Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/87932/Gau-32121.inp" -scrdir="/home/scan-user-1/run/87932/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 32122. 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: ES64L-G09RevD.01 24-Apr-2013 11-Feb-2014 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6498606.cx1b/rwf --------------------------------------------------------------- # irc=(forward,maxpoints=50,calcall) hf/3-21g geom=connectivity --------------------------------------------------------------- 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=2,140=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=2,140=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 0.27755 -1.41242 0. C -0.25667 -0.97721 1.20637 H 1.27954 -1.80418 0. H 0.19913 -1.30074 2.1258 H -1.31735 -0.82315 1.27879 C -0.25667 -0.97721 -1.20637 H -1.31735 -0.82315 -1.27879 H 0.19913 -1.30074 -2.1258 C -0.27755 1.41242 0. C 0.25667 0.97721 1.20637 H -1.27954 1.80418 0. H -0.19913 1.30074 2.1258 H 1.31735 0.82315 1.27879 C 0.25667 0.97721 -1.20637 H 1.31735 0.82315 -1.27879 H -0.19913 1.30074 -2.1258 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 0.277546 -1.412423 0.000000 2 6 0 -0.256674 -0.977210 1.206367 3 1 0 1.279544 -1.804183 0.000000 4 1 0 0.199131 -1.300741 2.125797 5 1 0 -1.317351 -0.823147 1.278788 6 6 0 -0.256674 -0.977210 -1.206367 7 1 0 -1.317351 -0.823147 -1.278788 8 1 0 0.199131 -1.300741 -2.125797 9 6 0 -0.277546 1.412423 0.000000 10 6 0 0.256674 0.977210 1.206367 11 1 0 -1.279544 1.804183 0.000000 12 1 0 -0.199131 1.300741 2.125797 13 1 0 1.317351 0.823147 1.278788 14 6 0 0.256674 0.977210 -1.206367 15 1 0 1.317351 0.823147 -1.278788 16 1 0 -0.199131 1.300741 -2.125797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389288 0.000000 3 H 1.075861 2.121124 0.000000 4 H 2.130172 1.076002 2.437162 0.000000 5 H 2.127496 1.074251 3.056401 1.801454 0.000000 6 C 1.389288 2.412733 2.121124 3.378719 2.706430 7 H 2.127496 2.706430 3.056401 3.757527 2.557576 8 H 2.130172 3.378719 2.437162 4.251593 3.757527 9 C 2.878867 2.676958 3.573664 3.479582 2.777457 10 C 2.676958 2.020714 3.199646 2.457178 2.392506 11 H 3.573664 3.199646 4.423712 4.043024 2.922258 12 H 3.479582 2.457178 4.043024 2.631790 2.545337 13 H 2.777457 2.392506 2.922258 2.545337 3.106756 14 C 2.676958 3.147152 3.199646 4.036791 3.448889 15 H 2.777457 3.448889 2.922258 4.165634 4.024069 16 H 3.479582 4.036791 4.043024 5.000236 4.165634 6 7 8 9 10 6 C 0.000000 7 H 1.074251 0.000000 8 H 1.076002 1.801454 0.000000 9 C 2.676958 2.777457 3.479582 0.000000 10 C 3.147152 3.448889 4.036791 1.389288 0.000000 11 H 3.199646 2.922258 4.043024 1.075861 2.121124 12 H 4.036791 4.165634 5.000236 2.130172 1.076002 13 H 3.448889 4.024069 4.165634 2.127496 1.074251 14 C 2.020714 2.392506 2.457178 1.389288 2.412733 15 H 2.392506 3.106756 2.545337 2.127496 2.706430 16 H 2.457178 2.545337 2.631790 2.130172 3.378719 11 12 13 14 15 11 H 0.000000 12 H 2.437162 0.000000 13 H 3.056401 1.801454 0.000000 14 C 2.121124 3.378719 2.706430 0.000000 15 H 3.056401 3.757527 2.557576 1.074251 0.000000 16 H 2.437162 4.251593 3.757527 1.076002 1.801454 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Rotational constants (GHZ): 4.5895910 4.0334855 2.4711437 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7452157900 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724671. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619322317 A.U. after 10 cycles NFock= 10 Conv=0.55D-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= 6.98D-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= 2.86D-07 1.20D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-09 7.78D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.59D-12 4.89D-07. 29 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.95D-14 2.75D-08. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 299 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.17064 -11.17001 -11.16993 -11.16972 -11.15036 Alpha occ. eigenvalues -- -11.15035 -1.10048 -1.03222 -0.95522 -0.87206 Alpha occ. eigenvalues -- -0.76461 -0.74762 -0.65465 -0.63082 -0.60685 Alpha occ. eigenvalues -- -0.57228 -0.52887 -0.50788 -0.50752 -0.50303 Alpha occ. eigenvalues -- -0.47894 -0.33706 -0.28107 Alpha virt. eigenvalues -- 0.14419 0.20667 0.27998 0.28794 0.30966 Alpha virt. eigenvalues -- 0.32790 0.33101 0.34108 0.37751 0.38026 Alpha virt. eigenvalues -- 0.38457 0.38815 0.41871 0.53031 0.53981 Alpha virt. eigenvalues -- 0.57309 0.57365 0.87995 0.88831 0.89376 Alpha virt. eigenvalues -- 0.93607 0.97941 0.98264 1.06958 1.07132 Alpha virt. eigenvalues -- 1.07486 1.09164 1.12138 1.14688 1.20027 Alpha virt. eigenvalues -- 1.26115 1.28953 1.29578 1.31539 1.33175 Alpha virt. eigenvalues -- 1.34293 1.38372 1.40629 1.41957 1.43376 Alpha virt. eigenvalues -- 1.45969 1.48821 1.61274 1.62748 1.67665 Alpha virt. eigenvalues -- 1.77722 1.95819 2.00058 2.28258 2.30774 Alpha virt. eigenvalues -- 2.75346 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303583 0.438478 0.407694 -0.044488 -0.049698 0.438478 2 C 0.438478 5.372929 -0.042401 0.387631 0.397061 -0.112715 3 H 0.407694 -0.042401 0.468781 -0.002380 0.002274 -0.042401 4 H -0.044488 0.387631 -0.002380 0.471787 -0.024087 0.003382 5 H -0.049698 0.397061 0.002274 -0.024087 0.474377 0.000558 6 C 0.438478 -0.112715 -0.042401 0.003382 0.000558 5.372929 7 H -0.049698 0.000558 0.002274 -0.000042 0.001850 0.397061 8 H -0.044488 0.003382 -0.002380 -0.000062 -0.000042 0.387631 9 C -0.052702 -0.055773 0.000010 0.001084 -0.006376 -0.055773 10 C -0.055773 0.093344 0.000219 -0.010547 -0.020980 -0.018447 11 H 0.000010 0.000219 0.000004 -0.000016 0.000397 0.000219 12 H 0.001084 -0.010547 -0.000016 -0.000291 -0.000563 0.000187 13 H -0.006376 -0.020980 0.000397 -0.000563 0.000957 0.000460 14 C -0.055773 -0.018447 0.000219 0.000187 0.000460 0.093344 15 H -0.006376 0.000460 0.000397 -0.000011 -0.000005 -0.020980 16 H 0.001084 0.000187 -0.000016 0.000000 -0.000011 -0.010547 7 8 9 10 11 12 1 C -0.049698 -0.044488 -0.052702 -0.055773 0.000010 0.001084 2 C 0.000558 0.003382 -0.055773 0.093344 0.000219 -0.010547 3 H 0.002274 -0.002380 0.000010 0.000219 0.000004 -0.000016 4 H -0.000042 -0.000062 0.001084 -0.010547 -0.000016 -0.000291 5 H 0.001850 -0.000042 -0.006376 -0.020980 0.000397 -0.000563 6 C 0.397061 0.387631 -0.055773 -0.018447 0.000219 0.000187 7 H 0.474377 -0.024087 -0.006376 0.000460 0.000397 -0.000011 8 H -0.024087 0.471787 0.001084 0.000187 -0.000016 0.000000 9 C -0.006376 0.001084 5.303583 0.438478 0.407694 -0.044488 10 C 0.000460 0.000187 0.438478 5.372929 -0.042401 0.387631 11 H 0.000397 -0.000016 0.407694 -0.042401 0.468781 -0.002380 12 H -0.000011 0.000000 -0.044488 0.387631 -0.002380 0.471787 13 H -0.000005 -0.000011 -0.049698 0.397061 0.002274 -0.024087 14 C -0.020980 -0.010547 0.438478 -0.112715 -0.042401 0.003382 15 H 0.000957 -0.000563 -0.049698 0.000558 0.002274 -0.000042 16 H -0.000563 -0.000291 -0.044488 0.003382 -0.002380 -0.000062 13 14 15 16 1 C -0.006376 -0.055773 -0.006376 0.001084 2 C -0.020980 -0.018447 0.000460 0.000187 3 H 0.000397 0.000219 0.000397 -0.000016 4 H -0.000563 0.000187 -0.000011 0.000000 5 H 0.000957 0.000460 -0.000005 -0.000011 6 C 0.000460 0.093344 -0.020980 -0.010547 7 H -0.000005 -0.020980 0.000957 -0.000563 8 H -0.000011 -0.010547 -0.000563 -0.000291 9 C -0.049698 0.438478 -0.049698 -0.044488 10 C 0.397061 -0.112715 0.000558 0.003382 11 H 0.002274 -0.042401 0.002274 -0.002380 12 H -0.024087 0.003382 -0.000042 -0.000062 13 H 0.474377 0.000558 0.001850 -0.000042 14 C 0.000558 5.372929 0.397061 0.387631 15 H 0.001850 0.397061 0.474377 -0.024087 16 H -0.000042 0.387631 -0.024087 0.471787 Mulliken charges: 1 1 C -0.225039 2 C -0.433386 3 H 0.207327 4 H 0.218416 5 H 0.223826 6 C -0.433386 7 H 0.223826 8 H 0.218416 9 C -0.225039 10 C -0.433386 11 H 0.207327 12 H 0.218416 13 H 0.223826 14 C -0.433386 15 H 0.223826 16 H 0.218416 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017712 2 C 0.008856 6 C 0.008856 9 C -0.017712 10 C 0.008856 14 C 0.008856 APT charges: 1 1 C -0.373815 2 C -0.980287 3 H 0.467422 4 H 0.531845 5 H 0.401639 6 C -0.980287 7 H 0.401639 8 H 0.531845 9 C -0.373815 10 C -0.980287 11 H 0.467422 12 H 0.531845 13 H 0.401639 14 C -0.980287 15 H 0.401639 16 H 0.531845 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.093607 2 C -0.046803 6 C -0.046803 9 C 0.093607 10 C -0.046803 14 C -0.046803 Electronic spatial extent (au): = 569.9683 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.8764 YY= -44.3767 ZZ= -35.6388 XY= -2.0243 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.0876 YY= -5.4127 ZZ= 3.3252 XY= -2.0243 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -86.4868 YYYY= -404.6967 ZZZZ= -308.3115 XXXY= -2.6489 XXXZ= 0.0000 YYYX= -13.2324 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -73.4665 XXZZ= -68.8252 YYZZ= -111.5102 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -4.0257 N-N= 2.317452157900D+02 E-N=-1.001830478115D+03 KE= 2.312257952254D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 45.877 -7.390 63.857 0.000 0.000 69.210 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 0.000032287 -0.000023752 0.000000000 2 6 -0.000002011 0.000032679 -0.000042691 3 1 0.000002425 0.000004927 0.000000000 4 1 -0.000004082 -0.000016425 -0.000014573 5 1 0.000007623 0.000009250 -0.000025536 6 6 -0.000002011 0.000032679 0.000042691 7 1 0.000007623 0.000009250 0.000025536 8 1 -0.000004082 -0.000016425 0.000014573 9 6 -0.000032287 0.000023752 0.000000000 10 6 0.000002011 -0.000032679 -0.000042691 11 1 -0.000002425 -0.000004927 0.000000000 12 1 0.000004082 0.000016425 -0.000014573 13 1 -0.000007623 -0.000009250 -0.000025536 14 6 0.000002011 -0.000032679 0.000042691 15 1 -0.000007623 -0.000009250 0.000025536 16 1 0.000004082 0.000016425 0.000014573 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042691 RMS 0.000020428 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 0.3144 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 0.277546 -1.412423 0.006945 2 6 0 -0.259893 -0.999985 1.202881 3 1 0 1.279544 -1.804183 0.002881 4 1 0 0.201295 -1.300650 2.126909 5 1 0 -1.314551 -0.812608 1.276388 6 6 0 -0.253454 -0.954435 -1.209852 7 1 0 -1.320150 -0.833686 -1.281188 8 1 0 0.196967 -1.300832 -2.124684 9 6 0 -0.277546 1.412423 0.006945 10 6 0 0.259893 0.999985 1.202881 11 1 0 -1.279544 1.804183 0.002881 12 1 0 -0.201295 1.300650 2.126909 13 1 0 1.314551 0.812608 1.276388 14 6 0 0.253454 0.954435 -1.209852 15 1 0 1.320150 0.833686 -1.281188 16 1 0 -0.196967 1.300832 -2.124684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374484 0.000000 3 H 1.075868 2.111066 0.000000 4 H 2.124277 1.075602 2.434679 0.000000 5 H 2.122741 1.073692 3.055219 1.805369 0.000000 6 C 1.404389 2.413172 2.131402 3.385356 2.706923 7 H 2.132336 2.705993 3.057631 3.761379 2.557669 8 H 2.136069 3.372228 2.439645 4.251595 3.753710 9 C 2.878867 2.692635 3.573667 3.476247 2.763626 10 C 2.692635 2.066412 3.216061 2.479956 2.402035 11 H 3.573667 3.216061 4.423712 4.042816 2.910437 12 H 3.476247 2.479956 4.042816 2.632268 2.535465 13 H 2.763626 2.402035 2.910437 2.535465 3.090874 14 C 2.661427 3.147152 3.183325 4.027667 3.429646 15 H 2.791293 3.468355 2.934081 4.174009 4.024069 16 H 3.482924 4.046037 4.043233 5.000236 4.157272 6 7 8 9 10 6 C 0.000000 7 H 1.075877 0.000000 8 H 1.076934 1.797598 0.000000 9 C 2.661427 2.791293 3.482924 0.000000 10 C 3.147152 3.468355 4.046037 1.374484 0.000000 11 H 3.183325 2.934081 4.043233 1.075868 2.111066 12 H 4.027667 4.174009 5.000236 2.124277 1.075602 13 H 3.429646 4.024069 4.157272 2.122741 1.073692 14 C 1.975030 2.383002 2.434408 1.404389 2.413172 15 H 2.383002 3.122710 2.555229 2.132336 2.705993 16 H 2.434408 2.555229 2.631319 2.136069 3.372228 11 12 13 14 15 11 H 0.000000 12 H 2.434679 0.000000 13 H 3.055219 1.805369 0.000000 14 C 2.131402 3.385356 2.706923 0.000000 15 H 3.057631 3.761379 2.557669 1.075877 0.000000 16 H 2.439645 4.251595 3.753710 1.076934 1.797598 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): 4.5894977 4.0326521 2.4708147 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7440326320 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000012 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724699. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.620547882 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= 3.81D-03 2.13D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.70D-05 1.70D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.76D-07 1.17D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.28D-09 7.21D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.17D-12 4.30D-07. 29 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.76D-14 2.46D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 299 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000384164 -0.000083512 0.003556788 2 6 -0.002194920 -0.012516372 -0.001269127 3 1 -0.000012418 -0.000044928 0.000133429 4 1 0.000006264 -0.000075682 -0.000104598 5 1 0.000504687 0.000501656 -0.000185829 6 6 0.001542070 0.012713376 -0.002296710 7 1 0.000260424 -0.000390359 -0.000041743 8 1 -0.000169723 -0.000011984 0.000207791 9 6 -0.000384164 0.000083512 0.003556788 10 6 0.002194921 0.012516371 -0.001269128 11 1 0.000012418 0.000044928 0.000133429 12 1 -0.000006264 0.000075682 -0.000104598 13 1 -0.000504687 -0.000501656 -0.000185829 14 6 -0.001542070 -0.012713376 -0.002296710 15 1 -0.000260424 0.000390359 -0.000041743 16 1 0.000169723 0.000011984 0.000207791 ------------------------------------------------------------------- Cartesian Forces: Max 0.012713376 RMS 0.003797190 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 = 0.000006103 at pt 1 Maximum DWI gradient std dev = 0.024400121 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 = 0.31435 NET REACTION COORDINATE UP TO THIS POINT = 0.31435 # 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 0.278065 -1.412429 0.013462 2 6 0 -0.263261 -1.022714 1.200119 3 1 0 1.279361 -1.805815 0.005543 4 1 0 0.202161 -1.303232 2.127737 5 1 0 -1.310402 -0.801143 1.273343 6 6 0 -0.250095 -0.931448 -1.213628 7 1 0 -1.321139 -0.841514 -1.282801 8 1 0 0.194158 -1.301416 -2.123257 9 6 0 -0.278065 1.412429 0.013462 10 6 0 0.263261 1.022714 1.200119 11 1 0 -1.279361 1.805815 0.005543 12 1 0 -0.202161 1.303232 2.127737 13 1 0 1.310402 0.801143 1.273343 14 6 0 0.250095 0.931448 -1.213628 15 1 0 1.321139 0.841514 -1.282801 16 1 0 -0.194158 1.301416 -2.123257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.361274 0.000000 3 H 1.075829 2.102366 0.000000 4 H 2.118453 1.075074 2.432418 0.000000 5 H 2.117593 1.072828 3.053450 1.808295 0.000000 6 C 1.419875 2.415507 2.142459 3.392268 2.706706 7 H 2.136281 2.704964 3.058154 3.763695 2.556485 8 H 2.141246 3.366264 2.442104 4.251002 3.748449 9 C 2.879081 2.708929 3.575295 3.474995 2.748257 10 C 2.708929 2.112109 3.234199 2.504842 2.410028 11 H 3.575295 3.234199 4.426164 4.045341 2.899053 12 H 3.474995 2.504842 4.045341 2.637637 2.527168 13 H 2.748257 2.410028 2.899053 2.527168 3.071797 14 C 2.645807 3.147770 3.168339 4.020051 3.409112 15 H 2.801528 3.485766 2.944474 4.181366 4.019603 16 H 3.486190 4.056006 4.044494 5.001221 4.147728 6 7 8 9 10 6 C 0.000000 7 H 1.077037 0.000000 8 H 1.077804 1.792764 0.000000 9 C 2.645807 2.801528 3.486190 0.000000 10 C 3.147770 3.485766 4.056006 1.361274 0.000000 11 H 3.168339 2.944474 4.044494 1.075829 2.102366 12 H 4.020051 4.181366 5.001221 2.118453 1.075074 13 H 3.409112 4.019603 4.147728 2.117593 1.072828 14 C 1.928878 2.370012 2.411688 1.419875 2.415507 15 H 2.370012 3.132765 2.562929 2.136281 2.704964 16 H 2.411688 2.562929 2.631640 2.141246 3.366264 11 12 13 14 15 11 H 0.000000 12 H 2.432418 0.000000 13 H 3.053450 1.808295 0.000000 14 C 2.142459 3.392268 2.706706 0.000000 15 H 3.058154 3.763695 2.556485 1.077037 0.000000 16 H 2.442104 4.251002 3.748449 1.077804 1.792764 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): 4.5877798 4.0303856 2.4692276 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7357846671 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000011 Rot= 1.000000 0.000000 0.000000 0.000051 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724669. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.623969014 A.U. after 10 cycles NFock= 10 Conv=0.70D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=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 1.15D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.54D-03 2.00D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.29D-05 1.48D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.52D-07 1.11D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.19D-09 6.12D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.52D-12 3.72D-07. 