522166 0.000184941 12 1 0.000961876 -0.000031910 -0.000141906 13 1 0.000379116 -0.000102062 0.000406207 14 6 0.000287888 -0.000937430 0.001376792 15 1 -0.000311344 -0.000256194 -0.000155154 16 1 -0.000335559 -0.000353622 0.000381323 ------------------------------------------------------------------- Cartesian Forces: Max 0.007250262 RMS 0.001600724 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000144888 Magnitude of corrector gradient = 0.0113473704 Magnitude of analytic gradient = 0.0110901411 Magnitude of difference = 0.0031928371 Angle between gradients (degrees)= 16.3093 Pt 19 Step number 8 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000009684 at pt 28 Maximum DWI gradient std dev = 0.228217940 at pt 38 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 -1.466812 -0.019854 0.287723 2 1 0 -1.930752 0.077751 1.253717 3 6 0 -1.470310 -1.185210 -0.325467 4 1 0 -1.938353 -2.052014 0.103102 5 1 0 -1.004446 -1.321999 -1.282215 6 6 0 -0.750114 1.196754 -0.236772 7 1 0 -0.770188 1.211823 -1.319881 8 1 0 -1.226077 2.103052 0.118917 9 6 0 1.466926 -0.015171 -0.287648 10 1 0 1.930666 0.083952 -1.253576 11 6 0 1.474073 -1.180552 0.325327 12 1 0 1.945149 -2.045803 -0.103051 13 1 0 1.007618 -1.318951 1.281672 14 6 0 0.746327 1.199136 0.236853 15 1 0 0.766430 1.214300 1.319956 16 1 0 1.219404 2.106932 -0.118885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076063 0.000000 3 C 1.316841 2.073861 0.000000 4 H 2.094304 2.420717 1.074283 0.000000 5 H 2.091428 3.041101 1.072897 1.823241 0.000000 6 C 1.506282 2.206271 2.490041 3.475906 2.738933 7 H 2.141659 3.042439 2.687898 3.747281 2.544906 8 H 2.143170 2.426146 3.327131 4.215704 3.707192 9 C 2.989631 3.732111 3.161926 3.987146 2.967261 10 H 3.732189 4.604031 3.746838 4.623011 3.254596 11 C 3.161873 3.746741 3.015452 3.528949 2.957576 12 H 3.987311 4.623084 3.529228 3.888975 3.257979 13 H 2.966208 3.253548 2.956503 3.256555 3.259130 14 C 2.527154 3.075430 3.303755 4.218456 3.424748 15 H 2.752455 2.927614 3.669887 4.411960 4.042290 16 H 3.450262 3.990626 4.256224 5.226618 4.249284 6 7 8 9 10 6 C 0.000000 7 H 1.083400 0.000000 8 H 1.083712 1.752788 0.000000 9 C 2.527176 2.752398 3.450279 0.000000 10 H 3.075516 2.927644 3.990680 1.076056 0.000000 11 C 3.303718 3.669724 4.256228 1.316777 2.073737 12 H 4.218590 4.412013 5.226753 2.094335 2.420697 13 H 3.424042 4.041471 4.248705 2.091309 3.040993 14 C 1.569606 2.173339 2.172867 1.506289 2.206280 15 H 2.173388 3.054495 2.490473 2.141655 3.042400 16 H 2.172860 2.490399 2.457019 2.143145 2.426080 11 12 13 14 15 11 C 0.000000 12 H 1.074281 0.000000 13 H 1.073001 1.823386 0.000000 14 C 2.490052 3.475966 2.738737 0.000000 15 H 2.688003 3.747346 2.544994 1.083395 0.000000 16 H 3.327121 4.215705 3.707167 1.083718 1.752781 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): 4.6945054 3.2739045 2.1920865 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.2098427467 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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:\Transition structures experiment\OTCABTS(f)iii.chk" B after Tr= 0.000004 0.000009 -0.000001 Rot= 1.000000 -0.000004 0.000091 0.000001 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.684111941 A.U. after 9 cycles NFock= 9 Conv=0.43D-08 -V/T= 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=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 -0.002287776 -0.000325742 -0.000477921 2 1 -0.000152358 0.000216875 0.000028509 3 6 -0.007171733 0.001021354 -0.000292249 4 1 -0.000486544 0.000422505 -0.000061108 5 1 -0.000829379 -0.000104755 0.000334301 6 6 0.002290681 -0.001292969 -0.000716008 7 1 -0.000049614 -0.000249786 -0.000361880 8 1 -0.000454223 0.000301430 -0.000242950 9 6 0.002307532 -0.000263634 0.000411538 10 1 0.000179200 0.000239154 -0.000023387 11 6 0.007058563 0.000976440 0.000408818 12 1 0.000475841 0.000427801 0.000056791 13 1 0.000918636 -0.000108256 -0.000377921 14 6 -0.002295300 -0.001308557 0.000704794 15 1 0.000045607 -0.000250605 0.000363254 16 1 0.000450869 0.000298745 0.000245418 ------------------------------------------------------------------- Cartesian Forces: Max 0.007171733 RMS 0.001667399 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000147807 Magnitude of corrector gradient = 0.0109406153 Magnitude of analytic gradient = 0.0115520789 Magnitude of difference = 0.0033092988 Angle between gradients (degrees)= 16.6338 Pt 19 Step number 9 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000012864 at pt 25 Maximum DWI gradient std dev = 0.273113290 at pt 38 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 -1.466965 -0.020328 0.287793 2 1 0 -1.930830 0.078077 1.253883 3 6 0 -1.470255 -1.184936 -0.325092 4 1 0 -1.935509 -2.051757 0.104602 5 1 0 -1.006657 -1.322497 -1.281416 6 6 0 -0.748204 1.196986 -0.236416 7 1 0 -0.771368 1.211400 -1.320323 8 1 0 -1.228834 2.103093 0.117764 9 6 0 1.467067 -0.015638 -0.287724 10 1 0 1.930780 0.084261 -1.253729 11 6 0 1.474013 -1.180284 0.324958 12 1 0 1.942358 -2.045577 -0.104481 13 1 0 1.009670 -1.319386 1.280870 14 6 0 0.744414 1.199364 0.236495 15 1 0 0.767625 1.213892 1.320401 16 1 0 1.222100 2.106982 -0.117760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076190 0.000000 3 C 1.316036 2.073764 0.000000 4 H 2.092796 2.420136 1.073534 0.000000 5 H 2.090441 3.040304 1.071635 1.820888 0.000000 6 C 1.507735 2.207159 2.490537 3.475675 2.739820 7 H 2.141739 3.042254 2.687258 3.746175 2.545095 8 H 2.143487 2.425749 3.326491 4.214539 3.706985 9 C 2.989948 3.732431 3.161727 3.984624 2.968942 10 H 3.732546 4.604367 3.747035 4.621237 3.257034 11 C 3.161681 3.746910 3.015179 3.526027 2.958781 12 H 3.984845 4.621325 3.526372 3.883504 3.256487 13 H 2.967738 3.255790 2.957570 3.254851 3.260505 14 C 2.525960 3.073970 3.302276 4.215349 3.424921 15 H 2.753720 2.928508 3.670168 4.410166 4.043612 16 H 3.452679 3.992346 