Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6784. 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).chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(forward,maxpoints=50,calcall) hf/3-21g geom=connectivity integr al=grid=ultrafine ---------------------------------------------------------------------- 1/10=4,18=10,22=1,38=1,42=50,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,18=10,22=1,42=50,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2,75=-5,140=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,18=10,22=1,42=50,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.41264 -0.00208 0.27771 H -1.80374 -0.00224 1.27997 C -0.9749 -1.20764 -0.25629 H -1.2973 -2.12758 0.19928 H -0.82179 -1.27906 -1.31724 C -0.97911 1.20449 -0.25711 H -0.82576 1.27618 -1.3179 H -1.30408 2.12374 0.19796 C 1.41282 0.00237 -0.27766 H 1.80437 0.00325 -1.27973 C 0.97892 -1.20464 0.25628 H 1.30378 -2.1238 -0.1995 H 0.82509 -1.27728 1.31695 C 0.97518 1.20751 0.25711 H 0.8211 1.27874 1.31786 H 1.29677 2.12799 -0.19789 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Rxn path following direction = Forward Maximum points per path = 50 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.412640 -0.002081 0.277705 2 1 0 -1.803738 -0.002241 1.279968 3 6 0 -0.974904 -1.207643 -0.256293 4 1 0 -1.297299 -2.127583 0.199283 5 1 0 -0.821786 -1.279064 -1.317241 6 6 0 -0.979111 1.204491 -0.257107 7 1 0 -0.825756 1.276181 -1.317898 8 1 0 -1.304081 2.123744 0.197956 9 6 0 1.412815 0.002373 -0.277661 10 1 0 1.804370 0.003254 -1.279726 11 6 0 0.978919 -1.204637 0.256282 12 1 0 1.303779 -2.123805 -0.199496 13 1 0 0.825091 -1.277277 1.316948 14 6 0 0.975178 1.207508 0.257115 15 1 0 0.821104 1.278737 1.317859 16 1 0 1.296773 2.127986 -0.197894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075866 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 1.389167 2.121040 2.412137 3.378202 2.704936 7 H 2.127049 3.056095 2.705296 3.756302 2.555248 8 H 2.130088 2.437256 3.378289 4.251333 3.756000 9 C 2.879522 3.573855 2.676901 3.479786 2.777814 10 H 3.574181 4.423856 3.199695 4.043301 2.922745 11 C 2.676967 3.199511 2.019942 2.456878 2.392499 12 H 3.479707 4.043081 2.456619 2.631472 2.545773 13 H 2.777335 2.921956 2.391636 2.544944 3.106631 14 C 2.676790 3.198765 3.146325 4.036128 3.448292 15 H 2.777053 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 1.801381 0.000000 9 C 2.677092 2.777748 3.479648 0.000000 10 H 3.199451 2.922219 4.042584 1.075849 0.000000 11 C 3.146640 3.448094 4.036534 1.389328 2.121247 12 H 4.036391 4.164810 5.000057 2.130406 2.437594 13 H 3.448473 4.023414 4.165628 2.127370 3.056381 14 C 2.020812 2.393480 2.457237 1.389194 2.121241 15 H 2.393074 3.107953 2.546494 2.127184 3.056324 16 H 2.456827 2.546589 2.630809 2.130272 2.437724 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 3.378478 2.705537 0.000000 15 H 2.705365 3.756679 2.556017 1.074240 0.000000 16 H 3.378414 4.251797 3.756733 1.075981 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): 4.5912447 4.0332659 2.4716572 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7600603037 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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= 4.44D-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 1.31544 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 0.468847 -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 -0.044481 -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 -0.044481 -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 0.387625 12 H -0.000011 0.000000 -0.044451 -0.002379 0.387625 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 0.474423 -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 -0.433355 12 H 0.218382 13 H 0.223849 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 -0.373121 2 H 0.467226 3 C -0.980546 4 H 0.531880 5 H 0.401440 6 C -0.980345 7 H 0.401669 8 H 0.531892 9 C -0.373705 10 H 0.467430 11 C -0.980358 12 H 0.531833 13 H 0.401523 14 C -0.980282 15 H 0.401622 16 H 0.531841 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.094105 3 C -0.047225 6 C -0.046784 9 C 0.093725 11 C -0.047002 14 C -0.046818 Electronic spatial extent (au): = 569.8869 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= -0.0032 YYY= 0.0114 ZZZ= -0.0005 XYY= -0.0026 XXY= 0.0012 XXZ= -0.0056 XZZ= -0.0025 YZZ= 0.0012 YYZ= 0.0021 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= -2.6442 ZZZY= -0.0060 XXYY= -111.4909 XXZZ= -73.4641 YYZZ= -68.8222 XXYZ= -0.0069 YYXZ= -4.0210 ZZXY= -0.0038 N-N= 2.317600603037D+02 E-N=-1.001860796733D+03 KE= 2.312268102846D+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= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000103297 0.000087778 0.000159174 2 1 -0.000018952 -0.000018189 -0.000009063 3 6 -0.000010296 -0.000046500 -0.000129038 4 1 0.000021233 -0.000011401 -0.000020451 5 1 0.000045468 -0.000059332 0.000047162 6 6 -0.000149285 0.000001575 0.000023716 7 1 0.000115797 0.000010507 -0.000012124 8 1 -0.000002467 0.000013871 0.000016853 9 6 -0.000106241 0.000051210 -0.000065721 10 1 0.000006763 0.000009761 0.000002199 11 6 -0.000087879 -0.000205712 -0.000037783 12 1 -0.000004600 0.000119594 0.000053802 13 1 0.000021705 0.000015300 0.000028328 14 6 0.000096635 0.000044947 -0.000038590 15 1 -0.000076388 -0.000003343 -0.000007971 16 1 0.000045212 -0.000010065 -0.000010494 ------------------------------------------------------------------- Cartesian Forces: Max 0.000205712 RMS 0.000067515 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 -1.412653 -0.009024 0.277704 2 1 0 -1.803752 -0.005132 1.279968 3 6 0 -0.997714 -1.204196 -0.259512 4 1 0 -1.297214 -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 1.278568 -1.320668 8 1 0 -1.304191 2.122622 0.195802 9 6 0 1.412810 -0.004568 -0.277665 10 1 0 1.804367 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 1.314143 14 6 0 0.952373 1.210956 0.253878 15 1 0 0.831591 1.281169 1.320635 16 1 0 1.296874 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 1.075597 0.000000 5 H 2.122156 3.054973 1.073752 1.805589 0.000000 6 C 1.404263 2.131308 2.412564 3.384844 2.705444 7 H 2.131874 3.057316 2.704853 3.760163 2.555349 8 H 2.135974 2.439736 3.371788 4.251338 3.752191 9 C 2.879531 3.573863 2.692594 3.476456 2.764015 10 H 3.574199 4.423866 3.216127 4.043100 2.910952 11 C 2.692660 3.215927 2.065660 2.479657 2.402068 12 H 3.476389 4.042880 2.479418 2.631959 2.535944 13 H 2.763491 2.910113 2.401157 2.535050 3.090768 14 C 2.661253 3.182445 3.146326 4.027001 3.429054 15 H 2.790866 2.932790 3.467025 4.172724 4.023094 16 H 3.482491 4.041910 4.045396 4.999702 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 3.183131 2.934029 4.042806 1.075856 0.000000 11 C 3.146635 3.467546 4.045779 1.374518 2.111179 12 H 4.027262 4.173168 5.000054 2.124508 2.435098 13 H 3.429199 4.023369 4.157241 2.122621 3.055199 14 C 1.975109 2.383919 2.434459 1.404293 2.131515 15 H 2.383523 3.123829 2.556337 2.132017 3.057551 16 H 2.434075 2.556455 2.630373 2.136164 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 2.556121 1.075867 0.000000 16 H 3.371929 4.251794 3.752917 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): 4.5911706 4.0324366 2.4713276 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7589208043 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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).chk" B after Tr= -0.000035 -0.000014 -0.000005 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) = -231.620528044 A.U. after 10 cycles NFock= 10 Conv=0.78D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4701003. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.90D-02 1.22D-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= 3.84D-03 2.15D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.76D-05 1.74D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.81D-07 1.17D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.31D-09 7.24D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.38D-12 4.30D-07. 30 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.82D-14 2.53D-08. InvSVY: IOpt=1 It= 1 EMax= 2.50D-16 Solved reduced A of dimension 300 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000046033 -0.003471667 0.000512860 2 1 -0.000068550 -0.000152216 -0.000023669 3 6 -0.012569456 0.001161507 -0.002317686 4 1 -0.000036486 0.000078355 -0.000009427 5 1 0.000538213 0.000101360 0.000542749 6 6 0.012529717 0.002359624 0.001574447 7 1 -0.000282668 0.000077752 0.000241541 8 1 0.000001865 -0.000179998 -0.000148309 9 6 -0.000039460 -0.003507049 -0.000419109 10 1 0.000057443 -0.000123704 0.000017127 11 6 0.012465701 0.001043252 0.002152905 12 1 0.000054964 0.000209742 0.000042876 13 1 -0.000472513 0.000175182 -0.000469928 14 6 -0.012589421 0.002366016 -0.001590344 15 1 0.000322141 0.000065533 -0.000261066 16 1 0.000042477 -0.000203689 0.000155034 ------------------------------------------------------------------- Cartesian Forces: Max 0.012589421 RMS 0.003774641 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 = 0.000006038 at pt 1 Maximum DWI gradient std dev = 0.024197395 at pt 21 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31442 NET REACTION COORDINATE UP TO THIS POINT = 0.31442 # 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 -1.412472 -0.015521 0.278244 2 1 0 -1.805685 -0.007985 1.279606 3 6 0 -1.020604 -1.201625 -0.262983 4 1 0 -1.299615 -2.129721 0.202399 5 1 0 -0.799451 -1.274404 -1.310265 6 6 0 -0.933450 1.211952 -0.250444 7 1 0 -0.843199 1.280620 -1.321463 8 1 0 -1.304667 2.121340 0.193230 9 6 0 1.412600 -0.011067 -0.278164 10 1 0 1.806052 -0.002231 -1.279422 11 6 0 1.024458 -1.198475 0.262910 12 1 0 1.306480 -2.125613 -0.202555 13 1 0 0.803376 -1.272100 1.310124 14 6 0 0.929469 1.214855 0.250440 15 1 0 0.838858 1.283230 1.321456 16 1 0 1.297846 2.125448 -0.193151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075825 0.000000 3 C 1.361370 2.102548 0.000000 4 H 2.118568 2.432744 1.075077 0.000000 5 H 2.117532 3.053482 1.072849 1.808282 0.000000 6 C 1.419741 2.142451 2.415182 3.392038 2.706130 7 H 2.136145 3.058176 2.704328 3.763096 2.555422 8 H 2.141268 2.442388 3.366143 4.251074 3.747908 9 C 2.879348 3.575474 2.708900 3.475017 2.748531 10 H 3.575667 4.426432 3.234452 4.045636 2.899658 11 C 2.708919 3.234292 2.111600 2.504435 2.409831 12 H 3.475105 4.045580 2.504541 2.637373 2.527157 13 H 2.748409 2.899330 2.409676 2.526883 3.071726 14 C 2.645617 3.167900 3.147342 4.019616 3.409013 15 H 2.800631 2.943229 3.484616 4.180142 4.018893 16 H 3.485942 4.043817 4.055799 5.000973 4.147962 6 7 8 9 10 6 C 0.000000 7 H 1.077006 0.000000 8 H 1.077792 1.792780 0.000000 9 C 2.645845 2.800992 3.486103 0.000000 10 H 3.168266 2.943808 4.044111 1.075825 0.000000 11 C 3.147554 3.484866 4.055965 1.361380 2.102541 12 H 4.019816 4.180371 5.001135 2.118557 2.432687 13 H 3.409172 4.019060 4.148101 2.117550 3.053469 14 C 1.929083 2.370139 2.411712 1.419761 2.142469 15 H 2.370027 3.132785 2.563206 2.136157 3.058176 16 H 2.411730 2.563377 2.631042 2.141283 2.442392 11 12 13 14 15 11 C 0.000000 12 H 1.075072 0.000000 13 H 1.072826 1.808258 0.000000 14 C 2.415231 3.392060 2.706248 0.000000 15 H 2.704409 3.763176 2.555602 1.077015 0.000000 16 H 3.366185 4.251081 3.748023 1.077801 1.792773 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5885393 4.0303911 2.4695245 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7433554623 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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).chk" B after Tr= 0.000035 -0.000015 0.000005 Rot= 1.000000 0.000002 0.000058 -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) = -231.623935652 A.U. after 10 cycles NFock= 10 Conv=0.74D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700961. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.68D-02 1.16D-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= 3.64D-03 2.09D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.50D-05 1.59D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.63D-07 1.10D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.24D-09 6.17D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.88D-12 3.64D-07. 31 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.61D-14 2.22D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 301 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000020583 -0.005629612 0.000692001 2 1 -0.000165143 -0.000214775 -0.000036614 3 6 -0.022629065 0.001818566 -0.003948735 4 1 -0.000352126 0.000018807 -0.000005508 5 1 0.000828580 0.000254055 0.000684504 6 6 0.022823495 0.003852520 0.003373479 7 1 -0.000523969 0.000135411 0.000207567 8 1 0.000086376 -0.000251675 -0.000247351 9 6 -0.000022009 -0.005619954 -0.000700090 10 1 0.000160451 -0.000212866 0.000034997 11 6 0.022616928 0.001907926 0.003935263 12 1 0.000354728 0.000015489 0.000004973 13 1 -0.000828321 0.000252817 -0.000668253 14 6 -0.022813570 0.003793520 -0.003363326 15 1 0.000527891 0.000137446 -0.000212053 16 1 -0.000084829 -0.000257676 0.000249145 ------------------------------------------------------------------- Cartesian Forces: Max 0.022823495 RMS 0.006805219 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 = 0.000016991 at pt 18 Maximum DWI gradient std dev = 0.017394213 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31434 NET REACTION COORDINATE UP TO THIS POINT = 0.62877 # 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 -1.412384 -0.021118 0.278929 2 1 0 -1.808177 -0.010170 1.279190 3 6 0 -1.043558 -1.199735 -0.266678 4 1 0 -1.305462 -2.130566 0.202289 5 1 0 -0.789147 -1.271803 -1.305670 6 6 0 -0.910362 1.215671 -0.246774 7 1 0 -0.848470 1.282292 -1.321188 8 1 0 -1.303545 2.119808 0.190905 9 6 0 1.412515 -0.016656 -0.278857 10 1 0 1.808498 -0.004395 -1.279027 11 6 0 1.047401 -1.196504 0.266605 12 1 0 1.312338 -2.126442 -0.202435 13 1 0 0.793093 -1.269514 1.305555 14 6 0 0.906386 1.218508 0.246776 15 1 0 0.844162 1.284925 1.321184 16 1 0 1.296743 2.123905 -0.190828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075776 0.000000 3 C 1.350132 2.095093 0.000000 4 H 2.113546 2.430744 1.074695 0.000000 5 H 2.112722 3.051499 1.072113 1.810524 0.000000 6 C 1.434586 2.153444 2.419158 3.399274 2.706193 7 H 2.139451 3.058342 2.703796 3.765292 2.554831 8 H 2.145498 2.444550 3.361004 4.250390 3.742642 9 C 2.879444 3.577765 2.726191 3.476710 2.734420 10 H 3.577931 4.429994 3.253908 4.051130 2.890465 11 C 2.726211 3.253774 2.157895 2.532306 2.418807 12 H 3.476810 4.051103 2.532422 2.648905 2.522652 13 H 2.734334 2.890199 2.418693 2.522408 3.053193 14 C 2.629525 3.153470 3.148621 4.013795 3.389184 15 H 2.807854 2.951937 3.501190 4.187886 4.013094 16 H 3.487286 4.044225 4.065630 5.002653 4.138193 6 7 8 9 10 6 C 0.000000 7 H 1.078255 0.000000 8 H 1.078712 1.787442 0.000000 9 C 2.629718 2.808162 3.487426 0.000000 10 H 3.153776 2.952426 4.044472 1.075776 0.000000 11 C 3.148807 3.501406 4.065785 1.350140 2.095083 12 H 4.013985 4.188098 5.002819 2.113545 2.430701 13 H 3.389340 4.013256 4.138338 2.112746 3.051498 14 C 1.882597 2.354166 2.387312 1.434603 2.153456 15 H 2.354069 3.138015 2.566555 2.139456 3.058331 16 H 2.387327 2.566703 2.628162 2.145497 2.444531 11 12 13 14 15 11 C 0.000000 12 H 1.074697 0.000000 13 H 1.072110 1.810518 0.000000 14 C 2.419207 3.399305 2.706307 0.000000 15 H 2.703874 3.765373 2.554997 1.078256 0.000000 16 H 3.361032 4.250392 3.742742 1.078713 1.787428 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5851574 4.0263950 2.4666481 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7208938052 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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).chk" B after Tr= 0.000001 -0.000011 0.000000 Rot= 1.000000 0.000000 0.000070 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724465. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.628920443 A.U. after 11 cycles NFock= 11 Conv=0.35D-08 -V/T= 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700885. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.41D-02 1.06D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.38D-03 2.00D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.14D-05 1.39D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.41D-07 1.02D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.18D-09 5.22D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.47D-12 3.34D-07. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.48D-14 2.06D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 298 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000117044 -0.006016280 0.001166284 2 1 -0.000315022 -0.000205350 -0.000060125 3 6 -0.029211974 0.001527117 -0.005329294 4 1 -0.000878397 -0.000034155 -0.000124294 5 1 0.000922243 0.000291650 0.000776969 6 6 0.029330695 0.004543251 0.004774434 7 1 -0.000354109 0.000151353 0.000301509 8 1 0.000285363 -0.000272363 -0.000260327 9 6 -0.000114868 -0.006009781 -0.001175480 10 1 0.000311345 -0.000203262 0.000058255 11 6 0.029202148 0.001629251 0.005331049 12 1 0.000879555 -0.000030677 0.000125253 13 1 -0.000921653 0.000290649 -0.000776097 14 6 -0.029326853 0.004458529 -0.004767465 15 1 0.000357192 0.000153176 -0.000300842 16 1 -0.000282709 -0.000273109 0.000260172 ------------------------------------------------------------------- Cartesian Forces: Max 0.029330695 RMS 0.008726468 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 = 0.000017529 at pt 28 Maximum DWI gradient std dev = 0.010913125 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31434 NET REACTION COORDINATE UP TO THIS POINT = 0.94310 # 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 -1.412219 -0.025604 0.279870 2 1 0 -1.811639 -0.011585 1.278598 3 6 0 -1.066696 -1.198614 -0.270724 4 1 0 -1.315840 -2.131400 0.200693 5 1 0 -0.780649 -1.269498 -1.300941 6 6 0 -0.887287 1.219039 -0.242787 7 1 0 -0.850504 1.283626 -1.319642 8 1 0 -1.300309 2.118255 0.189021 9 6 0 1.412352 -0.021138 -0.279804 10 1 0 1.811928 -0.005791 -1.278450 11 6 0 1.070532 -1.195303 0.270653 12 1 0 1.322726 -2.127237 -0.200831 13 1 0 0.784599 -1.267220 1.300828 14 6 0 0.883313 1.221808 0.242794 15 1 0 0.846221 1.286271 1.319647 16 1 0 1.293525 2.122344 -0.188945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075728 0.000000 3 C 1.341078 2.089108 0.000000 4 H 2.109486 2.429260 1.074428 0.000000 5 H 2.108344 3.049476 1.071539 1.812239 0.000000 6 C 1.448400 2.164134 2.424462 3.406724 2.706266 7 H 2.141973 3.058137 2.703421 3.767009 2.554148 8 H 2.148700 2.446397 3.356719 4.249699 3.737232 9 C 2.879489 3.580897 2.744488 3.482401 2.722200 10 H 3.581045 4.434948 3.274877 4.060667 2.884253 11 C 2.744510 3.274759 2.204733 2.564361 2.429462 12 H 3.482507 4.060657 2.564481 2.668946 2.523914 13 H 2.722127 2.884018 2.429357 2.523678 3.036315 14 C 2.612830 3.139572 3.150346 4.010243 3.370236 15 H 2.811175 2.958096 3.516132 4.196074 4.005763 16 H 3.486333 4.043436 4.075057 5.005491 4.128355 6 7 8 9 10 6 C 0.000000 7 H 1.079417 0.000000 8 H 1.079646 1.781851 0.000000 9 C 2.612997 2.811440 3.486450 0.000000 10 H 3.139836 2.958520 4.043645 1.075728 0.000000 11 C 3.150512 3.516321 4.075196 1.341084 2.089098 12 H 4.010421 4.196267 5.005647 2.109483 2.429221 13 H 3.370376 4.005901 4.128487 2.108363 3.049473 14 C 1.835980 2.334770 2.361084 1.448416 2.164142 15 H 2.334689 3.137631 2.564782 2.141978 3.058124 16 H 2.361101 2.564914 2.621231 2.148695 2.446369 11 12 13 14 15 11 C 0.000000 12 H 1.074430 0.000000 13 H 1.071537 1.812234 0.000000 14 C 2.424511 3.406757 2.706371 0.000000 15 H 2.703500 3.767087 2.554304 1.079418 0.000000 16 H 3.356745 4.249698 3.737322 1.079646 1.781839 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5809285 4.0202461 2.4626370 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6879038631 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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).chk" B after Tr= 0.000001 -0.000006 0.000000 Rot= 1.000000 0.000000 0.000097 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724492. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.634784361 A.U. after 11 cycles NFock= 11 Conv=0.30D-08 -V/T= 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700917. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.14D-02 9.61D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.12D-03 1.91D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.75D-05 1.17D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.17D-07 9.29D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.12D-09 5.59D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.20D-12 3.20D-07. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.40D-14 2.23D-08. InvSVY: IOpt=1 It= 1 EMax= 3.47D-16 Solved reduced A of dimension 297 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000287220 -0.005152052 0.001592283 2 1 -0.000462330 -0.000115256 -0.000087981 3 6 -0.032426920 0.000796219 -0.006264624 4 1 -0.001559431 -0.000070303 -0.000308489 5 1 0.000775538 0.000258697 0.000796438 6 6 0.032016350 0.004403346 0.005695901 7 1 -0.000003351 0.000127407 0.000400534 8 1 0.000569211 -0.000261944 -0.000218104 9 6 -0.000285564 -0.005147141 -0.001601210 10 1 0.000459015 -0.000112948 0.000086336 11 6 0.032420689 0.000907344 0.006267125 12 1 0.001560336 -0.000064827 0.000309267 13 1 -0.000775611 0.000257713 -0.000796043 14 6 -0.032013918 0.004309255 -0.005689458 15 1 0.000006116 0.000127903 -0.000399911 16 1 -0.000567353 -0.000263415 0.000217937 ------------------------------------------------------------------- Cartesian Forces: Max 0.032426920 RMS 0.009577496 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 = 0.000014795 at pt 33 Maximum DWI gradient std dev = 0.007904812 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31432 NET REACTION COORDINATE UP TO THIS POINT = 1.25742 # 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 -1.411934 -0.028964 0.281032 2 1 0 -1.816077 -0.011983 1.277776 3 6 0 -1.090078 -1.198149 -0.275106 4 1 0 -1.331688 -2.132171 0.197416 5 1 0 -0.774539 -1.267769 -1.296306 6 6 0 -0.864558 1.221919 -0.238547 7 1 0 -0.849239 1.284558 -1.317069 8 1 0 -1.294723 2.116817 0.187661 9 6 0 1.412068 -0.024495 -0.280973 10 1 0 1.816339 -0.006168 -1.277641 11 6 0 1.093910 -1.194759 0.275037 12 1 0 1.338581 -2.127953 -0.197548 13 1 0 0.778488 -1.265500 1.296195 14 6 0 0.860586 1.224622 0.238558 15 1 0 0.844978 1.287203 1.317081 16 1 0 1.287949 2.120891 -0.187587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075694 0.000000 3 C 1.334120 2.084588 0.000000 4 H 2.106397 2.428375 1.074266 0.000000 5 H 2.104497 3.047573 1.071104 1.813508 0.000000 6 C 1.460922 2.174198 2.430829 3.414410 2.706568 7 H 2.143803 3.057616 2.703244 3.768350 2.553505 8 H 2.151007 2.447846 3.353361 4.249159 3.732047 9 C 2.879385 3.584797 2.763736 3.492757 2.712542 10 H 3.584931 4.441242 3.297447 4.075016 2.881776 11 C 2.763760 3.297342 2.252215 2.601594 2.442448 12 H 3.492868 4.075019 2.601718 2.699325 2.532284 13 H 2.712477 2.881564 2.442348 2.532050 3.022079 14 C 2.595694 3.126289 3.152579 4.009465 3.352828 15 H 2.810577 2.961527 3.529373 4.205192 3.997563 16 H 3.482937 4.041215 4.083956 5.009916 4.118996 6 7 8 9 10 6 C 0.000000 7 H 1.080448 0.000000 8 H 1.080526 1.776323 0.000000 9 C 2.595838 2.810806 3.483038 0.000000 10 H 3.126519 2.961897 4.041396 1.075695 0.000000 11 C 3.152729 3.529539 4.084083 1.334125 2.084577 12 H 4.009632 4.205368 5.010065 2.106394 2.428338 13 H 3.352952 3.997680 4.119116 2.104513 3.047570 14 C 1.789904 2.312373 2.333229 1.460937 2.174205 15 H 2.312304 3.131952 2.557766 2.143809 3.057602 16 H 2.333245 2.557881 2.609794 2.151001 2.447813 11 12 13 14 15 11 C 0.000000 12 H 1.074268 0.000000 13 H 1.071102 1.813504 0.000000 14 C 2.430879 3.414444 2.706666 0.000000 15 H 2.703323 3.768425 2.553654 1.080449 0.000000 16 H 3.353387 4.249157 3.732131 1.080527 1.776312 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5763217 4.0112310 2.4574204 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6421894469 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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).chk" B after Tr= 0.000000 0.000003 0.000000 Rot= 1.000000 0.000000 0.000125 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) = -231.640937845 A.U. after 11 cycles NFock= 11 Conv=0.24D-08 -V/T= 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700917. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.90D-02 8.66D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.88D-03 1.83D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.36D-05 9.56D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.95D-07 8.35D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.05D-09 6.57D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.92D-12 2.99D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.31D-14 2.39D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 296 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000486746 -0.003734979 0.001854133 2 1 -0.000580603 0.000022045 -0.000120101 3 6 -0.033111398 0.000097741 -0.006697468 4 1 -0.002269800 -0.000076134 -0.000508633 5 1 0.000473672 0.000167070 0.000742336 6 6 0.031439717 0.003654431 0.006025156 7 1 0.000370177 0.000078917 0.000467309 8 1 0.000839755 -0.000223745 -0.000149771 9 6 -0.000487548 -0.003731616 -0.001862409 10 1 0.000577399 0.000024567 0.000118670 11 6 0.033107964 0.000210163 0.006699920 12 1 0.002270453 -0.000068441 0.000509339 13 1 -0.000473694 0.000166770 -0.000742095 14 6 -0.031436911 0.003561128 -0.006019194 15 1 -0.000367580 0.000078101 -0.000466765 16 1 -0.000838350 -0.000226017 0.000149573 ------------------------------------------------------------------- Cartesian Forces: Max 0.033111398 RMS 0.009583273 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= -0.0033543197 Current lowest Hessian eigenvalue = 0.0004183495 Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000011661 at pt 45 Maximum DWI gradient std dev = 0.006466329 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 1.57172 # 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 -1.411520 -0.031281 0.282356 2 1 0 -1.821477 -0.011166 1.276652 3 6 0 -1.113854 -1.198148 -0.279775 4 1 0 -1.353768 -2.132716 0.192368 5 1 0 -0.771274 -1.266894 -1.291962 6 6 0 -0.842655 1.224194 -0.234201 7 1 0 -0.845033 1.285013 -1.313798 8 1 0 -1.286970 2.115579 0.186801 9 6 0 1.411653 -0.026810 -0.282302 10 1 0 1.821711 -0.005329 -1.276528 11 6 0 1.117684 -1.194678 0.279708 12 1 0 1.360665 -2.128424 -0.192494 13 1 0 0.775225 -1.264626 1.291852 14 6 0 0.838686 1.226831 0.234216 15 1 0 0.840794 1.287647 1.313815 16 1 0 1.280206 2.119631 -0.186729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075683 0.000000 3 C 1.328976 2.081375 0.000000 4 H 2.104154 2.428044 1.074194 0.000000 5 H 2.101221 3.045908 1.070799 1.814437 0.000000 6 C 1.471955 2.183319 2.437902 3.422285 2.707300 7 H 2.145051 3.056788 2.703250 3.769379 2.553066 8 H 2.152591 2.448779 3.350888 4.248824 3.727440 9 C 2.879091 3.589388 2.783923 3.508234 2.705992 10 H 3.589509 4.448773 3.321728 4.094765 2.883636 11 C 2.783949 3.321635 2.300607 2.644923 2.458357 12 H 3.508347 4.094777 2.645047 2.741584 2.548770 13 H 2.705933 2.883444 2.458261 2.548540 3.011271 14 C 2.578485 3.113804 3.155490 4.011877 3.337641 15 H 2.806492 2.962428 3.541095 4.215759 3.989300 16 H 3.477334 4.037600 4.092413 5.016372 4.110798 6 7 8 9 10 6 C 0.000000 7 H 1.081312 0.000000 8 H 1.081308 1.771143 0.000000 9 C 2.578610 2.806688 3.477421 0.000000 10 H 3.114004 2.962752 4.037757 1.075683 0.000000 11 C 3.155625 3.541241 4.092529 1.328980 2.081364 12 H 4.012032 4.215920 5.016513 2.104150 2.428009 13 H 3.337753 3.989399 4.110908 2.101235 3.045905 14 C 1.745373 2.287934 2.304460 1.471970 2.183324 15 H 2.287877 3.121918 2.546176 2.145056 3.056774 16 H 2.304474 2.546274 2.594211 2.152585 2.448744 11 12 13 14 15 11 C 0.000000 12 H 1.074196 0.000000 13 H 1.070797 1.814433 0.000000 14 C 2.437952 3.422320 2.707393 0.000000 15 H 2.703328 3.769453 2.553209 1.081313 0.000000 16 H 3.350913 4.248821 3.727519 1.081308 1.771133 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5719883 3.9981743 2.4508087 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.5790412912 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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).chk" B after Tr= 0.000000 0.000016 0.000000 Rot= 1.000000 0.000000 0.000152 0.000000 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724477. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.646949507 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 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700904. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.69D-02 7.81D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.67D-03 1.75D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.01D-05 7.92D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.75D-07 7.47D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.71D-10 6.92D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.54D-12 3.01D-07. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.14D-14 2.20D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 297 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000621545 -0.002307424 0.001911872 2 1 -0.000657295 0.000170303 -0.000154297 3 6 -0.032137892 -0.000308656 -0.006664370 4 1 -0.002894393 -0.000038492 -0.000682269 5 1 0.000109512 0.000041227 0.000641314 6 6 0.028325528 0.002581766 0.005729982 7 1 0.000642689 0.000017491 0.000473727 8 1 0.001005907 -0.000173537 -0.000087637 9 6 -0.000624899 -0.002305295 -0.001919360 10 1 0.000654096 0.000172933 0.000153051 11 6 0.032136109 -0.000199989 0.006666536 12 1 0.002894671 -0.000028837 0.000682908 13 1 -0.000109228 0.000041888 -0.000641098 14 6 -0.028321265 0.002497262 -0.005724509 15 1 -0.000640236 0.000015720 -0.000473278 16 1 -0.001004850 -0.000176359 0.000087426 ------------------------------------------------------------------- Cartesian Forces: Max 0.032137892 RMS 0.008989729 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 6 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000008740 at pt 33 Maximum DWI gradient std dev = 0.005524265 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31427 NET REACTION COORDINATE UP TO THIS POINT = 1.88599 # 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 -1.411035 -0.032695 0.283770 2 1 0 -1.827822 -0.009007 1.275154 3 6 0 -1.138282 -1.198385 -0.284674 4 1 0 -1.382675 -2.132749 0.185562 5 1 0 -0.771219 -1.267113 -1.288041 6 6 0 -0.822228 1.225766 -0.229984 7 1 0 -0.838641 1.284886 -1.310242 8 1 0 -1.277683 2.114551 0.186280 9 6 0 1.411165 -0.028223 -0.283722 10 1 0 1.828027 -0.003145 -1.275040 11 6 0 1.142110 -1.194832 0.284609 12 1 0 1.389573 -2.128362 -0.185683 13 1 0 0.775174 -1.264836 1.287933 14 6 0 0.818263 1.228342 0.230003 15 1 0 0.834424 1.287501 1.310263 16 1 0 1.270926 2.118577 -0.186209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075692 0.000000 3 C 1.325276 2.079218 0.000000 4 H 2.102541 2.428095 1.074191 0.000000 5 H 2.098510 3.044538 1.070610 1.815135 0.000000 6 C 1.481338 2.191192 2.445279 3.430220 2.708604 7 H 2.145816 3.055635 2.703369 3.770097 2.552985 8 H 2.153591 2.449040 3.349145 4.248598 3.723678 9 C 2.878694 3.594649 2.805167 3.529136 2.703018 10 H 3.594758 4.457438 3.347896 4.120337 2.890305 11 C 2.805194 3.347814 2.350379 2.695188 2.477757 12 H 3.529250 4.120356 2.695311 2.796998 2.574095 13 H 2.702966 2.890131 2.477664 2.573870 3.004493 14 C 2.561811 3.102441 3.159425 4.017840 3.325388 15 H 2.799767 2.961371 3.551763 4.228308 3.981875 16 H 3.470124 4.032918 4.100757 5.025294 4.104544 6 7 8 9 10 6 C 0.000000 7 H 1.081999 0.000000 8 H 1.081967 1.766544 0.000000 9 C 2.561918 2.799933 3.470199 0.000000 10 H 3.102615 2.961651 4.033054 1.075693 0.000000 11 C 3.159545 3.551890 4.100863 1.325280 2.079207 12 H 4.017985 4.228454 5.025427 2.102537 2.428062 13 H 3.325487 3.981958 4.104646 2.098522 3.044535 14 C 1.703762 2.262937 2.276020 1.481352 2.191196 15 H 2.262890 3.109051 2.531471 2.145821 3.055619 16 H 2.276032 2.531553 2.575688 2.153584 2.449003 11 12 13 14 15 11 C 0.000000 12 H 1.074193 0.000000 13 H 1.070608 1.815132 0.000000 14 C 2.445329 3.430255 2.708692 0.000000 15 H 2.703445 3.770168 2.553123 1.082000 0.000000 16 H 3.349170 4.248595 3.723754 1.081967 1.766536 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5686431 3.9793337 2.4424206 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.4870675455 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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).chk" B after Tr= 0.000000 0.000032 0.000000 Rot= 1.000000 0.000000 0.000175 0.000000 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724477. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.652529439 A.U. after 11 cycles NFock= 11 Conv=0.16D-08 -V/T= 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700904. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.52D-02 7.10D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.50D-03 1.68D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.70D-05 7.00D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.57D-07 6.69D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.95D-10 6.66D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.16D-12 3.10D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.94D-14 1.87D-08. InvSVY: IOpt=1 It= 1 EMax= 4.02D-16 Solved reduced A of dimension 296 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000575635 -0.001148088 0.001784689 2 1 -0.000690303 0.000299688 -0.000185025 3 6 -0.030180409 -0.000384905 -0.006257766 4 1 -0.003348345 0.000047085 -0.000801977 5 1 -0.000247304 -0.000091642 0.000519887 6 6 0.023427468 0.001433939 0.004868610 7 1 0.000754709 -0.000049552 0.000417943 8 1 0.001017337 -0.000128349 -0.000054083 9 6 -0.000580718 -0.001146527 -0.001791313 10 1 0.000687115 0.000302294 0.000183936 11 6 0.030179115 -0.000283025 0.006259585 12 1 0.003348110 0.000058161 0.000802543 13 1 0.000247975 -0.000089984 -0.000519657 14 6 -0.023421442 0.001363912 -0.004863683 15 1 -0.000752409 -0.000051748 -0.000417578 16 1 -0.001016534 -0.000131257 0.000053889 ------------------------------------------------------------------- Cartesian Forces: Max 0.030180409 RMS 0.008020516 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 = 0.000006389 at pt 33 Maximum DWI gradient std dev = 0.005031383 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31422 NET REACTION COORDINATE UP TO THIS POINT = 2.20021 # 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 -1.410651 -0.033361 0.285195 2 1 0 -1.835093 -0.005459 1.273240 3 6 0 -1.163670 -1.198639 -0.289738 4 1 0 -1.418753 -2.131882 0.177135 5 1 0 -0.774717 -1.268612 -1.284642 6 6 0 -0.804110 1.226567 -0.226213 7 1 0 -0.831109 1.284024 -1.306865 8 1 0 -1.267897 2.113662 0.185806 9 6 0 1.410776 -0.028887 -0.285152 10 1 0 1.835265 0.000430 -1.273137 11 6 0 1.167497 -1.195000 0.289674 12 1 0 1.425647 -2.127375 -0.177250 13 1 0 0.778681 -1.266316 1.284535 14 6 0 0.800150 1.229089 0.226236 15 1 0 0.826914 1.286617 1.306891 16 1 0 1.261146 2.117660 -0.185736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075715 0.000000 3 C 1.322656 2.077832 0.000000 4 H 2.101317 2.428263 1.074235 0.000000 5 H 2.096341 3.043471 1.070521 1.815712 0.000000 6 C 1.488909 2.197538 2.452538 3.437973 2.710545 7 H 2.146165 3.054127 2.703471 3.770410 2.553355 8 H 2.154058 2.448448 3.347887 4.248232 3.720917 9 C 2.878501 3.600667 2.827740 3.555634 2.704123 10 H 3.600765 4.467168 3.376159 4.151948 2.902172 11 C 2.827768 3.376086 2.402097 2.753017 2.501217 12 H 3.555747 4.151972 2.753137 2.866395 2.608715 13 H 2.704077 2.902017 2.501128 2.608497 3.002286 14 C 2.546547 3.092706 3.164915 4.027663 3.316847 15 H 2.791578 2.959201 3.562042 4.243290 3.976237 16 H 3.462249 4.027771 4.109548 5.037077 4.101118 6 7 8 9 10 6 C 0.000000 7 H 1.082515 0.000000 8 H 1.082495 1.762711 0.000000 9 C 2.546638 2.791716 3.462313 0.000000 10 H 3.092856 2.959442 4.027887 1.075715 0.000000 11 C 3.165022 3.562151 4.109645 1.322660 2.077822 12 H 4.027796 4.243420 5.037200 2.101313 2.428232 13 H 3.316934 3.976305 4.101212 2.096352 3.043468 14 C 1.666844 2.239291 2.249650 1.488922 2.197541 15 H 2.239253 3.095281 2.515764 2.146170 3.054110 16 H 2.249659 2.515831 2.556192 2.154051 2.448410 11 12 13 14 15 11 C 0.000000 12 H 1.074236 0.000000 13 H 1.070519 1.815710 0.000000 14 C 2.452586 3.438008 2.710628 0.000000 15 H 2.703544 3.770477 2.553486 1.082515 0.000000 16 H 3.347910 4.248229 3.720989 1.082495 1.762704 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5669734 3.9524727 2.4316700 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.3455058874 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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).chk" B after Tr= 0.000000 0.000050 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=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) = -231.657511481 A.U. after 11 cycles NFock= 11 Conv=0.17D-08 -V/T= 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700946. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.39D-02 6.50D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.36D-03 1.61D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.45D-05 6.94D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.42D-07 5.91D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.24D-10 6.04D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.82D-12 3.00D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.74D-14 1.55D-08. InvSVY: IOpt=1 It= 1 EMax= 5.27D-16 Solved reduced A of dimension 295 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000252323 -0.000344762 0.001521743 2 1 -0.000684243 0.000390504 -0.000204862 3 6 -0.027696502 -0.000224593 -0.005587824 4 1 -0.003578888 0.000172276 -0.000855439 5 1 -0.000554802 -0.000207419 0.000396686 6 6 0.017604250 0.000400875 0.003614027 7 1 0.000710972 -0.000116565 0.000316202 8 1 0.000877711 -0.000097816 -0.000057051 9 6 -0.000258053 -0.000342797 -0.001527456 10 1 0.000681146 0.000392969 0.000203906 11 6 0.027694886 -0.000131147 0.005589301 12 1 0.003578037 0.000184045 0.000855916 13 1 0.000555823 -0.000204879 -0.000396430 14 6 -0.017596738 0.000348333 -0.003609718 15 1 -0.000708844 -0.000118688 -0.000315908 16 1 -0.000877078 -0.000100336 0.000056905 ------------------------------------------------------------------- Cartesian Forces: Max 0.027696502 RMS 0.006891808 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 = 0.000004354 at pt 33 Maximum DWI gradient std dev = 0.004930120 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31412 NET REACTION COORDINATE UP TO THIS POINT = 2.51433 # 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 -1.410689 -0.033434 0.286541 2 1 0 -1.843222 -0.000599 1.270948 3 6 0 -1.190204 -1.198725 -0.294863 4 1 0 -1.461697 -2.129696 0.167420 5 1 0 -0.782085 -1.271466 -1.281854 6 6 0 -0.789207 1.226566 -0.223238 7 1 0 -0.823610 1.282248 -1.304136 8 1 0 -1.258899 2.112798 0.184987 9 6 0 1.410809 -0.028957 -0.286504 10 1 0 1.843358 0.005319 -1.270855 11 6 0 1.194029 -1.194997 0.294801 12 1 0 1.468578 -2.125048 -0.167530 13 1 0 0.786062 -1.269138 1.281749 14 6 0 0.785255 1.229043 0.223265 15 1 0 0.819440 1.284818 1.304166 16 1 0 1.252154 2.116769 -0.184919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075742 0.000000 3 C 1.320814 2.076946 0.000000 4 H 2.100263 2.428248 1.074300 0.000000 5 H 2.094691 3.042682 1.070515 1.816267 0.000000 6 C 1.494561 2.202152 2.459261 3.445192 2.713094 7 H 2.146144 3.052272 2.703378 3.770145 2.554149 8 H 2.153987 2.446874 3.346813 4.247374 3.719168 9 C 2.879106 3.607655 2.851964 3.587539 2.709858 10 H 3.607742 4.477909 3.406579 4.189309 2.919460 11 C 2.851992 3.406515 2.456072 2.818292 2.529173 12 H 3.587647 4.189334 2.818406 2.949360 2.652509 13 H 2.709819 2.919322 2.529089 2.652303 3.005187 14 C 2.533776 3.085215 3.172532 4.041415 3.312776 15 H 2.783312 2.956885 3.572612 4.260831 3.973282 16 H 3.454907 4.022953 4.119430 5.051890 4.101406 6 7 8 9 10 6 C 0.000000 7 H 1.082878 0.000000 8 H 1.082897 1.759766 0.000000 9 C 2.533852 2.783426 3.454961 0.000000 10 H 3.085343 2.957088 4.023051 1.075742 0.000000 11 C 3.172626 3.572703 4.119517 1.320817 2.076936 12 H 4.041536 4.260946 5.052003 2.100259 2.428219 13 H 3.312853 3.973338 4.101492 2.094701 3.042680 14 C 1.636551 2.219061 2.227342 1.494572 2.202153 15 H 2.219031 3.082670 2.501520 2.146148 3.052255 16 H 2.227349 2.501573 2.538155 2.153980 2.446835 11 12 13 14 15 11 C 0.000000 12 H 1.074301 0.000000 13 H 1.070514 1.816265 0.000000 14 C 2.459306 3.445226 2.713171 0.000000 15 H 2.703446 3.770207 2.554273 1.082879 0.000000 16 H 3.346835 4.247370 3.719236 1.082897 1.759760 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5675453 3.9154645 2.4179252 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.1274118767 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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).chk" B after Tr= 0.000000 0.000066 0.000000 Rot= 1.000000 0.000000 0.000200 0.000000 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724453. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.661848818 A.U. after 11 cycles NFock= 11 Conv=0.19D-08 -V/T= 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700882. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.29D-02 6.01D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.24D-03 1.55D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.24D-05 7.22D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.30D-07 5.26D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.60D-10 5.39D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.50D-12 2.85D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.56D-14 1.31D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000371132 0.000123570 0.001183892 2 1 -0.000648695 0.000434328 -0.000207593 3 6 -0.024996103 0.000034098 -0.004766057 4 1 -0.003568507 0.000313827 -0.000842868 5 1 -0.000790894 -0.000287898 0.000282751 6 6 0.011897995 -0.000391954 0.002252249 7 1 0.000567104 -0.000176935 0.000197264 8 1 0.000644770 -0.000082038 -0.000090085 9 6 0.000365689 0.000126991 -0.001188685 10 1 0.000645799 0.000436569 0.000206752 11 6 0.024993828 0.000118412 0.004767231 12 1 0.003567027 0.000325492 0.000843243 13 1 0.000792155 -0.000284672 -0.000282468 14 6 -0.011889630 -0.000427255 -0.002248614 15 1 -0.000565164 -0.000178668 -0.000197024 16 1 -0.000644241 -0.000083868 0.000090011 ------------------------------------------------------------------- Cartesian Forces: Max 0.024996103 RMS 0.005814973 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 = 0.000002437 at pt 33 Maximum DWI gradient std dev = 0.005027914 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31401 NET REACTION COORDINATE UP TO THIS POINT = 2.82833 # 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 -1.411586 -0.033071 0.287711 2 1 0 -1.852042 0.005315 1.268424 3 6 0 -1.217747 -1.198524 -0.299881 4 1 0 -1.510007 -2.125918 0.157027 5 1 0 -0.793427 -1.275541 -1.279758 6 6 0 -0.778074 1.225805 -0.221306 7 1 0 -0.817110 1.279433 -1.302393 8 1 0 -1.251783 2.111858 0.183432 9 6 0 1.411699 -0.028590 -0.287679 10 1 0 1.852140 0.011262 -1.268341 11 6 0 1.221569 -1.194702 0.299820 12 1 0 1.516869 -2.121112 -0.157132 13 1 0 0.797423 -1.273168 1.279656 14 6 0 0.774132 1.228249 0.221337 15 1 0 0.812965 1.281983 1.302426 16 1 0 1.245045 2.115809 -0.183364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075767 0.000000 3 C 1.319514 2.076328 0.000000 4 H 2.099231 2.427827 1.074356 0.000000 5 H 2.093516 3.042119 1.070578 1.816859 0.000000 6 C 1.498401 2.205062 2.465127 3.451508 2.716116 7 H 2.145810 3.050174 2.702926 3.769141 2.555184 8 H 2.153400 2.444390 3.345650 4.245718 3.718264 9 C 2.881325 3.615884 2.877999 3.623937 2.720605 10 H 3.615960 4.489563 3.438852 4.231223 2.941942 11 C 2.878026 3.438796 2.511955 2.889474 2.561603 12 H 3.624038 4.231249 2.889580 3.043140 2.704210 13 H 2.720572 2.941820 2.561526 2.704018 3.013537 14 C 2.524420 3.080382 3.182526 4.058554 3.313532 15 H 2.776264 2.955217 3.583866 4.280413 3.973551 16 H 3.449244 4.019182 4.130826 5.069361 4.105936 6 7 8 9 10 6 C 0.000000 7 H 1.083120 0.000000 8 H 1.083191 1.757711 0.000000 9 C 2.524483 2.776357 3.449290 0.000000 10 H 3.080490 2.955387 4.019264 1.075767 0.000000 11 C 3.182609 3.583942 4.130903 1.319517 2.076319 12 H 4.058662 4.280512 5.069463 2.099227 2.427800 13 H 3.313599 3.973595 4.106014 2.093525 3.042117 14 C 1.614088 2.203729 2.210551 1.498410 2.205062 15 H 2.203706 3.072822 2.490789 2.145814 3.050157 16 H 2.210556 2.490830 2.523630 2.153393 2.444352 11 12 13 14 15 11 C 0.000000 12 H 1.074357 0.000000 13 H 1.070576 1.816858 0.000000 14 C 2.465168 3.451539 2.716186 0.000000 15 H 2.702989 3.769197 2.555299 1.083121 0.000000 16 H 3.345670 4.245713 3.718327 1.083192 1.757706 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5706629 3.8675839 2.4008962 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.8131361025 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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).chk" B after Tr= 0.000000 0.000080 0.000000 Rot= 1.000000 0.000000 0.000194 0.000000 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724453. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.665595827 A.U. after 11 cycles NFock= 11 Conv=0.18D-08 -V/T= 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700882. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.21D-02 5.62D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.16D-03 1.50D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.08D-05 7.49D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.20D-07 4.75D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.03D-10 4.83D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.20D-12 2.70D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.40D-14 1.19D-08. InvSVY: IOpt=1 It= 1 EMax= 2.50D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001191611 0.000343735 0.000835044 2 1 -0.000596826 0.000435860 -0.000192125 3 6 -0.022304809 0.000275266 -0.003905223 4 1 -0.003348447 0.000435609 -0.000774694 5 1 -0.000946664 -0.000324583 0.000185366 6 6 0.007304057 -0.000904692 0.001089438 7 1 0.000402226 -0.000223389 0.000092676 8 1 0.000407696 -0.000074571 -0.000136472 9 6 0.001187001 0.000349346 -0.000838971 10 1 0.000594222 0.000437847 0.000191390 11 6 0.022301927 0.000350464 0.003906156 12 1 0.003346458 0.000446469 0.000774960 13 1 0.000948019 -0.000320908 -0.000185066 14 6 -0.007295531 -0.000926104 -0.001086480 15 1 -0.000400482 -0.000224663 -0.000092477 16 1 -0.000407236 -0.000075685 0.000136478 ------------------------------------------------------------------- Cartesian Forces: Max 0.022304809 RMS 0.004934430 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 = 0.000000855 at pt 33 Maximum DWI gradient std dev = 0.005251821 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31399 NET REACTION COORDINATE UP TO THIS POINT = 3.14233 # 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 -1.413727 -0.032419 0.288630 2 1 0 -1.861323 0.011915 1.265879 3 6 0 -1.245895 -1.197998 -0.304601 4 1 0 -1.561209 -2.120592 0.146712 5 1 0 -0.808453 -1.280476 -1.278373 6 6 0 -0.770434 1.224399 -0.220420 7 1 0 -0.811942 1.275588 -1.301695 8 1 0 -1.246860 2.110821 0.180897 9 6 0 1.413835 -0.027928 -0.288603 10 1 0 1.861382 0.017894 -1.265806 11 6 0 1.249713 -1.194082 0.304541 12 1 0 1.568044 -2.115619 -0.146813 13 1 0 0.812469 -1.278045 1.278275 14 6 0 0.766503 1.226821 0.220454 15 1 0 0.807825 1.278121 1.301732 16 1 0 1.240128 2.114759 -0.180828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075790 0.000000 3 C 1.318585 2.075825 0.000000 4 H 2.098179 2.426971 1.074376 0.000000 5 H 2.092726 3.041715 1.070696 1.817499 0.000000 6 C 1.500850 2.206636 2.470052 3.456743 2.719396 7 H 2.145265 3.048033 2.702062 3.767402 2.556173 8 H 2.152424 2.441343 3.344248 4.243211 3.717871 9 C 2.885884 3.625557 2.905767 3.663281 2.736254 10 H 3.625623 4.502000 3.472388 4.275799 2.968829 11 C 2.905792 3.472340 2.568877 2.963884 2.597909 12 H 3.663372 4.275823 2.963980 3.142993 2.761454 13 H 2.736226 2.968723 2.597839 2.761280 3.027184 14 C 2.518678 3.078048 3.194555 4.077849 3.318661 15 H 2.771134 2.954473 3.595725 4.300888 3.976898 16 H 3.445826 4.016705 4.143669 5.088513 4.114476 6 7 8 9 10 6 C 0.000000 7 H 1.083282 0.000000 8 H 1.083412 1.756373 0.000000 9 C 2.518730 2.771208 3.445864 0.000000 10 H 3.078139 2.954615 4.016773 1.075790 0.000000 11 C 3.194625 3.595788 4.143736 1.318587 2.075817 12 H 4.077943 4.300973 5.088603 2.098175 2.426947 13 H 3.318718 3.976933 4.114546 2.092735 3.041713 14 C 1.598921 2.193355 2.199239 1.500858 2.206634 15 H 2.193338 3.066184 2.484228 2.145269 3.048017 16 H 2.199243 2.484260 2.513160 2.152417 2.441307 11 12 13 14 15 11 C 0.000000 12 H 1.074377 0.000000 13 H 1.070695 1.817498 0.000000 14 C 2.470089 3.456771 2.719458 0.000000 15 H 2.702119 3.767451 2.556278 1.083283 0.000000 16 H 3.344265 4.243205 3.717928 1.083412 1.756369 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5762892 3.8103514 2.3809290 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.4052084524 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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).chk" B after Tr= 0.000000 0.000091 0.000000 Rot= 1.000000 0.000000 0.000176 0.000000 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724369. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.668852312 A.U. after 10 cycles NFock= 10 Conv=0.96D-08 -V/T= 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700776. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.15D-02 5.31D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.09D-03 1.45D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.95D-05 7.74D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.12D-07 4.35D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.54D-10 4.40D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.92D-12 2.55D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.27D-14 1.14D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002007108 0.000429403 0.000527611 2 1 -0.000540543 0.000411268 -0.000164549 3 6 -0.019771828 0.000448844 -0.003103223 4 1 -0.002997745 0.000506502 -0.000669527 5 1 -0.001026020 -0.000322477 0.000109990 6 6 0.004257995 -0.001190851 0.000283370 7 1 0.000276172 -0.000252285 0.000020134 8 1 0.000235217 -0.000068385 -0.000179348 9 6 0.002003426 0.000437289 -0.000530778 10 1 0.000538267 0.000413014 0.000163915 11 6 0.019768562 0.000515426 0.003103977 12 1 0.002995478 0.000516131 0.000669690 13 1 0.001027338 -0.000318594 -0.000109687 14 6 -0.004249777 -0.001203097 -0.000281025 15 1 -0.000274615 -0.000253213 -0.000019971 16 1 -0.000234818 -0.000068977 0.000179422 ------------------------------------------------------------------- Cartesian Forces: Max 0.019771828 RMS 0.004264201 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 = 0.000000099 at pt 79 Maximum DWI gradient std dev = 0.005699809 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31412 NET REACTION COORDINATE UP TO THIS POINT = 3.45645 # 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 -1.417283 -0.031564 0.289273 2 1 0 -1.870873 0.018923 1.263485 3 6 0 -1.274281 -1.197175 -0.308891 4 1 0 -1.612978 -2.114027 0.137095 5 1 0 -0.826588 -1.285842 -1.277628 6 6 0 -0.765339 1.222466 -0.220390 7 1 0 -0.807781 1.270818 -1.301877 8 1 0 -1.243608 2.109738 0.177320 9 6 0 1.417385 -0.027060 -0.289251 10 1 0 1.870894 0.024932 -1.263421 11 6 0 1.278093 -1.193163 0.308833 12 1 0 1.619780 -2.108887 -0.137193 13 1 0 0.830627 -1.283343 1.277533 14 6 0 0.761421 1.224874 0.220427 15 1 0 0.803690 1.273337 1.301916 16 1 0 1.236882 2.113668 -0.177250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075817 0.000000 3 C 1.317914 2.075375 0.000000 4 H 2.097166 2.425848 1.074354 0.000000 5 H 2.092203 3.041414 1.070860 1.818169 0.000000 6 C 1.502458 2.207398 2.474170 3.460993 2.722704 7 H 2.144633 3.046061 2.700857 3.765124 2.556845 8 H 2.151249 2.438181 3.342606 4.240076 3.717626 9 C 2.893104 3.636721 2.935067 3.704092 2.756236 10 H 3.636778 4.515098 3.506679 4.321337 2.999123 11 C 2.935089 3.506637 2.626064 3.039042 2.637258 12 H 3.704172 4.321358 3.039126 3.244378 2.821828 13 H 2.756211 2.999032 2.637196 2.821673 3.045523 14 C 2.515974 3.077541 3.207893 4.097923 3.327106 15 H 2.767839 2.954373 3.607782 4.321033 3.982619 16 H 3.444453 4.015198 4.157517 5.108221 4.126186 6 7 8 9 10 6 C 0.000000 7 H 1.083399 0.000000 8 H 1.083589 1.755493 0.000000 9 C 2.516017 2.767898 3.444485 0.000000 10 H 3.077617 2.954490 4.015255 1.075817 0.000000 11 C 3.207952 3.607833 4.157575 1.317916 2.075368 12 H 4.098003 4.321105 5.108298 2.097162 2.425826 13 H 3.327154 3.982646 4.126247 2.092210 3.041412 14 C 1.589126 2.186759 2.192027 1.502464 2.207396 15 H 2.186746 3.062120 2.481070 2.144636 3.046046 16 H 2.192029 2.481094 2.505706 2.151242 2.438147 11 12 13 14 15 11 C 0.000000 12 H 1.074355 0.000000 13 H 1.070859 1.818168 0.000000 14 C 2.474201 3.461016 2.722758 0.000000 15 H 2.700907 3.765166 2.556938 1.083399 0.000000 16 H 3.342621 4.240070 3.717677 1.083589 1.755490 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5842077 3.7466229 2.3587989 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.9258442508 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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).chk" B after Tr= 0.000000 0.000101 0.000000 Rot= 1.000000 0.000000 0.000152 0.000000 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724369. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.671706598 A.U. after 10 cycles NFock= 10 Conv=0.89D-08 -V/T= 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700776. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.11D-02 5.05D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.03D-03 1.40D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.85D-05 7.94D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.05D-07 4.21D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.13D-10 4.04D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.66D-12 2.45D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.17D-14 1.08D-08. InvSVY: IOpt=1 It= 1 EMax= 3.47D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002638354 0.000466806 0.000286309 2 1 -0.000485117 0.000378091 -0.000134067 3 6 -0.017461705 0.000561631 -0.002413060 4 1 -0.002604234 0.000522832 -0.000549739 5 1 -0.001044248 -0.000296203 0.000057761 6 6 0.002522118 -0.001342882 -0.000204769 7 1 0.000204234 -0.000266413 -0.000022749 8 1 0.000140404 -0.000060819 -0.000211247 9 6 0.002635402 0.000476455 -0.000288842 10 1 0.000483149 0.000379622 0.000133530 11 6 0.017458262 0.000620320 0.002413677 12 1 0.002601925 0.000531109 0.000549822 13 1 0.001045446 -0.000292313 -0.000057471 14 6 -0.002514377 -0.001349959 0.000206601 15 1 -0.000202842 -0.000267146 0.000022880 16 1 -0.000140062 -0.000061130 0.000211364 ------------------------------------------------------------------- Cartesian Forces: Max 0.017461705 RMS 0.003739402 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 = 0.000000455 at pt 70 Maximum DWI gradient std dev = 0.006139102 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31426 NET REACTION COORDINATE UP TO THIS POINT = 3.77071 # 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 -1.422187 -0.030533 0.289656 2 1 0 -1.880548 0.026234 1.261324 3 6 0 -1.302702 -1.196088 -0.312697 4 1 0 -1.663877 -2.106581 0.128534 5 1 0 -0.847234 -1.291315 -1.277396 6 6 0 -0.761794 1.220068 -0.221016 7 1 0 -0.804045 1.265211 -1.302741 8 1 0 -1.241240 2.108670 0.172711 9 6 0 1.422284 -0.026012 -0.289638 10 1 0 1.880531 0.032274 -1.261269 11 6 0 1.306508 -1.191982 0.312639 12 1 0 1.670642 -2.101278 -0.128630 13 1 0 0.851296 -1.288739 1.277305 14 6 0 0.757889 1.222466 0.221056 15 1 0 0.799982 1.267716 1.302784 16 1 0 1.234520 2.112596 -0.172638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075851 0.000000 3 C 1.317431 2.074975 0.000000 4 H 2.096270 2.424677 1.074305 0.000000 5 H 2.091840 3.041179 1.071057 1.818847 0.000000 6 C 1.503632 2.207754 2.477659 3.464467 2.725854 7 H 2.144011 3.044397 2.699415 3.762558 2.557016 8 H 2.150026 2.435227 3.340782 4.236616 3.717250 9 C 2.902864 3.649235 2.965663 3.745401 2.779815 10 H 3.649283 4.528712 3.541417 4.366816 3.031971 11 C 2.965682 3.541381 2.683102 3.113451 2.678934 12 H 3.745469 4.366833 3.113522 3.344425 2.883644 13 H 2.779794 3.031894 2.678880 2.883511 3.067818 14 C 2.515441 3.078064 3.221852 4.117774 3.337794 15 H 2.765848 2.954359 3.619584 4.339971 3.989898 16 H 3.444534 4.014076 4.171870 5.127657 4.140145 6 7 8 9 10 6 C 0.000000 7 H 1.083492 0.000000 8 H 1.083745 1.754857 0.000000 9 C 2.515476 2.765895 3.444560 0.000000 10 H 3.078127 2.954455 4.014122 1.075851 0.000000 11 C 3.221901 3.619625 4.171918 1.317433 2.074968 12 H 4.117841 4.340030 5.127721 2.096267 2.424658 13 H 3.337834 3.989919 4.140196 2.091846 3.041178 14 C 1.582678 2.182527 2.187284 1.503637 2.207752 15 H 2.182517 3.059685 2.480091 2.144014 3.044384 16 H 2.187286 2.480109 2.499734 2.150020 2.435198 11 12 13 14 15 11 C 0.000000 12 H 1.074305 0.000000 13 H 1.071056 1.818846 0.000000 14 C 2.477686 3.464487 2.725901 0.000000 15 H 2.699457 3.762594 2.557097 1.083492 0.000000 16 H 3.340795 4.236610 3.717294 1.083745 1.754854 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5942480 3.6791442 2.3353177 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.4023971580 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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).chk" B after Tr= 0.000000 0.000111 0.000000 Rot= 1.000000 0.000000 0.000129 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724309. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.674219818 A.U. after 10 cycles NFock= 10 Conv=0.82D-08 -V/T= 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700692. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.08D-02 4.83D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.99D-03 1.36D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.77D-05 8.10D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.94D-08 4.09D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.77D-10 3.96D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.42D-12 2.37D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-14 1.10D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003010753 0.000493046 0.000110406 2 1 -0.000430225 0.000346163 -0.000106664 3 6 -0.015382878 0.000634844 -0.001843353 4 1 -0.002226894 0.000502813 -0.000433580 5 1 -0.001020760 -0.000260317 0.000024711 6 6 0.001609611 -0.001425998 -0.000494742 7 1 0.000172397 -0.000271955 -0.000047072 8 1 0.000099040 -0.000053115 -0.000233735 9 6 0.003008270 0.000503681 -0.000112420 10 1 0.000428521 0.000347499 0.000106219 11 6 0.015379397 0.000686404 0.001843859 12 1 0.002224707 0.000509820 0.000433608 13 1 0.001021806 -0.000256563 -0.000024446 14 6 -0.001602349 -0.001430407 0.000496166 15 1 -0.000171137 -0.000272601 0.000047176 16 1 -0.000098752 -0.000053313 0.000233869 ------------------------------------------------------------------- Cartesian Forces: Max 0.015382878 RMS 0.003301489 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 13 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000561 at pt 69 Maximum DWI gradient std dev = 0.006339353 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 4.08504 # 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 -1.428232 -0.029319 0.289809 2 1 0 -1.890189 0.033858 1.259422 3 6 0 -1.331063 -1.194761 -0.316009 4 1 0 -1.713262 -2.098519 0.121190 5 1 0 -0.869912 -1.296717 -1.277557 6 6 0 -0.759098 1.217224 -0.222186 7 1 0 -0.800232 1.258775 -1.304179 8 1 0 -1.239174 2.107646 0.167036 9 6 0 1.428324 -0.024776 -0.289794 10 1 0 1.890135 0.039928 -1.259376 11 6 0 1.334863 -1.190560 0.315953 12 1 0 1.719987 -2.093058 -0.121284 13 1 0 0.873996 -1.294058 1.277471 14 6 0 0.755207 1.219615 0.222229 15 1 0 0.796197 1.261265 1.304224 16 1 0 1.232460 2.111567 -0.166960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075892 0.000000 3 C 1.317086 2.074636 0.000000 4 H 2.095535 2.423615 1.074243 0.000000 5 H 2.091568 3.040996 1.071274 1.819510 0.000000 6 C 1.504576 2.207914 2.480649 3.467346 2.728734 7 H 2.143448 3.043104 2.697796 3.759884 2.556580 8 H 2.148822 2.432637 3.338813 4.233047 3.716570 9 C 2.914768 3.662791 2.997294 3.786671 2.806314 10 H 3.662831 4.542602 3.576383 4.411733 3.066726 11 C 2.997308 3.576352 2.739809 3.186437 2.722420 12 H 3.786727 4.411745 3.186497 3.441805 2.945964 13 H 2.806295 3.066660 2.722375 2.945852 3.093443 14 C 2.516308 3.078946 3.235960 4.136854 3.349970 15 H 2.764548 2.953846 3.630766 4.357190 3.998098 16 H 3.445477 4.012777 4.186368 5.146371 4.155694 6 7 8 9 10 6 C 0.000000 7 H 1.083571 0.000000 8 H 1.083890 1.754345 0.000000 9 C 2.516337 2.764586 3.445498 0.000000 10 H 3.078997 2.953924 4.012814 1.075893 0.000000 11 C 3.236000 3.630799 4.186407 1.317087 2.074630 12 H 4.136909 4.357238 5.146423 2.095532 2.423599 13 H 3.350001 3.998113 4.155736 2.091573 3.040995 14 C 1.578174 2.179643 2.183849 1.504581 2.207912 15 H 2.179636 3.058162 2.480381 2.143451 3.043092 16 H 2.183851 2.480395 2.494101 2.148817 2.432612 11 12 13 14 15 11 C 0.000000 12 H 1.074243 0.000000 13 H 1.071274 1.819510 0.000000 14 C 2.480671 3.467362 2.728772 0.000000 15 H 2.697831 3.759913 2.556648 1.083572 0.000000 16 H 3.338823 4.233042 3.716606 1.083890 1.754343 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6063282 3.6099644 2.3111415 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8577262150 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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).chk" B after Tr= 0.000000 0.000120 0.000000 Rot= 1.000000 0.000000 0.000108 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724281. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.676435512 A.U. after 10 cycles NFock= 10 Conv=0.77D-08 -V/T= 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700654. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.05D-02 4.64D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.95D-03 1.31D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.70D-05 8.20D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.45D-08 3.94D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.46D-10 3.90D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.20D-12 2.29D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.01D-14 9.62D-09. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 295 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003138896 0.000513875 -0.000012632 2 1 -0.000374174 0.000317756 -0.000083787 3 6 -0.013523614 0.000681461 -0.001381925 4 1 -0.001891403 0.000466003 -0.000330616 5 1 -0.000972723 -0.000223925 0.000004932 6 6 0.001132313 -0.001465660 -0.000684341 7 1 0.000162466 -0.000273933 -0.000061811 8 1 0.000083386 -0.000046968 -0.000251158 9 6 0.003136683 0.000524744 0.000011045 10 1 0.000372691 0.000318904 0.000083426 11 6 0.013520190 0.000726625 0.001382335 12 1 0.001889418 0.000471905 0.000330611 13 1 0.000973614 -0.000220394 -0.000004701 14 6 -0.001125504 -0.001468711 0.000685444 15 1 -0.000161304 -0.000274544 0.000061889 16 1 -0.000083142 -0.000047137 0.000251288 ------------------------------------------------------------------- Cartesian Forces: Max 0.013523614 RMS 0.002919651 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 = 0.000000572 at pt 69 Maximum DWI gradient std dev = 0.006349264 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31437 NET REACTION COORDINATE UP TO THIS POINT = 4.39941 # 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 -1.435151 -0.027909 0.289763 2 1 0 -1.899581 0.041829 1.257794 3 6 0 -1.359320 -1.193208 -0.318840 4 1 0 -1.760942 -2.089997 0.115126 5 1 0 -0.894292 -1.301980 -1.278025 6 6 0 -0.756842 1.213948 -0.223879 7 1 0 -0.795992 1.251449 -1.306166 8 1 0 -1.237119 2.106665 0.160188 9 6 0 1.435237 -0.023342 -0.289751 10 1 0 1.899490 0.047928 -1.257756 11 6 0 1.363112 -1.188913 0.318784 12 1 0 1.767627 -2.084384 -0.115218 13 1 0 0.898397 -1.299233 1.277944 14 6 0 0.752965 1.216333 0.223924 15 1 0 0.791987 1.253924 1.306212 16 1 0 1.230411 2.110583 -0.160109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075939 0.000000 3 C 1.316841 2.074361 0.000000 4 H 2.094958 2.422725 1.074178 0.000000 5 H 2.091350 3.040857 1.071503 1.820144 0.000000 6 C 1.505370 2.207957 2.483223 3.469755 2.731303 7 H 2.142958 3.042200 2.696015 3.757188 2.555476 8 H 2.147653 2.430461 3.336699 4.229468 3.715488 9 C 2.928307 3.676976 3.029683 3.827604 2.835190 10 H 3.677009 4.556421 3.611346 4.455816 3.102882 11 C 3.029694 3.611320 2.796107 3.257782 2.767391 12 H 3.827647 4.455823 3.257829 3.536084 3.008336 13 H 2.835174 3.102827 2.767353 3.008245 3.121973 14 C 2.518000 3.079667 3.249958 4.154923 3.363214 15 H 2.763405 2.952297 3.641067 4.372407 4.006802 16 H 3.446846 4.010865 4.200825 5.164186 4.172491 6 7 8 9 10 6 C 0.000000 7 H 1.083644 0.000000 8 H 1.084028 1.753905 0.000000 9 C 2.518022 2.763435 3.446863 0.000000 10 H 3.079708 2.952359 4.010895 1.075939 0.000000 11 C 3.249989 3.641092 4.200856 1.316842 2.074357 12 H 4.154966 4.372445 5.164227 2.094955 2.422712 13 H 3.363238 4.006814 4.172524 2.091354 3.040856 14 C 1.574817 2.177539 2.181098 1.505374 2.207955 15 H 2.177533 3.057156 2.481494 2.142960 3.042190 16 H 2.181099 2.481504 2.488234 2.147649 2.430440 11 12 13 14 15 11 C 0.000000 12 H 1.074178 0.000000 13 H 1.071503 1.820143 0.000000 14 C 2.483241 3.469767 2.731334 0.000000 15 H 2.696043 3.757211 2.555530 1.083644 0.000000 16 H 3.336708 4.229463 3.715518 1.084029 1.753903 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6203793 3.5404797 2.2867477 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.3079025379 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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).chk" B after Tr= 0.000000 0.000124 0.000000 Rot= 1.000000 0.000000 0.000091 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724141. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.678388573 A.U. after 10 cycles NFock= 10 Conv=0.72D-08 -V/T= 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700472. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.03D-02 4.47D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.91D-03 1.27D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.64D-05 8.26D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.02D-08 3.79D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.19D-10 3.80D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.00D-12 2.22D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.48D-15 9.75D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 295 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003077608 0.000525288 -0.000097457 2 1 -0.000316358 0.000291901 -0.000064713 3 6 -0.011868091 0.000707059 -0.001012007 4 1 -0.001602765 0.000424245 -0.000243397 5 1 -0.000912703 -0.000190965 -0.000006635 6 6 0.000869610 -0.001468070 -0.000825575 7 1 0.000162451 -0.000274550 -0.000071434 8 1 0.000076639 -0.000042942 -0.000266329 9 6 0.003075556 0.000535801 0.000096225 10 1 0.000315062 0.000292863 0.000064427 11 6 0.011864795 0.000746514 0.001012335 12 1 0.001601007 0.000429215 0.000243376 13 1 0.000913453 -0.000187698 0.000006828 14 6 -0.000863259 -0.001470403 0.000826421 15 1 -0.000161361 -0.000275147 0.000071492 16 1 -0.000076429 -0.000043110 0.000266443 ------------------------------------------------------------------- Cartesian Forces: Max 0.011868091 RMS 0.002580095 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 = 0.000000548 at pt 68 Maximum DWI gradient std dev = 0.006293927 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31439 NET REACTION COORDINATE UP TO THIS POINT = 4.71380 # 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 -1.442673 -0.026299 0.289539 2 1 0 -1.908457 0.050163 1.256468 3 6 0 -1.387446 -1.191438 -0.321208 4 1 0 -1.806922 -2.081102 0.110369 5 1 0 -0.920176 -1.307095 -1.278757 6 6 0 -0.754796 1.210262 -0.226120 7 1 0 -0.791090 1.243144 -1.308724 8 1 0 -1.234988 2.105717 0.152013 9 6 0 1.442753 -0.021706 -0.289530 10 1 0 1.908329 0.056289 -1.256437 11 6 0 1.391230 -1.187050 0.321152 12 1 0 1.813566 -2.075343 -0.110461 13 1 0 0.924302 -1.304256 1.278680 14 6 0 0.750935 1.212641 0.226167 15 1 0 0.787117 1.245601 1.308772 16 1 0 1.228285 2.109630 -0.151930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075989 0.000000 3 C 1.316667 2.074147 0.000000 4 H 2.094516 2.422012 1.074114 0.000000 5 H 2.091171 3.040759 1.071736 1.820736 0.000000 6 C 1.506042 2.207902 2.485448 3.471783 2.733584 7 H 2.142543 3.041697 2.694071 3.754511 2.553679 8 H 2.146518 2.428721 3.334429 4.225908 3.713959 9 C 2.942962 3.691326 3.062565 3.868000 2.866047 10 H 3.691352 4.569747 3.646040 4.498855 3.140024 11 C 3.062573 3.646018 2.851962 3.327452 2.813666 12 H 3.868032 4.498858 3.327489 3.627222 3.070581 13 H 2.866032 3.139979 2.813636 3.070509 3.153187 14 C 2.520100 3.079812 3.263723 4.171905 3.377347 15 H 2.761979 2.949225 3.650304 4.385449 4.015770 16 H 3.448347 4.008009 4.215181 5.181073 4.190421 6 7 8 9 10 6 C 0.000000 7 H 1.083711 0.000000 8 H 1.084163 1.753519 0.000000 9 C 2.520117 2.762002 3.448361 0.000000 10 H 3.079845 2.949274 4.008033 1.075989 0.000000 11 C 3.263747 3.650323 4.215204 1.316668 2.074143 12 H 4.171938 4.385478 5.181104 2.094514 2.422002 13 H 3.377365 4.015778 4.190445 2.091174 3.040758 14 C 1.572194 2.175927 2.178755 1.506044 2.207900 15 H 2.175923 3.056473 2.483305 2.142544 3.041689 16 H 2.178756 2.483313 2.481957 2.146514 2.428704 11 12 13 14 15 11 C 0.000000 12 H 1.074114 0.000000 13 H 1.071736 1.820735 0.000000 14 C 2.485461 3.471792 2.733608 0.000000 15 H 2.694093 3.754529 2.553722 1.083711 0.000000 16 H 3.334435 4.225905 3.713982 1.084163 1.753518 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6362923 3.4716339 2.2624728 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7634378147 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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).chk" B after Tr= 0.000000 0.000122 0.000000 Rot= 1.000000 0.000000 0.000075 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724111. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.680109041 A.U. after 10 cycles NFock= 10 Conv=0.67D-08 -V/T= 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700430. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.00D-02 4.31D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.87D-03 1.23D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.59D-05 8.27D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.63D-08 3.64D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.95D-10 3.68D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.81D-12 2.15D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.98D-15 1.01D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 295 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002887403 0.000523993 -0.000156629 2 1 -0.000257627 0.000267282 -0.000048578 3 6 -0.010399664 0.000715427 -0.000718035 4 1 -0.001357291 0.000382851 -0.000171046 5 1 -0.000848741 -0.000162307 -0.000013348 6 6 0.000714986 -0.001437041 -0.000938464 7 1 0.000166099 -0.000273984 -0.000077386 8 1 0.000071890 -0.000040924 -0.000279785 9 6 0.002885470 0.000533752 0.000155694 10 1 0.000256495 0.000268059 0.000048359 11 6 0.010396548 0.000749817 0.000718291 12 1 0.001355757 0.000387044 0.000171019 13 1 0.000849369 -0.000159318 0.000013503 14 6 -0.000709119 -0.001438977 0.000939102 15 1 -0.000165064 -0.000274575 0.000077427 16 1 -0.000071704 -0.000041097 0.000279877 ------------------------------------------------------------------- Cartesian Forces: Max 0.010399664 RMS 0.002276361 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 = 0.000000511 at pt 68 Maximum DWI gradient std dev = 0.006262728 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31439 NET REACTION COORDINATE UP TO THIS POINT = 5.02819 # 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 -1.450548 -0.024494 0.289153 2 1 0 -1.916522 0.058845 1.255480 3 6 0 -1.415427 -1.189464 -0.323136 4 1 0 -1.851262 -2.071887 0.106942 5 1 0 -0.947465 -1.312071 -1.279743 6 6 0 -0.752826 1.206198 -0.228954 7 1 0 -0.785359 1.233775 -1.311889 8 1 0 -1.232786 2.104787 0.142350 9 6 0 1.450622 -0.019876 -0.289146 10 1 0 1.916357 0.064996 -1.255455 11 6 0 1.419203 -1.184984 0.323082 12 1 0 1.857865 -2.065987 -0.107033 13 1 0 0.951611 -1.309137 1.279669 14 6 0 0.748981 1.208571 0.229002 15 1 0 0.781421 1.236212 1.311938 16 1 0 1.226087 2.108694 -0.142264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076041 0.000000 3 C 1.316543 2.073982 0.000000 4 H 2.094180 2.421450 1.074053 0.000000 5 H 2.091023 3.040696 1.071969 1.821281 0.000000 6 C 1.506603 2.207748 2.487390 3.473504 2.735638 7 H 2.142207 3.041607 2.691971 3.751883 2.551204 8 H 2.145416 2.427434 3.331986 4.222366 3.711963 9 C 2.958250 3.705364 3.095696 3.907694 2.898598 10 H 3.705384 4.582117 3.680173 4.540633 3.177795 11 C 3.095700 3.680154 2.907360 3.395475 2.861174 12 H 3.907717 4.540633 3.395502 3.715299 3.132654 13 H 2.898585 3.177758 2.861149 3.132598 3.187019 14 C 2.522300 3.079031 3.277208 4.187788 3.392326 15 H 2.759920 2.944194 3.658349 4.396198 4.024873 16 H 3.449781 4.003943 4.229440 5.197061 4.209491 6 7 8 9 10 6 C 0.000000 7 H 1.083774 0.000000 8 H 1.084293 1.753186 0.000000 9 C 2.522313 2.759937 3.449791 0.000000 10 H 3.079056 2.944232 4.003961 1.076041 0.000000 11 C 3.277225 3.658363 4.229457 1.316544 2.073979 12 H 4.187812 4.396219 5.197083 2.094178 2.421442 13 H 3.392338 4.024877 4.209508 2.091026 3.040696 14 C 1.570080 2.174667 2.176720 1.506605 2.207747 15 H 2.174664 3.056023 2.485838 2.142208 3.041601 16 H 2.176720 2.485844 2.475293 2.145414 2.427421 11 12 13 14 15 11 C 0.000000 12 H 1.074052 0.000000 13 H 1.071968 1.821280 0.000000 14 C 2.487400 3.473510 2.735656 0.000000 15 H 2.691987 3.751896 2.551236 1.083775 0.000000 16 H 3.331991 4.222363 3.711981 1.084293 1.753185 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6539210 3.4040838 2.2385596 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.2312438251 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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).chk" B after Tr= 0.000000 0.000112 0.000000 Rot= 1.000000 0.000000 0.000060 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724083. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.681623577 A.U. after 10 cycles NFock= 10 Conv=0.65D-08 -V/T= 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700392. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.98D-02 4.18D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.84D-03 1.19D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.54D-05 8.25D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.28D-08 3.49D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.74D-10 3.56D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.64D-12 2.09D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.55D-15 1.03D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 295 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002620130 0.000509405 -0.000199129 2 1 -0.000199816 0.000243093 -0.000035076 3 6 -0.009101230 0.000710832 -0.000487051 4 1 -0.001149154 0.000343845 -0.000111820 5 1 -0.000785323 -0.000137477 -0.000017019 6 6 0.000618651 -0.001378875 -0.001027393 7 1 0.000170187 -0.000271631 -0.000079740 8 1 0.000067368 -0.000040729 -0.000290690 9 6 0.002618314 0.000518175 0.000198439 10 1 0.000198830 0.000243691 0.000034916 11 6 0.009098322 0.000740748 0.000487247 12 1 0.001147828 0.000347390 0.000111793 13 1 0.000785846 -0.000134757 0.000017138 14 6 -0.000613293 -0.001380587 0.001027860 15 1 -0.000169202 -0.000272218 0.000079766 16 1 -0.000067198 -0.000040906 0.000290759 ------------------------------------------------------------------- Cartesian Forces: Max 0.009101230 RMS 0.002004787 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 = 0.000000467 at pt 68 Maximum DWI gradient std dev = 0.006318067 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31440 NET REACTION COORDINATE UP TO THIS POINT = 5.34259 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.458555 -0.022510 0.288608 2 1 0 -1.923488 0.067834 1.254869 3 6 0 -1.443247 -1.187296 -0.324653 4 1 0 -1.894025 -2.062387 0.104855 5 1 0 -0.976115 -1.316915 -1.280996 6 6 0 -0.750841 1.201792 -0.232419 7 1 0 -0.778685 1.223286 -1.315683 8 1 0 -1.230542 2.103858 0.131076 9 6 0 1.458622 -0.017864 -0.288603 10 1 0 1.923287 0.074005 -1.254849 11 6 0 1.447014 -1.182725 0.324599 12 1 0 1.900590 -2.056352 -0.104945 13 1 0 0.980279 -1.313883 1.280926 14 6 0 0.747013 1.204160 0.232468 15 1 0 0.774784 1.225700 1.315733 16 1 0 1.223848 2.107759 -0.130988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076097 0.000000 3 C 1.316454 2.073854 0.000000 4 H 2.093920 2.421000 1.073994 0.000000 5 H 2.090906 3.040666 1.072197 1.821777 0.000000 6 C 1.507064 2.207484 2.489111 3.474980 2.737544 7 H 2.141956 3.041937 2.689738 3.749341 2.548097 8 H 2.144352 2.426619 3.329358 4.218826 3.709497 9 C 2.973738 3.718644 3.128852 3.946534 2.932630 10 H 3.718660 4.593081 3.713448 4.580921 3.215878 11 C 3.128854 3.713433 2.962289 3.461884 2.909896 12 H 3.946549 4.580920 3.461903 3.800415 3.194572 13 H 2.932618 3.215848 2.909877 3.194531 3.223496 14 C 2.524361 3.077030 3.290393 4.202582 3.408161 15 H 2.756958 2.936840 3.665116 4.404576 4.034047 16 H 3.450999 3.998452 4.243618 5.212185 4.229745 6 7 8 9 10 6 C 0.000000 7 H 1.083835 0.000000 8 H 1.084419 1.752910 0.000000 9 C 2.524371 2.756971 3.451006 0.000000 10 H 3.077049 2.936869 3.998465 1.076097 0.000000 11 C 3.290404 3.665126 4.243629 1.316454 2.073852 12 H 4.202599 4.404591 5.212201 2.093919 2.420994 13 H 3.408168 4.034049 4.229756 2.090908 3.040666 14 C 1.568341 2.173682 2.174962 1.507065 2.207483 15 H 2.173679 3.055753 2.489158 2.141957 3.041932 16 H 2.174963 2.489163 2.468344 2.144350 2.426609 11 12 13 14 15 11 C 0.000000 12 H 1.073994 0.000000 13 H 1.072197 1.821777 0.000000 14 C 2.489118 3.474985 2.737556 0.000000 15 H 2.689749 3.749350 2.548121 1.083835 0.000000 16 H 3.329362 4.218824 3.709509 1.084419 1.752909 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6731089 3.3382960 2.2151888 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.7160952834 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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).chk" B after Tr= 0.000000 0.000095 0.000000 Rot= 1.000000 0.000000 0.000045 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724083. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.682956126 A.U. after 10 cycles NFock= 10 Conv=0.61D-08 -V/T= 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700392. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.96D-02 4.05D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.81D-03 1.15D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.50D-05 8.21D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.96D-08 3.34D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.54D-10 3.43D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.49D-12 2.03D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.19D-15 1.04D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002316141 0.000482579 -0.000230292 2 1 -0.000145162 0.000218996 -0.000024378 3 6 -0.007955775 0.000697657 -0.000308755 4 1 -0.000972828 0.000307996 -0.000064249 5 1 -0.000724479 -0.000115601 -0.000018391 6 6 0.000555269 -0.001301192 -0.001090700 7 1 0.000172816 -0.000266817 -0.000078191 8 1 0.000063161 -0.000042229 -0.000297771 9 6 0.002314458 0.000490260 0.000229802 10 1 0.000144309 0.000219426 0.000024267 11 6 0.007953082 0.000723643 0.000308904 12 1 0.000971685 0.000311000 0.000064227 13 1 0.000724911 -0.000113135 0.000018476 14 6 -0.000550428 -0.001302777 0.001091026 15 1 -0.000171880 -0.000267398 0.000078206 16 1 -0.000062998 -0.000042408 0.000297819 ------------------------------------------------------------------- Cartesian Forces: Max 0.007955775 RMS 0.001762686 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 = 0.000000422 at pt 68 Maximum DWI gradient std dev = 0.006527854 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31439 NET REACTION COORDINATE UP TO THIS POINT = 5.65698 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.466508 -0.020365 0.287905 2 1 0 -1.929112 0.077061 1.254660 3 6 0 -1.470890 -1.184938 -0.325791 4 1 0 -1.935277 -2.052629 0.104094 5 1 0 -1.006092 -1.321619 -1.282536 6 6 0 -0.748781 1.197083 -0.236531 7 1 0 -0.771008 1.211662 -1.320098 8 1 0 -1.228286 2.102905 0.118136 9 6 0 1.466568 -0.015694 -0.287901 10 1 0 1.928876 0.083250 -1.254644 11 6 0 1.474648 -1.180277 0.325737 12 1 0 1.941803 -2.046463 -0.104184 13 1 0 1.010274 -1.318485 1.282469 14 6 0 0.744970 1.199444 0.236582 15 1 0 0.767147 1.214051 1.320149 16 1 0 1.221596 2.106800 -0.118046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076156 0.000000 3 C 1.316385 2.073749 0.000000 4 H 2.093711 2.420624 1.073938 0.000000 5 H 2.090819 3.040664 1.072418 1.822225 0.000000 6 C 1.507430 2.207098 2.490669 3.476266 2.739378 7 H 2.141795 3.042681 2.687410 3.746924 2.544442 8 H 2.143326 2.426291 3.326535 4.215269 3.706563 9 C 2.989064 3.730783 3.161839 3.984383 2.967960 10 H 3.730794 4.602251 3.745594 4.619505 3.253993 11 C 3.161839 3.745581 3.016737 3.526714 2.959830 12 H 3.984393 4.619501 3.526727 3.882675 3.256378 13 H 2.967949 3.253969 2.959816 3.256349 3.262667 14 C 2.526104 3.073587 3.303268 4.216308 3.424865 15 H 2.752912 2.926918 3.670569 4.410565 4.043262 16 H 3.451888 3.991381 4.257720 5.226475 4.251198 6 7 8 9 10 6 C 0.000000 7 H 1.083893 0.000000 8 H 1.084540 1.752694 0.000000 9 C 2.526111 2.752921 3.451893 0.000000 10 H 3.073601 2.926938 3.991391 1.076156 0.000000 11 C 3.303274 3.670574 4.257726 1.316386 2.073748 12 H 4.216319 4.410574 5.226485 2.093710 2.420620 13 H 3.424868 4.043262 4.251204 2.090821 3.040663 14 C 1.566887 2.172922 2.173478 1.507431 2.207098 15 H 2.172920 3.055623 2.493322 2.141796 3.042678 16 H 2.173479 2.493325 2.461243 2.143325 2.426284 11 12 13 14 15 11 C 0.000000 12 H 1.073938 0.000000 13 H 1.072418 1.822224 0.000000 14 C 2.490673 3.476269 2.739386 0.000000 15 H 2.687419 3.746931 2.544459 1.083893 0.000000 16 H 3.326538 4.215268 3.706573 1.084540 1.752693 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6937156 3.2745904 2.1924937 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.2213607449 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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).chk" B after Tr= 0.000000 0.000074 0.000000 Rot= 1.000000 0.000000 0.000029 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724023. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.684128166 A.U. after 10 cycles NFock= 10 Conv=0.56D-08 -V/T= 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700308. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.95D-02 3.94D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.78D-03 1.11D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.46D-05 8.13D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.66D-08 3.20D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.37D-10 3.30D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.35D-12 1.97D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.87D-15 1.03D-08. InvSVY: IOpt=1 It= 1 EMax= 7.49D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002005408 0.000445124 -0.000252659 2 1 -0.000095821 0.000194926 -0.000016810 3 6 -0.006946940 0.000679566 -0.000175071 4 1 -0.000823585 0.000275636 -0.000027325 5 1 -0.000666741 -0.000095844 -0.000017655 6 6 0.000510061 -0.001211101 -0.001125114 7 1 0.000172718 -0.000259024 -0.000072565 8 1 0.000059720 -0.000045254 -0.000299815 9 6 0.002003879 0.000451713 0.000252326 10 1 0.000095090 0.000195205 0.000016738 11 6 0.006944449 0.000702115 0.000175183 12 1 0.000822599 0.000278185 0.000027308 13 1 0.000667093 -0.000093612 0.000017712 14 6 -0.000505725 -0.001212607 0.001125328 15 1 -0.000171833 -0.000259593 0.000072572 16 1 -0.000059557 -0.000045434 0.000299847 ------------------------------------------------------------------- Cartesian Forces: Max 0.006946940 RMS 0.001547592 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 = 0.000000376 at pt 68 Maximum DWI gradient std dev = 0.006986843 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31439 NET REACTION COORDINATE UP TO THIS POINT = 5.97138 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.474261 -0.018092 0.287045 2 1 0 -1.933232 0.086437 1.254859 3 6 0 -1.498340 -1.182390 -0.326594 4 1 0 -1.975092 -2.042631 0.104598 5 1 0 -1.037352 -1.326150 -1.284382 6 6 0 -0.746605 1.192105 -0.241274 7 1 0 -0.762334 1.198941 -1.325086 8 1 0 -1.226028 2.101896 0.103567 9 6 0 1.474314 -0.013395 -0.287043 10 1 0 1.932962 0.092638 -1.254846 11 6 0 1.502089 -1.177640 0.326541 12 1 0 1.981580 -2.036339 -0.104688 13 1 0 1.041551 -1.322913 1.284317 14 6 0 0.742811 1.194460 0.241325 15 1 0 0.758516 1.201301 1.325137 16 1 0 1.219342 2.105784 -0.103476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076218 0.000000 3 C 1.316329 2.073656 0.000000 4 H 2.093532 2.420286 1.073887 0.000000 5 H 2.090763 3.040683 1.072630 1.822626 0.000000 6 C 1.507707 2.206581 2.492110 3.477402 2.741207 7 H 2.141722 3.043811 2.685038 3.744672 2.540349 8 H 2.142343 2.426455 3.323511 4.211674 3.703174 9 C 3.003946 3.741497 3.194492 4.021141 3.004410 10 H 3.741505 4.609351 3.776398 4.656216 3.291899 11 C 3.194491 3.776387 3.070696 3.590021 3.010961 12 H 4.021146 4.656211 3.590030 3.962208 3.318132 13 H 3.004400 3.291879 3.010951 3.318111 3.304552 14 C 2.527406 3.068579 3.315827 4.229001 3.442417 15 H 2.747699 2.914339 3.674724 4.414230 4.052498 16 H 3.452369 3.982657 4.271728 5.239947 4.273801 6 7 8 9 10 6 C 0.000000 7 H 1.083948 0.000000 8 H 1.084657 1.752537 0.000000 9 C 2.527411 2.747705 3.452372 0.000000 10 H 3.068589 2.914354 3.982665 1.076218 0.000000 11 C 3.315830 3.674727 4.271732 1.316330 2.073655 12 H 4.229007 4.414235 5.239953 2.093532 2.420284 13 H 3.442418 4.052496 4.273804 2.090763 3.040682 14 C 1.565652 2.172354 2.172267 1.507707 2.206580 15 H 2.172353 3.055597 2.498344 2.141723 3.043809 16 H 2.172267 2.498346 2.454122 2.142342 2.426451 11 12 13 14 15 11 C 0.000000 12 H 1.073887 0.000000 13 H 1.072630 1.822626 0.000000 14 C 2.492113 3.477404 2.741212 0.000000 15 H 2.685043 3.744676 2.540360 1.083948 0.000000 16 H 3.323513 4.211674 3.703180 1.084657 1.752537 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7156346 3.2131516 2.1705599 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.7491873392 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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).chk" B after Tr= 0.000000 0.000050 0.000000 Rot= 1.000000 0.000000 0.000013 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723969. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.685158713 A.U. after 10 cycles NFock= 10 Conv=0.48D-08 -V/T= 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700244. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.93D-02 3.83D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.74D-03 1.07D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.42D-05 8.04D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.38D-08 3.07D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.20D-10 3.19D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.22D-12 1.92D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.57D-15 9.99D-09. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001709132 0.000398727 -0.000267104 2 1 -0.000053529 0.000170959 -0.000012544 3 6 -0.006059230 0.000659094 -0.000079529 4 1 -0.000697397 0.000246861 -0.000000284 5 1 -0.000611844 -0.000077578 -0.000014906 6 6 0.000473436 -0.001114315 -0.001127823 7 1 0.000169046 -0.000247914 -0.000063081 8 1 0.000057320 -0.000049473 -0.000295870 9 6 0.001707779 0.000404291 0.000266889 10 1 0.000052908 0.000171110 0.000012502 11 6 0.006056920 0.000678647 0.000079614 12 1 0.000696544 0.000249028 0.000000273 13 1 0.000612125 -0.000075559 0.000014941 14 6 -0.000469578 -0.001115758 0.001127951 15 1 -0.000168217 -0.000248465 0.000063081 16 1 -0.000057150 -0.000049654 0.000295889 ------------------------------------------------------------------- Cartesian Forces: Max 0.006059230 RMS 0.001356935 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 20 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000332 at pt 69 Maximum DWI gradient std dev = 0.007806900 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31440 NET REACTION COORDINATE UP TO THIS POINT = 6.28577 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.481720 -0.015726 0.286034 2 1 0 -1.935790 0.095852 1.255445 3 6 0 -1.525589 -1.179645 -0.327121 4 1 0 -2.013575 -2.032404 0.106244 5 1 0 -1.069818 -1.330452 -1.286544 6 6 0 -0.744295 1.186891 -0.246585 7 1 0 -0.752744 1.185217 -1.330550 8 1 0 -1.223760 2.100790 0.087515 9 6 0 1.481764 -0.011005 -0.286032 10 1 0 1.935486 0.102060 -1.255434 11 6 0 1.529329 -1.174808 0.327068 12 1 0 2.020027 -2.025990 -0.106333 13 1 0 1.074032 -1.327109 1.286480 14 6 0 0.740519 1.189239 0.246637 15 1 0 0.748972 1.187546 1.330602 16 1 0 1.217078 2.104671 -0.087423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076284 0.000000 3 C 1.316279 2.073565 0.000000 4 H 2.093367 2.419956 1.073840 0.000000 5 H 2.090734 3.040717 1.072830 1.822984 0.000000 6 C 1.507902 2.205929 2.493471 3.478422 2.743082 7 H 2.141732 3.045273 2.682673 3.742614 2.535955 8 H 2.141400 2.427103 3.320283 4.208023 3.699346 9 C 3.018198 3.750633 3.226698 4.056763 3.041798 10 H 3.750639 4.614254 3.805730 4.690969 3.329402 11 C 3.226696 3.805721 3.124182 3.651904 3.063256 12 H 4.056765 4.690964 3.651909 4.039204 3.379913 13 H 3.041790 3.329386 3.063248 3.379899 3.349114 14 C 2.528208 3.061996 3.328071 4.240723 3.460753 15 H 2.741345 2.899206 3.677671 4.415744 4.061745 16 H 3.452400 3.972308 4.285605 5.252620 4.297425 6 7 8 9 10 6 C 0.000000 7 H 1.083999 0.000000 8 H 1.084768 1.752438 0.000000 9 C 2.528211 2.741349 3.452402 0.000000 10 H 3.062003 2.899216 3.972313 1.076284 0.000000 11 C 3.328072 3.677672 4.285606 1.316279 2.073564 12 H 4.240725 4.415747 5.252623 2.093366 2.419955 13 H 3.460752 4.061742 4.297425 2.090735 3.040717 14 C 1.564591 2.171951 2.171321 1.507902 2.205929 15 H 2.171950 3.055632 2.504187 2.141732 3.045271 16 H 2.171321 2.504188 2.447101 2.141400 2.427099 11 12 13 14 15 11 C 0.000000 12 H 1.073840 0.000000 13 H 1.072830 1.822984 0.000000 14 C 2.493473 3.478424 2.743085 0.000000 15 H 2.682676 3.742617 2.535962 1.083999 0.000000 16 H 3.320284 4.208022 3.699350 1.084768 1.752438 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7388033 3.1540265 2.1494192 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.3004082815 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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).chk" B after Tr= 0.000000 0.000025 0.000000 Rot= 1.000000 0.000000 -0.000002 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723879. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.686064234 A.U. after 9 cycles NFock= 9 Conv=0.80D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700118. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.91D-02 3.76D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.71D-03 1.04D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.38D-05 7.92D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.11D-08 2.95D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.05D-10 3.08D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.11D-12 1.86D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.30D-15 9.62D-09. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001440927 0.000345061 -0.000273801 2 1 -0.000019395 0.000147236 -0.000011395 3 6 -0.005277958 0.000637670 -0.000016664 4 1 -0.000590759 0.000221545 0.000017666 5 1 -0.000559194 -0.000060413 -0.000010428 6 6 0.000438946 -0.001015022 -0.001097604 7 1 0.000161354 -0.000233356 -0.000050469 8 1 0.000055907 -0.000054337 -0.000285359 9 6 0.001439766 0.000349710 0.000273670 10 1 0.000018876 0.000147283 0.000011374 11 6 0.005275802 0.000654617 0.000016729 12 1 0.000590015 0.000223389 -0.000017671 13 1 0.000559410 -0.000058590 0.000010448 14 6 -0.000435529 -0.001016397 0.001097669 15 1 -0.000160587 -0.000233877 0.000050465 16 1 -0.000055727 -0.000054519 0.000285370 ------------------------------------------------------------------- Cartesian Forces: Max 0.005277958 RMS 0.001187938 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 21 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000292 at pt 69 Maximum DWI gradient std dev = 0.009073449 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31440 NET REACTION COORDINATE UP TO THIS POINT = 6.60017 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.488839 -0.013315 0.284883 2 1 0 -1.936838 0.105176 1.256373 3 6 0 -1.552649 -1.176689 -0.327447 4 1 0 -2.050872 -2.021953 0.108839 5 1 0 -1.103386 -1.334447 -1.289029 6 6 0 -0.741853 1.181469 -0.252364 7 1 0 -0.742396 1.170642 -1.336356 8 1 0 -1.221457 2.099540 0.070236 9 6 0 1.488875 -0.008572 -0.284882 10 1 0 1.936502 0.111388 -1.256363 11 6 0 1.556378 -1.171765 0.327395 12 1 0 2.057288 -2.015421 -0.108929 13 1 0 1.107614 -1.330995 1.288966 14 6 0 0.738095 1.183810 0.252416 15 1 0 0.738671 1.172937 1.336408 16 1 0 1.214779 2.103414 -0.070144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076353 0.000000 3 C 1.316229 2.073467 0.000000 4 H 2.093202 2.419610 1.073798 0.000000 5 H 2.090732 3.040761 1.073016 1.823302 0.000000 6 C 1.508023 2.205149 2.494782 3.479355 2.745034 7 H 2.141810 3.046991 2.680367 3.740770 2.531407 8 H 2.140497 2.428205 3.316854 4.204298 3.695107 9 C 3.031738 3.758180 3.258401 4.091275 3.079947 10 H 3.758184 4.616995 3.833562 4.723777 3.366367 11 C 3.258399 3.833555 3.177246 3.712525 3.116671 12 H 4.091275 4.723772 3.712528 4.113933 3.441834 13 H 3.079940 3.366354 3.116665 3.441824 3.396261 14 C 2.528517 3.053956 3.340015 4.251572 3.479759 15 H 2.733990 2.881817 3.679579 4.415405 4.071003 16 H 3.451976 3.960466 4.299295 5.264519 4.321858 6 7 8 9 10 6 C 0.000000 7 H 1.084046 0.000000 8 H 1.084871 1.752386 0.000000 9 C 2.528518 2.733992 3.451977 0.000000 10 H 3.053960 2.881824 3.960470 1.076353 0.000000 11 C 3.340015 3.679579 4.299295 1.316229 2.073467 12 H 4.251573 4.415405 5.264520 2.093202 2.419609 13 H 3.479756 4.071000 4.321857 2.090732 3.040761 14 C 1.563667 2.171687 2.170621 1.508023 2.205149 15 H 2.171687 3.055689 2.510754 2.141810 3.046990 16 H 2.170621 2.510755 2.440280 2.140497 2.428203 11 12 13 14 15 11 C 0.000000 12 H 1.073798 0.000000 13 H 1.073016 1.823301 0.000000 14 C 2.494783 3.479356 2.745036 0.000000 15 H 2.680370 3.740772 2.531412 1.084046 0.000000 16 H 3.316855 4.204299 3.695109 1.084871 1.752386 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7632078 3.0971248 2.1290445 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.8744182422 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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).chk" B after Tr= 0.000000 0.000002 0.000000 Rot= 1.000000 0.000000 -0.000017 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723879. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.686858621 A.U. after 9 cycles NFock= 9 Conv=0.62D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700118. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.89D-02 3.64D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.67D-03 1.00D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.34D-05 7.78D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.85D-08 3.00D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.91D-10 2.98D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.00D-12 1.80D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.02D-15 9.37D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001207779 0.000285726 -0.000272822 2 1 0.000006273 0.000123906 -0.000012738 3 6 -0.004589196 0.000615950 0.000018455 4 1 -0.000500491 0.000199312 0.000027556 5 1 -0.000508258 -0.000044134 -0.000004821 6 6 0.000402374 -0.000916103 -0.001035566 7 1 0.000149630 -0.000215457 -0.000035937 8 1 0.000055123 -0.000059087 -0.000268194 9 6 0.001206823 0.000289592 0.000272747 10 1 -0.000006700 0.000123876 0.000012730 11 6 0.004587168 0.000630627 -0.000018404 12 1 0.000499836 0.000200881 -0.000027557 13 1 0.000508415 -0.000042492 0.000004830 14 6 -0.000399357 -0.000917391 0.001035590 15 1 -0.000148930 -0.000215938 0.000035931 16 1 -0.000054930 -0.000059270 0.000268198 ------------------------------------------------------------------- Cartesian Forces: Max 0.004589196 RMS 0.001037705 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000257 at pt 69 Maximum DWI gradient std dev = 0.010811470 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31441 NET REACTION COORDINATE UP TO THIS POINT = 6.91458 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.495622 -0.010914 0.283614 2 1 0 -1.936517 0.114264 1.257590 3 6 0 -1.579552 -1.173501 -0.327669 4 1 0 -2.087171 -2.011274 0.112129 5 1 0 -1.137943 -1.338028 -1.291848 6 6 0 -0.739304 1.175863 -0.258470 7 1 0 -0.731516 1.155416 -1.342337 8 1 0 -1.219085 2.098098 0.052089 9 6 0 1.495650 -0.006148 -0.283614 10 1 0 1.936150 0.120474 -1.257582 11 6 0 1.583271 -1.168492 0.327616 12 1 0 2.093551 -2.004627 -0.112218 13 1 0 1.142183 -1.334466 1.291786 14 6 0 0.735564 1.178195 0.258522 15 1 0 0.727841 1.157677 1.342388 16 1 0 1.212412 2.101963 -0.051997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076423 0.000000 3 C 1.316177 2.073357 0.000000 4 H 2.093032 2.419233 1.073761 0.000000 5 H 2.090754 3.040807 1.073187 1.823581 0.000000 6 C 1.508082 2.204258 2.496061 3.480221 2.747077 7 H 2.141938 3.048876 2.678166 3.739144 2.526855 8 H 2.139627 2.429720 3.313233 4.200490 3.690490 9 C 3.044582 3.764250 3.289608 4.124773 3.118694 10 H 3.764254 4.617757 3.859958 4.754742 3.402712 11 C 3.289605 3.859951 3.229996 3.772116 3.171185 12 H 4.124771 4.754737 3.772118 4.186743 3.504060 13 H 3.118688 3.402702 3.171180 3.504053 3.445889 14 C 2.528398 3.044685 3.351695 4.261687 3.499294 15 H 2.725874 2.862640 3.680698 4.413624 4.080305 16 H 3.451135 3.947369 4.312740 5.275691 4.346831 6 7 8 9 10 6 C 0.000000 7 H 1.084087 0.000000 8 H 1.084967 1.752368 0.000000 9 C 2.528399 2.725875 3.451135 0.000000 10 H 3.044688 2.862644 3.947372 1.076423 0.000000 11 C 3.351694 3.680697 4.312739 1.316177 2.073356 12 H 4.261687 4.413623 5.275690 2.093032 2.419233 13 H 3.499291 4.080302 4.346829 2.090754 3.040807 14 C 1.562856 2.171541 2.170135 1.508082 2.204258 15 H 2.171541 3.055728 2.517893 2.141938 3.048875 16 H 2.170135 2.517893 2.433727 2.139627 2.429718 11 12 13 14 15 11 C 0.000000 12 H 1.073761 0.000000 13 H 1.073187 1.823581 0.000000 14 C 2.496061 3.480221 2.747078 0.000000 15 H 2.678167 3.739145 2.526858 1.084087 0.000000 16 H 3.313234 4.200490 3.690492 1.084967 1.752368 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7888809 3.0422349 2.1093533 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.4692067779 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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).chk" B after Tr= 0.000000 -0.000016 0.000000 Rot= 1.000000 0.000000 -0.000031 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723795. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.687553360 A.U. after 9 cycles NFock= 9 Conv=0.53D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700012. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.87D-02 3.55D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.63D-03 9.69D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.30D-05 7.61D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.59D-08 3.05D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.78D-10 2.89D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.90D-12 1.73D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.74D-15 9.44D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001010919 0.000222323 -0.000264398 2 1 0.000023889 0.000101117 -0.000015658 3 6 -0.003979858 0.000594130 0.000030541 4 1 -0.000423836 0.000179601 0.000030670 5 1 -0.000458628 -0.000028655 0.000001134 6 6 0.000361572 -0.000819380 -0.000945301 7 1 0.000134292 -0.000194649 -0.000021002 8 1 0.000054370 -0.000062908 -0.000244874 9 6 0.001010177 0.000225536 0.000264359 10 1 -0.000024231 0.000101033 0.000015657 11 6 0.003977935 0.000606822 -0.000030499 12 1 0.000423255 0.000180935 -0.000030668 13 1 0.000458731 -0.000027183 -0.000001130 14 6 -0.000358916 -0.000820555 0.000945300 15 1 -0.000133666 -0.000195078 0.000020995 16 1 -0.000054168 -0.000063090 0.000244875 ------------------------------------------------------------------- Cartesian Forces: Max 0.003979858 RMS 0.000903429 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 23 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000227 at pt 69 Maximum DWI gradient std dev = 0.012975453 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31442 NET REACTION COORDINATE UP TO THIS POINT = 7.22900 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.502107 -0.008583 0.282259 2 1 0 -1.935025 0.122946 1.259050 3 6 0 -1.606356 -1.170054 -0.327901 4 1 0 -2.122687 -2.000366 0.115804 5 1 0 -1.173384 -1.341062 -1.295039 6 6 0 -0.736689 1.170093 -0.264732 7 1 0 -0.720389 1.139780 -1.348308 8 1 0 -1.216611 2.096414 0.033510 9 6 0 1.502128 -0.003797 -0.282259 10 1 0 1.934630 0.129151 -1.259042 11 6 0 1.610064 -1.164959 0.327849 12 1 0 2.129032 -1.993606 -0.115893 13 1 0 1.177634 -1.337386 1.294977 14 6 0 0.732968 1.172417 0.264784 15 1 0 0.716764 1.142005 1.348358 16 1 0 1.209944 2.100272 -0.033417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076494 0.000000 3 C 1.316122 2.073231 0.000000 4 H 2.092851 2.418818 1.073727 0.000000 5 H 2.090796 3.040853 1.073342 1.823825 0.000000 6 C 1.508092 2.203279 2.497318 3.481036 2.749206 7 H 2.142095 3.050837 2.676097 3.737724 2.522423 8 H 2.138785 2.431594 3.309431 4.196588 3.685533 9 C 3.056817 3.769047 3.320378 4.157406 3.157905 10 H 3.769050 4.616823 3.885040 4.784022 3.438396 11 C 3.320375 3.885034 3.282589 3.830966 3.226818 12 H 4.157404 4.784017 3.830967 4.258032 3.566812 13 H 3.157899 3.438387 3.226815 3.566806 3.497925 14 C 2.527968 3.034492 3.363165 4.271242 3.519204 15 H 2.717317 2.842261 3.681351 4.410914 4.089722 16 H 3.449948 3.933335 4.325886 5.286201 4.372038 6 7 8 9 10 6 C 0.000000 7 H 1.084122 0.000000 8 H 1.085055 1.752371 0.000000 9 C 2.527969 2.717317 3.449948 0.000000 10 H 3.034494 2.842264 3.933337 1.076494 0.000000 11 C 3.363163 3.681349 4.325885 1.316122 2.073230 12 H 4.271241 4.410913 5.286201 2.092851 2.418818 13 H 3.519201 4.089718 4.372036 2.090796 3.040853 14 C 1.562140 2.171491 2.169820 1.508092 2.203279 15 H 2.171491 3.055720 2.525404 2.142095 3.050837 16 H 2.169820 2.525405 2.427481 2.138785 2.431593 11 12 13 14 15 11 C 0.000000 12 H 1.073727 0.000000 13 H 1.073342 1.823825 0.000000 14 C 2.497318 3.481036 2.749206 0.000000 15 H 2.676098 3.737725 2.522425 1.084122 0.000000 16 H 3.309432 4.196589 3.685534 1.085055 1.752371 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8158957 2.9890583 2.0902206 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.0816405622 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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).chk" B after Tr= 0.000000 -0.000027 0.000000 Rot= 1.000000 0.000000 -0.000044 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723711. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.688157919 A.U. after 9 cycles NFock= 9 Conv=0.50D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699898. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.85D-02 3.47D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.58D-03 9.34D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.27D-05 7.42D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.35D-08 3.08D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.65D-10 2.81D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.80D-12 1.67D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.45D-15 9.46D-09. InvSVY: IOpt=1 It= 1 EMax= 2.64D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000847263 0.000156350 -0.000249146 2 1 0.000034626 0.000078988 -0.000019132 3 6 -0.003438040 0.000572298 0.000024267 4 1 -0.000358291 0.000161746 0.000028538 5 1 -0.000410292 -0.000013925 0.000006619 6 6 0.000316050 -0.000725963 -0.000832837 7 1 0.000116179 -0.000171644 -0.000007209 8 1 0.000053000 -0.000065033 -0.000216494 9 6 0.000846740 0.000159029 0.000249125 10 1 -0.000034889 0.000078872 0.000019133 11 6 0.003436207 0.000583242 -0.000024232 12 1 0.000357772 0.000162878 -0.000028534 13 1 0.000410344 -0.000012614 -0.000006618 14 6 -0.000313721 -0.000727000 0.000832823 15 1 -0.000115630 -0.000172015 0.000007202 16 1 -0.000052792 -0.000065211 0.000216494 ------------------------------------------------------------------- Cartesian Forces: Max 0.003438040 RMS 0.000782671 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 24 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000203 at pt 70 Maximum DWI gradient std dev = 0.015490416 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31443 NET REACTION COORDINATE UP TO THIS POINT = 7.54343 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.508348 -0.006398 0.280862 2 1 0 -1.932557 0.131019 1.260736 3 6 0 -1.633135 -1.166309 -0.328284 4 1 0 -2.157635 -1.989230 0.119518 5 1 0 -1.209641 -1.343373 -1.298678 6 6 0 -0.734067 1.164178 -0.270962 7 1 0 -0.709338 1.123998 -1.354085 8 1 0 -1.214015 2.094449 0.014987 9 6 0 1.508362 -0.001592 -0.280862 10 1 0 1.932135 0.137216 -1.260728 11 6 0 1.636831 -1.161129 0.328232 12 1 0 2.163944 -1.982359 -0.119606 13 1 0 1.213899 -1.339582 1.298617 14 6 0 0.730365 1.166493 0.271013 15 1 0 0.705764 1.126187 1.354135 16 1 0 1.207354 2.098297 -0.014895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076563 0.000000 3 C 1.316064 2.073089 0.000000 4 H 2.092661 2.418366 1.073697 0.000000 5 H 2.090856 3.040895 1.073482 1.824035 0.000000 6 C 1.508068 2.202247 2.498555 3.481810 2.751397 7 H 2.142257 3.052796 2.674168 3.736476 2.518192 8 H 2.137961 2.433773 3.305456 4.192586 3.680266 9 C 3.068565 3.772801 3.350793 4.189336 3.197478 10 H 3.772804 4.614505 3.908935 4.811763 3.473376 11 C 3.350790 3.908931 3.335223 3.889381 3.283664 12 H 4.189335 4.811759 3.889382 4.328195 3.630370 13 H 3.197473 3.473368 3.283661 3.630367 3.552394 14 C 2.527371 3.023724 3.374500 4.280430 3.539348 15 H 2.708681 2.821315 3.681917 4.407851 4.099380 16 H 3.448514 3.918731 4.338691 5.296139 4.397165 6 7 8 9 10 6 C 0.000000 7 H 1.084151 0.000000 8 H 1.085136 1.752380 0.000000 9 C 2.527371 2.708681 3.448514 0.000000 10 H 3.023726 2.821317 3.918733 1.076563 0.000000 11 C 3.374499 3.681915 4.338690 1.316064 2.073089 12 H 4.280429 4.407850 5.296139 2.092661 2.418366 13 H 3.539345 4.099377 4.397162 2.090856 3.040895 14 C 1.561506 2.171519 2.169623 1.508068 2.202248 15 H 2.171519 3.055647 2.533061 2.142257 3.052795 16 H 2.169623 2.533061 2.421556 2.137961 2.433772 11 12 13 14 15 11 C 0.000000 12 H 1.073697 0.000000 13 H 1.073482 1.824035 0.000000 14 C 2.498555 3.481810 2.751397 0.000000 15 H 2.674169 3.736477 2.518193 1.084151 0.000000 16 H 3.305457 4.192587 3.680267 1.085136 1.752380 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8443502 2.9372633 2.0715037 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.7079886373 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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).chk" B after Tr= 0.000000 -0.000031 0.000000 Rot= 1.000000 0.000000 -0.000056 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723565. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.688680312 A.U. after 9 cycles NFock= 9 Conv=0.52D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699696. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.83D-02 3.38D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.54D-03 9.09D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.23D-05 7.21D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.10D-08 3.12D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.52D-10 2.73D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.71D-12 1.60D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.15D-15 9.39D-09. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000710840 0.000089153 -0.000228121 2 1 0.000040200 0.000057596 -0.000022335 3 6 -0.002953471 0.000550672 0.000004329 4 1 -0.000301734 0.000145073 0.000022824 5 1 -0.000363617 0.000000123 0.000011070 6 6 0.000266820 -0.000636465 -0.000705971 7 1 0.000096436 -0.000147378 0.000004115 8 1 0.000050441 -0.000064903 -0.000184644 9 6 0.000710537 0.000091392 0.000228110 10 1 -0.000040391 0.000057463 0.000022338 11 6 0.002951716 0.000560063 -0.000004298 12 1 0.000301271 0.000146028 -0.000022819 13 1 0.000363622 0.000001283 -0.000011070 14 6 -0.000264790 -0.000637345 0.000705953 15 1 -0.000095966 -0.000147685 -0.000004122 16 1 -0.000050234 -0.000065071 0.000184643 ------------------------------------------------------------------- Cartesian Forces: Max 0.002953471 RMS 0.000673563 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 25 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000185 at pt 70 Maximum DWI gradient std dev = 0.018295796 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31442 NET REACTION COORDINATE UP TO THIS POINT = 7.85786 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.514387 -0.004443 0.279482 2 1 0 -1.929238 0.138229 1.262680 3 6 0 -1.659966 -1.162221 -0.328981 4 1 0 -2.192193 -1.977884 0.122897 5 1 0 -1.246704 -1.344733 -1.302910 6 6 0 -0.731509 1.158142 -0.276963 7 1 0 -0.698708 1.108353 -1.359495 8 1 0 -1.211299 2.092168 -0.002957 9 6 0 1.514394 0.000382 -0.279482 10 1 0 1.928792 0.144415 -1.262672 11 6 0 1.663649 -1.156956 0.328929 12 1 0 2.198465 -1.970904 -0.122984 13 1 0 1.250967 -1.340824 1.302848 14 6 0 0.727826 1.160449 0.277014 15 1 0 0.695183 1.110508 1.359544 16 1 0 1.204645 2.096007 0.003049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076631 0.000000 3 C 1.316005 2.072935 0.000000 4 H 2.092465 2.417889 1.073669 0.000000 5 H 2.090931 3.040933 1.073608 1.824213 0.000000 6 C 1.508023 2.201199 2.499765 3.482549 2.753612 7 H 2.142403 3.054692 2.672355 3.735350 2.514186 8 H 2.137150 2.436216 3.301309 4.188474 3.674700 9 C 3.079932 3.775694 3.380926 4.220691 3.237345 10 H 3.775696 4.611056 3.931700 4.838024 3.507557 11 C 3.380924 3.931696 3.388111 3.947644 3.341903 12 H 4.220689 4.838020 3.947644 4.397543 3.695065 13 H 3.237340 3.507551 3.341900 3.695062 3.609481 14 C 2.526756 3.012716 3.385790 4.289452 3.559615 15 H 2.700342 2.800410 3.682817 4.405043 4.109476 16 H 3.446946 3.903945 4.351125 5.305606 4.421915 6 7 8 9 10 6 C 0.000000 7 H 1.084173 0.000000 8 H 1.085210 1.752381 0.000000 9 C 2.526756 2.700342 3.446946 0.000000 10 H 3.012717 2.800412 3.903946 1.076631 0.000000 11 C 3.385789 3.682815 4.351124 1.316005 2.072935 12 H 4.289451 4.405041 5.305606 2.092465 2.417889 13 H 3.559613 4.109473 4.421913 2.090931 3.040933 14 C 1.560946 2.171606 2.169490 1.508023 2.201199 15 H 2.171606 3.055505 2.540618 2.142404 3.054692 16 H 2.169490 2.540618 2.415955 2.137150 2.436216 11 12 13 14 15 11 C 0.000000 12 H 1.073669 0.000000 13 H 1.073608 1.824213 0.000000 14 C 2.499765 3.482549 2.753612 0.000000 15 H 2.672356 3.735351 2.514187 1.084173 0.000000 16 H 3.301310 4.188475 3.674701 1.085210 1.752381 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8743445 2.8865457 2.0530718 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.3446079359 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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).chk" B after Tr= 0.000000 -0.000026 0.000000 Rot= 1.000000 0.000000 -0.000068 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723509. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.689127702 A.U. after 9 cycles NFock= 9 Conv=0.65D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699620. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.81D-02 3.31D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.49D-03 8.87D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.19D-05 6.98D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.86D-08 3.15D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.39D-10 2.64D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.62D-12 1.53D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.84D-15 9.22D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000594602 0.000021828 -0.000202883 2 1 0.000042599 0.000036945 -0.000024916 3 6 -0.002517937 0.000529781 -0.000024544 4 1 -0.000252495 0.000128964 0.000015203 5 1 -0.000319305 0.000013591 0.000014373 6 6 0.000215947 -0.000551220 -0.000573366 7 1 0.000076366 -0.000122867 0.000012064 8 1 0.000046320 -0.000062241 -0.000151203 9 6 0.000594517 0.000023697 0.000202875 10 1 -0.000042722 0.000036806 0.000024918 11 6 0.002516253 0.000537782 0.000024571 12 1 0.000252085 0.000129765 -0.000015198 13 1 0.000319266 0.000014609 -0.000014374 14 6 -0.000214195 -0.000551935 0.000573347 15 1 -0.000075975 -0.000123110 -0.000012069 16 1 -0.000046122 -0.000062395 0.000151201 ------------------------------------------------------------------- Cartesian Forces: Max 0.002517937 RMS 0.000574907 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 26 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000172 at pt 70 Maximum DWI gradient std dev = 0.021410001 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31442 NET REACTION COORDINATE UP TO THIS POINT = 8.17227 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.520226 -0.002826 0.278189 2 1 0 -1.925060 0.144244 1.264980 3 6 0 -1.686916 -1.157735 -0.330183 4 1 0 -2.226459 -1.966377 0.125557 5 1 0 -1.284639 -1.344842 -1.307957 6 6 0 -0.729092 1.152018 -0.282536 7 1 0 -0.688853 1.093147 -1.364380 8 1 0 -1.208502 2.089547 -0.019784 9 6 0 1.520228 0.002018 -0.278189 10 1 0 1.924594 0.150418 -1.264972 11 6 0 1.690585 -1.152384 0.330131 12 1 0 2.232695 -1.959287 -0.125645 13 1 0 1.288902 -1.340812 1.307896 14 6 0 0.725429 1.154317 0.282587 15 1 0 0.685377 1.095270 1.364428 16 1 0 1.201856 2.093376 0.019876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076696 0.000000 3 C 1.315948 2.072778 0.000000 4 H 2.092270 2.417405 1.073642 0.000000 5 H 2.091021 3.040973 1.073721 1.824361 0.000000 6 C 1.507968 2.200171 2.500931 3.483250 2.755799 7 H 2.142515 3.056494 2.670611 3.734277 2.510365 8 H 2.136348 2.438909 3.296979 4.184242 3.668816 9 C 3.090944 3.777777 3.410792 4.251499 3.277458 10 H 3.777779 4.606574 3.953240 4.862678 3.540738 11 C 3.410790 3.953236 3.441448 4.005954 3.401813 12 H 4.251498 4.862674 4.005955 4.466229 3.761255 13 H 3.277454 3.540732 3.401811 3.761253 3.669580 14 C 2.526254 3.001737 3.397128 4.298491 3.579943 15 H 2.692658 2.780057 3.684497 4.403098 4.120285 16 H 3.445362 3.889344 4.363173 5.314707 4.446025 6 7 8 9 10 6 C 0.000000 7 H 1.084191 0.000000 8 H 1.085280 1.752366 0.000000 9 C 2.526254 2.692658 3.445362 0.000000 10 H 3.001739 2.780059 3.889345 1.076696 0.000000 11 C 3.397127 3.684495 4.363172 1.315948 2.072778 12 H 4.298490 4.403096 5.314706 2.092270 2.417405 13 H 3.579941 4.120283 4.446024 2.091021 3.040973 14 C 1.560449 2.171735 2.169371 1.507968 2.200171 15 H 2.171735 3.055307 2.547824 2.142515 3.056493 16 H 2.169371 2.547824 2.410687 2.136348 2.438908 11 12 13 14 15 11 C 0.000000 12 H 1.073642 0.000000 13 H 1.073721 1.824361 0.000000 14 C 2.500931 3.483250 2.755799 0.000000 15 H 2.670611 3.734278 2.510366 1.084191 0.000000 16 H 3.296980 4.184242 3.668817 1.085280 1.752366 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9059507 2.8366909 2.0348370 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.9886627473 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.04D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Transition structures experiment\OTCABTS(f).chk" B after Tr= 0.000000 -0.000013 0.000000 Rot= 1.000000 0.000000 -0.000082 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723481. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.689506953 A.U. after 9 cycles NFock= 9 Conv=0.77D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699582. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.79D-02 3.31D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.43D-03 8.63D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.15D-05 6.72D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.62D-08 3.17D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.27D-10 2.56D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.53D-12 1.47D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.52D-15 8.92D-09. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000492208 -0.000044950 -0.000175538 2 1 0.000043733 0.000016975 -0.000027174 3 6 -0.002125547 0.000510539 -0.000057711 4 1 -0.000209410 0.000112970 0.000007209 5 1 -0.000278285 0.000026671 0.000017130 6 6 0.000166134 -0.000470512 -0.000443373 7 1 0.000057243 -0.000099069 0.000016218 8 1 0.000040522 -0.000057042 -0.000118054 9 6 0.000492339 -0.000043405 0.000175531 10 1 -0.000043791 0.000016833 0.000027176 11 6 0.002123924 0.000517291 0.000057737 12 1 0.000209051 0.000113634 -0.000007205 13 1 0.000278203 0.000027558 -0.000017130 14 6 -0.000164640 -0.000471063 0.000443356 15 1 -0.000056928 -0.000099251 -0.000016223 16 1 -0.000040340 -0.000057177 0.000118053 ------------------------------------------------------------------- Cartesian Forces: Max 0.002125547 RMS 0.000486178 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000165 at pt 35 Maximum DWI gradient std dev = 0.025036831 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31439 NET REACTION COORDINATE UP TO THIS POINT = 8.48666 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.525800 -0.001677 0.277068 2 1 0 -1.919826 0.148636 1.267807 3 6 0 -1.714018 -1.152787 -0.332108 4 1 0 -2.260414 -1.954794 0.127113 5 1 0 -1.323593 -1.343315 -1.314132 6 6 0 -0.726900 1.145858 -0.287485 7 1 0 -0.680130 1.078714 -1.368599 8 1 0 -1.205704 2.086574 -0.034937 9 6 0 1.525798 0.003184 -0.277068 10 1 0 1.919347 0.154792 -1.267799 11 6 0 1.717671 -1.147350 0.332057 12 1 0 2.266613 -1.947597 -0.127200 13 1 0 1.327852 -1.339162 1.314072 14 6 0 0.723256 1.148149 0.287536 15 1 0 0.676700 1.080809 1.368647 16 1 0 1.199068 2.090393 0.035030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076760 0.000000 3 C 1.315894 2.072628 0.000000 4 H 2.092083 2.416940 1.073615 0.000000 5 H 2.091124 3.041023 1.073827 1.824481 0.000000 6 C 1.507912 2.199195 2.502032 3.483906 2.757903 7 H 2.142574 3.058190 2.668864 3.733179 2.506638 8 H 2.135556 2.441867 3.292439 4.179872 3.662564 9 C 3.101506 3.778905 3.440306 4.281640 3.317769 10 H 3.778906 4.600933 3.973238 4.885339 3.572552 11 C 3.440304 3.973235 3.495373 4.064373 3.463759 12 H 4.281639 4.885336 4.064373 4.534170 3.829300 13 H 3.317765 3.572547 3.463757 3.829298 3.733314 14 C 2.525957 2.990960 3.408603 4.307700 3.600323 15 H 2.685950 2.760628 3.687419 4.402606 4.132173 16 H 3.443871 3.875263 4.374823 5.323536 4.469273 6 7 8 9 10 6 C 0.000000 7 H 1.084206 0.000000 8 H 1.085348 1.752331 0.000000 9 C 2.525957 2.685950 3.443871 0.000000 10 H 2.990961 2.760629 3.875264 1.076760 0.000000 11 C 3.408602 3.687417 4.374823 1.315894 2.072628 12 H 4.307699 4.402605 5.323536 2.092083 2.416940 13 H 3.600321 4.132171 4.469272 2.091124 3.041023 14 C 1.560002 2.171889 2.169220 1.507912 2.199195 15 H 2.171889 3.055080 2.554419 2.142574 3.058190 16 H 2.169220 2.554419 2.405793 2.135556 2.441867 11 12 13 14 15 11 C 0.000000 12 H 1.073615 0.000000 13 H 1.073827 1.824481 0.000000 14 C 2.502032 3.483906 2.757903 0.000000 15 H 2.668865 3.733179 2.506639 1.084206 0.000000 16 H 3.292439 4.179872 3.662564 1.085348 1.752331 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9391753 2.7876279 2.0167809 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.6387708814 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.04D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Transition structures experiment\OTCABTS(f).chk" B after Tr= 0.000000 0.000007 0.000000 Rot= 1.000000 0.000000 -0.000098 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723397. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.689825050 A.U. after 9 cycles NFock= 9 Conv=0.94D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699476. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.76D-02 3.31D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.38D-03 8.36D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-05 6.45D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.39D-08 3.19D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.15D-10 2.48D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.45D-12 1.40D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.21D-15 8.50D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000399627 -0.000110918 -0.000148505 2 1 0.000045147 -0.000002492 -0.000030272 3 6 -0.001772730 0.000494351 -0.000090823 4 1 -0.000171880 0.000096769 0.000000105 5 1 -0.000241550 0.000039660 0.000020768 6 6 0.000120061 -0.000394743 -0.000323041 7 1 0.000040129 -0.000076779 0.000016678 8 1 0.000033213 -0.000049557 -0.000086847 9 6 0.000399970 -0.000109664 0.000148497 10 1 -0.000045142 -0.000002639 0.000030274 11 6 0.001771159 0.000499980 0.000090846 12 1 0.000171572 0.000097315 -0.000000101 13 1 0.000241426 0.000040430 -0.000020768 14 6 -0.000118809 -0.000395142 0.000323026 15 1 -0.000039885 -0.000076906 -0.000016682 16 1 -0.000033056 -0.000049667 0.000086846 ------------------------------------------------------------------- Cartesian Forces: Max 0.001772730 RMS 0.000407481 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 28 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000181 at pt 39 Maximum DWI gradient std dev = 0.029777507 at pt 96 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31436 NET REACTION COORDINATE UP TO THIS POINT = 8.80102 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.530962 -0.001160 0.276209 2 1 0 -1.913137 0.150854 1.271391 3 6 0 -1.741245 -1.147311 -0.334994 4 1 0 -2.293886 -1.943280 0.127186 5 1 0 -1.363771 -1.339679 -1.321822 6 6 0 -0.725016 1.139744 -0.291615 7 1 0 -0.672897 1.065440 -1.372031 8 1 0 -1.203035 2.083247 -0.047832 9 6 0 1.530959 0.003717 -0.276209 10 1 0 1.912650 0.156989 -1.271383 11 6 0 1.744881 -1.141788 0.334942 12 1 0 2.300048 -1.935976 -0.127272 13 1 0 1.368019 -1.335399 1.321762 14 6 0 0.721392 1.142030 0.291665 15 1 0 0.669509 1.067512 1.372078 16 1 0 1.196409 2.087057 0.047925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076825 0.000000 3 C 1.315846 2.072499 0.000000 4 H 2.091911 2.416521 1.073587 0.000000 5 H 2.091242 3.041093 1.073929 1.824574 0.000000 6 C 1.507858 2.198300 2.503043 3.484506 2.759869 7 H 2.142570 3.059794 2.667036 3.731977 2.502884 8 H 2.134781 2.445145 3.287649 4.175345 3.655859 9 C 3.111358 3.778692 3.469242 4.310796 3.358196 10 H 3.778693 4.593733 3.991112 4.905310 3.602429 11 C 3.469241 3.991109 3.549918 4.122765 3.528136 12 H 4.310795 4.905308 4.122765 4.600982 3.899499 13 H 3.358194 3.602425 3.528135 3.899497 3.801477 14 C 2.525910 2.980442 3.420287 4.317185 3.620791 15 H 2.680497 2.742346 3.692055 4.404127 4.145588 16 H 3.442574 3.861998 4.386066 5.332172 4.491464 6 7 8 9 10 6 C 0.000000 7 H 1.084221 0.000000 8 H 1.085416 1.752278 0.000000 9 C 2.525910 2.680497 3.442574 0.000000 10 H 2.980443 2.742347 3.861999 1.076825 0.000000 11 C 3.420286 3.692054 4.386065 1.315846 2.072499 12 H 4.317184 4.404126 5.332171 2.091911 2.416521 13 H 3.620789 4.145586 4.491463 2.091242 3.041093 14 C 1.559589 2.172048 2.169001 1.507858 2.198300 15 H 2.172048 3.054864 2.560133 2.142570 3.059794 16 H 2.169001 2.560133 2.401357 2.134781 2.445145 11 12 13 14 15 11 C 0.000000 12 H 1.073587 0.000000 13 H 1.073929 1.824574 0.000000 14 C 2.503043 3.484506 2.759869 0.000000 15 H 2.667036 3.731977 2.502884 1.084221 0.000000 16 H 3.287649 4.175345 3.655860 1.085416 1.752278 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9739131 2.7394726 1.9989746 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.2954698642 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.03D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Transition structures experiment\OTCABTS(f).chk" B after Tr= 0.000000 0.000035 0.000000 Rot= 1.000000 0.000000 -0.000119 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723369. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690089377 A.U. after 10 cycles NFock= 10 Conv=0.19D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699438. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.73D-02 3.31D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.32D-03 8.07D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.06D-05 6.15D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.15D-08 3.20D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.03D-10 2.39D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.37D-12 1.33D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.89D-15 7.98D-09. InvSVY: IOpt=1 It= 1 EMax= 3.19D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000316011 -0.000176080 -0.000124173 2 1 0.000047865 -0.000021710 -0.000036336 3 6 -0.001457989 0.000482933 -0.000120165 4 1 -0.000139770 0.000080258 -0.000005307 5 1 -0.000210049 0.000052983 0.000027705 6 6 0.000079955 -0.000324581 -0.000217387 7 1 0.000025729 -0.000056601 0.000014053 8 1 0.000024853 -0.000040276 -0.000058843 9 6 0.000316563 -0.000175090 0.000124163 10 1 -0.000047798 -0.000021866 0.000036337 11 6 0.001456454 0.000487561 0.000120187 12 1 0.000139515 0.000080702 0.000005310 13 1 0.000209882 0.000053653 -0.000027705 14 6 -0.000078925 -0.000324847 0.000217374 15 1 -0.000025549 -0.000056682 -0.000014056 16 1 -0.000024724 -0.000040358 0.000058842 ------------------------------------------------------------------- Cartesian Forces: Max 0.001457989 RMS 0.000339500 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000164 at pt 55 Maximum DWI gradient std dev = 0.037030575 at pt 144 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 9.11532 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.535486 -0.001463 0.275701 2 1 0 -1.904431 0.150253 1.275981 3 6 0 -1.768481 -1.141248 -0.339074 4 1 0 -2.326529 -1.932037 0.125426 5 1 0 -1.405364 -1.333402 -1.331428 6 6 0 -0.723527 1.133795 -0.294730 7 1 0 -0.667504 1.053778 -1.374562 8 1 0 -1.200664 2.079583 -0.057857 9 6 0 1.535483 0.003429 -0.275700 10 1 0 1.903945 0.156361 -1.275973 11 6 0 1.772097 -1.135639 0.339023 12 1 0 2.332656 -1.924630 -0.125511 13 1 0 1.409592 -1.328990 1.331368 14 6 0 0.719921 1.136076 0.294781 15 1 0 0.664153 1.055833 1.374609 16 1 0 1.194050 2.083385 0.057949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076893 0.000000 3 C 1.315806 2.072405 0.000000 4 H 2.091758 2.416170 1.073557 0.000000 5 H 2.091377 3.041198 1.074032 1.824646 0.000000 6 C 1.507806 2.197504 2.503941 3.485036 2.761649 7 H 2.142497 3.061327 2.665057 3.730606 2.498985 8 H 2.134037 2.448821 3.282568 4.170643 3.648609 9 C 3.120083 3.776544 3.497210 4.338441 3.398567 10 H 3.776545 4.584347 4.006031 4.921610 3.629600 11 C 3.497209 4.006029 3.604933 4.180743 3.595243 12 H 4.338440 4.921608 4.180743 4.665943 3.971974 13 H 3.398565 3.629597 3.595242 3.971972 3.874852 14 C 2.526107 2.970155 3.432218 4.326992 3.641389 15 H 2.676543 2.725330 3.698862 4.408175 4.161007 16 H 3.441565 3.849829 4.396871 5.340660 4.512400 6 7 8 9 10 6 C 0.000000 7 H 1.084240 0.000000 8 H 1.085487 1.752211 0.000000 9 C 2.526107 2.676543 3.441565 0.000000 10 H 2.970156 2.725331 3.849829 1.076893 0.000000 11 C 3.432217 3.698861 4.396871 1.315806 2.072405 12 H 4.326991 4.408174 5.340659 2.091758 2.416170 13 H 3.641387 4.161006 4.512399 2.091377 3.041198 14 C 1.559189 2.172194 2.168687 1.507806 2.197504 15 H 2.172194 3.054710 2.564676 2.142497 3.061327 16 H 2.168687 2.564676 2.397516 2.134038 2.448821 11 12 13 14 15 11 C 0.000000 12 H 1.073557 0.000000 13 H 1.074032 1.824646 0.000000 14 C 2.503941 3.485036 2.761649 0.000000 15 H 2.665057 3.730606 2.498986 1.084240 0.000000 16 H 3.282568 4.170643 3.648610 1.085487 1.752211 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0099010 2.6925562 1.9815857 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.9614246579 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.03D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Transition structures experiment\OTCABTS(f).chk" B after Tr= 0.000000 0.000069 0.000000 Rot= 1.000000 0.000000 -0.000145 0.000000 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723225. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690307846 A.U. after 10 cycles NFock= 10 Conv=0.20D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699248. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.70D-02 3.31D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.25D-03 7.74D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.01D-05 5.82D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.91D-08 3.21D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.91D-10 2.29D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.29D-12 1.27D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.57D-15 7.43D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000243460 -0.000240037 -0.000104373 2 1 0.000052453 -0.000040909 -0.000048342 3 6 -0.001181440 0.000477710 -0.000143077 4 1 -0.000113120 0.000063627 -0.000008835 5 1 -0.000184613 0.000067095 0.000041155 6 6 0.000047206 -0.000260931 -0.000129314 7 1 0.000014324 -0.000039000 0.000009547 8 1 0.000016243 -0.000030070 -0.000034928 9 6 0.000244218 -0.000239275 0.000104361 10 1 -0.000052325 -0.000041080 0.000048343 11 6 0.001179921 0.000481459 0.000143099 12 1 0.000112918 0.000063986 0.000008838 13 1 0.000184402 0.000067684 -0.000041154 14 6 -0.000046378 -0.000261088 0.000129304 15 1 -0.000014200 -0.000039046 -0.000009549 16 1 -0.000016148 -0.000030124 0.000034927 ------------------------------------------------------------------- Cartesian Forces: Max 0.001181440 RMS 0.000283393 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000172 at pt 63 Maximum DWI gradient std dev = 0.049449002 at pt 144 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31422 NET REACTION COORDINATE UP TO THIS POINT = 9.42954 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.539099 -0.002775 0.275608 2 1 0 -1.893119 0.146178 1.281760 3 6 0 -1.795490 -1.134571 -0.344528 4 1 0 -2.357841 -1.921325 0.121562 5 1 0 -1.448423 -1.323979 -1.343250 6 6 0 -0.722506 1.128162 -0.296659 7 1 0 -0.664259 1.044220 -1.376101 8 1 0 -1.198783 2.075621 -0.064423 9 6 0 1.539100 0.002127 -0.275608 10 1 0 1.892646 0.152250 -1.281753 11 6 0 1.799085 -1.128876 0.344477 12 1 0 2.363933 -1.913819 -0.121647 13 1 0 1.452621 -1.319431 1.343191 14 6 0 0.718918 1.130439 0.296710 15 1 0 0.660939 1.046265 1.376148 16 1 0 1.192182 2.079417 0.064516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076967 0.000000 3 C 1.315776 2.072356 0.000000 4 H 2.091627 2.415905 1.073527 0.000000 5 H 2.091532 3.041348 1.074140 1.824702 0.000000 6 C 1.507758 2.196824 2.504705 3.485484 2.763206 7 H 2.142356 3.062810 2.662885 3.729031 2.494867 8 H 2.133347 2.452971 3.277171 4.165764 3.640742 9 C 3.127167 3.771773 3.523680 4.363893 3.438563 10 H 3.771774 4.572051 4.017044 4.933117 3.653187 11 C 3.523679 4.017043 3.660018 4.237653 3.665078 12 H 4.363892 4.933115 4.237653 4.728039 4.046515 13 H 3.438561 3.653185 3.665078 4.046514 3.953865 14 C 2.526512 2.960040 3.444373 4.337095 3.662104 15 H 2.674292 2.709663 3.708208 4.415156 4.178826 16 H 3.440927 3.839034 4.407178 5.349005 4.531855 6 7 8 9 10 6 C 0.000000 7 H 1.084267 0.000000 8 H 1.085565 1.752142 0.000000 9 C 2.526512 2.674292 3.440927 0.000000 10 H 2.960040 2.709664 3.839034 1.076967 0.000000 11 C 3.444372 3.708207 4.407177 1.315776 2.072356 12 H 4.337094 4.415156 5.349005 2.091627 2.415905 13 H 3.662103 4.178825 4.531854 2.091532 3.041348 14 C 1.558781 2.172306 2.168263 1.507758 2.196824 15 H 2.172306 3.054674 2.567759 2.142356 3.062810 16 H 2.168263 2.567759 2.394442 2.133347 2.452970 11 12 13 14 15 11 C 0.000000 12 H 1.073527 0.000000 13 H 1.074140 1.824702 0.000000 14 C 2.504705 3.485484 2.763206 0.000000 15 H 2.662885 3.729031 2.494867 1.084267 0.000000 16 H 3.277171 4.165764 3.640742 1.085565 1.752142 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0466943 2.6474151 1.9648655 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.6412144986 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.02D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Transition structures experiment\OTCABTS(f).chk" B after Tr= 0.000000 0.000107 0.000000 Rot= 1.000000 0.000000 -0.000175 0.000000 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723195. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690488804 A.U. after 10 cycles NFock= 10 Conv=0.20D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699206. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.67D-02 3.31D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.18D-03 7.39D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.52D-06 5.46D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.67D-08 3.21D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.78D-10 2.19D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.21D-12 1.21D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.26D-15 7.48D-09. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000185442 -0.000301088 -0.000089863 2 1 0.000059031 -0.000059961 -0.000069384 3 6 -0.000944195 0.000478746 -0.000158360 4 1 -0.000091779 0.000047568 -0.000011054 5 1 -0.000165720 0.000082117 0.000064320 6 6 0.000022240 -0.000204670 -0.000059931 7 1 0.000005740 -0.000024357 0.000005096 8 1 0.000008556 -0.000020396 -0.000015729 9 6 0.000186395 -0.000300509 0.000089849 10 1 -0.000058842 -0.000060153 0.000069383 11 6 0.000942672 0.000481741 0.000158382 12 1 0.000091628 0.000047859 0.000011056 13 1 0.000165461 0.000082647 -0.000064319 14 6 -0.000021591 -0.000204745 0.000059923 15 1 -0.000005662 -0.000024375 -0.000005097 16 1 -0.000008491 -0.000020424 0.000015729 ------------------------------------------------------------------- Cartesian Forces: Max 0.000944195 RMS 0.000240426 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000174 at pt 83 Maximum DWI gradient std dev = 0.070812064 at pt 192 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31414 NET REACTION COORDINATE UP TO THIS POINT = 9.74368 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.541560 -0.005233 0.275946 2 1 0 -1.878800 0.138156 1.288736 3 6 0 -1.821939 -1.127301 -0.351398 4 1 0 -2.387264 -1.911405 0.115493 5 1 0 -1.492749 -1.311096 -1.357320 6 6 0 -0.722000 1.123000 -0.297298 7 1 0 -0.663342 1.037186 -1.376608 8 1 0 -1.197555 2.071425 -0.067121 9 6 0 1.541570 -0.000323 -0.275946 10 1 0 1.878353 0.144183 -1.288729 11 6 0 1.825511 -1.121522 0.351348 12 1 0 2.393324 -1.903805 -0.115578 13 1 0 1.496906 -1.306408 1.357261 14 6 0 0.718428 1.125275 0.297348 15 1 0 0.660043 1.039227 1.376654 16 1 0 1.190967 2.075216 0.067214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077049 0.000000 3 C 1.315754 2.072355 0.000000 4 H 2.091518 2.415726 1.073499 0.000000 5 H 2.091702 3.041542 1.074256 1.824748 0.000000 6 C 1.507713 2.196271 2.505324 3.485845 2.764512 7 H 2.142158 3.064254 2.660527 3.727259 2.490525 8 H 2.132732 2.457635 3.271470 4.160732 3.632244 9 C 3.132140 3.763819 3.548092 4.386478 3.477727 10 H 3.763820 4.556266 4.023359 4.938903 3.672447 11 C 3.548092 4.023358 3.714535 4.292670 3.737155 12 H 4.386478 4.938902 4.292670 4.786176 4.122474 13 H 3.477725 3.672445 3.737155 4.122473 4.038193 14 C 2.527065 2.950060 3.456651 4.347393 3.682816 15 H 2.673857 2.695438 3.720247 4.425250 4.199184 16 H 3.440719 3.829855 4.416894 5.357165 4.549587 6 7 8 9 10 6 C 0.000000 7 H 1.084304 0.000000 8 H 1.085653 1.752081 0.000000 9 C 2.527065 2.673858 3.440719 0.000000 10 H 2.950060 2.695438 3.829856 1.077049 0.000000 11 C 3.456650 3.720247 4.416894 1.315754 2.072355 12 H 4.347392 4.425249 5.357165 2.091518 2.415726 13 H 3.682816 4.199183 4.549586 2.091702 3.041542 14 C 1.558346 2.172366 2.167724 1.507713 2.196271 15 H 2.172366 3.054800 2.569161 2.142158 3.064254 16 H 2.167724 2.569161 2.392300 2.132732 2.457635 11 12 13 14 15 11 C 0.000000 12 H 1.073499 0.000000 13 H 1.074256 1.824748 0.000000 14 C 2.505324 3.485845 2.764512 0.000000 15 H 2.660527 3.727259 2.490525 1.084304 0.000000 16 H 3.271470 4.160732 3.632245 1.085653 1.752081 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0837356 2.6046824 1.9490900 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.3403198215 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.01D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Transition structures experiment\OTCABTS(f).chk" B after Tr= 0.000000 0.000148 0.000000 Rot= 1.000000 0.000000 -0.000208 0.000000 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723108. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690640600 A.U. after 10 cycles NFock= 10 Conv=0.21D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699090. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.63D-02 3.31D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-03 7.00D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.94D-06 5.07D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.42D-08 3.20D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.64D-10 2.16D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.13D-12 1.24D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.96D-15 7.50D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000144241 -0.000355291 -0.000080185 2 1 0.000067117 -0.000077948 -0.000100636 3 6 -0.000747452 0.000483541 -0.000166367 4 1 -0.000075015 0.000033315 -0.000013082 5 1 -0.000153012 0.000097278 0.000098208 6 6 0.000004444 -0.000156374 -0.000008931 7 1 -0.000000562 -0.000012942 0.000003079 8 1 0.000003170 -0.000013232 -0.000001640 9 6 0.000145368 -0.000354841 0.000080169 10 1 -0.000066870 -0.000078167 0.000100635 11 6 0.000745913 0.000485910 0.000166389 12 1 0.000074909 0.000033552 0.000013084 13 1 0.000152704 0.000097769 -0.000098206 14 6 -0.000003948 -0.000156390 0.000008925 15 1 0.000000604 -0.000012940 -0.000003080 16 1 -0.000003128 -0.000013242 0.000001639 ------------------------------------------------------------------- Cartesian Forces: Max 0.000747452 RMS 0.000211020 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000196 at pt 95 Maximum DWI gradient std dev = 0.103872502 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31409 NET REACTION COORDINATE UP TO THIS POINT = 10.05778 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.542758 -0.008860 0.276651 2 1 0 -1.861447 0.126109 1.296668 3 6 0 -1.847500 -1.119517 -0.359537 4 1 0 -2.414392 -1.902448 0.107365 5 1 0 -1.537905 -1.294779 -1.373299 6 6 0 -0.721997 1.118412 -0.296669 7 1 0 -0.664695 1.032851 -1.376123 8 1 0 -1.197051 2.067063 -0.065919 9 6 0 1.542778 -0.003945 -0.276652 10 1 0 1.861037 0.132080 -1.296662 11 6 0 1.851047 -1.113658 0.359488 12 1 0 2.420424 -1.894763 -0.107450 13 1 0 1.542011 -1.289948 1.373241 14 6 0 0.718440 1.120688 0.296719 15 1 0 0.661410 1.034896 1.376169 16 1 0 1.190478 2.070853 0.066012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077132 0.000000 3 C 1.315737 2.072389 0.000000 4 H 2.091430 2.415623 1.073474 0.000000 5 H 2.091877 3.041764 1.074373 1.824789 0.000000 6 C 1.507676 2.195845 2.505801 3.486121 2.765562 7 H 2.141919 3.065650 2.658037 3.725340 2.486034 8 H 2.132210 2.462797 3.265515 4.155594 3.623176 9 C 3.134757 3.752466 3.570064 4.405789 3.515608 10 H 3.752466 4.536771 4.024667 4.938613 3.687087 11 C 3.570063 4.024667 3.767796 4.345081 3.810558 12 H 4.405789 4.938612 4.345081 4.839592 4.198896 13 H 3.515607 3.687086 3.810558 4.198895 4.126668 14 C 2.527706 2.940222 3.468896 4.357734 3.703314 15 H 2.675205 2.682727 3.734809 4.438289 4.221842 16 H 3.440952 3.822406 4.425930 5.365064 4.565432 6 7 8 9 10 6 C 0.000000 7 H 1.084354 0.000000 8 H 1.085753 1.752036 0.000000 9 C 2.527706 2.675205 3.440952 0.000000 10 H 2.940222 2.682727 3.822407 1.077132 0.000000 11 C 3.468896 3.734809 4.425930 1.315737 2.072389 12 H 4.357733 4.438289 5.365064 2.091430 2.415623 13 H 3.703314 4.221841 4.565432 2.091877 3.041764 14 C 1.557875 2.172367 2.167081 1.507676 2.195845 15 H 2.172367 3.055105 2.568825 2.141919 3.065650 16 H 2.167081 2.568825 2.391175 2.132210 2.462797 11 12 13 14 15 11 C 0.000000 12 H 1.073474 0.000000 13 H 1.074373 1.824789 0.000000 14 C 2.505801 3.486121 2.765562 0.000000 15 H 2.658037 3.725340 2.486035 1.084354 0.000000 16 H 3.265515 4.155594 3.623176 1.085753 1.752036 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1205569 2.5648576 1.9344576 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.0632359599 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.98D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Transition structures experiment\OTCABTS(f).chk" B after Tr= 0.000000 0.000188 0.000000 Rot= 1.000000 0.000000 -0.000238 0.000000 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723052. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690770838 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699022. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.58D-02 3.31D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.03D-03 6.58D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.33D-06 4.65D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.18D-08 3.18D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.51D-10 2.18D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.07D-12 1.18D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.69D-15 7.51D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000118990 -0.000397677 -0.000074168 2 1 0.000075340 -0.000093156 -0.000139357 3 6 -0.000591021 0.000487711 -0.000168445 4 1 -0.000061711 0.000022198 -0.000015906 5 1 -0.000144854 0.000110769 0.000139648 6 6 -0.000007590 -0.000116293 0.000025441 7 1 -0.000005243 -0.000004762 0.000005106 8 1 0.000000972 -0.000010139 0.000007426 9 6 0.000120252 -0.000397306 0.000074151 10 1 -0.000075045 -0.000093402 0.000139355 11 6 0.000589470 0.000489582 0.000168466 12 1 0.000061640 0.000022393 0.000015907 13 1 0.000144503 0.000111236 -0.000139646 14 6 0.000007958 -0.000116268 -0.000025446 15 1 0.000005259 -0.000004745 -0.000005106 16 1 -0.000000940 -0.000010142 -0.000007426 ------------------------------------------------------------------- Cartesian Forces: Max 0.000591021 RMS 0.000193531 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000235 at pt 15 Maximum DWI gradient std dev = 0.147082840 at pt 283 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31413 NET REACTION COORDINATE UP TO THIS POINT = 10.37190 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.542749 -0.013548 0.277592 2 1 0 -1.841411 0.110393 1.305123 3 6 0 -1.871994 -1.111322 -0.368641 4 1 0 -2.439147 -1.894463 0.097544 5 1 0 -1.583407 -1.275395 -1.390559 6 6 0 -0.722428 1.114407 -0.294938 7 1 0 -0.668010 1.031054 -1.374774 8 1 0 -1.197225 2.062586 -0.061230 9 6 0 1.542785 -0.008634 -0.277592 10 1 0 1.841052 0.116301 -1.305118 11 6 0 1.875515 -1.105385 0.368592 12 1 0 2.445154 -1.886699 -0.097628 13 1 0 1.587451 -1.270420 1.390502 14 6 0 0.718884 1.116684 0.294988 15 1 0 0.664731 1.033110 1.374820 16 1 0 1.190666 2.066377 0.061322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077210 0.000000 3 C 1.315723 2.072441 0.000000 4 H 2.091360 2.415571 1.073453 0.000000 5 H 2.092042 3.041986 1.074485 1.824824 0.000000 6 C 1.507648 2.195533 2.506153 3.486325 2.766374 7 H 2.141653 3.066976 2.655495 3.723345 2.481514 8 H 2.131788 2.468391 3.259372 4.150399 3.613637 9 C 3.135087 3.737906 3.589557 4.421861 3.551965 10 H 3.737906 4.513749 4.021288 4.932619 3.697437 11 C 3.589557 4.021287 3.819342 4.394590 3.884284 12 H 4.421861 4.932619 4.394590 4.888205 4.274888 13 H 3.551964 3.697436 3.884284 4.274888 4.217662 14 C 2.528381 2.930547 3.480957 4.367968 3.723393 15 H 2.678128 2.671519 3.751429 4.453782 4.246251 16 H 3.441572 3.816597 4.434244 5.372626 4.579398 6 7 8 9 10 6 C 0.000000 7 H 1.084415 0.000000 8 H 1.085862 1.752007 0.000000 9 C 2.528381 2.678128 3.441572 0.000000 10 H 2.930547 2.671519 3.816597 1.077210 0.000000 11 C 3.480957 3.751429 4.434244 1.315723 2.072441 12 H 4.367968 4.453782 5.372626 2.091360 2.415571 13 H 3.723393 4.246251 4.579398 2.092042 3.041986 14 C 1.557369 2.172306 2.166356 1.507648 2.195533 15 H 2.172306 3.055564 2.566893 2.141653 3.066976 16 H 2.166356 2.566893 2.391037 2.131788 2.468391 11 12 13 14 15 11 C 0.000000 12 H 1.073453 0.000000 13 H 1.074485 1.824824 0.000000 14 C 2.506153 3.486325 2.766374 0.000000 15 H 2.655495 3.723345 2.481514 1.084415 0.000000 16 H 3.259372 4.150399 3.613637 1.085862 1.752007 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1570101 2.5280793 1.9209984 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.8116209993 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.87D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Transition structures experiment\OTCABTS(f).chk" B after Tr= 0.000000 0.000223 0.000000 Rot= 1.000000 0.000000 -0.000262 0.000000 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723022. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690885640 A.U. after 10 cycles NFock= 10 Conv=0.25D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698980. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.54D-02 3.33D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 9.48D-04 6.14D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.72D-06 4.21D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.07D-08 3.16D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.50D-10 2.18D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-12 1.23D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.79D-15 7.55D-09. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000106029 -0.000425428 -0.000070856 2 1 0.000081820 -0.000103963 -0.000179593 3 6 -0.000471765 0.000487808 -0.000165954 4 1 -0.000050962 0.000014799 -0.000019645 5 1 -0.000138767 0.000120641 0.000182244 6 6 -0.000015458 -0.000084467 0.000046309 7 1 -0.000008759 0.000000560 0.000010756 8 1 0.000001666 -0.000011070 0.000012250 9 6 0.000107380 -0.000425096 0.000070837 10 1 -0.000081490 -0.000104231 0.000179591 11 6 0.000470213 0.000489300 0.000165975 12 1 0.000050915 0.000014959 0.000019646 13 1 0.000138384 0.000121091 -0.000182241 14 6 0.000015726 -0.000084417 -0.000046313 15 1 0.000008757 0.000000588 -0.000010756 16 1 -0.000001631 -0.000011074 -0.000012251 ------------------------------------------------------------------- Cartesian Forces: Max 0.000489300 RMS 0.000184310 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000314 at pt 17 Maximum DWI gradient std dev = 0.194268808 at pt 279 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31421 NET REACTION COORDINATE UP TO THIS POINT = 10.68611 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.541725 -0.019116 0.278608 2 1 0 -1.819255 0.091637 1.313612 3 6 0 -1.895444 -1.102802 -0.378355 4 1 0 -2.461786 -1.887304 0.086486 5 1 0 -1.628906 -1.253488 -1.408394 6 6 0 -0.723187 1.110903 -0.292355 7 1 0 -0.672832 1.031375 -1.372742 8 1 0 -1.197943 2.058013 -0.053752 9 6 0 1.541778 -0.014205 -0.278609 10 1 0 1.818955 0.097475 -1.313607 11 6 0 1.898938 -1.096791 0.378306 12 1 0 2.467770 -1.879469 -0.086570 13 1 0 1.632881 -1.248369 1.408338 14 6 0 0.719654 1.113182 0.292404 15 1 0 0.669552 1.033447 1.372788 16 1 0 1.191398 2.061806 0.053843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077275 0.000000 3 C 1.315710 2.072496 0.000000 4 H 2.091303 2.415552 1.073436 0.000000 5 H 2.092188 3.042188 1.074583 1.824849 0.000000 6 C 1.507629 2.195313 2.506406 3.486472 2.766987 7 H 2.141370 3.068206 2.652978 3.721342 2.477085 8 H 2.131458 2.474337 3.253094 4.145176 3.603724 9 C 3.133449 3.720607 3.606866 4.435123 3.586848 10 H 3.720607 4.487638 4.013991 4.921824 3.704300 11 C 3.606866 4.013990 3.869096 4.441394 3.957592 12 H 4.435123 4.921824 4.441394 4.932599 4.349923 13 H 3.586847 3.704299 3.957592 4.349922 4.309671 14 C 2.529055 2.921041 3.492740 4.377999 3.742937 15 H 2.682324 2.661705 3.769518 4.471089 4.271763 16 H 3.442487 3.812167 4.441861 5.379804 4.591670 6 7 8 9 10 6 C 0.000000 7 H 1.084480 0.000000 8 H 1.085975 1.751987 0.000000 9 C 2.529055 2.682324 3.442487 0.000000 10 H 2.921041 2.661705 3.812167 1.077275 0.000000 11 C 3.492740 3.769518 4.441861 1.315710 2.072496 12 H 4.377999 4.471089 5.379804 2.091303 2.415552 13 H 3.742937 4.271763 4.591670 2.092188 3.042188 14 C 1.556835 2.172193 2.165573 1.507629 2.195313 15 H 2.172193 3.056131 2.563648 2.141370 3.068206 16 H 2.165573 2.563648 2.391766 2.131458 2.474337 11 12 13 14 15 11 C 0.000000 12 H 1.073436 0.000000 13 H 1.074583 1.824849 0.000000 14 C 2.506406 3.486472 2.766987 0.000000 15 H 2.652978 3.721342 2.477085 1.084480 0.000000 16 H 3.253094 4.145176 3.603724 1.085975 1.751987 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1933278 2.4940971 1.9085726 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.5839317834 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.76D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Transition structures experiment\OTCABTS(f).chk" B after Tr= 0.000000 0.000250 0.000000 Rot= 1.000000 0.000000 -0.000279 0.000000 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722874. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690989361 A.U. after 10 cycles NFock= 10 Conv=0.25D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698782. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.50D-02 3.40D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 8.71D-04 5.68D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.10D-06 3.80D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.15D-08 3.13D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.57D-10 2.17D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.13D-12 1.30D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.90D-15 7.65D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000101091 -0.000439759 -0.000069836 2 1 0.000085188 -0.000109865 -0.000215832 3 6 -0.000383343 0.000483340 -0.000159828 4 1 -0.000042345 0.000010621 -0.000023643 5 1 -0.000132630 0.000126012 0.000220274 6 6 -0.000020414 -0.000060505 0.000057451 7 1 -0.000011288 0.000003683 0.000018023 8 1 0.000004022 -0.000014480 0.000014093 9 6 0.000102488 -0.000439442 0.000069816 10 1 -0.000084839 -0.000110145 0.000215829 11 6 0.000381805 0.000484551 0.000159849 12 1 0.000042311 0.000010755 0.000023643 13 1 0.000132229 0.000126443 -0.000220270 14 6 0.000020606 -0.000060437 -0.000057453 15 1 0.000011277 0.000003720 -0.000018023 16 1 -0.000003976 -0.000014492 -0.000014094 ------------------------------------------------------------------- Cartesian Forces: Max 0.000484551 RMS 0.000179494 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000369 at pt 21 Maximum DWI gradient std dev = 0.238818851 at pt 275 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 11.00041 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.539921 -0.025370 0.279555 2 1 0 -1.795551 0.070501 1.321711 3 6 0 -1.918013 -1.094011 -0.388369 4 1 0 -2.482745 -1.880751 0.074610 5 1 0 -1.674238 -1.229591 -1.426202 6 6 0 -0.724166 1.107774 -0.289173 7 1 0 -0.678704 1.033311 -1.370202 8 1 0 -1.199046 2.053332 -0.044230 9 6 0 1.539994 -0.020465 -0.279556 10 1 0 1.795318 0.076264 -1.321707 11 6 0 1.921479 -1.087929 0.388321 12 1 0 2.488708 -1.872850 -0.074693 13 1 0 1.678136 -1.224329 1.426147 14 6 0 0.720643 1.110056 0.289222 15 1 0 0.675418 1.035401 1.370249 16 1 0 1.192516 2.057130 0.044322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077324 0.000000 3 C 1.315701 2.072548 0.000000 4 H 2.091257 2.415550 1.073421 0.000000 5 H 2.092317 3.042363 1.074665 1.824864 0.000000 6 C 1.507621 2.195164 2.506584 3.486577 2.767443 7 H 2.141074 3.069323 2.650543 3.719382 2.472842 8 H 2.131206 2.480571 3.246708 4.139930 3.593499 9 C 3.130256 3.701106 3.622451 4.446181 3.620506 10 H 3.701106 4.458927 4.003685 4.907284 3.708638 11 C 3.622451 4.003684 3.917267 4.485997 4.030104 12 H 4.446181 4.907283 4.485997 4.973701 4.423853 13 H 3.620506 3.708637 4.030104 4.423853 4.401628 14 C 2.529711 2.911690 3.504218 4.387788 3.761925 15 H 2.687485 2.653126 3.788537 4.489612 4.297814 16 H 3.443596 3.808800 4.448853 5.386591 4.602526 6 7 8 9 10 6 C 0.000000 7 H 1.084545 0.000000 8 H 1.086089 1.751971 0.000000 9 C 2.529711 2.687485 3.443596 0.000000 10 H 2.911690 2.653126 3.808801 1.077324 0.000000 11 C 3.504218 3.788537 4.448853 1.315701 2.072548 12 H 4.387788 4.489612 5.386591 2.091257 2.415550 13 H 3.761925 4.297814 4.602526 2.092317 3.042363 14 C 1.556284 2.172039 2.164755 1.507621 2.195164 15 H 2.172039 3.056750 2.559404 2.141074 3.069323 16 H 2.164755 2.559404 2.393204 2.131206 2.480571 11 12 13 14 15 11 C 0.000000 12 H 1.073421 0.000000 13 H 1.074665 1.824864 0.000000 14 C 2.506584 3.486577 2.767443 0.000000 15 H 2.650543 3.719382 2.472842 1.084545 0.000000 16 H 3.246708 4.139930 3.593499 1.086089 1.751971 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2299850 2.4624410 1.8969505 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.3766348323 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.65D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Transition structures experiment\OTCABTS(f).chk" B after Tr= 0.000000 0.000271 0.000000 Rot= 1.000000 0.000000 -0.000289 0.000000 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722904. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691084797 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698824. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.45D-02 3.45D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.97D-04 5.22D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.50D-06 3.85D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.23D-08 3.09D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.64D-10 2.15D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.16D-12 1.37D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.01D-15 7.82D-09. InvSVY: IOpt=1 It= 1 EMax= 5.83D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000100966 -0.000444383 -0.000070882 2 1 0.000085138 -0.000111483 -0.000245549 3 6 -0.000317786 0.000475800 -0.000150737 4 1 -0.000035632 0.000008627 -0.000027170 5 1 -0.000125366 0.000127240 0.000251254 6 6 -0.000023304 -0.000043311 0.000062266 7 1 -0.000012917 0.000005303 0.000024966 8 1 0.000006802 -0.000018623 0.000014156 9 6 0.000102378 -0.000444065 0.000070863 10 1 -0.000084784 -0.000111764 0.000245546 11 6 0.000316273 0.000476802 0.000150758 12 1 0.000035605 0.000008739 0.000027170 13 1 0.000124962 0.000127650 -0.000251250 14 6 0.000023441 -0.000043234 -0.000062267 15 1 0.000012900 0.000005345 -0.000024966 16 1 -0.000006743 -0.000018644 -0.000014157 ------------------------------------------------------------------- Cartesian Forces: Max 0.000476802 RMS 0.000176492 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000414 at pt 23 Maximum DWI gradient std dev = 0.277443592 at pt 272 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31436 NET REACTION COORDINATE UP TO THIS POINT = 11.31477 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.537554 -0.032151 0.280318 2 1 0 -1.770772 0.047538 1.329108 3 6 0 -1.939909 -1.084975 -0.398454 4 1 0 -2.502475 -1.874587 0.062234 5 1 0 -1.719361 -1.204127 -1.443542 6 6 0 -0.725280 1.104895 -0.285602 7 1 0 -0.685249 1.036409 -1.367304 8 1 0 -1.200396 2.048523 -0.033294 9 6 0 1.537648 -0.027253 -0.280319 10 1 0 1.770612 0.053223 -1.329106 11 6 0 1.943346 -1.078823 0.398405 12 1 0 2.508419 -1.866624 -0.062317 13 1 0 1.723178 -1.198723 1.443489 14 6 0 0.721766 1.107181 0.285651 15 1 0 0.681953 1.038521 1.367350 16 1 0 1.193881 2.052325 0.033385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077359 0.000000 3 C 1.315696 2.072597 0.000000 4 H 2.091220 2.415558 1.073407 0.000000 5 H 2.092433 3.042515 1.074732 1.824869 0.000000 6 C 1.507623 2.195073 2.506709 3.486650 2.767780 7 H 2.140771 3.070319 2.648228 3.717497 2.468847 8 H 2.131017 2.487048 3.240220 4.134650 3.582996 9 C 3.125893 3.679877 3.636775 4.455624 3.653249 10 H 3.679877 4.428039 3.991187 4.889944 3.711325 11 C 3.636775 3.991186 3.964175 4.528971 4.101694 12 H 4.455624 4.889944 4.528971 5.012448 4.496755 13 H 3.653249 3.711325 4.101694 4.496755 4.492889 14 C 2.530342 2.902480 3.515403 4.397338 3.780391 15 H 2.693360 2.645632 3.808077 4.508892 4.323990 16 H 3.444816 3.806211 4.455309 5.393007 4.612242 6 7 8 9 10 6 C 0.000000 7 H 1.084607 0.000000 8 H 1.086199 1.751951 0.000000 9 C 2.530342 2.693360 3.444816 0.000000 10 H 2.902480 2.645632 3.806211 1.077359 0.000000 11 C 3.515402 3.808077 4.455308 1.315696 2.072597 12 H 4.397338 4.508892 5.393007 2.091220 2.415558 13 H 3.780391 4.323990 4.612242 2.092433 3.042515 14 C 1.555723 2.171856 2.163921 1.507623 2.195073 15 H 2.171856 3.057381 2.554437 2.140771 3.070319 16 H 2.163921 2.554437 2.395209 2.131017 2.487048 11 12 13 14 15 11 C 0.000000 12 H 1.073407 0.000000 13 H 1.074732 1.824869 0.000000 14 C 2.506709 3.486650 2.767780 0.000000 15 H 2.648228 3.717497 2.468847 1.084607 0.000000 16 H 3.240221 4.134650 3.582996 1.086199 1.751951 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2675166 2.4326138 1.8858966 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.1857521496 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.53D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Transition structures experiment\OTCABTS(f).chk" B after Tr= 0.000000 0.000287 0.000000 Rot= 1.000000 0.000000 -0.000295 0.000000 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722874. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691173598 A.U. after 10 cycles NFock= 10 Conv=0.23D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698782. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.41D-02 3.50D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.27D-04 5.10D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.62D-06 3.88D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.32D-08 3.09D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.72D-10 2.12D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.20D-12 1.44D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.12D-15 8.07D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000103764 -0.000442922 -0.000073643 2 1 0.000082116 -0.000109857 -0.000268829 3 6 -0.000267458 0.000466707 -0.000139224 4 1 -0.000030509 0.000007871 -0.000029856 5 1 -0.000116732 0.000125246 0.000275420 6 6 -0.000024714 -0.000031313 0.000063184 7 1 -0.000013770 0.000005961 0.000030611 8 1 0.000009302 -0.000022430 0.000013259 9 6 0.000105171 -0.000442595 0.000073623 10 1 -0.000081767 -0.000110130 0.000268825 11 6 0.000265974 0.000467549 0.000139245 12 1 0.000030484 0.000007966 0.000029856 13 1 0.000116333 0.000125629 -0.000275416 14 6 0.000024813 -0.000031231 -0.000063185 15 1 0.000013751 0.000006006 -0.000030611 16 1 -0.000009231 -0.000022458 -0.000013260 ------------------------------------------------------------------- Cartesian Forces: Max 0.000467549 RMS 0.000174015 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000450 at pt 23 Maximum DWI gradient std dev = 0.310225620 at pt 269 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31439 NET REACTION COORDINATE UP TO THIS POINT = 11.62916 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.534797 -0.039340 0.280818 2 1 0 -1.745275 0.023158 1.335590 3 6 0 -1.961316 -1.075702 -0.408454 4 1 0 -2.521354 -1.868632 0.049577 5 1 0 -1.764285 -1.177403 -1.460122 6 6 0 -0.726465 1.102165 -0.281796 7 1 0 -0.692194 1.040323 -1.364154 8 1 0 -1.201891 2.043562 -0.021411 9 6 0 1.534914 -0.034450 -0.280820 10 1 0 1.745192 0.028763 -1.335589 11 6 0 1.964724 -1.069484 0.408407 12 1 0 2.527278 -1.860610 -0.049660 13 1 0 1.768017 -1.171856 1.460069 14 6 0 0.722959 1.104455 0.281846 15 1 0 0.688885 1.042456 1.364201 16 1 0 1.195392 2.047370 0.021502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077381 0.000000 3 C 1.315699 2.072645 0.000000 4 H 2.091191 2.415575 1.073393 0.000000 5 H 2.092540 3.042649 1.074788 1.824867 0.000000 6 C 1.507636 2.195032 2.506792 3.486699 2.768022 7 H 2.140464 3.071192 2.646053 3.715707 2.465136 8 H 2.130880 2.493742 3.233627 4.129321 3.572225 9 C 3.120670 3.657285 3.650222 4.463932 3.685350 10 H 3.657286 4.395292 3.977138 4.870545 3.713054 11 C 3.650222 3.977138 4.010124 4.570809 4.172355 12 H 4.463932 4.870545 4.570809 5.049614 4.568773 13 H 3.685350 3.713054 4.172355 4.568773 4.583088 14 C 2.530954 2.893399 3.526320 4.406673 3.798382 15 H 2.699770 2.639113 3.827854 4.528609 4.350012 16 H 3.446089 3.804179 4.461305 5.399079 4.621044 6 7 8 9 10 6 C 0.000000 7 H 1.084665 0.000000 8 H 1.086306 1.751925 0.000000 9 C 2.530954 2.699770 3.446089 0.000000 10 H 2.893399 2.639113 3.804179 1.077381 0.000000 11 C 3.526320 3.827854 4.461305 1.315699 2.072645 12 H 4.406672 4.528609 5.399079 2.091191 2.415575 13 H 3.798382 4.350012 4.621044 2.092540 3.042649 14 C 1.555162 2.171655 2.163085 1.507636 2.195032 15 H 2.171655 3.057990 2.548954 2.140464 3.071192 16 H 2.163085 2.548954 2.397669 2.130880 2.493742 11 12 13 14 15 11 C 0.000000 12 H 1.073393 0.000000 13 H 1.074788 1.824867 0.000000 14 C 2.506792 3.486699 2.768022 0.000000 15 H 2.646053 3.715707 2.465136 1.084665 0.000000 16 H 3.233627 4.129321 3.572225 1.086306 1.751925 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3064040 2.4041988 1.8752150 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.0078073304 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.42D-03 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).chk" B after Tr= 0.000000 0.000299 0.000000 Rot= 1.000000 0.000000 -0.000298 0.000000 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722874. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691256608 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698782. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.42D-02 3.54D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.26D-04 5.33D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.05D-06 4.06D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.41D-08 3.08D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.79D-10 2.09D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.23D-12 1.52D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.23D-15 8.33D-09. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000108524 -0.000437696 -0.000077623 2 1 0.000076775 -0.000105891 -0.000286877 3 6 -0.000226128 0.000456710 -0.000125664 4 1 -0.000026559 0.000007730 -0.000031649 5 1 -0.000106815 0.000120891 0.000294138 6 6 -0.000025059 -0.000022915 0.000061658 7 1 -0.000014003 0.000006011 0.000034796 8 1 0.000011299 -0.000025504 0.000011843 9 6 0.000109915 -0.000437353 0.000077604 10 1 -0.000076439 -0.000106147 0.000286873 11 6 0.000224676 0.000457422 0.000125685 12 1 0.000026534 0.000007813 0.000031650 13 1 0.000106431 0.000121243 -0.000294134 14 6 0.000025132 -0.000022832 -0.000061658 15 1 0.000013984 0.000006057 -0.000034796 16 1 -0.000011217 -0.000025539 -0.000011844 ------------------------------------------------------------------- Cartesian Forces: Max 0.000457422 RMS 0.000171503 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000480 at pt 23 Maximum DWI gradient std dev = 0.338976968 at pt 267 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31440 NET REACTION COORDINATE UP TO THIS POINT = 11.94356 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.531777 -0.046852 0.281004 2 1 0 -1.719318 -0.002347 1.341015 3 6 0 -1.982379 -1.066196 -0.418271 4 1 0 -2.539666 -1.862755 0.036780 5 1 0 -1.809026 -1.149628 -1.475747 6 6 0 -0.727679 1.099505 -0.277864 7 1 0 -0.699347 1.044798 -1.360831 8 1 0 -1.203458 2.038430 -0.008913 9 6 0 1.531918 -0.041972 -0.281006 10 1 0 1.719317 0.003176 -1.341015 11 6 0 1.985757 -1.059911 0.418223 12 1 0 2.545571 -1.854675 -0.036863 13 1 0 1.812670 -1.143940 1.475696 14 6 0 0.724182 1.101799 0.277913 15 1 0 0.696024 1.046955 1.360878 16 1 0 1.196976 2.042243 0.009004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077393 0.000000 3 C 1.315709 2.072695 0.000000 4 H 2.091169 2.415599 1.073380 0.000000 5 H 2.092643 3.042770 1.074834 1.824862 0.000000 6 C 1.507661 2.195039 2.506841 3.486729 2.768182 7 H 2.140155 3.071942 2.644030 3.714022 2.461727 8 H 2.130785 2.500637 3.226918 4.123928 3.561183 9 C 3.114820 3.633601 3.663081 4.471468 3.717017 10 H 3.633601 4.360909 3.962016 4.849634 3.714339 11 C 3.663081 3.962016 4.055350 4.611887 4.242117 12 H 4.471468 4.849634 4.611887 5.085776 4.640043 13 H 3.717017 3.714339 4.242117 4.640043 4.672016 14 C 2.531553 2.884444 3.536998 4.415816 3.815939 15 H 2.706591 2.633496 3.847677 4.548552 4.375693 16 H 3.447374 3.802548 4.466907 5.404837 4.629101 6 7 8 9 10 6 C 0.000000 7 H 1.084718 0.000000 8 H 1.086407 1.751889 0.000000 9 C 2.531553 2.706591 3.447374 0.000000 10 H 2.884444 2.633496 3.802548 1.077393 0.000000 11 C 3.536998 3.847677 4.466907 1.315709 2.072695 12 H 4.415816 4.548552 5.404837 2.091169 2.415599 13 H 3.815939 4.375693 4.629101 2.092643 3.042770 14 C 1.554604 2.171444 2.162254 1.507661 2.195039 15 H 2.171444 3.058556 2.543105 2.140155 3.071942 16 H 2.162254 2.543105 2.400504 2.130785 2.500637 11 12 13 14 15 11 C 0.000000 12 H 1.073380 0.000000 13 H 1.074834 1.824862 0.000000 14 C 2.506841 3.486729 2.768182 0.000000 15 H 2.644030 3.714022 2.461727 1.084718 0.000000 16 H 3.226918 4.123928 3.561183 1.086407 1.751889 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3470413 2.3768836 1.8647587 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.8400901536 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.32D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Transition structures experiment\OTCABTS(f).chk" B after Tr= 0.000000 0.000308 0.000000 Rot= 1.000000 0.000000 -0.000298 0.000000 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722904. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691334084 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698824. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.45D-02 3.57D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.67D-04 5.56D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.51D-06 4.24D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.50D-08 3.07D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.87D-10 2.05D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.26D-12 1.60D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.33D-15 8.47D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000114828 -0.000429755 -0.000082296 2 1 0.000069655 -0.000100171 -0.000300962 3 6 -0.000189113 0.000445676 -0.000110213 4 1 -0.000023366 0.000007854 -0.000032629 5 1 -0.000095729 0.000114750 0.000308815 6 6 -0.000024609 -0.000016802 0.000058416 7 1 -0.000013751 0.000005654 0.000037708 8 1 0.000012807 -0.000027806 0.000010093 9 6 0.000116193 -0.000429393 0.000082277 10 1 -0.000069336 -0.000100405 0.000300958 11 6 0.000187696 0.000446270 0.000110233 12 1 0.000023341 0.000007927 0.000032629 13 1 0.000095364 0.000115067 -0.000308810 14 6 0.000024662 -0.000016721 -0.000058416 15 1 0.000013733 0.000005700 -0.000037708 16 1 -0.000012718 -0.000027846 -0.000010094 ------------------------------------------------------------------- Cartesian Forces: Max 0.000446270 RMS 0.000168696 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000452 at pt 46 Maximum DWI gradient std dev = 0.366238293 at pt 353 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31440 NET REACTION COORDINATE UP TO THIS POINT = 12.25796 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.528591 -0.054628 0.280838 2 1 0 -1.693099 -0.028765 1.345287 3 6 0 -2.003204 -1.056457 -0.427836 4 1 0 -2.557621 -1.856857 0.023938 5 1 0 -1.853596 -1.120952 -1.490291 6 6 0 -0.728894 1.096860 -0.273880 7 1 0 -0.706576 1.049655 -1.357390 8 1 0 -1.205050 2.033112 0.003965 9 6 0 1.528757 -0.049758 -0.280840 10 1 0 1.693181 -0.023326 -1.345289 11 6 0 2.006550 -1.050107 0.427789 12 1 0 2.563508 -1.848720 -0.024021 13 1 0 1.857148 -1.115124 1.490241 14 6 0 0.725406 1.099158 0.273929 15 1 0 0.703238 1.051834 1.357437 16 1 0 1.198584 2.036930 -0.003875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077397 0.000000 3 C 1.315728 2.072748 0.000000 4 H 2.091155 2.415633 1.073367 0.000000 5 H 2.092743 3.042883 1.074873 1.824856 0.000000 6 C 1.507698 2.195091 2.506859 3.486744 2.768267 7 H 2.139846 3.072569 2.642163 3.712445 2.458629 8 H 2.130726 2.507723 3.220084 4.118459 3.549864 9 C 3.108518 3.609029 3.675568 4.478502 3.748405 10 H 3.609029 4.325057 3.946181 4.827623 3.715567 11 C 3.675568 3.946181 4.100032 4.652484 4.311007 12 H 4.478502 4.827623 4.652484 5.121360 4.710668 13 H 3.748405 3.715567 4.311007 4.710668 4.759540 14 C 2.532148 2.875619 3.547459 4.424792 3.833094 15 H 2.713740 2.628739 3.867418 4.568578 4.400904 16 H 3.448647 3.801206 4.472163 5.410308 4.636535 6 7 8 9 10 6 C 0.000000 7 H 1.084767 0.000000 8 H 1.086503 1.751842 0.000000 9 C 2.532148 2.713740 3.448647 0.000000 10 H 2.875619 2.628739 3.801206 1.077397 0.000000 11 C 3.547459 3.867418 4.472163 1.315728 2.072748 12 H 4.424792 4.568578 5.410308 2.091155 2.415633 13 H 3.833094 4.400904 4.636535 2.092743 3.042883 14 C 1.554056 2.171227 2.161437 1.507698 2.195091 15 H 2.171227 3.059063 2.536997 2.139846 3.072569 16 H 2.161437 2.536997 2.403650 2.130726 2.507723 11 12 13 14 15 11 C 0.000000 12 H 1.073367 0.000000 13 H 1.074873 1.824856 0.000000 14 C 2.506859 3.486744 2.768267 0.000000 15 H 2.642163 3.712445 2.458629 1.084767 0.000000 16 H 3.220084 4.118459 3.549864 1.086503 1.751842 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3897479 2.3504400 1.8544201 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.6805348877 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.22D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Transition structures experiment\OTCABTS(f).chk" B after Tr= -0.000001 0.000316 0.000000 Rot= 1.000000 0.000000 -0.000297 0.000000 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722847. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691405819 A.U. after 10 cycles NFock= 10 Conv=0.25D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698750. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.48D-02 3.58D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 8.09D-04 5.78D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.00D-06 4.39D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.60D-08 3.04D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.94D-10 2.24D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.30D-12 1.63D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.44D-15 8.44D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000122550 -0.000419329 -0.000087176 2 1 0.000061095 -0.000093004 -0.000311983 3 6 -0.000152996 0.000433033 -0.000092826 4 1 -0.000020584 0.000008046 -0.000032871 5 1 -0.000083508 0.000107121 0.000320462 6 6 -0.000023514 -0.000012010 0.000053743 7 1 -0.000013102 0.000004994 0.000039578 8 1 0.000013907 -0.000029392 0.000008066 9 6 0.000123881 -0.000418942 0.000087158 10 1 -0.000060799 -0.000093211 0.000311979 11 6 0.000151619 0.000433513 0.000092845 12 1 0.000020558 0.000008110 0.000032871 13 1 0.000083168 0.000107401 -0.000320458 14 6 0.000023552 -0.000011933 -0.000053743 15 1 0.000013086 0.000005038 -0.000039578 16 1 -0.000013814 -0.000029436 -0.000008067 ------------------------------------------------------------------- Cartesian Forces: Max 0.000433513 RMS 0.000165441 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000526 at pt 19 Maximum DWI gradient std dev = 0.394728715 at pt 350 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31440 NET REACTION COORDINATE UP TO THIS POINT = 12.57237 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.525320 -0.062620 0.280296 2 1 0 -1.666780 -0.055930 1.348341 3 6 0 -2.023871 -1.046485 -0.437104 4 1 0 -2.575386 -1.850861 0.011118 5 1 0 -1.897991 -1.091495 -1.503665 6 6 0 -0.730090 1.094184 -0.269902 7 1 0 -0.713782 1.054751 -1.353874 8 1 0 -1.206630 2.027596 0.017044 9 6 0 1.525511 -0.057761 -0.280299 10 1 0 1.666949 -0.050574 -1.348343 11 6 0 2.027186 -1.040069 0.437057 12 1 0 2.581254 -1.842669 -0.011201 13 1 0 1.901449 -1.085526 1.503616 14 6 0 0.726610 1.096486 0.269951 15 1 0 0.710427 1.056953 1.353921 16 1 0 1.200182 2.031420 -0.016954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077392 0.000000 3 C 1.315754 2.072806 0.000000 4 H 2.091149 2.415680 1.073356 0.000000 5 H 2.092841 3.042990 1.074907 1.824848 0.000000 6 C 1.507748 2.195190 2.506849 3.486744 2.768277 7 H 2.139538 3.073074 2.640454 3.710978 2.455842 8 H 2.130696 2.514989 3.213115 4.112902 3.538257 9 C 3.101912 3.583740 3.687856 4.485253 3.779629 10 H 3.583740 4.287876 3.929930 4.804849 3.717047 11 C 3.687856 3.929930 4.144305 4.692812 4.379048 12 H 4.485253 4.804849 4.692812 5.156695 4.780726 13 H 3.779629 3.717047 4.379048 4.780726 4.845567 14 C 2.532750 2.866932 3.557724 4.433625 3.849870 15 H 2.721154 2.624815 3.886980 4.588581 4.425548 16 H 3.449887 3.800069 4.477114 5.415516 4.643445 6 7 8 9 10 6 C 0.000000 7 H 1.084812 0.000000 8 H 1.086594 1.751783 0.000000 9 C 2.532750 2.721154 3.449887 0.000000 10 H 2.866932 2.624815 3.800069 1.077392 0.000000 11 C 3.557724 3.886980 4.477114 1.315754 2.072806 12 H 4.433625 4.588581 5.415516 2.091149 2.415680 13 H 3.849870 4.425548 4.643445 2.092841 3.042990 14 C 1.553519 2.171009 2.160635 1.507748 2.195190 15 H 2.171009 3.059499 2.530711 2.139538 3.073074 16 H 2.160635 2.530711 2.407055 2.130696 2.514989 11 12 13 14 15 11 C 0.000000 12 H 1.073356 0.000000 13 H 1.074907 1.824848 0.000000 14 C 2.506849 3.486744 2.768277 0.000000 15 H 2.640454 3.710978 2.455842 1.084812 0.000000 16 H 3.213115 4.112902 3.538257 1.086594 1.751783 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4347981 2.3246923 1.8441162 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.5274703351 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.13D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Transition structures experiment\OTCABTS(f).chk" B after Tr= -0.000001 0.000324 0.000000 Rot= 1.000000 0.000000 -0.000294 0.000000 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722847. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691471222 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698750. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.50D-02 3.59D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 8.49D-04 5.98D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.51D-06 4.53D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.68D-08 3.01D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.01D-10 2.41D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.34D-12 1.62D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.54D-15 8.31D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000131699 -0.000406221 -0.000091846 2 1 0.000051279 -0.000084524 -0.000320373 3 6 -0.000115272 0.000418043 -0.000073336 4 1 -0.000017952 0.000008181 -0.000032395 5 1 -0.000070116 0.000098124 0.000329611 6 6 -0.000021845 -0.000007870 0.000047688 7 1 -0.000012102 0.000004083 0.000040554 8 1 0.000014662 -0.000030297 0.000005766 9 6 0.000132989 -0.000405805 0.000091828 10 1 -0.000051010 -0.000084700 0.000320369 11 6 0.000113943 0.000418405 0.000073355 12 1 0.000017926 0.000008237 0.000032396 13 1 0.000069804 0.000098362 -0.000329607 14 6 0.000021870 -0.000007798 -0.000047688 15 1 0.000012089 0.000004124 -0.000040553 16 1 -0.000014566 -0.000030343 -0.000005767 ------------------------------------------------------------------- Cartesian Forces: Max 0.000418405 RMS 0.000161639 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000536 at pt 17 Maximum DWI gradient std dev = 0.427583139 at pt 348 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31440 NET REACTION COORDINATE UP TO THIS POINT = 12.88677 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.522037 -0.070785 0.279359 2 1 0 -1.640519 -0.083689 1.350127 3 6 0 -2.044454 -1.036280 -0.446035 4 1 0 -2.593111 -1.844698 -0.001622 5 1 0 -1.942203 -1.061362 -1.515801 6 6 0 -0.731249 1.091435 -0.265980 7 1 0 -0.720875 1.059959 -1.350326 8 1 0 -1.208171 2.021875 0.030162 9 6 0 1.522254 -0.065937 -0.279362 10 1 0 1.640777 -0.078416 -1.350131 11 6 0 2.047736 -1.029799 0.445989 12 1 0 2.598959 -1.836450 0.001540 13 1 0 1.945565 -1.055253 1.515754 14 6 0 0.727777 1.093741 0.266029 15 1 0 0.717504 1.062184 1.350373 16 1 0 1.201741 2.025704 -0.030072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077380 0.000000 3 C 1.315787 2.072870 0.000000 4 H 2.091152 2.415742 1.073344 0.000000 5 H 2.092936 3.043091 1.074935 1.824839 0.000000 6 C 1.507813 2.195335 2.506811 3.486732 2.768212 7 H 2.139233 3.073454 2.638905 3.709623 2.453370 8 H 2.130689 2.522426 3.206001 4.107245 3.526351 9 C 3.095142 3.557905 3.700102 4.491922 3.810789 10 H 3.557905 4.249509 3.913543 4.781635 3.719055 11 C 3.700102 3.913543 4.188289 4.733062 4.446260 12 H 4.491922 4.781635 4.733062 5.192078 4.850282 13 H 3.810789 3.719055 4.446260 4.850282 4.930021 14 C 2.533370 2.858398 3.567813 4.442338 3.866288 15 H 2.728779 2.621697 3.906282 4.608473 4.449544 16 H 3.451084 3.799070 4.481802 5.420491 4.649919 6 7 8 9 10 6 C 0.000000 7 H 1.084852 0.000000 8 H 1.086679 1.751710 0.000000 9 C 2.533370 2.728779 3.451084 0.000000 10 H 2.858398 2.621697 3.799070 1.077380 0.000000 11 C 3.567813 3.906282 4.481802 1.315787 2.072870 12 H 4.442338 4.608473 5.420491 2.091152 2.415742 13 H 3.866288 4.449544 4.649919 2.092936 3.043091 14 C 1.552996 2.170792 2.159852 1.507813 2.195335 15 H 2.170792 3.059855 2.524319 2.139233 3.073454 16 H 2.159852 2.524319 2.410667 2.130689 2.522426 11 12 13 14 15 11 C 0.000000 12 H 1.073344 0.000000 13 H 1.074935 1.824839 0.000000 14 C 2.506811 3.486732 2.768212 0.000000 15 H 2.638905 3.709623 2.453370 1.084852 0.000000 16 H 3.206001 4.107245 3.526351 1.086679 1.751710 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.4824540 2.2994875 1.8337744 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.3793665452 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.05D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Transition structures experiment\OTCABTS(f).chk" B after Tr= -0.000001 0.000330 0.000000 Rot= 1.000000 0.000000 -0.000291 0.000000 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722847. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691529375 A.U. after 10 cycles NFock= 10 Conv=0.25D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698750. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.52D-02 3.58D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 8.87D-04 6.15D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.01D-06 4.65D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.76D-08 3.10D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.08D-10 2.54D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.37D-12 1.61D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.64D-15 8.15D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000142296 -0.000390076 -0.000095945 2 1 0.000040303 -0.000074789 -0.000326125 3 6 -0.000074051 0.000399952 -0.000051540 4 1 -0.000015278 0.000008153 -0.000031158 5 1 -0.000055491 0.000087790 0.000336333 6 6 -0.000019631 -0.000003914 0.000040220 7 1 -0.000010771 0.000002957 0.000040668 8 1 0.000015090 -0.000030487 0.000003198 9 6 0.000143535 -0.000389627 0.000095928 10 1 -0.000040065 -0.000074931 0.000326121 11 6 0.000072780 0.000400184 0.000051557 12 1 0.000015252 0.000008200 0.000031159 13 1 0.000055212 0.000087981 -0.000336329 14 6 0.000019644 -0.000003850 -0.000040220 15 1 0.000010761 0.000002993 -0.000040668 16 1 -0.000014993 -0.000030535 -0.000003199 ------------------------------------------------------------------- Cartesian Forces: Max 0.000400184 RMS 0.000157246 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000531 at pt 15 Maximum DWI gradient std dev = 0.468877142 at pt 344 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31440 NET REACTION COORDINATE UP TO THIS POINT = 13.20117 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.518825 -0.079080 0.278012 2 1 0 -1.614493 -0.111882 1.350615 3 6 0 -2.065027 -1.025840 -0.454593 4 1 0 -2.610955 -1.838292 -0.014218 5 1 0 -1.986217 -1.030665 -1.526648 6 6 0 -0.732354 1.088570 -0.262169 7 1 0 -0.727761 1.065143 -1.346793 8 1 0 -1.209644 2.015942 0.043151 9 6 0 1.519069 -0.074241 -0.278016 10 1 0 1.614840 -0.106692 -1.350620 11 6 0 2.068276 -1.019294 0.454547 12 1 0 2.616782 -1.829988 0.014136 13 1 0 1.989481 -1.024417 1.526602 14 6 0 0.728891 1.090879 0.262217 15 1 0 0.724374 1.067390 1.346841 16 1 0 1.203233 2.019777 -0.043061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077360 0.000000 3 C 1.315828 2.072939 0.000000 4 H 2.091165 2.415822 1.073334 0.000000 5 H 2.093028 3.043186 1.074959 1.824830 0.000000 6 C 1.507892 2.195524 2.506746 3.486709 2.768074 7 H 2.138930 3.073710 2.637520 3.708383 2.451218 8 H 2.130697 2.530020 3.198729 4.101473 3.514135 9 C 3.088364 3.531722 3.712474 4.498729 3.841986 10 H 3.531722 4.210141 3.897321 4.758334 3.721870 11 C 3.712474 3.897321 4.232111 4.773436 4.512668 12 H 4.498729 4.758334 4.773436 5.227820 4.919403 13 H 3.841986 3.721870 4.512668 4.919403 5.012838 14 C 2.534026 2.850034 3.577750 4.450959 3.882370 15 H 2.736554 2.619350 3.925243 4.628162 4.472814 16 H 3.452230 3.798142 4.486275 5.425270 4.656051 6 7 8 9 10 6 C 0.000000 7 H 1.084887 0.000000 8 H 1.086759 1.751620 0.000000 9 C 2.534026 2.736554 3.452230 0.000000 10 H 2.850034 2.619350 3.798142 1.077360 0.000000 11 C 3.577750 3.925243 4.486275 1.315828 2.072939 12 H 4.450959 4.628162 5.425270 2.091165 2.415822 13 H 3.882370 4.472814 4.656051 2.093028 3.043186 14 C 1.552489 2.170579 2.159086 1.507892 2.195524 15 H 2.170579 3.060125 2.517892 2.138930 3.073710 16 H 2.159086 2.517892 2.414420 2.130697 2.530020 11 12 13 14 15 11 C 0.000000 12 H 1.073334 0.000000 13 H 1.074959 1.824830 0.000000 14 C 2.506746 3.486709 2.768074 0.000000 15 H 2.637520 3.708383 2.451218 1.084887 0.000000 16 H 3.198729 4.101473 3.514135 1.086759 1.751620 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.5329977 2.2746704 1.8233214 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.2346062803 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.98D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Transition structures experiment\OTCABTS(f).chk" B after Tr= -0.000001 0.000336 0.000000 Rot= 1.000000 0.000000 -0.000286 0.000000 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722877. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691579100 A.U. after 10 cycles NFock= 10 Conv=0.26D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698792. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.54D-02 3.56D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 9.20D-04 6.26D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.49D-06 4.76D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.83D-08 3.25D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.14D-10 2.64D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.40D-12 1.60D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.74D-15 7.97D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000154244 -0.000370545 -0.000099168 2 1 0.000028256 -0.000063867 -0.000328814 3 6 -0.000027843 0.000378056 -0.000027275 4 1 -0.000012412 0.000007845 -0.000029058 5 1 -0.000039596 0.000076142 0.000340263 6 6 -0.000016899 0.000000214 0.000031349 7 1 -0.000009119 0.000001667 0.000039846 8 1 0.000015156 -0.000029853 0.000000408 9 6 0.000155421 -0.000370058 0.000099152 10 1 -0.000028053 -0.000063971 0.000328811 11 6 0.000026641 0.000378141 0.000027292 12 1 0.000012387 0.000007883 0.000029058 13 1 0.000039354 0.000076282 -0.000340260 14 6 0.000016898 0.000000269 -0.000031349 15 1 0.000009113 0.000001697 -0.000039845 16 1 -0.000015061 -0.000029901 -0.000000409 ------------------------------------------------------------------- Cartesian Forces: Max 0.000378141 RMS 0.000152293 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000504 at pt 17 Maximum DWI gradient std dev = 0.524880068 at pt 511 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31440 NET REACTION COORDINATE UP TO THIS POINT = 13.51558 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001431 Calculation of FORWARD path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -231.619322 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 0.00000 0.00000 2 -0.00121 0.31442 3 -0.00462 0.62877 4 -0.00960 0.94310 5 -0.01546 1.25742 6 -0.02162 1.57172 7 -0.02763 1.88599 8 -0.03321 2.20021 9 -0.03819 2.51433 10 -0.04253 2.82833 11 -0.04627 3.14233 12 -0.04953 3.45645 13 -0.05238 3.77071 14 -0.05490 4.08504 15 -0.05711 4.39941 16 -0.05907 4.71380 17 -0.06079 5.02819 18 -0.06230 5.34259 19 -0.06363 5.65698 20 -0.06481 5.97138 21 -0.06584 6.28577 22 -0.06674 6.60017 23 -0.06754 6.91458 24 -0.06823 7.22900 25 -0.06884 7.54343 26 -0.06936 7.85786 27 -0.06981 8.17227 28 -0.07018 8.48666 29 -0.07050 8.80102 30 -0.07077 9.11532 31 -0.07099 9.42954 32 -0.07117 9.74368 33 -0.07132 10.05778 34 -0.07145 10.37190 35 -0.07156 10.68611 36 -0.07167 11.00041 37 -0.07176 11.31477 38 -0.07185 11.62916 39 -0.07194 11.94356 40 -0.07201 12.25796 41 -0.07208 12.57237 42 -0.07215 12.88677 43 -0.07221 13.20117 44 -0.07226 13.51558 -------------------------------------------------------------------------- Total number of points: 43 Total number of gradient calculations: 44 Total number of Hessian calculations: 44 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.518825 -0.079080 0.278012 2 1 0 -1.614493 -0.111882 1.350615 3 6 0 -2.065027 -1.025840 -0.454593 4 1 0 -2.610955 -1.838292 -0.014218 5 1 0 -1.986217 -1.030665 -1.526648 6 6 0 -0.732354 1.088570 -0.262169 7 1 0 -0.727761 1.065143 -1.346793 8 1 0 -1.209644 2.015942 0.043151 9 6 0 1.519069 -0.074241 -0.278016 10 1 0 1.614840 -0.106692 -1.350620 11 6 0 2.068276 -1.019294 0.454547 12 1 0 2.616782 -1.829988 0.014136 13 1 0 1.989481 -1.024417 1.526602 14 6 0 0.728891 1.090879 0.262217 15 1 0 0.724374 1.067390 1.346841 16 1 0 1.203233 2.019777 -0.043061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077360 0.000000 3 C 1.315828 2.072939 0.000000 4 H 2.091165 2.415822 1.073334 0.000000 5 H 2.093028 3.043186 1.074959 1.824830 0.000000 6 C 1.507892 2.195524 2.506746 3.486709 2.768074 7 H 2.138930 3.073710 2.637520 3.708383 2.451218 8 H 2.130697 2.530020 3.198729 4.101473 3.514135 9 C 3.088364 3.531722 3.712474 4.498729 3.841986 10 H 3.531722 4.210141 3.897321 4.758334 3.721870 11 C 3.712474 3.897321 4.232111 4.773436 4.512668 12 H 4.498729 4.758334 4.773436 5.227820 4.919403 13 H 3.841986 3.721870 4.512668 4.919403 5.012838 14 C 2.534026 2.850034 3.577750 4.450959 3.882370 15 H 2.736554 2.619350 3.925243 4.628162 4.472814 16 H 3.452230 3.798142 4.486275 5.425270 4.656051 6 7 8 9 10 6 C 0.000000 7 H 1.084887 0.000000 8 H 1.086759 1.751620 0.000000 9 C 2.534026 2.736554 3.452230 0.000000 10 H 2.850034 2.619350 3.798142 1.077360 0.000000 11 C 3.577750 3.925243 4.486275 1.315828 2.072939 12 H 4.450959 4.628162 5.425270 2.091165 2.415822 13 H 3.882370 4.472814 4.656051 2.093028 3.043186 14 C 1.552489 2.170579 2.159086 1.507892 2.195524 15 H 2.170579 3.060125 2.517892 2.138930 3.073710 16 H 2.159086 2.517892 2.414420 2.130697 2.530020 11 12 13 14 15 11 C 0.000000 12 H 1.073334 0.000000 13 H 1.074959 1.824830 0.000000 14 C 2.506746 3.486709 2.768074 0.000000 15 H 2.637520 3.708383 2.451218 1.084887 0.000000 16 H 3.198729 4.101473 3.514135 1.086759 1.751620 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.5329977 2.2746704 1.8233214 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.16956 -11.16933 -11.16858 -11.16838 -11.15421 Alpha occ. eigenvalues -- -11.15420 -1.09879 -1.04755 -0.97663 -0.86529 Alpha occ. eigenvalues -- -0.75725 -0.75501 -0.64811 -0.63606 -0.60050 Alpha occ. eigenvalues -- -0.59509 -0.55594 -0.51983 -0.50200 -0.47245 Alpha occ. eigenvalues -- -0.46663 -0.36019 -0.35703 Alpha virt. eigenvalues -- 0.19226 0.19375 0.28429 0.28986 0.30611 Alpha virt. eigenvalues -- 0.32733 0.33149 0.35860 0.36337 0.37605 Alpha virt. eigenvalues -- 0.38446 0.38619 0.43688 0.50319 0.52774 Alpha virt. eigenvalues -- 0.59479 0.61904 0.84927 0.89773 0.93256 Alpha virt. eigenvalues -- 0.94329 0.95039 1.01877 1.02721 1.05434 Alpha virt. eigenvalues -- 1.08895 1.09175 1.11826 1.12264 1.14754 Alpha virt. eigenvalues -- 1.19776 1.22826 1.28142 1.30643 1.34600 Alpha virt. eigenvalues -- 1.34964 1.37097 1.40118 1.40354 1.44198 Alpha virt. eigenvalues -- 1.46272 1.48948 1.62490 1.62995 1.66644 Alpha virt. eigenvalues -- 1.71655 1.77844 1.97616 2.18225 2.27656 Alpha virt. eigenvalues -- 2.48300 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.267893 0.398271 0.548313 -0.051179 -0.054759 0.268841 2 H 0.398271 0.462421 -0.040425 -0.002170 0.002328 -0.041344 3 C 0.548313 -0.040425 5.185865 0.396278 0.399826 -0.078619 4 H -0.051179 -0.002170 0.396278 0.467698 -0.021811 0.002621 5 H -0.054759 0.002328 0.399826 -0.021811 0.471517 -0.002003 6 C 0.268841 -0.041344 -0.078619 0.002621 -0.002003 5.459645 7 H -0.049951 0.002264 0.001887 0.000054 0.002350 0.391173 8 H -0.048456 -0.000441 0.000914 -0.000063 0.000067 0.387636 9 C 0.001076 0.000144 0.000818 0.000007 0.000060 -0.091707 10 H 0.000144 0.000013 0.000025 0.000000 0.000032 -0.000211 11 C 0.000818 0.000025 -0.000011 0.000009 0.000002 0.000743 12 H 0.000007 0.000000 0.000009 0.000000 0.000000 -0.000071 13 H 0.000060 0.000032 0.000002 0.000000 0.000000 -0.000006 14 C -0.091707 -0.000211 0.000743 -0.000071 -0.000006 0.246648 15 H -0.001501 0.001932 0.000117 0.000000 0.000006 -0.041275 16 H 0.003914 -0.000032 -0.000048 0.000001 0.000000 -0.044729 7 8 9 10 11 12 1 C -0.049951 -0.048456 0.001076 0.000144 0.000818 0.000007 2 H 0.002264 -0.000441 0.000144 0.000013 0.000025 0.000000 3 C 0.001887 0.000914 0.000818 0.000025 -0.000011 0.000009 4 H 0.000054 -0.000063 0.000007 0.000000 0.000009 0.000000 5 H 0.002350 0.000067 0.000060 0.000032 0.000002 0.000000 6 C 0.391173 0.387636 -0.091707 -0.000211 0.000743 -0.000071 7 H 0.500307 -0.023299 -0.001501 0.001932 0.000117 0.000000 8 H -0.023299 0.504487 0.003914 -0.000032 -0.000048 0.000001 9 C -0.001501 0.003914 5.267893 0.398271 0.548313 -0.051179 10 H 0.001932 -0.000032 0.398271 0.462421 -0.040425 -0.002170 11 C 0.000117 -0.000048 0.548313 -0.040425 5.185865 0.396278 12 H 0.000000 0.000001 -0.051179 -0.002170 0.396278 0.467698 13 H 0.000006 0.000000 -0.054759 0.002328 0.399826 -0.021811 14 C -0.041275 -0.044729 0.268841 -0.041344 -0.078619 0.002621 15 H 0.002894 -0.000989 -0.049951 0.002264 0.001887 0.000054 16 H -0.000989 -0.001539 -0.048456 -0.000441 0.000914 -0.000063 13 14 15 16 1 C 0.000060 -0.091707 -0.001501 0.003914 2 H 0.000032 -0.000211 0.001932 -0.000032 3 C 0.000002 0.000743 0.000117 -0.000048 4 H 0.000000 -0.000071 0.000000 0.000001 5 H 0.000000 -0.000006 0.000006 0.000000 6 C -0.000006 0.246648 -0.041275 -0.044729 7 H 0.000006 -0.041275 0.002894 -0.000989 8 H 0.000000 -0.044729 -0.000989 -0.001539 9 C -0.054759 0.268841 -0.049951 -0.048456 10 H 0.002328 -0.041344 0.002264 -0.000441 11 C 0.399826 -0.078619 0.001887 0.000914 12 H -0.021811 0.002621 0.000054 -0.000063 13 H 0.471517 -0.002003 0.002350 0.000067 14 C -0.002003 5.459645 0.391173 0.387636 15 H 0.002350 0.391173 0.500307 -0.023299 16 H 0.000067 0.387636 -0.023299 0.504487 Mulliken charges: 1 1 C -0.191786 2 H 0.217193 3 C -0.415693 4 H 0.208625 5 H 0.202392 6 C -0.457341 7 H 0.214033 8 H 0.222577 9 C -0.191786 10 H 0.217193 11 C -0.415693 12 H 0.208625 13 H 0.202392 14 C -0.457341 15 H 0.214033 16 H 0.222577 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.025407 3 C -0.004676 6 C -0.020731 9 C 0.025407 11 C -0.004676 14 C -0.020731 APT charges: 1 1 C -0.480135 2 H 0.423323 3 C -0.903165 4 H 0.595984 5 H 0.394941 6 C -0.914513 7 H 0.382135 8 H 0.501428 9 C -0.480135 10 H 0.423323 11 C -0.903165 12 H 0.595984 13 H 0.394941 14 C -0.914513 15 H 0.382135 16 H 0.501428 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.056811 3 C 0.087760 6 C -0.030949 9 C -0.056811 11 C 0.087760 14 C -0.030949 Electronic spatial extent (au): = 723.7198 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0006 Y= 0.3631 Z= 0.0000 Tot= 0.3631 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.9478 YY= -38.1946 ZZ= -36.3206 XY= -0.0059 XZ= -0.5869 YZ= -0.0010 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1268 YY= 0.6264 ZZ= 2.5004 XY= -0.0059 XZ= -0.5869 YZ= -0.0010 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0366 YYY= 0.6049 ZZZ= -0.0001 XYY= -0.0253 XXY= -7.6830 XXZ= 0.0028 XZZ= 0.0018 YZZ= -1.1667 YYZ= -0.0029 XYZ= -0.9334 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -680.2466 YYYY= -258.7807 ZZZZ= -99.8052 XXXY= -0.4518 XXXZ= -37.9622 YYYX= -0.2161 YYYZ= -0.0565 ZZZX= -28.6434 ZZZY= -0.0475 XXYY= -131.7747 XXZZ= -117.7576 YYZZ= -63.0198 XXYZ= -0.0240 YYXZ= -11.5234 ZZXY= -0.0868 N-N= 2.192346062803D+02 E-N=-9.767304731205D+02 KE= 2.312753246088D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 36.616 -0.025 52.550 4.480 0.007 52.012 This type of calculation cannot be archived. "WOULD YOU TELL ME PLEASE, WHICH WAY I OUGHT TO WALK FROM HERE?" "THAT DEPENDS A GREAT DEAL ON WHERE YOU WANT TO GO," SAID THE CAT. "I DON'T MUCH CARE WHERE -- ", SAID ALICE. "THEN IT DOESN'T MATTER WHICH WAY YOU WALK," SAID THE CAT. -- LEWIS CARROLL Job cpu time: 0 days 0 hours 5 minutes 37.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 22 14:18:59 2016.