4.257756 5.226380 4.252385 6 7 8 9 10 6 C 0.000000 7 H 1.084250 0.000000 8 H 1.085117 1.752850 0.000000 9 C 2.525968 2.753629 3.452727 0.000000 10 H 3.074091 2.928563 3.992473 1.076185 0.000000 11 C 3.302242 3.669991 4.257802 1.315989 2.073635 12 H 4.215536 4.410269 5.226597 2.092876 2.420147 13 H 3.424091 4.042669 4.251715 2.090325 3.040207 14 C 1.565745 2.172882 2.173598 1.507735 2.207190 15 H 2.172948 3.056457 2.494567 2.141736 3.042227 16 H 2.173539 2.494421 2.462228 2.143458 2.425707 11 12 13 14 15 11 C 0.000000 12 H 1.073544 0.000000 13 H 1.071789 1.821115 0.000000 14 C 2.490556 3.475770 2.739559 0.000000 15 H 2.687372 3.746255 2.545122 1.084253 0.000000 16 H 3.326496 4.214581 3.706925 1.085104 1.752845 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): 4.6949556 3.2753377 2.1926844 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.2417713792 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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:\Transition structures experiment\OTCABTS(f)iii.chk" B after Tr= -0.000010 -0.000008 0.000002 Rot= 1.000000 0.000003 -0.000095 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.684116297 A.U. after 9 cycles NFock= 9 Conv=0.27D-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 Calling FoFJK, ICntrl= 2147 FMM=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 -0.001757498 0.000958330 -0.000038588 2 1 -0.000054482 0.000125056 -0.000027347 3 6 -0.007396701 0.000529698 -0.000034437 4 1 -0.000938605 -0.000005737 0.000125433 5 1 -0.000263488 -0.000097015 -0.000473491 6 6 -0.000280905 -0.000935851 -0.001393443 7 1 0.000297348 -0.000254131 0.000149191 8 1 0.000315420 -0.000334615 -0.000377003 9 6 0.001787794 0.000993095 -0.000024335 10 1 0.000081151 0.000152215 0.000034123 11 6 0.007259499 0.000501358 0.000177083 12 1 0.000922716 0.000009439 -0.000126115 13 1 0.000376677 -0.000105894 0.000397837 14 6 0.000257682 -0.000949581 0.001387356 15 1 -0.000301512 -0.000255597 -0.000153657 16 1 -0.000305096 -0.000330769 0.000377391 ------------------------------------------------------------------- Cartesian Forces: Max 0.007396701 RMS 0.001616577 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000135870 Magnitude of corrector gradient = 0.0112997536 Magnitude of analytic gradient = 0.0111999736 Magnitude of difference = 0.0031268764 Angle between gradients (degrees)= 15.9689 Pt 19 Step number 10 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000009850 at pt 27 Maximum DWI gradient std dev = 0.235419684 at pt 38 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 -1.466818 -0.019881 0.287702 2 1 0 -1.930780 0.077705 1.253694 3 6 0 -1.470355 -1.185195 -0.325457 4 1 0 -1.938177 -2.052032 0.103155 5 1 0 -1.004119 -1.322021 -1.282221 6 6 0 -0.750110 1.196773 -0.236782 7 1 0 -0.770244 1.211830 -1.319893 8 1 0 -1.226238 2.103053 0.118869 9 6 0 1.466921 -0.015191 -0.287651 10 1 0 1.930674 0.083946 -1.253580 11 6 0 1.474109 -1.180546 0.325345 12 1 0 1.944929 -2.045821 -0.103111 13 1 0 1.007603 -1.318954 1.281666 14 6 0 0.746320 1.199152 0.236861 15 1 0 0.766485 1.214296 1.319969 16 1 0 1.219557 2.106935 -0.118834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076069 0.000000 3 C 1.316790 2.073796 0.000000 4 H 2.094249 2.420657 1.074231 0.000000 5 H 2.091488 3.041185 1.073077 1.823362 0.000000 6 C 1.506320 2.206312 2.490058 3.475888 2.738940 7 H 2.141656 3.042439 2.687896 3.747257 2.544901 8 H 2.143183 2.426158 3.327100 4.215666 3.707226 9 C 2.989629 3.732124 3.161950 3.986997 2.966988 10 H 3.732196 4.604052 3.746882 4.622893 3.254317 11 C 3.161900 3.746772 3.015532 3.528818 2.957347 12 H 3.987127 4.622921 3.529062 3.888585 3.257464 13 H 2.966195 3.253542 2.956520 3.256365 3.258919 14 C 2.527173 3.075460 3.303779 4.218365 3.424611 15 H 2.752528 2.927708 3.669937 4.411886 4.042195 16 H 3.450395 3.990768 4.256341 5.226622 4.249229 6 7 8 9 10 6 C 0.000000 7 H 1.083403 0.000000 8 H 1.083757 1.752782 0.000000 9 C 2.527187 2.752457 3.450409 0.000000 10 H 3.075527 2.927709 3.990802 1.076064 0.000000 11 C 3.303752 3.669795 4.256351 1.316764 2.073740 12 H 4.218473 4.411917 5.226732 2.094279 2.420680 13 H 3.424050 4.041500 4.248797 2.091298 3.040997 14 C 1.569600 2.173387 2.173003 1.506323 2.206308 15 H 2.173440 3.054573 2.490678 2.141655 3.042397 16 H 2.172992 2.490595 2.457322 2.143154 2.426071 11 12 13 14 15 11 C 0.000000 12 H 1.074219 0.000000 13 H 1.073003 1.823327 0.000000 14 C 2.490073 3.475930 2.738749 0.000000 15 H 2.687986 3.747298 2.544987 1.083401 0.000000 16 H 3.327104 4.215660 3.707161 1.083763 1.752778 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): 4.6944771 3.2738709 2.1920657 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.2089073346 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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:\Transition structures experiment\OTCABTS(f)iii.chk" B after Tr= 0.000014 0.000006 -0.000002 Rot= 1.000000 -0.000002 0.000098 -0.000001 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.684112447 A.U. after 9 cycles NFock= 9 Conv=0.35D-08 -V/T= 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=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 -0.002293657 -0.000261624 -0.000445207 2 1 -0.000151900 0.000223294 0.000025602 3 6 -0.007047210 0.000974029 -0.000441422 4 1 -0.000516261 0.000396802 -0.000055754 5 1 -0.000908030 -0.000090793 0.000443662 6 6 0.002259765 -0.001282338 -0.000706449 7 1 -0.000040084 -0.000251334 -0.000360036 8 1 -0.000425825 0.000279809 -0.000246093 9 6 0.002310235 -0.000236857 0.000408120 10 1 0.000171888 0.000236310 -0.000020512 11 6 0.007010590 0.000989722 0.000420925 12 1 0.000511268 0.000395110 0.000044931 13 1 0.000923424 -0.000104933 -0.000375306 14 6 -0.002262557 -0.001293198 0.000698458 15 1 0.000035593 -0.000252025 0.000360025 16 1 0.000422762 0.000278026 0.000249055 ------------------------------------------------------------------- Cartesian Forces: Max 0.007047210 RMS 0.001650731 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000140526 Magnitude of corrector gradient = 0.0109697959 Magnitude of analytic gradient = 0.0114365999 Magnitude of difference = 0.0032428254 Angle between gradients (degrees)= 16.4721 Pt 19 Step number 11 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000012743 at pt 25 Maximum DWI gradient std dev = 0.268623348 at pt 38 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 -1.466962 -0.020308 0.287806 2 1 0 -1.930794 0.078102 1.253909 3 6 0 -1.470223 -1.184945 -0.325099 4 1 0 -1.935611 -2.051753 0.104577 5 1 0 -1.006930 -1.322470 -1.281424 6 6 0 -0.748200 1.196970 -0.236406 7 1 0 -0.771331 1.211397 -1.320314 8 1 0 -1.228721 2.103090 0.117799 9 6 0 1.467073 -0.015623 -0.287721 10 1 0 1.930762 0.084260 -1.253734 11 6 0 1.473988 -1.180286 0.324945 12 1 0 1.942494 -2.045572 -0.104450 13 1 0 1.009716 -1.319374 1.280882 14 6 0 0.744411 1.199350 0.236486 15 1 0 0.767587 1.213897 1.320392 16 1 0 1.221995 2.106977 -0.117797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076187 0.000000 3 C 1.316071 2.073808 0.000000 4 H 2.092838 2.420180 1.073575 0.000000 5 H 2.090392 3.040237 1.071499 1.820797 0.000000 6 C 1.507708 2.207133 2.490522 3.475689 2.739814 7 H 2.141741 3.042259 2.687259 3.746199 2.545093 8 H 2.143474 2.425743 3.326508 4.214568 3.706950 9 C 2.989953 3.732413 3.161711 3.984718 2.969172 10 H 3.732534 4.604338 3.746991 4.621298 3.257252 11 C 3.161663 3.746872 3.015122 3.526100 2.958985 12 H 3.984966 4.621417 3.526472 3.883739 3.256877 13 H 2.967778 3.255805 2.957592 3.255000 3.260719 14 C 2.525940 3.073934 3.302249 4.215399 3.425029 15 H 2.753672 2.928432 3.670134 4.410211 4.043701 16 H 3.452586 3.992241 4.257671 5.226371 4.252439 6 7 8 9 10 6 C 0.000000 7 H 1.084251 0.000000 8 H 1.085088 1.752852 0.000000 9 C 2.525955 2.753594 3.452636 0.000000 10 H 3.074072 2.928512 3.992382 1.076181 0.000000 11 C 3.302208 3.669943 4.257711 1.315996 2.073631 12 H 4.215605 4.410331 5.226605 2.092918 2.420160 13 H 3.424094 4.042667 4.251662 2.090325 3.040196 14 C 1.565734 2.172843 2.173496 1.507711 2.207173 15 H 2.172906 3.056404 2.494422 2.141735 3.042233 16 H 2.173442 2.494285 2.462017 2.143448 2.425714 11 12 13 14 15 11 C 0.000000 12 H 1.073592 0.000000 13 H 1.071779 1.821149 0.000000 14 C 2.490537 3.475796 2.739548 0.000000 15 H 2.687383 3.746295 2.545123 1.084251 0.000000 16 H 3.326502 4.214613 3.706919 1.085076 1.752845 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): 4.6949869 3.2753652 2.1927043 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.2426633042 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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:\Transition structures experiment\OTCABTS(f)iii.chk" B after Tr= -0.000017 -0.000004 0.000003 Rot= 1.000000 0.000001 -0.000101 0.000002 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.684116246 A.U. after 9 cycles NFock= 9 Conv=0.45D-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 Calling FoFJK, ICntrl= 2147 FMM=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 -0.001750455 0.000912229 -0.000058530 2 1 -0.000054064 0.000120793 -0.000026044 3 6 -0.007490739 0.000560175 0.000076754 4 1 -0.000917268 0.000015344 0.000120374 5 1 -0.000203147 -0.000107927 -0.000556595 6 6 -0.000268193 -0.000940103 -0.001404550 7 1 0.000291403 -0.000253522 0.000149781 8 1 0.000296938 -0.000320383 -0.000375072 9 6 0.001783078 0.000974985 -0.000025514 10 1 0.000085701 0.000154433 0.000032783 11 6 0.007299092 0.000487481 0.000163949 12 1 0.000897404 0.000035295 -0.000116527 13 1 0.000368722 -0.000109073 0.000401268 14 6 0.000244012 -0.000956992 0.001395563 15 1 -0.000295175 -0.000255133 -0.000152855 16 1 -0.000287309 -0.000317602 0.000375215 ------------------------------------------------------------------- Cartesian Forces: Max 0.007490739 RMS 0.001628234 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000133716 Magnitude of corrector gradient = 0.0112727832 Magnitude of analytic gradient = 0.0112807393 Magnitude of difference = 0.0031217661 Angle between gradients (degrees)= 15.9123 Pt 19 Step number 12 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000009942 at pt 27 Maximum DWI gradient std dev = 0.239744862 at pt 38 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 -1.466820 -0.019897 0.287691 2 1 0 -1.930800 0.077680 1.253679 3 6 0 -1.470382 -1.185187 -0.325453 4 1 0 -1.938070 -2.052043 0.103186 5 1 0 -1.003916 -1.322037 -1.282224 6 6 0 -0.750111 1.196785 -0.236790 7 1 0 -0.770279 1.211833 -1.319901 8 1 0 -1.226338 2.103054 0.118838 9 6 0 1.466918 -0.015203 -0.287652 10 1 0 1.930680 0.083942 -1.253581 11 6 0 1.474132 -1.180543 0.325357 12 1 0 1.944797 -2.045831 -0.103145 13 1 0 1.007570 -1.318959 1.281664 14 6 0 0.746320 1.199162 0.236868 15 1 0 0.766522 1.214292 1.319978 16 1 0 1.219649 2.106937 -0.118802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076072 0.000000 3 C 1.316761 2.073758 0.000000 4 H 2.094215 2.420621 1.074198 0.000000 5 H 2.091527 3.041238 1.073187 1.823434 0.000000 6 C 1.506342 2.206336 2.490069 3.475876 2.738944 7 H 2.141654 3.042438 2.687895 3.747239 2.544898 8 H 2.143190 2.426164 3.327083 4.215642 3.707249 9 C 2.989625 3.732132 3.161965 3.986905 2.966818 10 H 3.732199 4.604066 3.746910 4.622821 3.254144 11 C 3.161917 3.746794 3.015583 3.528738 2.957204 12 H 3.987016 4.622826 3.528963 3.888350 3.257148 13 H 2.966168 3.253521 2.956512 3.256227 3.258774 14 C 2.527188 3.075483 3.303800 4.218312 3.424531 15 H 2.752572 2.927768 3.669970 4.411841 4.042137 16 H 3.450475 3.990855 4.256413 5.226622 4.249195 6 7 8 9 10 6 C 0.000000 7 H 1.083404 0.000000 8 H 1.083783 1.752779 0.000000 9 C 2.527196 2.752491 3.450489 0.000000 10 H 3.075537 2.927750 3.990878 1.076069 0.000000 11 C 3.303779 3.669839 4.256430 1.316756 2.073741 12 H 4.218406 4.411860 5.226722 2.094245 2.420668 13 H 3.424049 4.041509 4.248845 2.091299 3.041008 14 C 1.569606 2.173422 2.173092 1.506342 2.206324 15 H 2.173478 3.054623 2.490807 2.141655 3.042394 16 H 2.173075 2.490716 2.457507 2.143159 2.426066 11 12 13 14 15 11 C 0.000000 12 H 1.074180 0.000000 13 H 1.073016 1.823303 0.000000 14 C 2.490088 3.475908 2.738756 0.000000 15 H 2.687977 3.747268 2.544982 1.083404 0.000000 16 H 3.327095 4.215634 3.707162 1.083788 1.752777 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): 4.6944531 3.2738476 2.1920508 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.2081913982 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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:\Transition structures experiment\OTCABTS(f)iii.chk" B after Tr= 0.000019 0.000003 -0.000003 Rot= 1.000000 -0.000001 0.000102 -0.000003 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.684112639 A.U. after 9 cycles NFock= 9 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 Calling FoFJK, ICntrl= 2147 FMM=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 -0.002298720 -0.000224677 -0.000427371 2 1 -0.000151473 0.000226970 0.000024005 3 6 -0.006969874 0.000948791 -0.000531098 4 1 -0.000535066 0.000379853 -0.000051960 5 1 -0.000956363 -0.000082165 0.000510261 6 6 0.002245220 -0.001276670 -0.000698571 7 1 -0.000034356 -0.000252181 -0.000359621 8 1 -0.000408940 0.000267143 -0.000247802 9 6 0.002313558 -0.000221596 0.000406872 10 1 0.000167859 0.000234929 -0.000019048 11 6 0.006974762 0.000998861 0.000435442 12 1 0.000533207 0.000374372 0.000037587 13 1 0.000931638 -0.000102108 -0.000381068 14 6 -0.002247699 -0.001285247 0.000693130 15 1 0.000029472 -0.000252692 0.000358350 16 1 0.000406774 0.000266418 0.000250894 ------------------------------------------------------------------- Cartesian Forces: Max 0.006974762 RMS 0.001640844 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000138553 Magnitude of corrector gradient = 0.0109904053 Magnitude of analytic gradient = 0.0113681006 Magnitude of difference = 0.0032291849 Angle between gradients (degrees)= 16.4958 Pt 19 Step number 13 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000012665 at pt 26 Maximum DWI gradient std dev = 0.265970423 at pt 38 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 -1.466961 -0.020297 0.287815 2 1 0 -1.930773 0.078118 1.253925 3 6 0 -1.470201 -1.184950 -0.325102 4 1 0 -1.935681 -2.051748 0.104560 5 1 0 -1.007102 -1.322455 -1.281427 6 6 0 -0.748194 1.196960 -0.236399 7 1 0 -0.771307 1.211394 -1.320309 8 1 0 -1.228650 2.103088 0.117820 9 6 0 1.467076 -0.015614 -0.287720 10 1 0 1.930752 0.084262 -1.253737 11 6 0 1.473969 -1.180287 0.324936 12 1 0 1.942584 -2.045566 -0.104430 13 1 0 1.009764 -1.319368 1.280888 14 6 0 0.744406 1.199341 0.236480 15 1 0 0.767561 1.213899 1.320386 16 1 0 1.221931 2.106974 -0.117819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076186 0.000000 3 C 1.316091 2.073835 0.000000 4 H 2.092863 2.420205 1.073601 0.000000 5 H 2.090360 3.040194 1.071413 1.820738 0.000000 6 C 1.507693 2.207116 2.490513 3.475698 2.739812 7 H 2.141742 3.042261 2.687258 3.746213 2.545094 8 H 2.143467 2.425740 3.326518 4.214585 3.706929 9 C 2.989956 3.732403 3.161699 3.984781 2.969317 10 H 3.732529 4.604322 3.746965 4.621344 3.257393 11 C 3.161649 3.746848 3.015081 3.526149 2.959110 12 H 3.985043 4.621478 3.526536 3.883897 3.257124 13 H 2.967819 3.255833 2.957617 3.255115 3.260861 14 C 2.525925 3.073909 3.302227 4.215430 3.425095 15 H 2.753640 2.928382 3.670108 4.410239 4.043755 16 H 3.452530 3.992177 4.257618 5.226369 4.252477 6 7 8 9 10 6 C 0.000000 7 H 1.084253 0.000000 8 H 1.085070 1.752854 0.000000 9 C 2.525944 2.753570 3.452579 0.000000 10 H 3.074057 2.928478 3.992324 1.076178 0.000000 11 C 3.302182 3.669909 4.257652 1.316000 2.073630 12 H 4.215646 4.410369 5.226610 2.092942 2.420168 13 H 3.424103 4.042672 4.251638 2.090320 3.040184 14 C 1.565719 2.172815 2.173429 1.507698 2.207162 15 H 2.172874 3.056369 2.494330 2.141736 3.042237 16 H 2.173380 2.494202 2.461887 2.143443 2.425718 11 12 13 14 15 11 C 0.000000 12 H 1.073622 0.000000 13 H 1.071762 1.821160 0.000000 14 C 2.490525 3.475813 2.739543 0.000000 15 H 2.687389 3.746318 2.545126 1.084251 0.000000 16 H 3.326506 4.214631 3.706914 1.085060 1.752846 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): 4.6950097 3.2753875 2.1927191 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.2433459550 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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:\Transition structures experiment\OTCABTS(f)iii.chk" B after Tr= -0.000021 -0.000002 0.000004 Rot= 1.000000 0.000001 -0.000104 0.000003 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.684116136 A.U. after 9 cycles NFock= 9 Conv=0.55D-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 Calling FoFJK, ICntrl= 2147 FMM=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 -0.001744789 0.000886121 -0.000069840 2 1 -0.000053989 0.000118047 -0.000025201 3 6 -0.007551759 0.000576640 0.000145895 4 1 -0.000903138 0.000028967 0.000117084 5 1 -0.000164619 -0.000114742 -0.000609147 6 6 -0.000263753 -0.000942864 -0.001413350 7 1 0.000287782 -0.000253025 0.000150831 8 1 0.000285733 -0.000311908 -0.000373944 9 6 0.001778738 0.000965091 -0.000026313 10 1 0.000088225 0.000155288 0.000032061 11 6 0.007330320 0.000478679 0.000149118 12 1 0.000881060 0.000051593 -0.000110701 13 1 0.000358894 -0.000111677 0.000410046 14 6 0.000239566 -0.000961275 0.001402183 15 1 -0.000291237 -0.000254799 -0.000152780 16 1 -0.000277034 -0.000310136 0.000374059 ------------------------------------------------------------------- Cartesian Forces: Max 0.007551759 RMS 0.001636617 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000134207 Magnitude of corrector gradient = 0.0112571995 Magnitude of analytic gradient = 0.0113388140 Magnitude of difference = 0.0031386454 Angle between gradients (degrees)= 15.9634 Pt 19 Step number 14 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000009987 at pt 27 Maximum DWI gradient std dev = 0.242382362 at pt 38 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 -1.466821 -0.019907 0.287684 2 1 0 -1.930813 0.077664 1.253669 3 6 0 -1.470400 -1.185183 -0.325451 4 1 0 -1.938003 -2.052049 0.103204 5 1 0 -1.003787 -1.322048 -1.282226 6 6 0 -0.750115 1.196793 -0.236796 7 1 0 -0.770301 1.211835 -1.319906 8 1 0 -1.226400 2.103055 0.118818 9 6 0 1.466915 -0.015211 -0.287652 10 1 0 1.930685 0.083938 -1.253579 11 6 0 1.474148 -1.180542 0.325363 12 1 0 1.944717 -2.045838 -0.103165 13 1 0 1.007532 -1.318963 1.281663 14 6 0 0.746323 1.199170 0.236873 15 1 0 0.766545 1.214290 1.319983 16 1 0 1.219705 2.106939 -0.118782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076074 0.000000 3 C 1.316744 2.073737 0.000000 4 H 2.094194 2.420599 1.074176 0.000000 5 H 2.091552 3.041272 1.073256 1.823480 0.000000 6 C 1.506355 2.206350 2.490076 3.475867 2.738948 7 H 2.141652 3.042437 2.687894 3.747227 2.544896 8 H 2.143195 2.426168 3.327074 4.215627 3.707265 9 C 2.989621 3.732137 3.161974 3.986846 2.966710 10 H 3.732201 4.604075 3.746928 4.622775 3.254035 11 C 3.161928 3.746811 3.015616 3.528690 2.957115 12 H 3.986947 4.622769 3.528904 3.888206 3.256952 13 H 2.966136 3.253494 2.956494 3.256126 3.258672 14 C 2.527199 3.075501 3.303817 4.218281 3.424483 15 H 2.752599 2.927807 3.669992 4.411814 4.042101 16 H 3.450523 3.990907 4.256459 5.226622 4.249173 6 7 8 9 10 6 C 0.000000 7 H 1.083403 0.000000 8 H 1.083798 1.752777 0.000000 9 C 2.527204 2.752512 3.450538 0.000000 10 H 3.075547 2.927777 3.990927 1.076071 0.000000 11 C 3.303799 3.669868 4.256481 1.316752 2.073739 12 H 4.218369 4.411827 5.226717 2.094225 2.420660 13 H 3.424043 4.041509 4.248867 2.091304 3.041020 14 C 1.569616 2.173447 2.173150 1.506353 2.206333 15 H 2.173505 3.054655 2.490889 2.141654 3.042391 16 H 2.173128 2.490790 2.457621 2.143163 2.426065 11 12 13 14 15 11 C 0.000000 12 H 1.074155 0.000000 13 H 1.073033 1.823297 0.000000 14 C 2.490098 3.475895 2.738761 0.000000 15 H 2.687971 3.747249 2.544978 1.083405 0.000000 16 H 3.327091 4.215619 3.707165 1.083802 1.752776 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): 4.6944341 3.2738306 2.1920398 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.2076430797 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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:\Transition structures experiment\OTCABTS(f)iii.chk" B after Tr= 0.000022 0.000001 -0.000004 Rot= 1.000000 0.000000 0.000106 -0.000004 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.684112688 A.U. after 9 cycles NFock= 9 Conv=0.58D-08 -V/T= 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=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 -0.002303020 -0.000203818 -0.000417814 2 1 -0.000151106 0.000229135 0.000023106 3 6 -0.006920960 0.000935752 -0.000585819 4 1 -0.000547039 0.000368721 -0.000049367 5 1 -0.000986705 -0.000076765 0.000551723 6 6 0.002239949 -0.001273678 -0.000692156 7 1 -0.000031006 -0.000252660 -0.000360034 8 1 -0.000399013 0.000259837 -0.000248689 9 6 0.002316923 -0.000212898 0.000406431 10 1 0.000165673 0.000234408 -0.000018297 11 6 0.006947736 0.001004714 0.000450073 12 1 0.000546844 0.000361248 0.000033106 13 1 0.000940797 -0.000099785 -0.000390357 14 6 -0.002242686 -0.001281218 0.000688530 15 1 0.000025838 -0.000253011 0.000357803 16 1 0.000397774 0.000260018 0.000251763 ------------------------------------------------------------------- Cartesian Forces: Max 0.006947736 RMS 0.001634825 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000138784 Magnitude of corrector gradient = 0.0110048781 Magnitude of analytic gradient = 0.0113263968 Magnitude of difference = 0.0032371047 Angle between gradients (degrees)= 16.5885 Pt 19 Step number 15 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000012615 at pt 26 Maximum DWI gradient std dev = 0.264425068 at pt 38 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 -1.466961 -0.020290 0.287820 2 1 0 -1.930760 0.078130 1.253934 3 6 0 -1.470186 -1.184953 -0.325102 4 1 0 -1.935729 -2.051743 0.104550 5 1 0 -1.007213 -1.322447 -1.281428 6 6 0 -0.748187 1.196954 -0.236393 7 1 0 -0.771291 1.211391 -1.320306 8 1 0 -1.228606 2.103087 0.117832 9 6 0 1.467078 -0.015609 -0.287720 10 1 0 1.930746 0.084265 -1.253740 11 6 0 1.473955 -1.180287 0.324930 12 1 0 1.942642 -2.045561 -0.104419 13 1 0 1.009808 -1.319364 1.280889 14 6 0 0.744400 1.199335 0.236475 15 1 0 0.767544 1.213899 1.320382 16 1 0 1.221892 2.106973 -0.117831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076184 0.000000 3 C 1.316102 2.073852 0.000000 4 H 2.092877 2.420220 1.073618 0.000000 5 H 2.090340 3.040167 1.071358 1.820700 0.000000 6 C 1.507686 2.207107 2.490508 3.475705 2.739812 7 H 2.141743 3.042262 2.687257 3.746221 2.545094 8 H 2.143464 2.425737 3.326523 4.214595 3.706916 9 C 2.989959 3.732398 3.161690 3.984823 2.969410 10 H 3.732526 4.604313 3.746948 4.621376 3.257485 11 C 3.161639 3.746832 3.015051 3.526181 2.959188 12 H 3.985093 4.621518 3.526576 3.884001 3.257282 13 H 2.967856 3.255866 2.957642 3.255203 3.260960 14 C 2.525913 3.073891 3.302210 4.215449 3.425137 15 H 2.753620 2.928350 3.670088 4.410256 4.043789 16 H 3.452496 3.992137 4.257583 5.226370 4.252503 6 7 8 9 10 6 C 0.000000 7 H 1.084255 0.000000 8 H 1.085060 1.752855 0.000000 9 C 2.525934 2.753554 3.452544 0.000000 10 H 3.074045 2.928456 3.992288 1.076177 0.000000 11 C 3.302162 3.669885 4.257613 1.316002 2.073632 12 H 4.215670 4.410391 5.226613 2.092956 2.420173 13 H 3.424113 4.042679 4.251632 2.090313 3.040172 14 C 1.565703 2.172793 2.173384 1.507692 2.207156 15 H 2.172850 3.056347 2.494273 2.141736 3.042239 16 H 2.173339 2.494151 2.461807 2.143440 2.425718 11 12 13 14 15 11 C 0.000000 12 H 1.073642 0.000000 13 H 1.071743 1.821159 0.000000 14 C 2.490518 3.475823 2.739542 0.000000 15 H 2.687391 3.746331 2.545128 1.084252 0.000000 16 H 3.326507 4.214641 3.706910 1.085051 1.752846 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): 4.6950263 3.2754057 2.1927302 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.2438721068 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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:\Transition structures experiment\OTCABTS(f)iii.chk" B after Tr= -0.000023 -0.000001 0.000004 Rot= 1.000000 0.000000 -0.000107 0.000004 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.684116016 A.U. after 9 cycles NFock= 9 Conv=0.58D-08 -V/T= 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=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 -0.001740193 0.000871824 -0.000075970 2 1 -0.000054027 0.000116255 -0.000024691 3 6 -0.007591864 0.000585043 0.000189276 4 1 -0.000893793 0.000037814 0.000114941 5 1 -0.000139600 -0.000119051 -0.000642896 6 6 -0.000264211 -0.000944516 -0.001420379 7 1 0.000285691 -0.000252645 0.000152162 8 1 0.000279145 -0.000307061 -0.000373334 9 6 0.001774878 0.000959821 -0.000026839 10 1 0.000089569 0.000155419 0.000031691 11 6 0.007354716 0.000473248 0.000134676 12 1 0.000870538 0.000061863 -0.000107199 13 1 0.000349011 -0.000113774 0.000420656 14 6 0.000240340 -0.000963602 0.001407712 15 1 -0.000288922 -0.000254556 -0.000153304 16 1 -0.000271278 -0.000306083 0.000373498 ------------------------------------------------------------------- Cartesian Forces: Max 0.007591864 RMS 0.001642637 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000135715 Magnitude of corrector gradient = 0.0112482807 Magnitude of analytic gradient = 0.0113805263 Magnitude of difference = 0.0031625875 Angle between gradients (degrees)= 16.0540 Pt 19 Step number 16 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000010006 at pt 27 Maximum DWI gradient std dev = 0.244007475 at pt 38 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 -1.466820 -0.019912 0.287680 2 1 0 -1.930822 0.077655 1.253663 3 6 0 -1.470411 -1.185181 -0.325451 4 1 0 -1.937962 -2.052053 0.103214 5 1 0 -1.003705 -1.322054 -1.282228 6 6 0 -0.750121 1.196798 -0.236800 7 1 0 -0.770314 1.211836 -1.319909 8 1 0 -1.226438 2.103056 0.118806 9 6 0 1.466912 -0.015215 -0.287652 10 1 0 1.930689 0.083934 -1.253578 11 6 0 1.474158 -1.180541 0.325368 12 1 0 1.944670 -2.045842 -0.103175 13 1 0 1.007494 -1.318967 1.281664 14 6 0 0.746328 1.199175 0.236877 15 1 0 0.766559 1.214289 1.319987 16 1 0 1.219739 2.106940 -0.118770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076075 0.000000 3 C 1.316736 2.073724 0.000000 4 H 2.094182 2.420586 1.074162 0.000000 5 H 2.091569 3.041295 1.073300 1.823509 0.000000 6 C 1.506361 2.206358 2.490081 3.475861 2.738949 7 H 2.141651 3.042436 2.687894 3.747219 2.544895 8 H 2.143198 2.426171 3.327069 4.215619 3.707275 9 C 2.989618 3.732140 3.161980 3.986810 2.966641 10 H 3.732202 4.604081 3.746940 4.622747 3.253966 11 C 3.161935 3.746822 3.015639 3.528661 2.957059 12 H 3.986906 4.622735 3.528870 3.888119 3.256831 13 H 2.966105 3.253466 2.956473 3.256052 3.258600 14 C 2.527208 3.075515 3.303831 4.218265 3.424455 15 H 2.752616 2.927832 3.670008 4.411798 4.042078 16 H 3.450551 3.990940 4.256488 5.226622 4.249158 6 7 8 9 10 6 C 0.000000 7 H 1.083402 0.000000 8 H 1.083807 1.752776 0.000000 9 C 2.527212 2.752524 3.450568 0.000000 10 H 3.075556 2.927794 3.990958 1.076073 0.000000 11 C 3.303815 3.669886 4.256513 1.316750 2.073738 12 H 4.218349 4.411807 5.226716 2.094213 2.420654 13 H 3.424036 4.041503 4.248875 2.091312 3.041031 14 C 1.569629 2.173464 2.173189 1.506358 2.206338 15 H 2.173525 3.054675 2.490940 2.141653 3.042390 16 H 2.173163 2.490834 2.457690 2.143166 2.426065 11 12 13 14 15 11 C 0.000000 12 H 1.074139 0.000000 13 H 1.073051 1.823301 0.000000 14 C 2.490103 3.475887 2.738763 0.000000 15 H 2.687968 3.747237 2.544976 1.083404 0.000000 16 H 3.327089 4.215610 3.707169 1.083809 1.752775 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): 4.6944194 3.2738177 2.1920316 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.2072183682 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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:\Transition structures experiment\OTCABTS(f)iii.chk" B after Tr= 0.000023 0.000000 -0.000004 Rot= 1.000000 0.000000 0.000108 -0.000004 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.684112668 A.U. after 9 cycles NFock= 9 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 Calling FoFJK, ICntrl= 2147 FMM=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 -0.002306686 -0.000192557 -0.000412950 2 1 -0.000150823 0.000230451 0.000022604 3 6 -0.006889511 0.000929494 -0.000619665 4 1 -0.000554635 0.000361457 -0.000047648 5 1 -0.001006189 -0.000073345 0.000578145 6 6 0.002240051 -0.001272212 -0.000686896 7 1 -0.000029167 -0.000252934 -0.000360935 8 1 -0.000393386 0.000255817 -0.000249087 9 6 0.002320112 -0.000208147 0.000406347 10 1 0.000164529 0.000234365 -0.000017921 11 6 0.006927248 0.001008362 0.000463573 12 1 0.000555276 0.000352995 0.000030432 13 1 0.000949659 -0.000097917 -0.000400608 14 6 -0.002243197 -0.001279344 0.000684470 15 1 0.000023810 -0.000253163 0.000358041 16 1 0.000392909 0.000256678 0.000252097 ------------------------------------------------------------------- Cartesian Forces: Max 0.006927248 RMS 0.001631129 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000139957 Magnitude of corrector gradient = 0.0110151038 Magnitude of analytic gradient = 0.0113007939 Magnitude of difference = 0.0032537950 Angle between gradients (degrees)= 16.7041 Pt 19 Step number 17 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000012581 at pt 26 Maximum DWI gradient std dev = 0.263548069 at pt 38 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 -1.466961 -0.020285 0.287823 2 1 0 -1.930753 0.078137 1.253939 3 6 0 -1.470175 -1.184954 -0.325101 4 1 0 -1.935762 -2.051738 0.104543 5 1 0 -1.007286 -1.322442 -1.281428 6 6 0 -0.748180 1.196950 -0.236389 7 1 0 -0.771281 1.211389 -1.320304 8 1 0 -1.228579 2.103087 0.117839 9 6 0 1.467079 -0.015606 -0.287721 10 1 0 1.930743 0.084269 -1.253741 11 6 0 1.473945 -1.180287 0.324926 12 1 0 1.942679 -2.045556 -0.104412 13 1 0 1.009848 -1.319362 1.280889 14 6 0 0.744393 1.199332 0.236471 15 1 0 0.767533 1.213898 1.320380 16 1 0 1.221868 2.106972 -0.117838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076184 0.000000 3 C 1.316108 2.073861 0.000000 4 H 2.092885 2.420229 1.073630 0.000000 5 H 2.090325 3.040148 1.071321 1.820675 0.000000 6 C 1.507682 2.207102 2.490504 3.475710 2.739813 7 H 2.141743 3.042263 2.687255 3.746225 2.545095 8 H 2.143462 2.425735 3.326526 4.214600 3.706908 9 C 2.989961 3.732394 3.161682 3.984851 2.969471 10 H 3.732525 4.604308 3.746938 4.621398 3.257547 11 C 3.161631 3.746821 3.015029 3.526201 2.959238 12 H 3.985124 4.621544 3.526600 3.884070 3.257384 13 H 2.967889 3.255897 2.957666 3.255270 3.261029 14 C 2.525904 3.073878 3.302195 4.215459 3.425163 15 H 2.753606 2.928330 3.670073 4.410266 4.043811 16 H 3.452475 3.992112 4.257562 5.226371 4.252523 6 7 8 9 10 6 C 0.000000 7 H 1.084258 0.000000 8 H 1.085055 1.752856 0.000000 9 C 2.525926 2.753544 3.452522 0.000000 10 H 3.074035 2.928441 3.992264 1.076176 0.000000 11 C 3.302146 3.669869 4.257589 1.316004 2.073634 12 H 4.215683 4.410404 5.226615 2.092963 2.420177 13 H 3.424123 4.042688 4.251634 2.090306 3.040161 14 C 1.565688 2.172778 2.173354 1.507689 2.207153 15 H 2.172833 3.056333 2.494238 2.141736 3.042239 16 H 2.173312 2.494121 2.461757 2.143438 2.425718 11 12 13 14 15 11 C 0.000000 12 H 1.073654 0.000000 13 H 1.071725 1.821151 0.000000 14 C 2.490513 3.475829 2.739543 0.000000 15 H 2.687391 3.746337 2.545130 1.084254 0.000000 16 H 3.326508 4.214646 3.706906 1.085047 1.752846 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): 4.6950384 3.2754207 2.1927389 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.2442832080 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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:\Transition structures experiment\OTCABTS(f)iii.chk" B after Tr= -0.000024 0.000000 0.000004 Rot= 1.000000 0.000000 -0.000109 0.000004 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.684115901 A.U. after 9 cycles NFock= 9 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 Calling FoFJK, ICntrl= 2147 FMM=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 -0.001736408 0.000864537 -0.000079044 2 1 -0.000054079 0.000115051 -0.000024406 3 6 -0.007618676 0.000588882 0.000216866 4 1 -0.000887633 0.000043544 0.000113568 5 1 -0.000122972 -0.000121812 -0.000665062 6 6 -0.000267523 -0.000945405 -0.001426082 7 1 0.000284602 -0.000252358 0.000153647 8 1 0.000275493 -0.000304499 -0.000373053 9 6 0.001771483 0.000957314 -0.000027232 10 1 0.000090232 0.000155183 0.000031521 11 6 0.007373714 0.000469906 0.000121651 12 1 0.000863791 0.000068300 -0.000105140 13 1 0.000339910 -0.000115441 0.000431288 14 6 0.000244017 -0.000964740 0.001412447 15 1 -0.000287689 -0.000254369 -0.000154255 16 1 -0.000268264 -0.000304091 0.000373283 ------------------------------------------------------------------- Cartesian Forces: Max 0.007618676 RMS 0.001647008 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000137580 Magnitude of corrector gradient = 0.0112433931 Magnitude of analytic gradient = 0.0114108088 Magnitude of difference = 0.0031879208 Angle between gradients (degrees)= 16.1571 Pt 19 Step number 18 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000010010 at pt 27 Maximum DWI gradient std dev = 0.245018105 at pt 38 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 -1.466819 -0.019916 0.287678 2 1 0 -1.930827 0.077649 1.253658 3 6 0 -1.470419 -1.185180 -0.325452 4 1 0 -1.937937 -2.052055 0.103220 5 1 0 -1.003650 -1.322058 -1.282230 6 6 0 -0.750127 1.196802 -0.236804 7 1 0 -0.770321 1.211837 -1.319911 8 1 0 -1.226461 2.103057 0.118798 9 6 0 1.466911 -0.015218 -0.287651 10 1 0 1.930692 0.083931 -1.253576 11 6 0 1.474166 -1.180541 0.325371 12 1 0 1.944642 -2.045845 -0.103181 13 1 0 1.007461 -1.318969 1.281666 14 6 0 0.746334 1.199178 0.236881 15 1 0 0.766568 1.214288 1.319989 16 1 0 1.219759 2.106941 -0.118763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076076 0.000000 3 C 1.316732 2.073717 0.000000 4 H 2.094175 2.420578 1.074153 0.000000 5 H 2.091582 3.041311 1.073329 1.823529 0.000000 6 C 1.506363 2.206362 2.490084 3.475857 2.738950 7 H 2.141650 3.042435 2.687894 3.747215 2.544894 8 H 2.143200 2.426173 3.327067 4.215614 3.707282 9 C 2.989615 3.732142 3.161984 3.986787 2.966596 10 H 3.732202 4.604084 3.746947 4.622729 3.253919 11 C 3.161940 3.746830 3.015654 3.528645 2.957022 12 H 3.986882 4.622716 3.528851 3.888066 3.256754 13 H 2.966077 3.253439 2.956453 3.255997 3.258549 14 C 2.527215 3.075525 3.303843 4.218257 3.424438 15 H 2.752625 2.927847 3.670018 4.411788 4.042063 16 H 3.450568 3.990960 4.256506 5.226622 4.249146 6 7 8 9 10 6 C 0.000000 7 H 1.083400 0.000000 8 H 1.083811 1.752775 0.000000 9 C 2.527218 2.752531 3.450586 0.000000 10 H 3.075565 2.927806 3.990977 1.076073 0.000000 11 C 3.303828 3.669897 4.256533 1.316749 2.073735 12 H 4.218340 4.411796 5.226716 2.094207 2.420650 13 H 3.424028 4.041496 4.248874 2.091320 3.041042 14 C 1.569643 2.173478 2.173215 1.506360 2.206341 15 H 2.173540 3.054686 2.490971 2.141652 3.042389 16 H 2.173186 2.490861 2.457732 2.143167 2.426066 11 12 13 14 15 11 C 0.000000 12 H 1.074130 0.000000 13 H 1.073068 1.823309 0.000000 14 C 2.490107 3.475882 2.738764 0.000000 15 H 2.687967 3.747231 2.544974 1.083403 0.000000 16 H 3.327089 4.215605 3.707173 1.083812 1.752775 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): 4.6944081 3.2738075 2.1920254 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.2068840494 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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:\Transition structures experiment\OTCABTS(f)iii.chk" B after Tr= 0.000024 -0.000001 -0.000004 Rot= 1.000000 0.000000 0.000110 -0.000005 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.684112614 A.U. after 9 cycles NFock= 9 Conv=0.61D-08 -V/T= 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=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 -0.002309842 -0.000187018 -0.000410756 2 1 -0.000150626 0.000231282 0.000022338 3 6 -0.006868932 0.000926979 -0.000640930 4 1 -0.000559395 0.000356763 -0.000046547 5 1 -0.001019045 -0.000071149 0.000595470 6 6 0.002243240 -0.001271648 -0.000682519 7 1 -0.000028292 -0.000253087 -0.000362114 8 1 -0.000390442 0.000253830 -0.000249190 9 6 0.002323049 -0.000205862 0.000406475 10 1 0.000163976 0.000234568 -0.000017747 11 6 0.006911661 0.001010663 0.000475391 12 1 0.000560415 0.000347859 0.000028890 13 1 0.000957669 -0.000096435 -0.000410527 14 6 -0.002246777 -0.001278680 0.000680843 15 1 0.000022817 -0.000253231 0.000358792 16 1 0.000390525 0.000255165 0.000252132 ------------------------------------------------------------------- Cartesian Forces: Max 0.006911661 RMS 0.001628876 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000141523 Magnitude of corrector gradient = 0.0110224284 Magnitude of analytic gradient = 0.0112851849 Magnitude of difference = 0.0032737663 Angle between gradients (degrees)= 16.8242 Pt 19 Step number 19 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000012558 at pt 26 Maximum DWI gradient std dev = 0.263072892 at pt 38 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 -1.466961 -0.020283 0.287825 2 1 0 -1.930748 0.078143 1.253943 3 6 0 -1.470167 -1.184955 -0.325100 4 1 0 -1.935783 -2.051735 0.104540 5 1 0 -1.007336 -1.322440 -1.281427 6 6 0 -0.748173 1.196947 -0.236386 7 1 0 -0.771276 1.211386 -1.320304 8 1 0 -1.228563 2.103086 0.117843 9 6 0 1.467080 -0.015604 -0.287722 10 1 0 1.930740 0.084272 -1.253743 11 6 0 1.473937 -1.180287 0.324923 12 1 0 1.942702 -2.045552 -0.104409 13 1 0 1.009882 -1.319361 1.280888 14 6 0 0.744387 1.199329 0.236467 15 1 0 0.767526 1.213897 1.320379 16 1 0 1.221854 2.106972 -0.117841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076183 0.000000 3 C 1.316110 2.073867 0.000000 4 H 2.092888 2.420233 1.073637 0.000000 5 H 2.090315 3.040135 1.071297 1.820657 0.000000 6 C 1.507681 2.207099 2.490502 3.475713 2.739815 7 H 2.141744 3.042263 2.687253 3.746227 2.545096 8 H 2.143461 2.425734 3.326527 4.214602 3.706903 9 C 2.989962 3.732393 3.161677 3.984868 2.969512 10 H 3.732524 4.604305 3.746930 4.621414 3.257590 11 C 3.161624 3.746813 3.015012 3.526214 2.959270 12 H 3.985143 4.621560 3.526615 3.884115 3.257451 13 H 2.967917 3.255925 2.957686 3.255320 3.261079 14 C 2.525896 3.073868 3.302183 4.215464 3.425179 15 H 2.753598 2.928316 3.670063 4.410272 4.043826 16 H 3.452464 3.992097 4.257548 5.226372 4.252538 6 7 8 9 10 6 C 0.000000 7 H 1.084260 0.000000 8 H 1.085053 1.752856 0.000000 9 C 2.525919 2.753538 3.452510 0.000000 10 H 3.074027 2.928431 3.992249 1.076175 0.000000 11 C 3.302134 3.669857 4.257573 1.316004 2.073636 12 H 4.215689 4.410411 5.226616 2.092966 2.420179 13 H 3.424133 4.042698 4.251642 2.090299 3.040152 14 C 1.565673 2.172766 2.173333 1.507688 2.207151 15 H 2.172820 3.056325 2.494218 2.141737 3.042240 16 H 2.173294 2.494104 2.461728 2.143437 2.425717 11 12 13 14 15 11 C 0.000000 12 H 1.073662 0.000000 13 H 1.071708 1.821141 0.000000 14 C 2.490511 3.475833 2.739545 0.000000 15 H 2.687390 3.746341 2.545131 1.084256 0.000000 16 H 3.326508 4.214648 3.706903 1.085046 1.752847 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): 4.6950474 3.2754332 2.1927457 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.2446098532 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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:\Transition structures experiment\OTCABTS(f)iii.chk" B after Tr= -0.000024 0.000001 0.000004 Rot= 1.000000 0.000000 -0.000111 0.000005 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.684115796 A.U. after 9 cycles NFock= 9 Conv=0.61D-08 -V/T= 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=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 -0.001733238 0.000861393 -0.000080349 2 1 -0.000054105 0.000114202 -0.000024266 3 6 -0.007637003 0.000590201 0.000234770 4 1 -0.000883596 0.000047219 0.000112717 5 1 -0.000111578 -0.000123611 -0.000680075 6 6 -0.000272415 -0.000945788 -0.001430795 7 1 0.000284160 -0.000252140 0.000155197 8 1 0.000273700 -0.000303371 -0.000372977 9 6 0.001768505 0.000956523 -0.000027592 10 1 0.000090508 0.000154779 0.000031465 11 6 0.007388522 0.000467789 0.000110423 12 1 0.000859490 0.000072290 -0.000103975 13 1 0.000331902 -0.000116752 0.000441092 14 6 0.000249225 -0.000965168 0.001416570 15 1 -0.000287161 -0.000254219 -0.000155472 16 1 -0.000266918 -0.000303346 0.000373268 ------------------------------------------------------------------- Cartesian Forces: Max 0.007637003 RMS 0.001650238 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000139526 Magnitude of corrector gradient = 0.0112409834 Magnitude of analytic gradient = 0.0114331837 Magnitude of difference = 0.0032125140 Angle between gradients (degrees)= 16.2615 Pt 19 Step number 20 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000010006 at pt 27 Maximum DWI gradient std dev = 0.245653261 at pt 38 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met Maximum number of corrector steps exceded. Error termination via Lnk1e in C:\G09W\l123.exe at Fri Jan 22 15:30:14 2016. Job cpu time: 0 days 0 hours 4 minutes 18.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 3 Scr= 1