29 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.54D-14 2.11D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 299 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000722192 -0.000019902 0.005625582 2 6 -0.003947628 -0.022671067 -0.001893218 3 1 -0.000033205 -0.000165150 0.000213414 4 1 -0.000008910 -0.000351510 -0.000016861 5 1 0.000675952 0.000831034 -0.000262404 6 6 0.003343545 0.022911422 -0.003793752 7 1 0.000222067 -0.000528813 -0.000127103 8 1 -0.000254761 0.000089961 0.000254341 9 6 -0.000722192 0.000019903 0.005625583 10 6 0.003947629 0.022671067 -0.001893219 11 1 0.000033205 0.000165150 0.000213414 12 1 0.000008909 0.000351510 -0.000016861 13 1 -0.000675952 -0.000831034 -0.000262404 14 6 -0.003343546 -0.022911422 -0.003793752 15 1 -0.000222067 0.000528813 -0.000127103 16 1 0.000254761 -0.000089961 0.000254341 ------------------------------------------------------------------- Cartesian Forces: Max 0.022911422 RMS 0.006824333 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 = 0.000017065 at pt 18 Maximum DWI gradient std dev = 0.017226361 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 = 0.31424 NET REACTION COORDINATE UP TO THIS POINT = 0.62860 # 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 0.278774 -1.412372 0.019040 2 6 0 -0.266955 -1.045644 1.198172 3 1 0 1.278974 -1.808315 0.007698 4 1 0 0.202004 -1.309074 2.128578 5 1 0 -1.305820 -0.790865 1.270679 6 6 0 -0.246445 -0.908348 -1.217282 7 1 0 -1.320855 -0.846781 -1.284398 8 1 0 0.191778 -1.300251 -2.121722 9 6 0 -0.278774 1.412372 0.019040 10 6 0 0.266955 1.045644 1.198172 11 1 0 -1.278974 1.808315 0.007698 12 1 0 -0.202004 1.309074 2.128578 13 1 0 1.305820 0.790865 1.270679 14 6 0 0.246445 0.908348 -1.217282 15 1 0 1.320855 0.846781 -1.284398 16 1 0 -0.191778 1.300251 -2.121722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350060 0.000000 3 H 1.075779 2.094944 0.000000 4 H 2.113460 1.074696 2.430481 0.000000 5 H 2.112773 1.072106 3.051473 1.810543 0.000000 6 C 1.434708 2.419440 2.153467 3.399480 2.706663 7 H 2.139546 2.704331 3.058296 3.765796 2.555733 8 H 2.145460 3.361095 2.444290 4.250321 3.743081 9 C 2.879242 2.726231 3.577643 3.476717 2.734168 10 C 2.726231 2.158366 3.253689 2.532700 2.419017 11 H 3.577643 3.253689 4.429798 4.050869 2.889909 12 H 3.476717 2.532700 4.050869 2.649135 2.522725 13 H 2.734168 2.419017 2.889909 2.522725 3.053282 14 C 2.629692 3.148981 3.153879 4.014189 3.389218 15 H 2.808675 3.502223 2.953101 4.189026 4.013692 16 H 3.487492 4.065780 4.044839 5.002868 4.137902 6 7 8 9 10 6 C 0.000000 7 H 1.078263 0.000000 8 H 1.078721 1.787402 0.000000 9 C 2.629692 2.808675 3.487492 0.000000 10 C 3.148981 3.502223 4.065780 1.350060 0.000000 11 H 3.153879 2.953101 4.044839 1.075779 2.094944 12 H 4.014189 4.189026 5.002868 2.113460 1.074696 13 H 3.389218 4.013692 4.137902 2.112773 1.072106 14 C 1.882372 2.354020 2.387239 1.434708 2.419440 15 H 2.354020 3.137958 2.566256 2.139546 2.704331 16 H 2.387239 2.566256 2.628636 2.145460 3.361095 11 12 13 14 15 11 H 0.000000 12 H 2.430481 0.000000 13 H 3.051473 1.810543 0.000000 14 C 2.153467 3.399480 2.706663 0.000000 15 H 3.058296 3.765796 2.555733 1.078263 0.000000 16 H 2.444290 4.250321 3.743081 1.078721 1.787402 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): 4.5845227 4.0263551 2.4663872 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7143827112 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000011 Rot= 1.000000 0.000000 0.000000 0.000071 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724613. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.628961503 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= 6.40D-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= 3.19D-03 1.84D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.79D-05 1.21D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.26D-07 1.03D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.13D-09 5.06D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.16D-12 3.34D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.43D-14 1.98D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-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 0.001192338 0.000088880 0.006007864 2 6 -0.005335166 -0.029227022 -0.001599706 3 1 -0.000057731 -0.000316338 0.000202440 4 1 -0.000128874 -0.000879762 0.000032876 5 1 0.000776744 0.000921336 -0.000297347 6 6 0.004757149 0.029383421 -0.004473549 7 1 0.000300250 -0.000354345 -0.000144429 8 1 -0.000265917 0.000289555 0.000271851 9 6 -0.001192338 -0.000088880 0.006007864 10 6 0.005335166 0.029227022 -0.001599707 11 1 0.000057732 0.000316338 0.000202440 12 1 0.000128874 0.000879762 0.000032877 13 1 -0.000776744 -0.000921336 -0.000297347 14 6 -0.004757149 -0.029383420 -0.004473549 15 1 -0.000300250 0.000354345 -0.000144429 16 1 0.000265917 -0.000289554 0.000271851 ------------------------------------------------------------------- Cartesian Forces: Max 0.029383421 RMS 0.008736266 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 = 0.000017506 at pt 28 Maximum DWI gradient std dev = 0.010882305 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 = 0.31424 NET REACTION COORDINATE UP TO THIS POINT = 0.94284 # 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 0.279732 -1.412225 0.023512 2 6 0 -0.271002 -1.068763 1.196999 3 1 0 1.278400 -1.811787 0.009084 4 1 0 0.200369 -1.319461 2.129393 5 1 0 -1.301092 -0.782392 1.268334 6 6 0 -0.242476 -0.885267 -1.220593 7 1 0 -1.319320 -0.848806 -1.285672 8 1 0 0.189850 -1.296977 -2.120172 9 6 0 -0.279732 1.412225 0.023512 10 6 0 0.271002 1.068763 1.196999 11 1 0 -1.278400 1.811787 0.009084 12 1 0 -0.200369 1.319461 2.129393 13 1 0 1.301092 0.782392 1.268334 14 6 0 0.242476 0.885267 -1.220593 15 1 0 1.319320 0.848806 -1.285672 16 1 0 -0.189850 1.296977 -2.120172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341024 0.000000 3 H 1.075730 2.088988 0.000000 4 H 2.109417 1.074430 2.429042 0.000000 5 H 2.108382 1.071534 3.049450 1.812251 0.000000 6 C 1.448511 2.424713 2.164164 3.406911 2.706660 7 H 2.142048 2.703888 3.058083 3.767445 2.554934 8 H 2.148661 3.356798 2.446161 4.249638 3.737603 9 C 2.879327 2.744531 3.580815 3.482433 2.721966 10 C 2.744531 2.205172 3.274684 2.564753 2.429679 11 H 3.580815 3.274684 4.434807 4.060441 2.883745 12 H 3.482433 2.564753 4.060441 2.669175 2.524044 13 H 2.721966 2.429679 2.883745 2.524044 3.036431 14 C 2.612979 3.150658 3.139959 4.010612 3.370229 15 H 2.811933 3.517079 2.959192 4.197154 4.006284 16 H 3.486498 4.075161 4.043996 5.005679 4.128027 6 7 8 9 10 6 C 0.000000 7 H 1.079424 0.000000 8 H 1.079654 1.781808 0.000000 9 C 2.612979 2.811933 3.486498 0.000000 10 C 3.150658 3.517079 4.075161 1.341024 0.000000 11 H 3.139959 2.959192 4.043996 1.075730 2.088988 12 H 4.010612 4.197154 5.005679 2.109417 1.074430 13 H 3.370229 4.006284 4.128027 2.108382 1.071534 14 C 1.835748 2.334620 2.360975 1.448511 2.424713 15 H 2.334620 3.137563 2.564464 2.142048 2.703888 16 H 2.360975 2.564464 2.621597 2.148661 3.356798 11 12 13 14 15 11 H 0.000000 12 H 2.429042 0.000000 13 H 3.049450 1.812251 0.000000 14 C 2.164164 3.406911 2.706660 0.000000 15 H 3.058083 3.767445 2.554934 1.079424 0.000000 16 H 2.446161 4.249638 3.737603 1.079654 1.781808 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): 4.5803780 4.0201830 2.4624042 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6821053340 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000005 Rot= 1.000000 0.000000 0.000000 0.000098 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724640. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.634827433 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= 6.12D-02 9.55D-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= 2.85D-03 1.67D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.29D-05 9.48D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.02D-07 9.39D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-09 5.33D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.01D-12 2.97D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.38D-14 2.15D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-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 0.001614583 0.000267422 0.005137343 2 6 -0.006268857 -0.032422486 -0.000866879 3 1 -0.000086330 -0.000463861 0.000111819 4 1 -0.000312845 -0.001561916 0.000067837 5 1 0.000795645 0.000773209 -0.000262732 6 6 0.005676165 0.032039849 -0.004328260 7 1 0.000399505 -0.000001607 -0.000120646 8 1 -0.000222867 0.000573523 0.000261518 9 6 -0.001614582 -0.000267422 0.005137343 10 6 0.006268857 0.032422486 -0.000866879 11 1 0.000086330 0.000463861 0.000111819 12 1 0.000312845 0.001561916 0.000067837 13 1 -0.000795645 -0.000773209 -0.000262732 14 6 -0.005676165 -0.032039849 -0.004328260 15 1 -0.000399505 0.000001607 -0.000120646 16 1 0.000222867 -0.000573524 0.000261518 ------------------------------------------------------------------- Cartesian Forces: Max 0.032422486 RMS 0.009579799 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 = 0.000014765 at pt 33 Maximum DWI gradient std dev = 0.007882209 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 = 0.31422 NET REACTION COORDINATE UP TO THIS POINT = 1.25706 # 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 0.280908 -1.411952 0.026859 2 6 0 -0.275385 -1.092129 1.196486 3 1 0 1.277590 -1.816235 0.009452 4 1 0 0.197058 -1.335326 2.130137 5 1 0 -1.296462 -0.776308 1.266577 6 6 0 -0.238252 -0.862536 -1.223419 7 1 0 -1.316756 -0.847524 -1.286548 8 1 0 0.188453 -1.291356 -2.118734 9 6 0 -0.280908 1.411952 0.026859 10 6 0 0.275385 1.092129 1.196486 11 1 0 -1.277590 1.816235 0.009452 12 1 0 -0.197058 1.335326 2.130137 13 1 0 1.296462 0.776308 1.266577 14 6 0 0.238252 0.862536 -1.223419 15 1 0 1.316756 0.847524 -1.286548 16 1 0 -0.188453 1.291356 -2.118734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334082 0.000000 3 H 1.075697 2.084493 0.000000 4 H 2.106343 1.074268 2.428195 0.000000 5 H 2.104529 1.071100 3.047550 1.813516 0.000000 6 C 1.461020 2.431055 2.174233 3.414581 2.706903 7 H 2.143863 2.703653 3.057556 3.768729 2.554199 8 H 2.150968 3.353434 2.447630 4.249108 3.732369 9 C 2.879249 2.763780 3.584747 3.492817 2.712330 10 C 2.763780 2.252628 3.297279 2.601996 2.442677 11 H 3.584747 3.297279 4.441147 4.074829 2.881319 12 H 3.492817 2.601996 4.074829 2.699576 2.532474 13 H 2.712330 2.442677 2.881319 2.532474 3.022230 14 C 2.595826 3.152852 3.126661 4.009818 3.352795 15 H 2.811273 3.530244 2.962560 4.206221 3.998023 16 H 3.483066 4.084023 4.041730 5.010089 4.118647 6 7 8 9 10 6 C 0.000000 7 H 1.080455 0.000000 8 H 1.080533 1.776281 0.000000 9 C 2.595826 2.811273 3.483066 0.000000 10 C 3.152852 3.530244 4.084023 1.334082 0.000000 11 H 3.126661 2.962560 4.041730 1.075697 2.084493 12 H 4.009818 4.206221 5.010089 2.106343 1.074268 13 H 3.352795 3.998023 4.118647 2.104529 1.071100 14 C 1.789673 2.312216 2.333093 1.461020 2.431055 15 H 2.312216 3.131865 2.557423 2.143863 2.703653 16 H 2.333093 2.557423 2.610069 2.150968 3.353434 11 12 13 14 15 11 H 0.000000 12 H 2.428195 0.000000 13 H 3.047550 1.813516 0.000000 14 C 2.174233 3.414581 2.706903 0.000000 15 H 3.057556 3.768729 2.554199 1.080455 0.000000 16 H 2.447630 4.249108 3.732369 1.080533 1.776281 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): 4.5758394 4.0111456 2.4572105 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6369585995 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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: "chk.chk" B after Tr= 0.000000 0.000000 -0.000003 Rot= 1.000000 0.000000 0.000000 0.000126 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724640. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.640979012 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= 5.88D-02 8.58D-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= 2.54D-03 1.50D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.85D-05 8.28D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.80D-07 8.37D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.02D-09 6.30D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.79D-12 2.79D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.30D-14 2.33D-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 0.001872162 0.000473265 0.003719685 2 6 -0.006698858 -0.033095108 -0.000167134 3 1 -0.000118914 -0.000581735 -0.000025669 4 1 -0.000512500 -0.002272245 0.000072240 5 1 0.000741106 0.000470609 -0.000170256 6 6 0.006002971 0.031440439 -0.003580251 7 1 0.000465964 0.000372143 -0.000072252 8 1 -0.000154064 0.000843240 0.000223636 9 6 -0.001872162 -0.000473266 0.003719685 10 6 0.006698858 0.033095108 -0.000167134 11 1 0.000118914 0.000581735 -0.000025669 12 1 0.000512500 0.002272245 0.000072241 13 1 -0.000741106 -0.000470609 -0.000170256 14 6 -0.006002972 -0.031440439 -0.003580251 15 1 -0.000465964 -0.000372143 -0.000072252 16 1 0.000154064 -0.000843240 0.000223636 ------------------------------------------------------------------- Cartesian Forces: Max 0.033095108 RMS 0.009580445 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= -0.0033201645 Current lowest Hessian eigenvalue = 0.0004363045 Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000011629 at pt 45 Maximum DWI gradient std dev = 0.006453548 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 = 0.31420 NET REACTION COORDINATE UP TO THIS POINT = 1.57125 # 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 0.282244 -1.411546 0.029165 2 6 0 -0.280055 -1.115893 1.196436 3 1 0 1.276475 -1.821643 0.008604 4 1 0 0.191979 -1.357426 2.130643 5 1 0 -1.292124 -0.773072 1.265676 6 6 0 -0.233922 -0.840638 -1.225642 7 1 0 -1.313497 -0.843303 -1.286947 8 1 0 0.187556 -1.283576 -2.117494 9 6 0 -0.282244 1.411546 0.029165 10 6 0 0.280055 1.115893 1.196436 11 1 0 -1.276475 1.821643 0.008604 12 1 0 -0.191979 1.357426 2.130643 13 1 0 1.292124 0.773072 1.265676 14 6 0 0.233922 0.840638 -1.225642 15 1 0 1.313497 0.843303 -1.286947 16 1 0 -0.187556 1.283576 -2.117494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.328951 0.000000 3 H 1.075685 2.081301 0.000000 4 H 2.104112 1.074196 2.427896 0.000000 5 H 2.101248 1.070796 3.045888 1.814442 0.000000 6 C 1.472041 2.438104 2.183354 3.422442 2.707586 7 H 2.145097 2.703608 3.056723 3.769708 2.553679 8 H 2.152554 3.350957 2.448582 4.248782 3.727722 9 C 2.878975 2.783967 3.589365 3.508320 2.705804 10 C 2.783967 2.300998 3.321583 2.645337 2.458603 11 H 3.589365 3.321583 4.448717 4.094617 2.883230 12 H 3.508320 2.645337 4.094617 2.741870 2.549021 13 H 2.705804 2.458603 2.883230 2.549021 3.011460 14 C 2.578606 3.155732 3.114164 4.012218 3.337595 15 H 2.807130 3.541898 2.963403 4.216745 3.989713 16 H 3.477434 4.092449 4.038077 5.016534 4.110440 6 7 8 9 10 6 C 0.000000 7 H 1.081317 0.000000 8 H 1.081314 1.771104 0.000000 9 C 2.578606 2.807130 3.477434 0.000000 10 C 3.155732 3.541898 4.092449 1.328951 0.000000 11 H 3.114164 2.963403 4.038077 1.075685 2.081301 12 H 4.012218 4.216745 5.016534 2.104112 1.074196 13 H 3.337595 3.989713 4.110440 2.101248 1.070796 14 C 1.745154 2.287776 2.304308 1.472041 2.438104 15 H 2.287776 3.121815 2.545813 2.145097 2.703608 16 H 2.304308 2.545813 2.594413 2.152554 3.350957 11 12 13 14 15 11 H 0.000000 12 H 2.427896 0.000000 13 H 3.045888 1.814442 0.000000 14 C 2.183354 3.422442 2.707586 0.000000 15 H 3.056723 3.769708 2.553679 1.081317 0.000000 16 H 2.448582 4.248782 3.727722 1.081314 1.771104 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): 4.5715688 3.9980622 2.4506182 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.5742854719 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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: "chk.chk" B after Tr= 0.000000 0.000000 -0.000016 Rot= 1.000000 0.000000 0.000000 0.000153 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724625. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.646986369 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= 5.67D-02 7.71D-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= 2.29D-03 1.35D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.47D-05 7.50D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.62D-07 7.30D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.51D-10 6.62D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.46D-12 2.95D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.13D-14 2.15D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001926005 0.000612297 0.002294345 2 6 -0.006663123 -0.032115799 0.000241579 3 1 -0.000153383 -0.000657789 -0.000173777 4 1 -0.000685420 -0.002895951 0.000033246 5 1 0.000639889 0.000106358 -0.000044074 6 6 0.005705962 0.028309624 -0.002514077 7 1 0.000472035 0.000644057 -0.000011051 8 1 -0.000091712 0.001008039 0.000173809 9 6 -0.001926005 -0.000612297 0.002294345 10 6 0.006663123 0.032115799 0.000241579 11 1 0.000153383 0.000657789 -0.000173777 12 1 0.000685420 0.002895951 0.000033246 13 1 -0.000639889 -0.000106358 -0.000044074 14 6 -0.005705962 -0.028309624 -0.002514077 15 1 -0.000472035 -0.000644057 -0.000011051 16 1 0.000091712 -0.001008039 0.000173809 ------------------------------------------------------------------- Cartesian Forces: Max 0.032115799 RMS 0.008983784 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 = 0.000008715 at pt 33 Maximum DWI gradient std dev = 0.005514949 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 = 0.31417 NET REACTION COORDINATE UP TO THIS POINT = 1.88543 # 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 0.283668 -1.411068 0.030571 2 6 0 -0.284955 -1.140312 1.196621 3 1 0 1.274984 -1.827992 0.006414 4 1 0 0.185145 -1.386354 2.130624 5 1 0 -1.288211 -0.773046 1.265870 6 6 0 -0.229723 -0.820220 -1.227166 7 1 0 -1.309954 -0.836899 -1.286762 8 1 0 0.186997 -1.274271 -2.116461 9 6 0 -0.283668 1.411068 0.030571 10 6 0 0.284955 1.140312 1.196621 11 1 0 -1.274984 1.827992 0.006414 12 1 0 -0.185145 1.386354 2.130624 13 1 0 1.288211 0.773046 1.265870 14 6 0 0.229723 0.820220 -1.227166 15 1 0 1.309954 0.836899 -1.286762 16 1 0 -0.186997 1.274271 -2.116461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.325260 0.000000 3 H 1.075694 2.079161 0.000000 4 H 2.102508 1.074193 2.427975 0.000000 5 H 2.098532 1.070608 3.044521 1.815137 0.000000 6 C 1.481409 2.445456 2.191225 3.430361 2.708847 7 H 2.145849 2.703678 3.055565 3.770378 2.553523 8 H 2.153556 3.349209 2.448861 4.248564 3.723926 9 C 2.878597 2.805212 3.594648 3.529246 2.702855 10 C 2.805212 2.350753 3.347773 2.695619 2.478020 11 H 3.594648 3.347773 4.457416 4.120227 2.889949 12 H 3.529246 2.695619 4.120227 2.797324 2.574405 13 H 2.702855 2.478020 2.889949 2.574405 3.004721 14 C 2.561925 3.159640 3.102792 4.018172 3.325334 15 H 2.800355 3.552505 2.962292 4.229252 3.982250 16 H 3.470204 4.100771 4.033364 5.025450 4.104186 6 7 8 9 10 6 C 0.000000 7 H 1.082003 0.000000 8 H 1.081972 1.766510 0.000000 9 C 2.561925 2.800355 3.470204 0.000000 10 C 3.159640 3.552505 4.100771 1.325260 0.000000 11 H 3.102792 2.962292 4.033364 1.075694 2.079161 12 H 4.018172 4.229252 5.025450 2.102508 1.074193 13 H 3.325334 3.982250 4.104186 2.098532 1.070608 14 C 1.703565 2.262786 2.275865 1.481409 2.445456 15 H 2.262786 3.108942 2.531101 2.145849 2.703678 16 H 2.275865 2.531101 2.575837 2.153556 3.349209 11 12 13 14 15 11 H 0.000000 12 H 2.427975 0.000000 13 H 3.044521 1.815137 0.000000 14 C 2.191225 3.430361 2.708847 0.000000 15 H 3.055565 3.770378 2.553523 1.082003 0.000000 16 H 2.448861 4.248564 3.723926 1.081972 1.766510 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): 4.5682850 3.9791864 2.4422458 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.4826776380 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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: "chk.chk" B after Tr= 0.000000 0.000000 -0.000032 Rot= 1.000000 0.000000 0.000000 0.000176 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724625. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.652560743 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= 5.49D-02 6.98D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.07D-03 1.21D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.16D-05 7.03D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.45D-07 6.29D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.76D-10 6.32D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.10D-12 3.04D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.93D-14 1.84D-08. InvSVY: IOpt=1 It= 1 EMax= 2.22D-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 0.001795532 0.000568669 0.001137905 2 6 -0.006254540 -0.030156289 0.000321764 3 1 -0.000184233 -0.000690126 -0.000302770 4 1 -0.000804298 -0.003348526 -0.000053349 5 1 0.000518461 -0.000250175 0.000088842 6 6 0.004843956 0.023400872 -0.001376813 7 1 0.000415997 0.000755230 0.000055541 8 1 -0.000058052 0.001018017 0.000128880 9 6 -0.001795532 -0.000568669 0.001137905 10 6 0.006254540 0.030156290 0.000321764 11 1 0.000184233 0.000690126 -0.000302770 12 1 0.000804298 0.003348526 -0.000053349 13 1 -0.000518461 0.000250175 0.000088842 14 6 -0.004843956 -0.023400872 -0.001376812 15 1 -0.000415997 -0.000755230 0.000055541 16 1 0.000058052 -0.001018017 0.000128880 ------------------------------------------------------------------- Cartesian Forces: Max 0.030156290 RMS 0.008013097 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 = 0.000006371 at pt 33 Maximum DWI gradient std dev = 0.005025599 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 = 0.31412 NET REACTION COORDINATE UP TO THIS POINT = 2.19955 # 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 0.285102 -1.410689 0.031230 2 6 0 -0.290019 -1.165693 1.196823 3 1 0 1.273078 -1.835262 0.002834 4 1 0 0.176694 -1.422448 2.129690 5 1 0 -1.284819 -0.776575 1.267341 6 6 0 -0.225971 -0.802117 -1.227923 7 1 0 -1.306595 -0.829361 -1.285841 8 1 0 0.186482 -1.264478 -2.115565 9 6 0 -0.285102 1.410689 0.031230 10 6 0 0.290019 1.165693 1.196823 11 1 0 -1.273078 1.835262 0.002834 12 1 0 -0.176694 1.422448 2.129690 13 1 0 1.284819 0.776575 1.267341 14 6 0 0.225971 0.802117 -1.227923 15 1 0 1.306595 0.829361 -1.285841 16 1 0 -0.186482 1.264478 -2.115565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.322647 0.000000 3 H 1.075716 2.077789 0.000000 4 H 2.101291 1.074237 2.428166 0.000000 5 H 2.096360 1.070520 3.043458 1.815714 0.000000 6 C 1.488966 2.452689 2.197567 3.438097 2.710748 7 H 2.146186 2.703732 3.054052 3.770643 2.553820 8 H 2.154027 3.347943 2.448285 4.248204 3.721133 9 C 2.878422 2.827787 3.600685 3.555764 2.703985 10 C 2.827787 2.402458 3.376055 2.753463 2.501499 11 H 3.600685 3.376055 4.467176 4.151871 2.901864 12 H 3.555764 2.753463 4.151871 2.866761 2.609079 13 H 2.703985 2.501499 2.901864 2.609079 3.002553 14 C 2.546659 3.165109 3.093051 4.027987 3.316791 15 H 2.792122 3.562729 2.960071 4.244192 3.976581 16 H 3.462317 4.109545 4.028190 5.037227 4.100768 6 7 8 9 10 6 C 0.000000 7 H 1.082517 0.000000 8 H 1.082499 1.762682 0.000000 9 C 2.546659 2.792122 3.462317 0.000000 10 C 3.165109 3.562729 4.109545 1.322647 0.000000 11 H 3.093051 2.960071 4.028190 1.075716 2.077789 12 H 4.027987 4.244192 5.037227 2.101291 1.074237 13 H 3.316791 3.976581 4.100768 2.096360 1.070520 14 C 1.666679 2.239159 2.249507 1.488966 2.452689 15 H 2.239159 3.095177 2.515404 2.146186 2.703732 16 H 2.249507 2.515404 2.556309 2.154027 3.347943 11 12 13 14 15 11 H 0.000000 12 H 2.428166 0.000000 13 H 3.043458 1.815714 0.000000 14 C 2.197567 3.438097 2.710748 0.000000 15 H 3.054052 3.770643 2.553820 1.082517 0.000000 16 H 2.448285 4.248204 3.721133 1.082499 1.762682 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): 4.5666763 3.9522802 2.4315069 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.3413372668 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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: "chk.chk" B after Tr= 0.000000 0.000000 -0.000050 Rot= 1.000000 0.000000 0.000000 0.000193 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724655. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.657536883 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= 5.35D-02 6.37D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.89D-03 1.08D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.91D-05 7.12D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.31D-07 5.49D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.04D-10 5.66D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.75D-12 2.94D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.73D-14 1.50D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-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 0.001529909 0.000246183 0.000336969 2 6 -0.005583338 -0.027672519 0.000166924 3 1 -0.000204083 -0.000683488 -0.000393061 4 1 -0.000856909 -0.003577510 -0.000179037 5 1 0.000395365 -0.000557225 0.000204535 6 6 0.003590386 0.017573433 -0.000356581 7 1 0.000314181 0.000710814 0.000121866 8 1 -0.000060895 0.000877235 0.000098384 9 6 -0.001529909 -0.000246183 0.000336969 10 6 0.005583337 0.027672519 0.000166924 11 1 0.000204083 0.000683488 -0.000393061 12 1 0.000856909 0.003577510 -0.000179037 13 1 -0.000395365 0.000557225 0.000204535 14 6 -0.003590387 -0.017573433 -0.000356581 15 1 -0.000314181 -0.000710814 0.000121866 16 1 0.000060895 -0.000877236 0.000098385 ------------------------------------------------------------------- Cartesian Forces: Max 0.027672519 RMS 0.006884363 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 = 0.000004340 at pt 33 Maximum DWI gradient std dev = 0.004926749 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 = 0.31402 NET REACTION COORDINATE UP TO THIS POINT = 2.51357 # 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 0.286456 -1.410733 0.031295 2 6 0 -0.295143 -1.192221 1.196855 3 1 0 1.270795 -1.843386 -0.002056 4 1 0 0.166960 -1.465397 2.127423 5 1 0 -1.282040 -0.783976 1.270163 6 6 0 -0.223017 -0.787234 -1.227883 7 1 0 -1.303887 -0.821861 -1.284006 8 1 0 0.185617 -1.255483 -2.114694 9 6 0 -0.286456 1.410733 0.031295 10 6 0 0.295143 1.192221 1.196855 11 1 0 -1.270795 1.843386 -0.002056 12 1 0 -0.166960 1.465397 2.127423 13 1 0 1.282040 0.783976 1.270163 14 6 0 0.223017 0.787234 -1.227883 15 1 0 1.303887 0.821861 -1.284006 16 1 0 -0.185617 1.255483 -2.114694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320809 0.000000 3 H 1.075742 2.076912 0.000000 4 H 2.100244 1.074301 2.428170 0.000000 5 H 2.094708 1.070515 3.042672 1.816268 0.000000 6 C 1.494605 2.459384 2.202176 3.445296 2.713259 7 H 2.146154 2.703590 3.052195 3.770329 2.554543 8 H 2.153958 3.346862 2.446727 4.247348 3.719353 9 C 2.879046 2.852013 3.607691 3.587683 2.709747 10 C 2.852013 2.456420 3.406492 2.818744 2.529473 11 H 3.607691 3.406492 4.477941 4.189256 2.919194 12 H 3.587683 2.818744 4.189256 2.949754 2.652918 13 H 2.709747 2.529473 2.919194 2.652918 3.005491 14 C 2.533893 3.172710 3.085555 4.041729 3.312722 15 H 2.783821 3.573247 2.957707 4.261690 3.973601 16 H 3.454971 4.119417 4.023351 5.052034 4.101071 6 7 8 9 10 6 C 0.000000 7 H 1.082880 0.000000 8 H 1.082899 1.759742 0.000000 9 C 2.533893 2.783821 3.454971 0.000000 10 C 3.172710 3.573247 4.119417 1.320809 0.000000 11 H 3.085555 2.957707 4.023351 1.075742 2.076912 12 H 4.041729 4.261690 5.052034 2.100244 1.074301 13 H 3.312722 3.973601 4.101071 2.094708 1.070515 14 C 1.636428 2.218957 2.227223 1.494605 2.459384 15 H 2.218957 3.082581 2.501185 2.146154 2.703590 16 H 2.227223 2.501185 2.538260 2.153958 3.346862 11 12 13 14 15 11 H 0.000000 12 H 2.428170 0.000000 13 H 3.042672 1.816268 0.000000 14 C 2.202176 3.445296 2.713259 0.000000 15 H 3.052195 3.770329 2.554543 1.082880 0.000000 16 H 2.446727 4.247348 3.719353 1.082899 1.759742 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): 4.5673078 3.9152214 2.4177704 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.1233213539 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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: "chk.chk" B after Tr= 0.000000 0.000000 -0.000066 Rot= 1.000000 0.000000 0.000000 0.000200 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724601. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.661868730 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= 5.25D-02 5.88D-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 9.71D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.70D-05 7.21D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.19D-07 4.85D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.37D-10 4.94D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.41D-12 2.77D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.54D-14 1.37D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001189934 -0.000377030 -0.000129985 2 6 -0.004760987 -0.024973584 -0.000085257 3 1 -0.000206771 -0.000647529 -0.000436339 4 1 -0.000843547 -0.003565702 -0.000320455 5 1 0.000281583 -0.000792816 0.000284907 6 6 0.002231367 0.011869817 0.000423312 7 1 0.000195379 0.000566671 0.000181374 8 1 -0.000093692 0.000643718 0.000082442 9 6 -0.001189934 0.000377030 -0.000129985 10 6 0.004760987 0.024973584 -0.000085257 11 1 0.000206771 0.000647529 -0.000436339 12 1 0.000843547 0.003565702 -0.000320455 13 1 -0.000281583 0.000792816 0.000284907 14 6 -0.002231368 -0.011869817 0.000423312 15 1 -0.000195379 -0.000566671 0.000181374 16 1 0.000093692 -0.000643718 0.000082443 ------------------------------------------------------------------- Cartesian Forces: Max 0.024973584 RMS 0.005808657 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 = 0.000002425 at pt 33 Maximum DWI gradient std dev = 0.005025205 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 = 0.31391 NET REACTION COORDINATE UP TO THIS POINT = 2.82748 # 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 0.287633 -1.411637 0.030925 2 6 0 -0.300159 -1.219755 1.196597 3 1 0 1.268280 -1.852194 -0.007999 4 1 0 0.156556 -1.513694 2.123557 5 1 0 -1.279952 -0.795350 1.274200 6 6 0 -0.221106 -0.776124 -1.227091 7 1 0 -1.302166 -0.815362 -1.281134 8 1 0 0.184014 -1.248377 -2.113749 9 6 0 -0.287633 1.411637 0.030925 10 6 0 0.300159 1.219755 1.196597 11 1 0 -1.268280 1.852194 -0.007999 12 1 0 -0.156556 1.513694 2.123557 13 1 0 1.279952 0.795350 1.274200 14 6 0 0.221106 0.776124 -1.227091 15 1 0 1.302166 0.815362 -1.281134 16 1 0 -0.184014 1.248377 -2.113749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.319511 0.000000 3 H 1.075767 2.076302 0.000000 4 H 2.099215 1.074357 2.427765 0.000000 5 H 2.093530 1.070578 3.042112 1.816860 0.000000 6 C 1.498431 2.465223 2.205081 3.451591 2.716245 7 H 2.145811 2.703091 3.050096 3.769278 2.555509 8 H 2.153374 3.345689 2.444261 4.245693 3.718418 9 C 2.881286 2.878050 3.615933 3.624083 2.720519 10 C 2.878050 2.512289 3.438776 2.889918 2.561918 11 H 3.615933 3.438776 4.489614 4.231181 2.941711 12 H 3.624083 2.889918 4.231181 3.043538 2.704646 13 H 2.720519 2.561918 2.941711 2.704646 3.013875 14 C 2.524545 3.182690 3.080717 4.058851 3.313482 15 H 2.776743 3.584453 2.955990 4.281220 3.973848 16 H 3.449312 4.130807 4.019563 5.069496 4.105619 6 7 8 9 10 6 C 0.000000 7 H 1.083122 0.000000 8 H 1.083193 1.757692 0.000000 9 C 2.524545 2.776743 3.449312 0.000000 10 C 3.182690 3.584453 4.130807 1.319511 0.000000 11 H 3.080717 2.955990 4.019563 1.075767 2.076302 12 H 4.058851 4.281220 5.069496 2.099215 1.074357 13 H 3.313482 3.973848 4.105619 2.093530 1.070578 14 C 1.614008 2.203657 2.210462 1.498431 2.465223 15 H 2.203657 3.072753 2.490489 2.145811 2.703091 16 H 2.210462 2.490489 2.523733 2.153374 3.345689 11 12 13 14 15 11 H 0.000000 12 H 2.427765 0.000000 13 H 3.042112 1.816860 0.000000 14 C 2.205081 3.451591 2.716245 0.000000 15 H 3.050096 3.769278 2.555509 1.083122 0.000000 16 H 2.444261 4.245693 3.718418 1.083193 1.757692 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): 4.5704805 3.8672971 2.4007492 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.8090677535 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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: "chk.chk" B after Tr= 0.000000 0.000000 -0.000080 Rot= 1.000000 0.000000 0.000000 0.000194 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724601. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.665611115 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= 5.17D-02 5.48D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.62D-03 8.72D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.53D-05 7.24D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.09D-07 4.34D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.75D-10 4.31D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.06D-12 2.58D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.37D-14 1.28D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000839444 -0.001196858 -0.000349850 2 6 -0.003900183 -0.022284619 -0.000319637 3 1 -0.000191272 -0.000595440 -0.000437418 4 1 -0.000774714 -0.003344700 -0.000441521 5 1 0.000184381 -0.000948099 0.000321556 6 6 0.001072343 0.007283302 0.000925215 7 1 0.000091083 0.000401922 0.000226927 8 1 -0.000139714 0.000406660 0.000074729 9 6 -0.000839443 0.001196858 -0.000349850 10 6 0.003900183 0.022284619 -0.000319637 11 1 0.000191272 0.000595440 -0.000437418 12 1 0.000774714 0.003344700 -0.000441521 13 1 -0.000184381 0.000948099 0.000321556 14 6 -0.001072343 -0.007283302 0.000925215 15 1 -0.000091083 -0.000401922 0.000226927 16 1 0.000139714 -0.000406660 0.000074729 ------------------------------------------------------------------- Cartesian Forces: Max 0.022284619 RMS 0.004929683 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 = 0.000000847 at pt 33 Maximum DWI gradient std dev = 0.005249207 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 = 0.31390 NET REACTION COORDINATE UP TO THIS POINT = 3.14138 # 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 0.288558 -1.413786 0.030263 2 6 0 -0.304875 -1.247893 1.196016 3 1 0 1.265747 -1.861457 -0.014626 4 1 0 0.146238 -1.564864 2.118139 5 1 0 -1.278577 -0.810405 1.279092 6 6 0 -0.220240 -0.768502 -1.225663 7 1 0 -1.301491 -0.810194 -1.277237 8 1 0 0.181429 -1.243466 -2.112712 9 6 0 -0.288558 1.413786 0.030263 10 6 0 0.304875 1.247893 1.196016 11 1 0 -1.265747 1.861457 -0.014626 12 1 0 -0.146238 1.564864 2.118139 13 1 0 1.278577 0.810405 1.279092 14 6 0 0.220240 0.768502 -1.225663 15 1 0 1.301491 0.810194 -1.277237 16 1 0 -0.181429 1.243466 -2.112712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.318584 0.000000 3 H 1.075790 2.075806 0.000000 4 H 2.098167 1.074377 2.426923 0.000000 5 H 2.092738 1.070697 3.041710 1.817500 0.000000 6 C 1.500872 2.470123 2.206653 3.456807 2.719491 7 H 2.145259 2.702186 3.047958 3.767497 2.556432 8 H 2.152401 3.344278 2.441234 4.243187 3.717996 9 C 2.885866 2.905818 3.625616 3.663418 2.736190 10 C 2.905818 2.569191 3.472317 2.964301 2.598233 11 H 3.625616 3.472317 4.502061 4.275754 2.968622 12 H 3.663418 2.964301 4.275754 3.143365 2.761901 13 H 2.736190 2.598233 2.968622 2.761901 3.027550 14 C 2.518809 3.194703 3.078373 4.078123 3.318613 15 H 2.771584 3.596265 2.955197 4.301639 3.977174 16 H 3.445898 4.143644 4.017067 5.088633 4.114177 6 7 8 9 10 6 C 0.000000 7 H 1.083283 0.000000 8 H 1.083413 1.756358 0.000000 9 C 2.518809 2.771584 3.445898 0.000000 10 C 3.194703 3.596265 4.143644 1.318584 0.000000 11 H 3.078373 2.955197 4.017067 1.075790 2.075806 12 H 4.078123 4.301639 5.088633 2.098167 1.074377 13 H 3.318613 3.977174 4.114177 2.092738 1.070697 14 C 1.598876 2.193309 2.199176 1.500872 2.470123 15 H 2.193309 3.066133 2.483964 2.145259 2.702186 16 H 2.199176 2.483964 2.513264 2.152401 3.344278 11 12 13 14 15 11 H 0.000000 12 H 2.426923 0.000000 13 H 3.041710 1.817500 0.000000 14 C 2.206653 3.456807 2.719491 0.000000 15 H 3.047958 3.767497 2.556432 1.083283 0.000000 16 H 2.441234 4.243187 3.717996 1.083413 1.756358 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): 4.5761539 3.8100396 2.3807919 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.4012285403 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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: "chk.chk" B after Tr= 0.000000 0.000000 -0.000090 Rot= 1.000000 0.000000 0.000000 0.000176 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724517. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.668863883 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= 5.11D-02 5.16D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.51D-03 7.86D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.39D-05 7.22D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.01D-07 4.19D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.19D-10 3.83D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.73D-12 2.47D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.22D-14 1.17D-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 0.000530731 -0.002010863 -0.000435919 2 6 -0.003098616 -0.019754346 -0.000486870 3 1 -0.000163731 -0.000539087 -0.000412526 4 1 -0.000669078 -0.002993722 -0.000511402 5 1 0.000109204 -0.001027043 0.000319552 6 6 0.000269828 0.004245110 0.001203789 7 1 0.000018860 0.000276166 0.000255031 8 1 -0.000182160 0.000234494 0.000068346 9 6 -0.000530731 0.002010862 -0.000435919 10 6 0.003098616 0.019754346 -0.000486870 11 1 0.000163731 0.000539087 -0.000412526 12 1 0.000669078 0.002993722 -0.000511402 13 1 -0.000109204 0.001027043 0.000319552 14 6 -0.000269827 -0.004245110 0.001203789 15 1 -0.000018860 -0.000276166 0.000255031 16 1 0.000182160 -0.000234494 0.000068346 ------------------------------------------------------------------- Cartesian Forces: Max 0.019754346 RMS 0.004260738 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 = 0.000000102 at pt 79 Maximum DWI gradient std dev = 0.005696458 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 = 0.31402 NET REACTION COORDINATE UP TO THIS POINT = 3.45541 # 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 0.289206 -1.417346 0.029398 2 6 0 -0.309161 -1.276266 1.195139 3 1 0 1.263365 -1.870985 -0.021659 4 1 0 0.136625 -1.616589 2.111486 5 1 0 -1.277839 -0.828566 1.284411 6 6 0 -0.220228 -0.763421 -1.223713 7 1 0 -1.301693 -0.806029 -1.272422 8 1 0 0.177805 -1.240222 -2.111631 9 6 0 -0.289206 1.417346 0.029398 10 6 0 0.309161 1.276266 1.195139 11 1 0 -1.263365 1.870985 -0.021659 12 1 0 -0.136625 1.616589 2.111486 13 1 0 1.277839 0.828566 1.284411 14 6 0 0.220228 0.763421 -1.223713 15 1 0 1.301693 0.806029 -1.272422 16 1 0 -0.177805 1.240222 -2.111631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.317914 0.000000 3 H 1.075816 2.075361 0.000000 4 H 2.097157 1.074354 2.425813 0.000000 5 H 2.092211 1.070861 3.041410 1.818170 0.000000 6 C 1.502475 2.474220 2.207415 3.461040 2.722769 7 H 2.144622 2.700944 3.045992 3.765183 2.557043 8 H 2.151230 3.342628 2.438091 4.240055 3.717722 9 C 2.893102 2.935115 3.636785 3.704212 2.756188 10 C 2.935115 2.626356 3.506607 3.039420 2.637585 11 H 3.636785 3.506607 4.515163 4.321279 2.998933 12 H 3.704212 3.039420 4.321279 3.244704 2.822270 13 H 2.756188 2.637585 2.998933 2.822270 3.045911 14 C 2.516106 3.208024 3.077850 4.098169 3.327057 15 H 2.768260 3.608277 2.955043 4.321724 3.982873 16 H 3.444528 4.157487 4.015540 5.108322 4.125901 6 7 8 9 10 6 C 0.000000 7 H 1.083400 0.000000 8 H 1.083591 1.755480 0.000000 9 C 2.516106 2.768260 3.444528 0.000000 10 C 3.208024 3.608277 4.157487 1.317914 0.000000 11 H 3.077850 2.955043 4.015540 1.075816 2.075361 12 H 4.098169 4.321724 5.108322 2.097157 1.074354 13 H 3.327057 3.982873 4.125901 2.092211 1.070861 14 C 1.589102 2.186730 2.191981 1.502475 2.474220 15 H 2.186730 3.062083 2.480834 2.144622 2.700944 16 H 2.191981 2.480834 2.505805 2.151230 3.342628 11 12 13 14 15 11 H 0.000000 12 H 2.425813 0.000000 13 H 3.041410 1.818170 0.000000 14 C 2.207415 3.461040 2.722769 0.000000 15 H 3.045992 3.765183 2.557043 1.083400 0.000000 16 H 2.438091 4.240055 3.717722 1.083591 1.755480 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): 4.5841104 3.7463068 2.3586750 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.9220747702 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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: "chk.chk" B after Tr= 0.000000 0.000000 -0.000101 Rot= 1.000000 0.000000 0.000000 0.000153 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724517. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.671715173 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= 5.06D-02 4.90D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.41D-03 7.42D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.28D-05 7.16D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.39D-08 4.14D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.70D-10 3.83D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.42D-12 2.37D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-14 1.12D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000288387 -0.002640139 -0.000473842 2 6 -0.002408998 -0.017446884 -0.000594087 3 1 -0.000133349 -0.000483670 -0.000379172 4 1 -0.000549021 -0.002600463 -0.000526765 5 1 0.000057166 -0.001044969 0.000293515 6 6 -0.000215696 0.002514728 0.001351109 7 1 -0.000023770 0.000204468 0.000268549 8 1 -0.000213647 0.000139969 0.000060693 9 6 -0.000288387 0.002640139 -0.000473842 10 6 0.002408998 0.017446884 -0.000594087 11 1 0.000133349 0.000483670 -0.000379172 12 1 0.000549021 0.002600463 -0.000526765 13 1 -0.000057166 0.001044969 0.000293515 14 6 0.000215696 -0.002514728 0.001351109 15 1 0.000023770 -0.000204468 0.000268549 16 1 0.000213647 -0.000139969 0.000060693 ------------------------------------------------------------------- Cartesian Forces: Max 0.017446884 RMS 0.003736785 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 = 0.000000456 at pt 70 Maximum DWI gradient std dev = 0.006133397 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 = 0.31416 NET REACTION COORDINATE UP TO THIS POINT = 3.76957 # 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 0.289592 -1.422254 0.028355 2 6 0 -0.312961 -1.304674 1.194000 3 1 0 1.261216 -1.880634 -0.028994 4 1 0 0.128073 -1.667437 2.103957 5 1 0 -1.277614 -0.849234 1.289835 6 6 0 -0.220872 -0.759884 -1.221302 7 1 0 -1.302579 -0.802286 -1.266774 8 1 0 0.173149 -1.237861 -2.110567 9 6 0 -0.289592 1.422254 0.028355 10 6 0 0.312961 1.304674 1.194000 11 1 0 -1.261216 1.880634 -0.028994 12 1 0 -0.128073 1.667437 2.103957 13 1 0 1.277614 0.849234 1.289835 14 6 0 0.220872 0.759884 -1.221302 15 1 0 1.302579 0.802286 -1.266774 16 1 0 -0.173149 1.237861 -2.110567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.317431 0.000000 3 H 1.075851 2.074965 0.000000 4 H 2.096265 1.074304 2.424654 0.000000 5 H 2.091846 1.071058 3.041177 1.818848 0.000000 6 C 1.503645 2.477693 2.207773 3.464500 2.725894 7 H 2.143998 2.699471 3.044335 3.762589 2.557161 8 H 2.150011 3.340798 2.435157 4.236600 3.717321 9 C 2.902874 2.965705 3.649296 3.745498 2.779780 10 C 2.965705 2.683369 3.541339 3.113783 2.679260 11 H 3.649296 3.541339 4.528774 4.366739 3.031791 12 H 3.745498 3.113783 4.366739 3.344696 2.884072 13 H 2.779780 2.679260 3.031791 2.884072 3.068222 14 C 2.515570 3.221966 3.078352 4.117991 3.337743 15 H 2.766239 3.620035 2.954973 4.340601 3.990133 16 H 3.444608 4.171833 4.014393 5.127738 4.139872 6 7 8 9 10 6 C 0.000000 7 H 1.083492 0.000000 8 H 1.083746 1.754846 0.000000 9 C 2.515570 2.766239 3.444608 0.000000 10 C 3.221966 3.620035 4.171833 1.317431 0.000000 11 H 3.078352 2.954973 4.014393 1.075851 2.074965 12 H 4.117991 4.340601 5.127738 2.096265 1.074304 13 H 3.337743 3.990133 4.139872 2.091846 1.071058 14 C 1.582667 2.182509 2.187248 1.503645 2.477693 15 H 2.182509 3.059656 2.479878 2.143998 2.699471 16 H 2.187248 2.479878 2.499824 2.150011 3.340798 11 12 13 14 15 11 H 0.000000 12 H 2.424654 0.000000 13 H 3.041177 1.818848 0.000000 14 C 2.207773 3.464500 2.725894 0.000000 15 H 3.044335 3.762589 2.557161 1.083492 0.000000 16 H 2.435157 4.236600 3.717321 1.083746 1.754846 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): 4.5941799 3.6788409 2.3352093 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.3989459798 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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: "chk.chk" B after Tr= 0.000000 0.000000 -0.000111 Rot= 1.000000 0.000000 0.000000 0.000129 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724457. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.674225946 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= 5.02D-02 4.68D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-03 7.39D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.18D-05 7.07D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.79D-08 4.08D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.28D-10 3.76D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.12D-12 2.28D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.95D-15 1.07D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000111619 -0.003010675 -0.000500345 2 6 -0.001839786 -0.015370484 -0.000662504 3 1 -0.000106076 -0.000428825 -0.000347122 4 1 -0.000432745 -0.002223636 -0.000505979 5 1 0.000024278 -0.001021286 0.000257945 6 6 -0.000503905 0.001605237 0.001431367 7 1 -0.000047914 0.000172741 0.000273651 8 1 -0.000235783 0.000098761 0.000052987 9 6 -0.000111619 0.003010675 -0.000500344 10 6 0.001839786 0.015370484 -0.000662504 11 1 0.000106076 0.000428825 -0.000347122 12 1 0.000432745 0.002223636 -0.000505979 13 1 -0.000024278 0.001021286 0.000257945 14 6 0.000503905 -0.001605237 0.001431367 15 1 0.000047913 -0.000172741 0.000273651 16 1 0.000235783 -0.000098761 0.000052987 ------------------------------------------------------------------- Cartesian Forces: Max 0.015370484 RMS 0.003299437 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 = 0.006331529 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 = 0.31424 NET REACTION COORDINATE UP TO THIS POINT = 4.08381 # 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 0.289747 -1.428299 0.027126 2 6 0 -0.316268 -1.333021 1.192623 3 1 0 1.259325 -1.890245 -0.036643 4 1 0 0.120742 -1.716769 2.095816 5 1 0 -1.277781 -0.871931 1.295189 6 6 0 -0.222060 -0.757195 -1.218449 7 1 0 -1.304037 -0.798463 -1.260300 8 1 0 0.167429 -1.235800 -2.109547 9 6 0 -0.289747 1.428299 0.027126 10 6 0 0.316268 1.333021 1.192623 11 1 0 -1.259325 1.890245 -0.036643 12 1 0 -0.120742 1.716769 2.095816 13 1 0 1.277781 0.871931 1.295189 14 6 0 0.222060 0.757195 -1.218449 15 1 0 1.304037 0.798463 -1.260300 16 1 0 -0.167429 1.235800 -2.109547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.317086 0.000000 3 H 1.075892 2.074629 0.000000 4 H 2.095532 1.074242 2.423602 0.000000 5 H 2.091571 1.071276 3.040994 1.819511 0.000000 6 C 1.504587 2.480669 2.207933 3.467369 2.728752 7 H 2.143433 2.697827 3.043049 3.759893 2.556679 8 H 2.148811 3.338823 2.432584 4.233035 3.716619 9 C 2.914783 2.997328 3.662843 3.786743 2.806287 10 C 2.997328 2.740051 3.576296 3.186723 2.722742 11 H 3.662843 3.576296 4.542654 4.411634 3.066550 12 H 3.786743 3.186723 4.411634 3.442019 2.946372 13 H 2.806287 2.722742 3.066550 2.946372 3.093857 14 C 2.516430 3.236057 3.079208 4.137041 3.349917 15 H 2.764908 3.631176 2.954401 4.357762 3.998314 16 H 3.445548 4.186325 4.013068 5.146433 4.155434 6 7 8 9 10 6 C 0.000000 7 H 1.083572 0.000000 8 H 1.083891 1.754336 0.000000 9 C 2.516430 2.764908 3.445548 0.000000 10 C 3.236057 3.631176 4.186325 1.317086 0.000000 11 H 3.079208 2.954401 4.013068 1.075892 2.074629 12 H 4.137041 4.357762 5.146433 2.095532 1.074242 13 H 3.349917 3.998314 4.155434 2.091571 1.071276 14 C 1.578169 2.179631 2.183819 1.504587 2.480669 15 H 2.179631 3.058139 2.480186 2.143433 2.697827 16 H 2.183819 2.480186 2.494180 2.148811 3.338823 11 12 13 14 15 11 H 0.000000 12 H 2.423602 0.000000 13 H 3.040994 1.819511 0.000000 14 C 2.207933 3.467369 2.728752 0.000000 15 H 3.043049 3.759893 2.556679 1.083572 0.000000 16 H 2.432584 4.233035 3.716619 1.083891 1.754336 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): 4.6062812 3.6096859 2.3110500 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8546630985 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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: "chk.chk" B after Tr= 0.000000 0.000000 -0.000120 Rot= 1.000000 0.000000 0.000000 0.000108 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724429. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.676439642 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= 4.99D-02 4.49D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.25D-03 7.35D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.13D-05 6.96D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.26D-08 4.00D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.91D-10 3.64D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.84D-12 2.20D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.03D-15 1.07D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012119 -0.003137414 -0.000521084 2 6 -0.001378769 -0.013513382 -0.000705006 3 1 -0.000083330 -0.000372848 -0.000318608 4 1 -0.000329757 -0.001888717 -0.000468595 5 1 0.000004630 -0.000973131 0.000221886 6 6 -0.000692253 0.001129416 0.001469220 7 1 -0.000062516 0.000162823 0.000275312 8 1 -0.000252913 0.000083167 0.000046876 9 6 0.000012119 0.003137413 -0.000521084 10 6 0.001378769 0.013513382 -0.000705006 11 1 0.000083330 0.000372848 -0.000318608 12 1 0.000329757 0.001888717 -0.000468595 13 1 -0.000004630 0.000973131 0.000221886 14 6 0.000692253 -0.001129416 0.001469220 15 1 0.000062516 -0.000162823 0.000275312 16 1 0.000252913 -0.000083167 0.000046876 ------------------------------------------------------------------- Cartesian Forces: Max 0.013513382 RMS 0.002918023 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 = 0.000000571 at pt 69 Maximum DWI gradient std dev = 0.006340531 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 = 0.31427 NET REACTION COORDINATE UP TO THIS POINT = 4.39808 # 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 0.289701 -1.435214 0.025700 2 6 0 -0.319092 -1.361263 1.191021 3 1 0 1.257707 -1.899605 -0.044638 4 1 0 0.114693 -1.764397 2.087219 5 1 0 -1.278254 -0.896327 1.300405 6 6 0 -0.223769 -0.754943 -1.215166 7 1 0 -1.306043 -0.794213 -1.252940 8 1 0 0.160537 -1.233751 -2.108570 9 6 0 -0.289701 1.435214 0.025700 10 6 0 0.319092 1.361263 1.191021 11 1 0 -1.257707 1.899605 -0.044638 12 1 0 -0.114693 1.764397 2.087219 13 1 0 1.278254 0.896327 1.300405 14 6 0 0.223769 0.754943 -1.215166 15 1 0 1.306043 0.794213 -1.252940 16 1 0 -0.160537 1.233751 -2.108570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316841 0.000000 3 H 1.075938 2.074358 0.000000 4 H 2.094958 1.074177 2.422720 0.000000 5 H 2.091352 1.071505 3.040856 1.820144 0.000000 6 C 1.505379 2.483233 2.207976 3.469769 2.731304 7 H 2.142942 2.696027 3.042154 3.757181 2.555537 8 H 2.147645 3.336705 2.430424 4.229459 3.715519 9 C 2.928321 3.029706 3.677014 3.827650 2.835170 10 C 3.029706 2.796323 3.611248 3.258021 2.767705 11 H 3.677014 3.611248 4.556458 4.455694 3.102708 12 H 3.827650 3.258021 4.455694 3.536242 3.008721 13 H 2.835170 2.767705 3.102708 3.008721 3.122393 14 C 2.518111 3.250040 3.079901 4.155083 3.363162 15 H 2.763732 3.641440 2.952793 4.372923 4.007004 16 H 3.446911 4.200778 4.011129 5.164231 4.172245 6 7 8 9 10 6 C 0.000000 7 H 1.083644 0.000000 8 H 1.084029 1.753896 0.000000 9 C 2.518111 2.763732 3.446911 0.000000 10 C 3.250040 3.641440 4.200778 1.316841 0.000000 11 H 3.079901 2.952793 4.011129 1.075938 2.074358 12 H 4.155083 4.372923 5.164231 2.094958 1.074177 13 H 3.363162 4.007004 4.172245 2.091352 1.071505 14 C 1.574817 2.177530 2.181072 1.505379 2.483233 15 H 2.177530 3.057137 2.481315 2.142942 2.696027 16 H 2.181072 2.481315 2.488304 2.147645 3.336705 11 12 13 14 15 11 H 0.000000 12 H 2.422720 0.000000 13 H 3.040856 1.820144 0.000000 14 C 2.207976 3.469769 2.731304 0.000000 15 H 3.042154 3.757181 2.555537 1.083644 0.000000 16 H 2.430424 4.229459 3.715519 1.084029 1.753896 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): 4.6203461 3.5402340 2.2866735 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.3052629542 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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: "chk.chk" B after Tr= 0.000000 0.000000 -0.000124 Rot= 1.000000 0.000000 0.000000 0.000091 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724289. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.678391087 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= 4.96D-02 4.32D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.19D-03 7.32D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.11D-05 6.85D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.78D-08 3.89D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.58D-10 3.50D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.59D-12 2.13D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.22D-15 1.05D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000097482 -0.003075267 -0.000532120 2 6 -0.001009196 -0.011859769 -0.000727093 3 1 -0.000064374 -0.000315133 -0.000292645 4 1 -0.000242568 -0.001600609 -0.000426404 5 1 -0.000006829 -0.000913045 0.000189231 6 6 -0.000832493 0.000867448 0.001470443 7 1 -0.000072026 0.000162772 0.000275695 8 1 -0.000267838 0.000076442 0.000042893 9 6 0.000097482 0.003075267 -0.000532120 10 6 0.001009196 0.011859769 -0.000727093 11 1 0.000064374 0.000315133 -0.000292645 12 1 0.000242568 0.001600609 -0.000426404 13 1 0.000006829 0.000913045 0.000189231 14 6 0.000832494 -0.000867448 0.001470443 15 1 0.000072026 -0.000162771 0.000275695 16 1 0.000267838 -0.000076442 0.000042893 ------------------------------------------------------------------- Cartesian Forces: Max 0.011859769 RMS 0.002578818 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 = 0.000000547 at pt 68 Maximum DWI gradient std dev = 0.006285307 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 = 0.31429 NET REACTION COORDINATE UP TO THIS POINT = 4.71237 # 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 0.289477 -1.442730 0.024074 2 6 0 -0.321453 -1.389374 1.189205 3 1 0 1.256389 -1.908447 -0.052994 4 1 0 0.109956 -1.810327 2.078252 5 1 0 -1.278989 -0.922225 1.305474 6 6 0 -0.226027 -0.752902 -1.211473 7 1 0 -1.308620 -0.789302 -1.244602 8 1 0 0.152319 -1.231627 -2.107625 9 6 0 -0.289477 1.442730 0.024074 10 6 0 0.321453 1.389374 1.189205 11 1 0 -1.256389 1.908447 -0.052994 12 1 0 -0.109956 1.810327 2.078252 13 1 0 1.278989 0.922225 1.305474 14 6 0 0.226027 0.752902 -1.211473 15 1 0 1.308620 0.789302 -1.244602 16 1 0 -0.152319 1.231627 -2.107625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316667 0.000000 3 H 1.075988 2.074146 0.000000 4 H 2.094518 1.074114 2.422013 0.000000 5 H 2.091171 1.071738 3.040758 1.820736 0.000000 6 C 1.506049 2.485450 2.207921 3.471790 2.733573 7 H 2.142527 2.694068 3.041658 3.754492 2.553710 8 H 2.146512 3.334431 2.428696 4.225903 3.713975 9 C 2.942970 3.062576 3.691345 3.868020 2.866031 10 C 3.062576 2.852152 3.645928 3.327646 2.813970 11 H 3.691345 3.645928 4.569763 4.498710 3.139849 12 H 3.868020 3.327646 4.498710 3.627326 3.070939 13 H 2.866031 2.813970 3.139849 3.070939 3.153609 14 C 2.520200 3.263792 3.080016 4.172039 3.377299 15 H 2.762274 3.650642 2.949661 4.385912 4.015960 16 H 3.448407 4.215132 4.008245 5.181104 4.190192 6 7 8 9 10 6 C 0.000000 7 H 1.083712 0.000000 8 H 1.084163 1.753512 0.000000 9 C 2.520200 2.762274 3.448407 0.000000 10 C 3.263792 3.650642 4.215132 1.316667 0.000000 11 H 3.080016 2.949661 4.008245 1.075988 2.074146 12 H 4.172039 4.385912 5.181104 2.094518 1.074114 13 H 3.377299 4.015960 4.190192 2.091171 1.071738 14 C 1.572196 2.175921 2.178733 1.506049 2.485450 15 H 2.175921 3.056458 2.483141 2.142527 2.694068 16 H 2.178733 2.483141 2.482020 2.146512 3.334431 11 12 13 14 15 11 H 0.000000 12 H 2.422013 0.000000 13 H 3.040758 1.820736 0.000000 14 C 2.207921 3.471790 2.733573 0.000000 15 H 3.041658 3.754492 2.553710 1.083712 0.000000 16 H 2.428696 4.225903 3.713975 1.084163 1.753512 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): 4.6362665 3.4714262 2.2624160 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7612347309 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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: "chk.chk" B after Tr= 0.000000 0.000000 -0.000121 Rot= 1.000000 0.000000 0.000000 0.000075 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724259. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.680110270 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= 4.94D-02 4.17D-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= 1.13D-03 7.28D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.09D-05 6.73D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.35D-08 3.76D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.28D-10 3.35D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.36D-12 2.06D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.50D-15 1.01D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000157037 -0.002884692 -0.000530268 2 6 -0.000715524 -0.010393022 -0.000732489 3 1 -0.000048343 -0.000256525 -0.000267918 4 1 -0.000170277 -0.001355591 -0.000384674 5 1 -0.000013453 -0.000849046 0.000160836 6 6 -0.000944517 0.000713242 0.001438645 7 1 -0.000077875 0.000166361 0.000274956 8 1 -0.000281084 0.000071708 0.000040914 9 6 0.000157037 0.002884692 -0.000530268 10 6 0.000715524 0.010393022 -0.000732489 11 1 0.000048343 0.000256525 -0.000267918 12 1 0.000170277 0.001355591 -0.000384674 13 1 0.000013453 0.000849046 0.000160836 14 6 0.000944517 -0.000713242 0.001438645 15 1 0.000077875 -0.000166361 0.000274956 16 1 0.000281084 -0.000071708 0.000040914 ------------------------------------------------------------------- Cartesian Forces: Max 0.010393022 RMS 0.002275392 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 = 0.000000510 at pt 68 Maximum DWI gradient std dev = 0.006254938 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 = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 5.02667 # 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 0.289088 -1.450598 0.022253 2 6 0 -0.323375 -1.417340 1.187186 3 1 0 1.255408 -1.916477 -0.061698 4 1 0 0.106549 -1.854618 2.068969 5 1 0 -1.279977 -0.949527 1.310405 6 6 0 -0.228877 -0.750936 -1.207405 7 1 0 -1.311804 -0.783563 -1.235202 8 1 0 0.142616 -1.229431 -2.106698 9 6 0 -0.289088 1.450598 0.022253 10 6 0 0.323375 1.417340 1.187186 11 1 0 -1.255408 1.916477 -0.061698 12 1 0 -0.106549 1.854618 2.068969 13 1 0 1.279977 0.949527 1.310405 14 6 0 0.228877 0.750936 -1.207405 15 1 0 1.311804 0.783563 -1.235202 16 1 0 -0.142616 1.229431 -2.106698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316544 0.000000 3 H 1.076041 2.073982 0.000000 4 H 2.094182 1.074052 2.421455 0.000000 5 H 2.091023 1.071970 3.040697 1.821281 0.000000 6 C 1.506609 2.487386 2.207765 3.473506 2.735620 7 H 2.142192 2.691957 3.041576 3.751857 2.551210 8 H 2.145414 3.331986 2.427419 4.222363 3.711968 9 C 2.958247 3.095692 3.705362 3.907688 2.898585 10 C 3.095692 2.907523 3.680045 3.395624 2.861464 11 H 3.705362 3.680045 4.582109 4.540465 3.177616 12 H 3.907688 3.395624 4.540465 3.715353 3.132983 13 H 2.898585 2.861464 3.177616 3.132983 3.187439 14 C 2.522387 3.277265 3.079205 4.187899 3.392282 15 H 2.760183 3.658653 2.944572 4.396610 4.025052 16 H 3.449834 4.229390 4.004151 5.197079 4.209280 6 7 8 9 10 6 C 0.000000 7 H 1.083775 0.000000 8 H 1.084293 1.753180 0.000000 9 C 2.522387 2.760183 3.449834 0.000000 10 C 3.277265 3.658653 4.229390 1.316544 0.000000 11 H 3.079205 2.944572 4.004151 1.076041 2.073982 12 H 4.187899 4.396610 5.197079 2.094182 1.074052 13 H 3.392282 4.025052 4.209280 2.091023 1.071970 14 C 1.570083 2.174662 2.176700 1.506609 2.487386 15 H 2.174662 3.056010 2.485689 2.142192 2.691957 16 H 2.176700 2.485689 2.475350 2.145414 3.331986 11 12 13 14 15 11 H 0.000000 12 H 2.421455 0.000000 13 H 3.040697 1.821281 0.000000 14 C 2.207765 3.473506 2.735620 0.000000 15 H 3.041576 3.751857 2.551210 1.083775 0.000000 16 H 2.427419 4.222363 3.711968 1.084293 1.753180 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): 4.6538970 3.4039173 2.2385197 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.2294774389 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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: "chk.chk" B after Tr= 0.000000 0.000000 -0.000111 Rot= 1.000000 0.000000 0.000000 0.000060 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724231. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.681623812 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= 4.91D-02 4.03D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.07D-03 7.25D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-05 6.60D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.95D-08 3.60D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.02D-10 3.20D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.15D-12 1.99D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.87D-15 1.00D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000199781 -0.002617426 -0.000515034 2 6 -0.000484813 -0.009096052 -0.000725394 3 1 -0.000034932 -0.000198854 -0.000243626 4 1 -0.000111131 -0.001147834 -0.000345402 5 1 -0.000017051 -0.000785602 0.000136220 6 6 -0.001032657 0.000617188 0.001380013 7 1 -0.000080132 0.000170387 0.000272473 8 1 -0.000291806 0.000067206 0.000040751 9 6 0.000199781 0.002617426 -0.000515034 10 6 0.000484813 0.009096052 -0.000725394 11 1 0.000034932 0.000198854 -0.000243626 12 1 0.000111131 0.001147834 -0.000345402 13 1 0.000017051 0.000785602 0.000136220 14 6 0.001032657 -0.000617188 0.001380013 15 1 0.000080132 -0.000170387 0.000272473 16 1 0.000291806 -0.000067206 0.000040751 ------------------------------------------------------------------- Cartesian Forces: Max 0.009096052 RMS 0.002004095 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 = 0.006311756 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 = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 5.34097 # 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 0.288541 -1.458595 0.020251 2 6 0 -0.324884 -1.445144 1.184974 3 1 0 1.254802 -1.923408 -0.070706 4 1 0 0.104483 -1.897336 2.059403 5 1 0 -1.281230 -0.978185 1.315206 6 6 0 -0.232357 -0.748956 -1.202995 7 1 0 -1.315616 -0.776882 -1.224684 8 1 0 0.131304 -1.227195 -2.105771 9 6 0 -0.288541 1.458595 0.020251 10 6 0 0.324884 1.445144 1.184974 11 1 0 -1.254802 1.923408 -0.070706 12 1 0 -0.104483 1.897336 2.059403 13 1 0 1.281230 0.978185 1.315206 14 6 0 0.232357 0.748956 -1.202995 15 1 0 1.315616 0.776882 -1.224684 16 1 0 -0.131304 1.227195 -2.105771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316454 0.000000 3 H 1.076096 2.073855 0.000000 4 H 2.093923 1.073993 2.421008 0.000000 5 H 2.090905 1.072198 3.040667 1.821777 0.000000 6 C 1.507068 2.489103 2.207500 3.474980 2.737521 7 H 2.141942 2.689716 3.041913 3.749310 2.548086 8 H 2.144351 3.329356 2.426612 4.218825 3.709494 9 C 2.973723 3.128834 3.718619 3.946503 2.932617 10 C 3.128834 2.962425 3.713303 3.461990 2.910169 11 H 3.718619 3.713303 4.593049 4.580732 3.215695 12 H 3.946503 3.461990 4.580732 3.800421 3.194869 13 H 2.932617 2.910169 3.215695 3.194869 3.223909 14 C 2.524435 3.290439 3.077174 4.202673 3.408123 15 H 2.757192 3.665391 2.937163 4.404942 4.034218 16 H 3.451045 4.243568 3.998634 5.212194 4.229552 6 7 8 9 10 6 C 0.000000 7 H 1.083836 0.000000 8 H 1.084419 1.752905 0.000000 9 C 2.524435 2.757192 3.451045 0.000000 10 C 3.290439 3.665391 4.243568 1.316454 0.000000 11 H 3.077174 2.937163 3.998634 1.076096 2.073855 12 H 4.202673 4.404942 5.212194 2.093923 1.073993 13 H 3.408123 4.034218 4.229552 2.090905 1.072198 14 C 1.568344 2.173678 2.174946 1.507068 2.489103 15 H 2.173678 3.055743 2.489023 2.141942 2.689716 16 H 2.174946 2.489023 2.468398 2.144351 3.329356 11 12 13 14 15 11 H 0.000000 12 H 2.421008 0.000000 13 H 3.040667 1.821777 0.000000 14 C 2.207500 3.474980 2.737521 0.000000 15 H 3.041913 3.749310 2.548086 1.083836 0.000000 16 H 2.426612 4.218825 3.709494 1.084419 1.752905 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): 4.6730822 3.3381721 2.2151654 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.7147579163 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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: "chk.chk" B after Tr= 0.000000 0.000000 -0.000095 Rot= 1.000000 0.000000 0.000000 0.000045 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724231. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.682955622 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= 4.89D-02 3.91D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.03D-03 7.22D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.07D-05 6.48D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.60D-08 3.42D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.79D-10 3.05D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.96D-12 1.93D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.31D-15 9.92D-09. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000231074 -0.002313702 -0.000487541 2 6 -0.000306773 -0.007951861 -0.000710121 3 1 -0.000024310 -0.000144351 -0.000219435 4 1 -0.000063652 -0.000971820 -0.000309339 5 1 -0.000018361 -0.000724736 0.000114517 6 6 -0.001095236 0.000554017 0.001302080 7 1 -0.000078495 0.000172956 0.000267560 8 1 -0.000298729 0.000063023 0.000042280 9 6 0.000231074 0.002313702 -0.000487541 10 6 0.000306773 0.007951861 -0.000710121 11 1 0.000024310 0.000144351 -0.000219435 12 1 0.000063652 0.000971820 -0.000309339 13 1 0.000018361 0.000724736 0.000114517 14 6 0.001095236 -0.000554017 0.001302080 15 1 0.000078495 -0.000172956 0.000267560 16 1 0.000298729 -0.000063023 0.000042280 ------------------------------------------------------------------- Cartesian Forces: Max 0.007951861 RMS 0.001762240 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 = 0.000000421 at pt 68 Maximum DWI gradient std dev = 0.006523724 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 = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 5.65526 # 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 0.287835 -1.466538 0.018091 2 6 0 -0.326014 -1.472770 1.182574 3 1 0 1.254596 -1.928999 -0.079951 4 1 0 0.103744 -1.938544 2.049583 5 1 0 -1.282769 -1.008169 1.319866 6 6 0 -0.236485 -0.746901 -1.198283 7 1 0 -1.320048 -0.769201 -1.213031 8 1 0 0.118329 -1.224945 -2.104820 9 6 0 -0.287835 1.466538 0.018091 10 6 0 0.326014 1.472770 1.182574 11 1 0 -1.254596 1.928999 -0.079951 12 1 0 -0.103744 1.938544 2.049583 13 1 0 1.282769 1.008169 1.319866 14 6 0 0.236485 0.746901 -1.198283 15 1 0 1.320048 0.769201 -1.213031 16 1 0 -0.118329 1.224945 -2.104820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316385 0.000000 3 H 1.076155 2.073751 0.000000 4 H 2.093714 1.073938 2.420633 0.000000 5 H 2.090818 1.072419 3.040664 1.822224 0.000000 6 C 1.507433 2.490659 2.207113 3.476263 2.739352 7 H 2.141782 2.687385 3.042663 3.746892 2.544419 8 H 2.143327 3.326532 2.426292 4.215270 3.706555 9 C 2.989034 3.161804 3.730734 3.984328 2.967943 10 C 3.161804 3.016843 3.745432 3.526778 2.960083 11 H 3.730734 3.745432 4.602195 4.619295 3.253804 12 H 3.984328 3.526778 4.619295 3.882635 3.256640 13 H 2.967943 2.960083 3.253804 3.256640 3.263068 14 C 2.526165 3.303305 3.073704 4.216380 3.424833 15 H 2.753117 3.670814 2.927190 4.410888 4.043424 16 H 3.451927 4.257670 3.991539 5.226475 4.251023 6 7 8 9 10 6 C 0.000000 7 H 1.083893 0.000000 8 H 1.084541 1.752689 0.000000 9 C 2.526165 2.753117 3.451927 0.000000 10 C 3.303305 3.670814 4.257670 1.316385 0.000000 11 H 3.073704 2.927190 3.991539 1.076155 2.073751 12 H 4.216380 4.410888 5.226475 2.093714 1.073938 13 H 3.424833 4.043424 4.251023 2.090818 1.072419 14 C 1.566890 2.172919 2.173464 1.507433 2.490659 15 H 2.172919 3.055617 2.493198 2.141782 2.687385 16 H 2.173464 2.493198 2.461295 2.143327 3.326532 11 12 13 14 15 11 H 0.000000 12 H 2.420633 0.000000 13 H 3.040664 1.822224 0.000000 14 C 2.207113 3.476263 2.739352 0.000000 15 H 3.042663 3.746892 2.544419 1.083893 0.000000 16 H 2.426292 4.215270 3.706555 1.084541 1.752689 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): 4.6936829 3.2745092 2.1924861 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.2204378110 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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: "chk.chk" B after Tr= 0.000000 0.000000 -0.000073 Rot= 1.000000 0.000000 0.000000 0.000029 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724171. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.684127140 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= 4.87D-02 3.79D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 9.83D-04 7.18D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.06D-05 6.37D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.27D-08 3.22D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.58D-10 2.91D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.80D-12 1.87D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.83D-15 9.74D-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 -0.000253485 -0.002003389 -0.000449445 2 6 -0.000173329 -0.006944102 -0.000690265 3 1 -0.000016803 -0.000095162 -0.000195282 4 1 -0.000026822 -0.000822830 -0.000276804 5 1 -0.000017579 -0.000666975 0.000094900 6 6 -0.001128983 0.000508978 0.001211879 7 1 -0.000072790 0.000172804 0.000259688 8 1 -0.000300637 0.000059606 0.000045329 9 6 0.000253485 0.002003389 -0.000449445 10 6 0.000173329 0.006944102 -0.000690265 11 1 0.000016803 0.000095162 -0.000195282 12 1 0.000026822 0.000822830 -0.000276804 13 1 0.000017579 0.000666975 0.000094900 14 6 0.001128983 -0.000508978 0.001211879 15 1 0.000072790 -0.000172804 0.000259688 16 1 0.000300637 -0.000059606 0.000045329 ------------------------------------------------------------------- Cartesian Forces: Max 0.006944102 RMS 0.001547361 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 = 0.000000375 at pt 68 Maximum DWI gradient std dev = 0.006985525 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 = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 5.96956 # 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 0.286972 -1.474281 0.015801 2 6 0 -0.326810 -1.500202 1.179984 3 1 0 1.254797 -1.933089 -0.089341 4 1 0 0.104268 -1.978317 2.039525 5 1 0 -1.284612 -1.039432 1.324354 6 6 0 -0.241240 -0.744730 -1.193303 7 1 0 -1.325051 -0.760527 -1.200283 8 1 0 0.103729 -1.222694 -2.103813 9 6 0 -0.286972 1.474281 0.015801 10 6 0 0.326810 1.500202 1.179984 11 1 0 -1.254797 1.933089 -0.089341 12 1 0 -0.104268 1.978317 2.039525 13 1 0 1.284612 1.039432 1.324354 14 6 0 0.241240 0.744730 -1.193303 15 1 0 1.325051 0.760527 -1.200283 16 1 0 -0.103729 1.222694 -2.103813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316329 0.000000 3 H 1.076218 2.073658 0.000000 4 H 2.093535 1.073887 2.420296 0.000000 5 H 2.090761 1.072631 3.040683 1.822626 0.000000 6 C 1.507709 2.492098 2.206594 3.477397 2.741181 7 H 2.141711 2.685010 3.043798 3.744639 2.540318 8 H 2.142344 3.323507 2.426462 4.211676 3.703161 9 C 3.003902 3.194442 3.741427 4.021064 3.004388 10 C 3.194442 3.070773 3.776220 3.590046 3.011190 11 H 3.741427 3.776220 4.609273 4.655988 3.291702 12 H 4.021064 3.590046 4.655988 3.962125 3.318356 13 H 3.004388 3.011190 3.291702 3.318356 3.304934 14 C 2.527456 3.315855 3.068671 4.229057 3.442391 15 H 2.747878 3.674944 2.914566 4.414513 4.052651 16 H 3.452403 4.271680 3.982795 5.239941 4.273643 6 7 8 9 10 6 C 0.000000 7 H 1.083948 0.000000 8 H 1.084657 1.752534 0.000000 9 C 2.527456 2.747878 3.452403 0.000000 10 C 3.315855 3.674944 4.271680 1.316329 0.000000 11 H 3.068671 2.914566 3.982795 1.076218 2.073658 12 H 4.229057 4.414513 5.239941 2.093535 1.073887 13 H 3.442391 4.052651 4.273643 2.090761 1.072631 14 C 1.565655 2.172352 2.172255 1.507709 2.492098 15 H 2.172352 3.055592 2.498231 2.141711 2.685010 16 H 2.172255 2.498231 2.454172 2.142344 3.323507 11 12 13 14 15 11 H 0.000000 12 H 2.420296 0.000000 13 H 3.040683 1.822626 0.000000 14 C 2.206594 3.477397 2.741181 0.000000 15 H 3.043798 3.744639 2.540318 1.083948 0.000000 16 H 2.426462 4.211676 3.703161 1.084657 1.752534 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): 4.7155935 3.2131116 2.1705670 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.7486565022 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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: "chk.chk" B after Tr= 0.000000 0.000000 -0.000049 Rot= 1.000000 0.000000 0.000000 0.000013 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724117. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.685157347 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= 4.85D-02 3.74D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 9.79D-04 7.15D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.06D-05 6.26D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.96D-08 3.03D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.39D-10 2.79D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.65D-12 1.81D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.65D-15 9.46D-09. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000267917 -0.001707601 -0.000402462 2 6 -0.000078009 -0.006057295 -0.000668301 3 1 -0.000012582 -0.000053015 -0.000171247 4 1 0.000000128 -0.000696844 -0.000247886 5 1 -0.000014799 -0.000612053 0.000076751 6 6 -0.001131092 0.000472492 0.001115065 7 1 -0.000063239 0.000169086 0.000248512 8 1 -0.000296572 0.000057227 0.000049568 9 6 0.000267917 0.001707601 -0.000402462 10 6 0.000078009 0.006057295 -0.000668301 11 1 0.000012581 0.000053015 -0.000171247 12 1 -0.000000128 0.000696844 -0.000247886 13 1 0.000014799 0.000612053 0.000076751 14 6 0.001131092 -0.000472492 0.001115065 15 1 0.000063239 -0.000169086 0.000248512 16 1 0.000296572 -0.000057227 0.000049568 ------------------------------------------------------------------- Cartesian Forces: Max 0.006057295 RMS 0.001356885 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 = 0.007808528 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 = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 6.28386 # 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 0.285957 -1.481729 0.013421 2 6 0 -0.327330 -1.527434 1.177199 3 1 0 1.255381 -1.935622 -0.098768 4 1 0 0.105933 -2.016760 2.029241 5 1 0 -1.286770 -1.071896 1.328613 6 6 0 -0.246564 -0.742425 -1.188087 7 1 0 -1.330529 -0.750939 -1.186532 8 1 0 0.087648 -1.220432 -2.102709 9 6 0 -0.285957 1.481729 0.013421 10 6 0 0.327330 1.527434 1.177199 11 1 0 -1.255381 1.935622 -0.098768 12 1 0 -0.105933 2.016760 2.029241 13 1 0 1.286770 1.071896 1.328613 14 6 0 0.246564 0.742425 -1.188087 15 1 0 1.330529 0.750939 -1.186532 16 1 0 -0.087648 1.220432 -2.102709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316279 0.000000 3 H 1.076284 2.073567 0.000000 4 H 2.093370 1.073840 2.419966 0.000000 5 H 2.090733 1.072831 3.040718 1.822984 0.000000 6 C 1.507903 2.493460 2.205941 3.478417 2.743056 7 H 2.141721 2.682644 3.045265 3.742582 2.535919 8 H 2.141403 3.320279 2.427112 4.208025 3.699332 9 C 3.018141 3.226632 3.750546 4.056666 3.041769 10 C 3.226632 3.124228 3.805539 3.651891 3.063455 11 H 3.750546 3.805539 4.614158 4.690727 3.329198 12 H 4.056666 3.651891 4.690727 4.039081 3.380096 13 H 3.041769 3.063455 3.329198 3.380096 3.349469 14 C 2.528247 3.328091 3.062068 4.240764 3.460730 15 H 2.741501 3.677867 2.899395 4.415993 4.061888 16 H 3.452428 4.285558 3.972428 5.252608 4.297281 6 7 8 9 10 6 C 0.000000 7 H 1.084000 0.000000 8 H 1.084768 1.752436 0.000000 9 C 2.528247 2.741501 3.452428 0.000000 10 C 3.328091 3.677867 4.285558 1.316279 0.000000 11 H 3.062068 2.899395 3.972428 1.076284 2.073567 12 H 4.240764 4.415993 5.252608 2.093370 1.073840 13 H 3.460730 4.061888 4.297281 2.090733 1.072831 14 C 1.564594 2.171949 2.171311 1.507903 2.493460 15 H 2.171949 3.055630 2.504084 2.141721 2.682644 16 H 2.171311 2.504084 2.447151 2.141403 3.320279 11 12 13 14 15 11 H 0.000000 12 H 2.419966 0.000000 13 H 3.040718 1.822984 0.000000 14 C 2.205941 3.478417 2.743056 0.000000 15 H 3.045265 3.742582 2.535919 1.084000 0.000000 16 H 2.427112 4.208025 3.699332 1.084768 1.752436 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): 4.7387520 3.1540253 2.1494398 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.3002389216 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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: "chk.chk" B after Tr= 0.000000 0.000000 -0.000024 Rot= 1.000000 0.000000 0.000000 -0.000002 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724027. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.686062675 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= 4.83D-02 3.74D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 9.79D-04 7.12D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.05D-05 6.15D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.68D-08 2.93D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.22D-10 2.67D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.52D-12 1.75D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.62D-15 9.37D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000274567 -0.001439886 -0.000348283 2 6 -0.000015346 -0.005276764 -0.000645610 3 1 -0.000011459 -0.000019014 -0.000147470 4 1 0.000017996 -0.000590365 -0.000222450 5 1 -0.000010308 -0.000559376 0.000059687 6 6 -0.001100347 0.000438117 0.001015784 7 1 -0.000050575 0.000161359 0.000233895 8 1 -0.000285958 0.000055831 0.000054446 9 6 0.000274567 0.001439886 -0.000348283 10 6 0.000015346 0.005276764 -0.000645610 11 1 0.000011459 0.000019014 -0.000147470 12 1 -0.000017996 0.000590365 -0.000222450 13 1 0.000010308 0.000559376 0.000059687 14 6 0.001100347 -0.000438117 0.001015784 15 1 0.000050575 -0.000161359 0.000233895 16 1 0.000285958 -0.000055831 0.000054446 ------------------------------------------------------------------- Cartesian Forces: Max 0.005276764 RMS 0.001188032 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 = 0.009077181 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 = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 6.59817 # 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 0.284803 -1.488839 0.010996 2 6 0 -0.327649 -1.554476 1.174203 3 1 0 1.256306 -1.936648 -0.108102 4 1 0 0.108546 -2.054021 2.018733 5 1 0 -1.289247 -1.105458 1.332563 6 6 0 -0.252354 -0.739989 -1.182663 7 1 0 -1.336347 -0.740597 -1.171931 8 1 0 0.070346 -1.218135 -2.101460 9 6 0 -0.284803 1.488839 0.010996 10 6 0 0.327649 1.554476 1.174203 11 1 0 -1.256306 1.936648 -0.108102 12 1 0 -0.108546 2.054021 2.018733 13 1 0 1.289247 1.105458 1.332563 14 6 0 0.252354 0.739989 -1.182663 15 1 0 1.336347 0.740597 -1.171931 16 1 0 -0.070346 1.218135 -2.101460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316229 0.000000 3 H 1.076353 2.073469 0.000000 4 H 2.093205 1.073798 2.419619 0.000000 5 H 2.090731 1.073017 3.040761 1.823301 0.000000 6 C 1.508024 2.494770 2.205160 3.479349 2.745010 7 H 2.141801 2.680339 3.046986 3.740741 2.531370 8 H 2.140500 3.316850 2.428217 4.204302 3.695091 9 C 3.031669 3.258321 3.758080 4.091160 3.079907 10 C 3.258321 3.177262 3.833361 3.712477 3.116838 11 H 3.758080 3.833361 4.616887 4.723525 3.366157 12 H 4.091160 3.712477 4.723525 4.113774 3.441975 13 H 3.079907 3.116838 3.366157 3.441975 3.396584 14 C 2.528547 3.340028 3.054011 4.251601 3.479737 15 H 2.734126 3.679754 2.881975 4.415623 4.071137 16 H 3.452001 4.299249 3.960573 5.264504 4.321726 6 7 8 9 10 6 C 0.000000 7 H 1.084047 0.000000 8 H 1.084872 1.752384 0.000000 9 C 2.528547 2.734126 3.452001 0.000000 10 C 3.340028 3.679754 4.299249 1.316229 0.000000 11 H 3.054011 2.881975 3.960573 1.076353 2.073469 12 H 4.251601 4.415623 5.264504 2.093205 1.073798 13 H 3.479737 4.071137 4.321726 2.090731 1.073017 14 C 1.563669 2.171686 2.170613 1.508024 2.494770 15 H 2.171686 3.055688 2.510660 2.141801 2.680339 16 H 2.170613 2.510660 2.440329 2.140500 3.316850 11 12 13 14 15 11 H 0.000000 12 H 2.419619 0.000000 13 H 3.040761 1.823301 0.000000 14 C 2.205160 3.479349 2.745010 0.000000 15 H 3.046986 3.740741 2.531370 1.084047 0.000000 16 H 2.428217 4.204302 3.695091 1.084872 1.752384 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): 4.7631453 3.0971591 2.1290771 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.8745726391 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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: "chk.chk" B after Tr= 0.000000 0.000000 -0.000002 Rot= 1.000000 0.000000 0.000000 -0.000017 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724027. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.686856982 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= 4.81D-02 3.51D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 9.79D-04 7.09D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.05D-05 6.05D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.42D-08 2.98D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.22D-10 2.56D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.52D-12 1.69D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.59D-15 9.35D-09. InvSVY: IOpt=1 It= 1 EMax= 2.50D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000273526 -0.001207185 -0.000288514 2 6 0.000019595 -0.004588593 -0.000622803 3 1 -0.000012812 0.000006538 -0.000124101 4 1 0.000027817 -0.000500218 -0.000200113 5 1 -0.000004702 -0.000508413 0.000043499 6 6 -0.001037864 0.000401645 0.000916885 7 1 -0.000036006 0.000149611 0.000215942 8 1 -0.000268705 0.000055057 0.000059206 9 6 0.000273526 0.001207185 -0.000288514 10 6 -0.000019595 0.004588593 -0.000622803 11 1 0.000012812 -0.000006538 -0.000124101 12 1 -0.000027817 0.000500218 -0.000200113 13 1 0.000004702 0.000508413 0.000043499 14 6 0.001037864 -0.000401645 0.000916885 15 1 0.000036006 -0.000149611 0.000215942 16 1 0.000268705 -0.000055057 0.000059206 ------------------------------------------------------------------- Cartesian Forces: Max 0.004588593 RMS 0.001037908 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 = 0.000000256 at pt 69 Maximum DWI gradient std dev = 0.010815597 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 = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 6.91248 # 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 0.283530 -1.495614 0.008580 2 6 0 -0.327863 -1.581361 1.170977 3 1 0 1.257518 -1.936311 -0.117198 4 1 0 0.111851 -2.090285 2.008001 5 1 0 -1.292058 -1.140005 1.336100 6 6 0 -0.258468 -0.737445 -1.177055 7 1 0 -1.342337 -0.729726 -1.156681 8 1 0 0.052178 -1.215768 -2.100018 9 6 0 -0.283530 1.495614 0.008580 10 6 0 0.327863 1.581361 1.170977 11 1 0 -1.257518 1.936311 -0.117198 12 1 0 -0.111851 2.090285 2.008001 13 1 0 1.292058 1.140005 1.336100 14 6 0 0.258468 0.737445 -1.177055 15 1 0 1.342337 0.729726 -1.156681 16 1 0 -0.052178 1.215768 -2.100018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316176 0.000000 3 H 1.076423 2.073359 0.000000 4 H 2.093034 1.073761 2.419242 0.000000 5 H 2.090752 1.073188 3.040808 1.823580 0.000000 6 C 1.508082 2.496049 2.204267 3.480215 2.747054 7 H 2.141930 2.678140 3.048872 3.739118 2.526819 8 H 2.139631 3.313230 2.429733 4.200495 3.690476 9 C 3.044504 3.289514 3.764142 4.124644 3.118641 10 C 3.289514 3.229982 3.859750 3.772036 3.171315 11 H 3.764142 3.859750 4.617642 4.754484 3.402497 12 H 4.124644 3.772036 4.754484 4.186551 3.504157 13 H 3.118641 3.171315 3.402497 3.504157 3.446172 14 C 2.528421 3.351701 3.044728 4.261706 3.499271 15 H 2.725994 3.680853 2.862774 4.413816 4.080427 16 H 3.451156 4.312695 3.947465 5.275672 4.346708 6 7 8 9 10 6 C 0.000000 7 H 1.084088 0.000000 8 H 1.084968 1.752368 0.000000 9 C 2.528421 2.725994 3.451156 0.000000 10 C 3.351701 3.680853 4.312695 1.316176 0.000000 11 H 3.044728 2.862774 3.947465 1.076423 2.073359 12 H 4.261706 4.413816 5.275672 2.093034 1.073761 13 H 3.499271 4.080427 4.346708 2.090752 1.073188 14 C 1.562858 2.171539 2.170129 1.508082 2.496049 15 H 2.171539 3.055728 2.517805 2.141930 2.678140 16 H 2.170129 2.517805 2.433775 2.139631 3.313230 11 12 13 14 15 11 H 0.000000 12 H 2.419242 0.000000 13 H 3.040808 1.823580 0.000000 14 C 2.204267 3.480215 2.747054 0.000000 15 H 3.048872 3.739118 2.526819 1.084088 0.000000 16 H 2.429733 4.200495 3.690476 1.084968 1.752368 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): 4.7888065 3.0423009 2.1093962 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.4696432062 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000016 Rot= 1.000000 0.000000 0.000000 -0.000031 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723943. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.687551726 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= 4.79D-02 3.42D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 9.81D-04 7.06D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.05D-05 5.95D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.17D-08 3.03D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.23D-10 2.46D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.53D-12 1.63D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.55D-15 9.28D-09. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000265035 -0.001010703 -0.000224751 2 6 0.000031524 -0.003979710 -0.000600043 3 1 -0.000015728 0.000024058 -0.000101284 4 1 0.000030876 -0.000423654 -0.000180312 5 1 0.000001237 -0.000458758 0.000028103 6 6 -0.000947233 0.000360933 0.000820173 7 1 -0.000021045 0.000134262 0.000195081 8 1 -0.000245312 0.000054312 0.000063032 9 6 0.000265035 0.001010703 -0.000224751 10 6 -0.000031524 0.003979710 -0.000600043 11 1 0.000015728 -0.000024058 -0.000101284 12 1 -0.000030876 0.000423654 -0.000180312 13 1 -0.000001237 0.000458758 0.000028103 14 6 0.000947233 -0.000360933 0.000820173 15 1 0.000021045 -0.000134262 0.000195081 16 1 0.000245312 -0.000054312 0.000063032 ------------------------------------------------------------------- Cartesian Forces: Max 0.003979710 RMS 0.000903708 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 = 0.000000226 at pt 69 Maximum DWI gradient std dev = 0.012977838 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 = 0.31432 NET REACTION COORDINATE UP TO THIS POINT = 7.22680 # 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 0.282171 -1.502093 0.006237 2 6 0 -0.328088 -1.608146 1.167491 3 1 0 1.258972 -1.934809 -0.125887 4 1 0 0.115540 -2.125769 1.997040 5 1 0 -1.295238 -1.175433 1.339088 6 6 0 -0.264738 -0.734837 -1.171282 7 1 0 -1.348317 -0.718609 -1.141022 8 1 0 0.033579 -1.213299 -2.098334 9 6 0 -0.282171 1.502093 0.006237 10 6 0 0.328088 1.608146 1.167491 11 1 0 -1.258972 1.934809 -0.125887 12 1 0 -0.115540 2.125769 1.997040 13 1 0 1.295238 1.175433 1.339088 14 6 0 0.264738 0.734837 -1.171282 15 1 0 1.348317 0.718609 -1.141022 16 1 0 -0.033579 1.213299 -2.098334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316121 0.000000 3 H 1.076494 2.073233 0.000000 4 H 2.092853 1.073727 2.418826 0.000000 5 H 2.090794 1.073343 3.040853 1.823824 0.000000 6 C 1.508092 2.497307 2.203287 3.481030 2.749184 7 H 2.142088 2.676074 3.050835 3.737700 2.522390 8 H 2.138789 3.309429 2.431606 4.196594 3.685521 9 C 3.056733 3.320272 3.768935 4.157265 3.157838 10 C 3.320272 3.282545 3.884829 3.830855 3.226909 11 H 3.768935 3.884829 4.616706 4.783763 3.438178 12 H 4.157265 3.830855 4.783763 4.257813 3.566864 13 H 3.157838 3.226909 3.438178 3.566864 3.498161 14 C 2.527985 3.363164 3.034528 4.271251 3.519178 15 H 2.717423 3.681488 2.842377 4.411083 4.089831 16 H 3.449967 4.325842 3.933424 5.286180 4.371921 6 7 8 9 10 6 C 0.000000 7 H 1.084123 0.000000 8 H 1.085056 1.752371 0.000000 9 C 2.527985 2.717423 3.449967 0.000000 10 C 3.363164 3.681488 4.325842 1.316121 0.000000 11 H 3.034528 2.842377 3.933424 1.076494 2.073233 12 H 4.271251 4.411083 5.286180 2.092853 1.073727 13 H 3.519178 4.089831 4.371921 2.090794 1.073343 14 C 1.562141 2.171490 2.169814 1.508092 2.497307 15 H 2.171490 3.055722 2.525323 2.142088 2.676074 16 H 2.169814 2.525323 2.427528 2.138789 3.309429 11 12 13 14 15 11 H 0.000000 12 H 2.418826 0.000000 13 H 3.040853 1.823824 0.000000 14 C 2.203287 3.481030 2.749184 0.000000 15 H 3.050835 3.737700 2.522390 1.084123 0.000000 16 H 2.431606 4.196594 3.685521 1.085056 1.752371 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): 4.8158089 2.9891522 2.0902723 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.0823173271 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000028 Rot= 1.000000 0.000000 0.000000 -0.000044 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723859. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.688156353 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= 4.77D-02 3.34D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 9.83D-04 7.03D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.05D-05 5.86D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.13D-08 3.07D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.25D-10 2.37D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.55D-12 1.58D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.52D-15 9.17D-09. InvSVY: IOpt=1 It= 1 EMax= 2.50D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000249714 -0.000847352 -0.000158483 2 6 0.000025115 -0.003438230 -0.000577389 3 1 -0.000019187 0.000034717 -0.000079137 4 1 0.000028701 -0.000358176 -0.000162376 5 1 0.000006700 -0.000410398 0.000013450 6 6 -0.000834475 0.000315495 0.000726749 7 1 -0.000007236 0.000116146 0.000172026 8 1 -0.000216873 0.000052948 0.000065160 9 6 0.000249714 0.000847352 -0.000158482 10 6 -0.000025115 0.003438230 -0.000577389 11 1 0.000019187 -0.000034717 -0.000079137 12 1 -0.000028701 0.000358176 -0.000162376 13 1 -0.000006700 0.000410398 0.000013450 14 6 0.000834475 -0.000315495 0.000726749 15 1 0.000007235 -0.000116146 0.000172026 16 1 0.000216873 -0.000052948 0.000065160 ------------------------------------------------------------------- Cartesian Forces: Max 0.003438230 RMS 0.000783000 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 = 0.000000202 at pt 70 Maximum DWI gradient std dev = 0.015488901 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 = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 7.54113 # 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 0.280771 -1.508329 0.004038 2 6 0 -0.328463 -1.634907 1.163708 3 1 0 1.260649 -1.932335 -0.133967 4 1 0 0.119266 -2.160687 1.985851 5 1 0 -1.298865 -1.211673 1.341354 6 6 0 -0.270975 -0.732222 -1.165365 7 1 0 -1.354102 -0.707570 -1.125217 8 1 0 0.015040 -1.210707 -2.096369 9 6 0 -0.280771 1.508329 0.004038 10 6 0 0.328463 1.634907 1.163708 11 1 0 -1.260649 1.932335 -0.133967 12 1 0 -0.119266 2.160687 1.985851 13 1 0 1.298865 1.211673 1.341354 14 6 0 0.270975 0.732222 -1.165365 15 1 0 1.354102 0.707570 -1.125217 16 1 0 -0.015040 1.210707 -2.096369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316064 0.000000 3 H 1.076563 2.073091 0.000000 4 H 2.092663 1.073697 2.418373 0.000000 5 H 2.090854 1.073482 3.040895 1.824034 0.000000 6 C 1.508068 2.498545 2.202255 3.481804 2.751377 7 H 2.142251 2.674147 3.052794 3.736456 2.518163 8 H 2.137966 3.305456 2.433784 4.192593 3.680256 9 C 3.068478 3.350678 3.772690 4.189187 3.197396 10 C 3.350678 3.335151 3.908726 3.889243 3.283713 11 H 3.772690 3.908726 4.614392 4.811509 3.473157 12 H 4.189187 3.889243 4.811509 4.327952 3.630377 13 H 3.197396 3.283713 3.473157 3.630377 3.552578 14 C 2.527383 3.374493 3.023755 4.280432 3.539318 15 H 2.708775 3.682038 2.821419 4.407999 4.099476 16 H 3.448531 4.338646 3.918816 5.296117 4.397053 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 2.527383 2.708775 3.448531 0.000000 10 C 3.374493 3.682038 4.338646 1.316064 0.000000 11 H 3.023755 2.821419 3.918816 1.076563 2.073091 12 H 4.280432 4.407999 5.296117 2.092663 1.073697 13 H 3.539318 4.099476 4.397053 2.090854 1.073482 14 C 1.561507 2.171518 2.169618 1.508068 2.498545 15 H 2.171518 3.055649 2.532985 2.142251 2.674147 16 H 2.169618 2.532985 2.421602 2.137966 3.305456 11 12 13 14 15 11 H 0.000000 12 H 2.418373 0.000000 13 H 3.040895 1.824034 0.000000 14 C 2.202255 3.481804 2.751377 0.000000 15 H 3.052794 3.736456 2.518163 1.084151 0.000000 16 H 2.433784 4.192593 3.680256 1.085136 1.752380 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): 4.8442506 2.9373815 2.0715627 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.7088674672 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000031 Rot= 1.000000 0.000000 0.000000 -0.000056 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723713. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.688678856 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= 4.75D-02 3.26D-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= 9.85D-04 7.01D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.05D-05 5.77D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.14D-08 3.11D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.28D-10 2.33D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.56D-12 1.52D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.47D-15 8.98D-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 -0.000228622 -0.000711163 -0.000091041 2 6 0.000005056 -0.002953900 -0.000555035 3 1 -0.000022371 0.000040230 -0.000057734 4 1 0.000022953 -0.000301667 -0.000145629 5 1 0.000011122 -0.000363702 -0.000000527 6 6 -0.000707374 0.000266343 0.000637224 7 1 0.000004103 0.000096409 0.000147713 8 1 -0.000184976 0.000050395 0.000065029 9 6 0.000228622 0.000711163 -0.000091041 10 6 -0.000005056 0.002953900 -0.000555035 11 1 0.000022371 -0.000040230 -0.000057734 12 1 -0.000022953 0.000301667 -0.000145629 13 1 -0.000011122 0.000363702 -0.000000527 14 6 0.000707374 -0.000266343 0.000637224 15 1 -0.000004103 -0.000096409 0.000147713 16 1 0.000184976 -0.000050395 0.000065029 ------------------------------------------------------------------- Cartesian Forces: Max 0.002953900 RMS 0.000673919 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 = 0.018288279 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 = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 7.85546 # 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 0.279387 -1.514365 0.002070 2 6 0 -0.329153 -1.661720 1.159583 3 1 0 1.262584 -1.929015 -0.141184 4 1 0 0.122658 -2.195216 1.974453 5 1 0 -1.303083 -1.248716 1.342670 6 6 0 -0.276983 -0.729670 -1.159326 7 1 0 -1.359519 -0.696952 -1.109550 8 1 0 -0.002920 -1.207996 -2.094087 9 6 0 -0.279387 1.514365 0.002070 10 6 0 0.329153 1.661720 1.159583 11 1 0 -1.262584 1.929015 -0.141184 12 1 0 -0.122658 2.195216 1.974453 13 1 0 1.303083 1.248716 1.342670 14 6 0 0.276983 0.729670 -1.159326 15 1 0 1.359519 0.696952 -1.109550 16 1 0 0.002920 1.207996 -2.094087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316005 0.000000 3 H 1.076631 2.072937 0.000000 4 H 2.092467 1.073669 2.417895 0.000000 5 H 2.090930 1.073608 3.040934 1.824212 0.000000 6 C 1.508023 2.499755 2.201205 3.482544 2.753593 7 H 2.142399 2.672338 3.054690 3.735333 2.514161 8 H 2.137155 3.301312 2.436226 4.188483 3.674694 9 C 3.079842 3.380802 3.775587 4.220536 3.237248 10 C 3.380802 3.388011 3.931496 3.947481 3.341908 11 H 3.775587 3.931496 4.610950 4.837778 3.507340 12 H 4.220536 3.947481 4.837778 4.397280 3.695026 13 H 3.237248 3.341908 3.507340 3.695026 3.609608 14 C 2.526765 3.385777 3.012745 4.289446 3.559579 15 H 2.700426 3.682920 2.800505 4.405171 4.109556 16 H 3.446963 4.351081 3.904025 5.305582 4.421806 6 7 8 9 10 6 C 0.000000 7 H 1.084174 0.000000 8 H 1.085211 1.752381 0.000000 9 C 2.526765 2.700426 3.446963 0.000000 10 C 3.385777 3.682920 4.351081 1.316005 0.000000 11 H 3.012745 2.800505 3.904025 1.076631 2.072937 12 H 4.289446 4.405171 5.305582 2.092467 1.073669 13 H 3.559579 4.109556 4.421806 2.090930 1.073608 14 C 1.560946 2.171604 2.169487 1.508023 2.499755 15 H 2.171604 3.055508 2.540547 2.142399 2.672338 16 H 2.169487 2.540547 2.415998 2.137155 3.301312 11 12 13 14 15 11 H 0.000000 12 H 2.417895 0.000000 13 H 3.040934 1.824212 0.000000 14 C 2.201205 3.482544 2.753593 0.000000 15 H 3.054690 3.735333 2.514161 1.084174 0.000000 16 H 2.436226 4.188483 3.674694 1.085211 1.752381 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): 4.8742317 2.8866849 2.0531370 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.3456554141 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000026 Rot= 1.000000 0.000000 0.000000 -0.000068 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723657. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.689126385 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= 4.72D-02 3.18D-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= 9.89D-04 7.07D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.05D-05 5.68D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.16D-08 3.15D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.31D-10 2.33D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.58D-12 1.46D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.42D-15 8.72D-09. InvSVY: IOpt=1 It= 1 EMax= 2.50D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000203317 -0.000595101 -0.000023508 2 6 -0.000023926 -0.002518522 -0.000533489 3 1 -0.000024928 0.000042582 -0.000037076 4 1 0.000015304 -0.000252462 -0.000129455 5 1 0.000014395 -0.000319368 -0.000013929 6 6 -0.000574574 0.000215546 0.000551934 7 1 0.000012064 0.000076348 0.000123156 8 1 -0.000151495 0.000046284 0.000062366 9 6 0.000203318 0.000595101 -0.000023508 10 6 0.000023926 0.002518522 -0.000533489 11 1 0.000024928 -0.000042582 -0.000037076 12 1 -0.000015304 0.000252462 -0.000129455 13 1 -0.000014395 0.000319368 -0.000013929 14 6 0.000574574 -0.000215546 0.000551934 15 1 -0.000012064 -0.000076348 0.000123156 16 1 0.000151495 -0.000046284 0.000062366 ------------------------------------------------------------------- Cartesian Forces: Max 0.002518522 RMS 0.000575270 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 = 0.021394095 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 = 0.31432 NET REACTION COORDINATE UP TO THIS POINT = 8.16978 # 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 0.278090 -1.520202 0.000439 2 6 0 -0.330347 -1.688651 1.155059 3 1 0 1.264874 -1.924841 -0.147208 4 1 0 0.125331 -2.229455 1.962893 5 1 0 -1.308115 -1.286626 1.342735 6 6 0 -0.282563 -0.727261 -1.153199 7 1 0 -1.364410 -0.687108 -1.094322 8 1 0 -0.019764 -1.205202 -2.091465 9 6 0 -0.278090 1.520202 0.000439 10 6 0 0.330347 1.688651 1.155059 11 1 0 -1.264874 1.924841 -0.147208 12 1 0 -0.125331 2.229455 1.962893 13 1 0 1.308115 1.286626 1.342735 14 6 0 0.282563 0.727261 -1.153199 15 1 0 1.364410 0.687108 -1.094322 16 1 0 0.019764 1.205202 -2.091465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315948 0.000000 3 H 1.076696 2.072779 0.000000 4 H 2.092272 1.073642 2.417410 0.000000 5 H 2.091020 1.073721 3.040973 1.824360 0.000000 6 C 1.507968 2.500922 2.200177 3.483245 2.755782 7 H 2.142511 2.670598 3.056491 3.734264 2.510346 8 H 2.136353 3.296984 2.438916 4.184252 3.668815 9 C 3.090856 3.410662 3.777678 4.251341 3.277345 10 C 3.410662 3.441321 3.953045 4.005768 3.401772 11 H 3.777678 3.953045 4.606481 4.862445 3.540525 12 H 4.251341 4.005768 4.862445 4.465950 3.761170 13 H 3.277345 3.401772 3.540525 3.761170 3.669644 14 C 2.526260 3.397109 3.001765 4.298479 3.579900 15 H 2.692732 3.684582 2.780145 4.403205 4.120347 16 H 3.445377 4.363128 3.889422 5.314681 4.445920 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 2.526260 2.692732 3.445377 0.000000 10 C 3.397109 3.684582 4.363128 1.315948 0.000000 11 H 3.001765 2.780145 3.889422 1.076696 2.072779 12 H 4.298479 4.403205 5.314681 2.092272 1.073642 13 H 3.579900 4.120347 4.445920 2.091020 1.073721 14 C 1.560449 2.171733 2.169368 1.507968 2.500922 15 H 2.171733 3.055311 2.547758 2.142511 2.670598 16 H 2.169368 2.547758 2.410729 2.136353 3.296984 11 12 13 14 15 11 H 0.000000 12 H 2.417410 0.000000 13 H 3.040973 1.824360 0.000000 14 C 2.200177 3.483245 2.755782 0.000000 15 H 3.056491 3.734264 2.510346 1.084191 0.000000 16 H 2.438916 4.184252 3.668815 1.085280 1.752366 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): 4.9058247 2.8368481 2.0349072 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.9898491820 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000013 Rot= 1.000000 0.000000 0.000000 -0.000082 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723629. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.689505790 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= 4.70D-02 3.14D-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= 9.93D-04 7.17D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.05D-05 5.59D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.18D-08 3.18D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.35D-10 2.32D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.59D-12 1.40D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.37D-15 8.37D-09. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000175907 -0.000492837 0.000043452 2 6 -0.000057198 -0.002126218 -0.000513651 3 1 -0.000027158 0.000043676 -0.000017101 4 1 0.000007287 -0.000209400 -0.000113400 5 1 0.000017116 -0.000278325 -0.000026948 6 6 -0.000444412 0.000165800 0.000471166 7 1 0.000016233 0.000057236 0.000099316 8 1 -0.000118311 0.000040498 0.000057166 9 6 0.000175907 0.000492837 0.000043453 10 6 0.000057197 0.002126218 -0.000513651 11 1 0.000027158 -0.000043676 -0.000017101 12 1 -0.000007287 0.000209400 -0.000113400 13 1 -0.000017116 0.000278325 -0.000026948 14 6 0.000444412 -0.000165800 0.000471166 15 1 -0.000016233 -0.000057236 0.000099316 16 1 0.000118311 -0.000040498 0.000057166 ------------------------------------------------------------------- Cartesian Forces: Max 0.002126218 RMS 0.000486532 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 = 0.025008431 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 = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 8.48408 # 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 0.276964 -1.525776 -0.000724 2 6 0 -0.332262 -1.715734 1.150074 3 1 0 1.267689 -1.919618 -0.151609 4 1 0 0.126901 -2.263385 1.951258 5 1 0 -1.314274 -1.325552 1.341165 6 6 0 -0.287520 -0.725075 -1.147037 7 1 0 -1.368636 -0.678394 -1.079868 8 1 0 -0.034936 -1.202408 -2.088490 9 6 0 -0.276964 1.525776 -0.000724 10 6 0 0.332262 1.715734 1.150074 11 1 0 -1.267689 1.919618 -0.151609 12 1 0 -0.126901 2.263385 1.951258 13 1 0 1.314274 1.325552 1.341165 14 6 0 0.287520 0.725075 -1.147037 15 1 0 1.368636 0.678394 -1.079868 16 1 0 0.034936 1.202408 -2.088490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315894 0.000000 3 H 1.076760 2.072629 0.000000 4 H 2.092085 1.073615 2.416945 0.000000 5 H 2.091123 1.073827 3.041023 1.824480 0.000000 6 C 1.507912 2.502024 2.199201 3.483902 2.757888 7 H 2.142571 2.668855 3.058188 3.733169 2.506625 8 H 2.135561 3.292447 2.441871 4.179884 3.662568 9 C 3.101421 3.440172 3.778818 4.281481 3.317642 10 C 3.440172 3.495220 3.973057 4.064167 3.463671 11 H 3.778818 3.973057 4.600856 4.885125 3.572348 12 H 4.281481 4.064167 4.885125 4.533879 3.829168 13 H 3.317642 3.463671 3.572348 3.829168 3.733311 14 C 2.525961 3.408577 2.990988 4.307682 3.600272 15 H 2.686013 3.687485 2.760711 4.402692 4.132216 16 H 3.443884 4.374779 3.875337 5.323509 4.469171 6 7 8 9 10 6 C 0.000000 7 H 1.084206 0.000000 8 H 1.085348 1.752332 0.000000 9 C 2.525961 2.686013 3.443884 0.000000 10 C 3.408577 3.687485 4.374779 1.315894 0.000000 11 H 2.990988 2.760711 3.875337 1.076760 2.072629 12 H 4.307682 4.402692 5.323509 2.092085 1.073615 13 H 3.600272 4.132216 4.469171 2.091123 1.073827 14 C 1.560002 2.171887 2.169218 1.507912 2.502024 15 H 2.171887 3.055084 2.554360 2.142571 2.668855 16 H 2.169218 2.554360 2.405831 2.135561 3.292447 11 12 13 14 15 11 H 0.000000 12 H 2.416945 0.000000 13 H 3.041023 1.824480 0.000000 14 C 2.199201 3.483902 2.757888 0.000000 15 H 3.058188 3.733169 2.506625 1.084206 0.000000 16 H 2.441871 4.179884 3.662568 1.085348 1.752332 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): 4.9390364 2.7877998 2.0168549 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.6400670376 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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: "chk.chk" B after Tr= 0.000000 0.000000 -0.000007 Rot= 1.000000 0.000000 0.000000 -0.000098 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723545. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.689824043 A.U. after 9 cycles NFock= 9 Conv=0.93D-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= 4.67D-02 3.16D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 9.98D-04 7.26D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.06D-05 5.51D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.20D-08 3.21D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.38D-10 2.31D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.61D-12 1.34D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.31D-15 7.93D-09. InvSVY: IOpt=1 It= 1 EMax= 2.50D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000148807 -0.000400347 0.000109584 2 6 -0.000090410 -0.001773425 -0.000496915 3 1 -0.000030219 0.000045054 0.000002372 4 1 0.000000161 -0.000171885 -0.000097147 5 1 0.000020711 -0.000241562 -0.000039881 6 6 -0.000323924 0.000119786 0.000395326 7 1 0.000016706 0.000040130 0.000076984 8 1 -0.000087072 0.000033205 0.000049677 9 6 0.000148807 0.000400347 0.000109584 10 6 0.000090410 0.001773425 -0.000496915 11 1 0.000030219 -0.000045054 0.000002372 12 1 -0.000000161 0.000171885 -0.000097147 13 1 -0.000020711 0.000241562 -0.000039881 14 6 0.000323924 -0.000119786 0.000395326 15 1 -0.000016706 -0.000040130 0.000076984 16 1 0.000087072 -0.000033205 0.000049676 ------------------------------------------------------------------- Cartesian Forces: Max 0.001773425 RMS 0.000407809 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 = 0.029728640 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 = 0.31426 NET REACTION COORDINATE UP TO THIS POINT = 8.79834 # 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 0.276101 -1.530942 -0.001255 2 6 0 -0.335138 -1.742942 1.144560 3 1 0 1.271260 -1.912947 -0.153838 4 1 0 0.126989 -2.296834 1.939690 5 1 0 -1.321944 -1.365697 1.337488 6 6 0 -0.291657 -0.723198 -1.140920 7 1 0 -1.372075 -0.671167 -1.066573 8 1 0 -0.047853 -1.199742 -2.085162 9 6 0 -0.276101 1.530942 -0.001255 10 6 0 0.335138 1.742942 1.144560 11 1 0 -1.271260 1.912947 -0.153838 12 1 0 -0.126989 2.296834 1.939690 13 1 0 1.321944 1.365697 1.337488 14 6 0 0.291657 0.723198 -1.140920 15 1 0 1.372075 0.671167 -1.066573 16 1 0 0.047853 1.199742 -2.085162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315846 0.000000 3 H 1.076825 2.072500 0.000000 4 H 2.091912 1.073587 2.416524 0.000000 5 H 2.091240 1.073928 3.041092 1.824574 0.000000 6 C 1.507858 2.503036 2.198304 3.484502 2.759855 7 H 2.142568 2.667031 3.059791 3.731971 2.502877 8 H 2.134785 3.287660 2.445145 4.175359 3.655870 9 C 3.111279 3.469106 3.778621 4.310640 3.358056 10 C 3.469106 3.549741 3.990951 4.122542 3.527999 11 H 3.778621 3.990951 4.593677 4.905121 3.602239 12 H 4.310640 4.122542 4.905121 4.600684 3.899321 13 H 3.358056 3.527999 3.602239 3.899321 3.801402 14 C 2.525911 3.420255 2.980472 4.317160 3.620732 15 H 2.680549 3.692101 2.742424 4.404190 4.145607 16 H 3.442586 4.386021 3.862068 5.332143 4.491364 6 7 8 9 10 6 C 0.000000 7 H 1.084222 0.000000 8 H 1.085416 1.752278 0.000000 9 C 2.525911 2.680549 3.442586 0.000000 10 C 3.420255 3.692101 4.386021 1.315846 0.000000 11 H 2.980472 2.742424 3.862068 1.076825 2.072500 12 H 4.317160 4.404190 5.332143 2.091912 1.073587 13 H 3.620732 4.145607 4.491364 2.091240 1.073928 14 C 1.559589 2.172046 2.169000 1.507858 2.503036 15 H 2.172046 3.054867 2.560081 2.142568 2.667031 16 H 2.169000 2.560081 2.401391 2.134785 3.287660 11 12 13 14 15 11 H 0.000000 12 H 2.416524 0.000000 13 H 3.041092 1.824574 0.000000 14 C 2.198304 3.484502 2.759855 0.000000 15 H 3.059791 3.731971 2.502877 1.084222 0.000000 16 H 2.445145 4.175359 3.655870 1.085416 1.752278 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): 4.9737625 2.7396554 1.9990509 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.2968427076 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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: "chk.chk" B after Tr= 0.000000 0.000000 -0.000035 Rot= 1.000000 0.000000 0.000000 -0.000118 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723517. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690088520 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= 4.64D-02 3.18D-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= 1.01D-03 7.36D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.06D-05 5.42D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.23D-08 3.23D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.42D-10 2.30D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.63D-12 1.28D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.26D-15 7.45D-09. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000124405 -0.000316784 0.000174895 2 6 -0.000119852 -0.001458650 -0.000484995 3 1 -0.000036232 0.000047737 0.000021597 4 1 -0.000005270 -0.000139783 -0.000080589 5 1 0.000027589 -0.000210026 -0.000053153 6 6 -0.000218120 0.000079727 0.000325088 7 1 0.000014091 0.000025738 0.000056769 8 1 -0.000059035 0.000024859 0.000040388 9 6 0.000124405 0.000316784 0.000174895 10 6 0.000119852 0.001458650 -0.000484995 11 1 0.000036232 -0.000047737 0.000021597 12 1 0.000005270 0.000139783 -0.000080589 13 1 -0.000027589 0.000210026 -0.000053153 14 6 0.000218120 -0.000079727 0.000325088 15 1 -0.000014091 -0.000025738 0.000056769 16 1 0.000059035 -0.000024859 0.000040388 ------------------------------------------------------------------- Cartesian Forces: Max 0.001458650 RMS 0.000339786 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 = 0.036945982 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 = 0.31420 NET REACTION COORDINATE UP TO THIS POINT = 9.11254 # 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 0.275587 -1.535472 -0.000967 2 6 0 -0.339207 -1.770160 1.138461 3 1 0 1.275836 -1.904267 -0.153250 4 1 0 0.125244 -2.329459 1.928394 5 1 0 -1.331529 -1.407252 1.331170 6 6 0 -0.294782 -0.721715 -1.134968 7 1 0 -1.374613 -0.665775 -1.054890 8 1 0 -0.057903 -1.197373 -2.081498 9 6 0 -0.275587 1.535472 -0.000967 10 6 0 0.339207 1.770160 1.138461 11 1 0 -1.275836 1.904267 -0.153250 12 1 0 -0.125244 2.329459 1.928394 13 1 0 1.331529 1.407252 1.331170 14 6 0 0.294782 0.721715 -1.134968 15 1 0 1.374613 0.665775 -1.054890 16 1 0 0.057903 1.197373 -2.081498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315806 0.000000 3 H 1.076892 2.072405 0.000000 4 H 2.091759 1.073557 2.416173 0.000000 5 H 2.091376 1.074031 3.041197 1.824645 0.000000 6 C 1.507806 2.503935 2.197508 3.485033 2.761638 7 H 2.142496 2.665055 3.061323 3.730603 2.498985 8 H 2.134042 3.282583 2.448816 4.170659 3.648626 9 C 3.120014 3.497077 3.776494 4.338294 3.398416 10 C 3.497077 3.604735 4.005896 4.180509 3.595059 11 H 3.776494 4.005896 4.584316 4.921453 3.629430 12 H 4.338294 4.180509 4.921453 4.665647 3.971752 13 H 3.398416 3.595059 3.629430 3.971752 3.874702 14 C 2.526107 3.432180 2.970188 4.326961 3.641322 15 H 2.676583 3.698884 2.725404 4.408212 4.161001 16 H 3.441575 4.396827 3.849893 5.340629 4.512305 6 7 8 9 10 6 C 0.000000 7 H 1.084240 0.000000 8 H 1.085487 1.752212 0.000000 9 C 2.526107 2.676583 3.441575 0.000000 10 C 3.432180 3.698884 4.396827 1.315806 0.000000 11 H 2.970188 2.725404 3.849893 1.076892 2.072405 12 H 4.326961 4.408212 5.340629 2.091759 1.073557 13 H 3.641322 4.161001 4.512305 2.091376 1.074031 14 C 1.559190 2.172192 2.168687 1.507806 2.503935 15 H 2.172192 3.054713 2.564634 2.142496 2.665055 16 H 2.168687 2.564634 2.397545 2.134042 3.282583 11 12 13 14 15 11 H 0.000000 12 H 2.416173 0.000000 13 H 3.041197 1.824645 0.000000 14 C 2.197508 3.485033 2.761638 0.000000 15 H 3.061323 3.730603 2.498985 1.084240 0.000000 16 H 2.448816 4.170659 3.648626 1.085487 1.752212 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): 5.0097409 2.6927451 1.9816626 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.9628341890 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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: "chk.chk" B after Tr= 0.000000 0.000000 -0.000068 Rot= 1.000000 0.000000 0.000000 -0.000144 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723373. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690307120 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= 4.61D-02 3.19D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.01D-03 7.46D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.07D-05 5.34D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.27D-08 3.25D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.46D-10 2.30D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.64D-12 1.22D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.22D-15 7.58D-09. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000104539 -0.000244250 0.000238989 2 6 -0.000142861 -0.001182009 -0.000479319 3 1 -0.000048167 0.000052289 0.000040805 4 1 -0.000008813 -0.000113138 -0.000063916 5 1 0.000040960 -0.000184547 -0.000067221 6 6 -0.000129902 0.000047014 0.000261361 7 1 0.000009585 0.000014337 0.000039132 8 1 -0.000035085 0.000016260 0.000030169 9 6 0.000104539 0.000244250 0.000238989 10 6 0.000142861 0.001182009 -0.000479319 11 1 0.000048167 -0.000052289 0.000040805 12 1 0.000008813 0.000113138 -0.000063916 13 1 -0.000040960 0.000184547 -0.000067221 14 6 0.000129902 -0.000047014 0.000261361 15 1 -0.000009585 -0.000014337 0.000039132 16 1 0.000035085 -0.000016260 0.000030168 ------------------------------------------------------------------- Cartesian Forces: Max 0.001182009 RMS 0.000283620 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 = 0.049304459 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 = 0.31412 NET REACTION COORDINATE UP TO THIS POINT = 9.42667 # 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 0.275490 -1.539094 0.000331 2 6 0 -0.344649 -1.797153 1.131746 3 1 0 1.281602 -1.892989 -0.149186 4 1 0 0.121397 -2.360757 1.917629 5 1 0 -1.343330 -1.450271 1.321707 6 6 0 -0.296720 -0.720699 -1.129331 7 1 0 -1.376161 -0.662527 -1.045311 8 1 0 -0.064497 -1.195494 -2.077536 9 6 0 -0.275490 1.539094 0.000331 10 6 0 0.344649 1.797153 1.131746 11 1 0 -1.281602 1.892989 -0.149186 12 1 0 -0.121397 2.360757 1.917629 13 1 0 1.343330 1.450271 1.321707 14 6 0 0.296720 0.720699 -1.129331 15 1 0 1.376161 0.662527 -1.045311 16 1 0 0.064497 1.195494 -2.077536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315776 0.000000 3 H 1.076967 2.072356 0.000000 4 H 2.091628 1.073527 2.415907 0.000000 5 H 2.091530 1.074140 3.041346 1.824701 0.000000 6 C 1.507758 2.504700 2.196827 3.485482 2.763196 7 H 2.142355 2.662887 3.062805 3.729032 2.494872 8 H 2.133351 3.277189 2.452960 4.165782 3.640766 9 C 3.127111 3.523553 3.771748 4.363759 3.438403 10 C 3.523553 3.659804 4.016941 4.237413 3.664849 11 H 3.771748 4.016941 4.572050 4.933000 3.653043 12 H 4.363759 4.237413 4.933000 4.727752 4.046254 13 H 3.438403 3.664849 3.653043 4.046254 3.953641 14 C 2.526510 3.444329 2.960075 4.337058 3.662029 15 H 2.674319 3.708206 2.709732 4.415166 4.178793 16 H 3.440934 4.407134 3.839090 5.348972 4.531765 6 7 8 9 10 6 C 0.000000 7 H 1.084267 0.000000 8 H 1.085565 1.752143 0.000000 9 C 2.526510 2.674319 3.440934 0.000000 10 C 3.444329 3.708206 4.407134 1.315776 0.000000 11 H 2.960075 2.709732 3.839090 1.076967 2.072356 12 H 4.337058 4.415166 5.348972 2.091628 1.073527 13 H 3.662029 4.178793 4.531765 2.091530 1.074140 14 C 1.558782 2.172304 2.168264 1.507758 2.504700 15 H 2.172304 3.054676 2.567728 2.142355 2.662887 16 H 2.168264 2.567728 2.394466 2.133351 3.277189 11 12 13 14 15 11 H 0.000000 12 H 2.415907 0.000000 13 H 3.041346 1.824701 0.000000 14 C 2.196827 3.485482 2.763196 0.000000 15 H 3.062805 3.729032 2.494872 1.084267 0.000000 16 H 2.452960 4.165782 3.640766 1.085565 1.752143 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): 5.0465279 2.6476045 1.9649407 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.6426147683 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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: "chk.chk" B after Tr= 0.000000 0.000000 -0.000107 Rot= 1.000000 0.000000 0.000000 -0.000175 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723343. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690488182 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= 4.57D-02 3.20D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.03D-03 7.57D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-05 5.26D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.31D-08 3.27D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.51D-10 2.30D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.66D-12 1.24D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.19D-15 7.67D-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 -0.000089969 -0.000186216 0.000300171 2 6 -0.000158230 -0.000944620 -0.000479968 3 1 -0.000069122 0.000058832 0.000059871 4 1 -0.000011039 -0.000091800 -0.000047816 5 1 0.000064033 -0.000165605 -0.000082210 6 6 -0.000060379 0.000022077 0.000205026 7 1 0.000005122 0.000005758 0.000024455 8 1 -0.000015851 0.000008574 0.000020470 9 6 0.000089969 0.000186216 0.000300172 10 6 0.000158230 0.000944620 -0.000479968 11 1 0.000069122 -0.000058832 0.000059871 12 1 0.000011039 0.000091800 -0.000047816 13 1 -0.000064033 0.000165605 -0.000082210 14 6 0.000060379 -0.000022077 0.000205026 15 1 -0.000005122 -0.000005758 0.000024455 16 1 0.000015851 -0.000008574 0.000020470 ------------------------------------------------------------------- Cartesian Forces: Max 0.000944620 RMS 0.000240581 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 = 0.070581573 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 = 0.31404 NET REACTION COORDINATE UP TO THIS POINT = 9.74071 # 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 0.275823 -1.541569 0.002777 2 6 0 -0.351508 -1.823587 1.124440 3 1 0 1.288565 -1.878713 -0.141173 4 1 0 0.115346 -2.390171 1.907658 5 1 0 -1.357379 -1.494553 1.308782 6 6 0 -0.297369 -0.720197 -1.124165 7 1 0 -1.376675 -0.661603 -1.038257 8 1 0 -0.067224 -1.194268 -2.073340 9 6 0 -0.275823 1.541569 0.002777 10 6 0 0.351508 1.823587 1.124440 11 1 0 -1.288565 1.878713 -0.141173 12 1 0 -0.115346 2.390171 1.907658 13 1 0 1.357379 1.494553 1.308782 14 6 0 0.297369 0.720197 -1.124165 15 1 0 1.376675 0.661603 -1.038257 16 1 0 0.067224 1.194268 -2.073340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315753 0.000000 3 H 1.077048 2.072354 0.000000 4 H 2.091519 1.073499 2.415728 0.000000 5 H 2.091701 1.074255 3.041540 1.824748 0.000000 6 C 1.507713 2.505320 2.196274 3.485843 2.764504 7 H 2.142158 2.660533 3.064248 3.727263 2.490536 8 H 2.132735 3.271491 2.457620 4.160752 3.632275 9 C 3.132100 3.547976 3.763822 4.386361 3.477563 10 C 3.547976 3.714312 4.023292 4.292431 3.736888 11 H 3.763822 4.023292 4.556297 4.938830 3.672332 12 H 4.386361 4.292431 4.938830 4.785906 4.122181 13 H 3.477563 3.736888 3.672332 4.122181 4.037903 14 C 2.527062 3.456603 2.950097 4.347352 3.682735 15 H 2.673871 3.720220 2.695501 4.425233 4.199125 16 H 3.440723 4.416852 3.829902 5.357132 4.549505 6 7 8 9 10 6 C 0.000000 7 H 1.084304 0.000000 8 H 1.085653 1.752082 0.000000 9 C 2.527062 2.673871 3.440723 0.000000 10 C 3.456603 3.720220 4.416852 1.315753 0.000000 11 H 2.950097 2.695501 3.829902 1.077048 2.072354 12 H 4.347352 4.425233 5.357132 2.091519 1.073499 13 H 3.682735 4.199125 4.549505 2.091701 1.074255 14 C 1.558347 2.172365 2.167725 1.507713 2.505320 15 H 2.172365 3.054801 2.569143 2.142158 2.660533 16 H 2.167725 2.569143 2.392316 2.132735 3.271491 11 12 13 14 15 11 H 0.000000 12 H 2.415728 0.000000 13 H 3.041540 1.824748 0.000000 14 C 2.196274 3.485843 2.764504 0.000000 15 H 3.064248 3.727263 2.490536 1.084304 0.000000 16 H 2.457620 4.160752 3.632275 1.085653 1.752082 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): 5.0835662 2.6048670 1.9491618 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.3416670333 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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: "chk.chk" B after Tr= 0.000000 0.000000 -0.000148 Rot= 1.000000 0.000000 0.000000 -0.000207 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723256. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690640052 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= 4.54D-02 3.21D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.04D-03 7.68D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.09D-05 5.17D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.35D-08 3.28D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.56D-10 2.31D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.68D-12 1.25D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.18D-15 7.70D-09. InvSVY: IOpt=1 It= 1 EMax= 2.50D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000080242 -0.000144981 0.000354509 2 6 -0.000166308 -0.000747694 -0.000484459 3 1 -0.000100293 0.000066889 0.000077884 4 1 -0.000013065 -0.000075040 -0.000033520 5 1 0.000097835 -0.000152851 -0.000097356 6 6 -0.000009249 0.000004308 0.000156661 7 1 0.000003077 -0.000000541 0.000013008 8 1 -0.000001724 0.000003176 0.000013272 9 6 0.000080242 0.000144981 0.000354509 10 6 0.000166308 0.000747694 -0.000484459 11 1 0.000100293 -0.000066889 0.000077884 12 1 0.000013065 0.000075040 -0.000033520 13 1 -0.000097835 0.000152851 -0.000097356 14 6 0.000009249 -0.000004308 0.000156661 15 1 -0.000003077 0.000000541 0.000013008 16 1 0.000001724 -0.000003176 0.000013272 ------------------------------------------------------------------- Cartesian Forces: Max 0.000747694 RMS 0.000211098 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 = 0.000000195 at pt 95 Maximum DWI gradient std dev = 0.103549162 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 = 0.31400 NET REACTION COORDINATE UP TO THIS POINT = 10.05471 # 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 0.276525 -1.542781 0.006392 2 6 0 -0.359638 -1.849135 1.116621 3 1 0 1.296488 -1.861406 -0.129128 4 1 0 0.107232 -2.417294 1.898652 5 1 0 -1.373343 -1.539664 1.292421 6 6 0 -0.296749 -0.720198 -1.119574 7 1 0 -1.376197 -0.662946 -1.033906 8 1 0 -0.066050 -1.193766 -2.068979 9 6 0 -0.276525 1.542781 0.006392 10 6 0 0.359638 1.849135 1.116621 11 1 0 -1.296488 1.861406 -0.129128 12 1 0 -0.107232 2.417294 1.898652 13 1 0 1.373343 1.539664 1.292421 14 6 0 0.296749 0.720198 -1.119574 15 1 0 1.376197 0.662946 -1.033906 16 1 0 0.066050 1.193766 -2.068979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315737 0.000000 3 H 1.077132 2.072388 0.000000 4 H 2.091431 1.073474 2.415623 0.000000 5 H 2.091875 1.074373 3.041762 1.824789 0.000000 6 C 1.507676 2.505798 2.195847 3.486120 2.765556 7 H 2.141920 2.658045 3.065644 3.725346 2.486049 8 H 2.132213 3.265539 2.462777 4.155616 3.623212 9 C 3.134733 3.569959 3.752495 4.405691 3.515444 10 C 3.569959 3.767567 4.024636 4.344847 3.810260 11 H 3.752495 4.024636 4.536833 4.938583 3.687002 12 H 4.405691 4.344847 4.938583 4.839342 4.198579 13 H 3.515444 3.810260 3.687002 4.198579 4.126323 14 C 2.527703 3.468845 2.940262 4.357690 3.703229 15 H 2.675206 3.734761 2.682784 4.438248 4.221760 16 H 3.440952 4.425890 3.822444 5.365030 4.565359 6 7 8 9 10 6 C 0.000000 7 H 1.084354 0.000000 8 H 1.085752 1.752036 0.000000 9 C 2.527703 2.675206 3.440952 0.000000 10 C 3.468845 3.734761 4.425890 1.315737 0.000000 11 H 2.940262 2.682784 3.822444 1.077132 2.072388 12 H 4.357690 4.438248 5.365030 2.091431 1.073474 13 H 3.703229 4.221760 4.565359 2.091875 1.074373 14 C 1.557877 2.172366 2.167083 1.507676 2.505798 15 H 2.172366 3.055104 2.568819 2.141920 2.658045 16 H 2.167083 2.568819 2.391184 2.132213 3.265539 11 12 13 14 15 11 H 0.000000 12 H 2.415623 0.000000 13 H 3.041762 1.824789 0.000000 14 C 2.195847 3.486120 2.765556 0.000000 15 H 3.065644 3.725346 2.486049 1.084354 0.000000 16 H 2.462777 4.155616 3.623212 1.085752 1.752036 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): 5.1203862 2.5650341 1.9345250 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.0645012420 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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: "chk.chk" B after Tr= 0.000000 0.000000 -0.000188 Rot= 1.000000 0.000000 0.000000 -0.000237 Ang= -0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723200. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690770337 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= 4.50D-02 3.27D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.06D-03 7.80D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.11D-05 5.08D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.41D-08 3.31D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.61D-10 2.32D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.70D-12 1.28D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.19D-15 7.69D-09. InvSVY: IOpt=1 It= 1 EMax= 2.22D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000074190 -0.000119694 0.000397034 2 6 -0.000168440 -0.000591070 -0.000488413 3 1 -0.000138966 0.000075099 0.000093129 4 1 -0.000015881 -0.000061741 -0.000022359 5 1 0.000139226 -0.000144662 -0.000110854 6 6 0.000025233 -0.000007701 0.000116515 7 1 0.000005072 -0.000005219 0.000004801 8 1 0.000007374 0.000000959 0.000010146 9 6 0.000074191 0.000119694 0.000397034 10 6 0.000168440 0.000591070 -0.000488413 11 1 0.000138966 -0.000075099 0.000093129 12 1 0.000015881 0.000061741 -0.000022358 13 1 -0.000139226 0.000144662 -0.000110854 14 6 -0.000025233 0.000007701 0.000116516 15 1 -0.000005072 0.000005219 0.000004801 16 1 -0.000007375 -0.000000959 0.000010146 ------------------------------------------------------------------- Cartesian Forces: Max 0.000591070 RMS 0.000193546 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 = 0.000000234 at pt 15 Maximum DWI gradient std dev = 0.146693522 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 = 0.31403 NET REACTION COORDINATE UP TO THIS POINT = 10.36874 # 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 0.277463 -1.542788 0.011073 2 6 0 -0.368735 -1.873616 1.108391 3 1 0 1.304937 -1.841420 -0.113409 4 1 0 0.097423 -2.442045 1.890623 5 1 0 -1.390592 -1.585118 1.272989 6 6 0 -0.295027 -0.720632 -1.115567 7 1 0 -1.374855 -0.666250 -1.032099 8 1 0 -0.061385 -1.193943 -2.064504 9 6 0 -0.277463 1.542788 0.011073 10 6 0 0.368735 1.873616 1.108391 11 1 0 -1.304937 1.841420 -0.113409 12 1 0 -0.097423 2.442045 1.890623 13 1 0 1.390592 1.585118 1.272989 14 6 0 0.295027 0.720632 -1.115567 15 1 0 1.374855 0.666250 -1.032099 16 1 0 0.061385 1.193943 -2.064504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315723 0.000000 3 H 1.077209 2.072440 0.000000 4 H 2.091360 1.073453 2.415571 0.000000 5 H 2.092040 1.074484 3.041984 1.824824 0.000000 6 C 1.507648 2.506151 2.195535 3.486324 2.766369 7 H 2.141654 2.655505 3.066970 3.723352 2.481531 8 H 2.131790 3.259399 2.468367 4.150423 3.613679 9 C 3.135079 3.589464 3.737960 4.421780 3.551801 10 C 3.589464 3.819110 4.021288 4.394362 3.883962 11 H 3.737960 4.021288 4.513840 4.932629 3.697378 12 H 4.421780 4.394362 4.932629 4.887974 4.274553 13 H 3.551801 3.883962 3.697378 4.274553 4.217272 14 C 2.528378 3.480903 2.930589 4.367923 3.723304 15 H 2.678119 3.751362 2.671570 4.453721 4.246150 16 H 3.441570 4.434206 3.816625 5.372592 4.579332 6 7 8 9 10 6 C 0.000000 7 H 1.084414 0.000000 8 H 1.085861 1.752007 0.000000 9 C 2.528378 2.678119 3.441570 0.000000 10 C 3.480903 3.751362 4.434206 1.315723 0.000000 11 H 2.930589 2.671570 3.816625 1.077209 2.072440 12 H 4.367923 4.453721 5.372592 2.091360 1.073453 13 H 3.723304 4.246150 4.579332 2.092040 1.074484 14 C 1.557371 2.172306 2.166359 1.507648 2.506151 15 H 2.172306 3.055563 2.566898 2.141654 2.655505 16 H 2.166359 2.566898 2.391041 2.131790 3.259399 11 12 13 14 15 11 H 0.000000 12 H 2.415571 0.000000 13 H 3.041984 1.824824 0.000000 14 C 2.195535 3.486324 2.766369 0.000000 15 H 3.066970 3.723352 2.481531 1.084414 0.000000 16 H 2.468367 4.150423 3.613679 1.085861 1.752007 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): 5.1568370 2.5282473 1.9210616 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.8127980204 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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: "chk.chk" B after Tr= 0.000000 0.000000 -0.000223 Rot= 1.000000 0.000000 0.000000 -0.000262 Ang= -0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723170. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690885166 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= 4.46D-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= 1.08D-03 7.93D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.12D-05 4.98D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.47D-08 3.34D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.67D-10 2.34D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.72D-12 1.19D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.21D-15 7.64D-09. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000070851 -0.000106701 0.000424907 2 6 -0.000165991 -0.000471639 -0.000488363 3 1 -0.000179196 0.000081584 0.000103980 4 1 -0.000019616 -0.000050993 -0.000014918 5 1 0.000181818 -0.000138564 -0.000120745 6 6 0.000046186 -0.000015546 0.000084631 7 1 0.000010700 -0.000008734 -0.000000544 8 1 0.000012226 0.000001634 0.000011052 9 6 0.000070851 0.000106701 0.000424907 10 6 0.000165991 0.000471639 -0.000488363 11 1 0.000179196 -0.000081584 0.000103980 12 1 0.000019616 0.000050993 -0.000014918 13 1 -0.000181818 0.000138564 -0.000120745 14 6 -0.000046186 0.000015546 0.000084631 15 1 -0.000010700 0.000008734 -0.000000544 16 1 -0.000012226 -0.000001633 0.000011052 ------------------------------------------------------------------- Cartesian Forces: Max 0.000488363 RMS 0.000184286 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 = 0.000000313 at pt 17 Maximum DWI gradient std dev = 0.193861607 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 = 0.31411 NET REACTION COORDINATE UP TO THIS POINT = 10.68285 # 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 0.278478 -1.541779 0.016635 2 6 0 -0.378444 -1.897051 1.099838 3 1 0 1.313424 -1.819314 -0.094641 4 1 0 0.086374 -2.464678 1.883425 5 1 0 -1.408421 -1.630568 1.251031 6 6 0 -0.292449 -0.721394 -1.112061 7 1 0 -1.372828 -0.671061 -1.032414 8 1 0 -0.053926 -1.194665 -2.059934 9 6 0 -0.278478 1.541779 0.016635 10 6 0 0.378444 1.897051 1.099838 11 1 0 -1.313424 1.819314 -0.094641 12 1 0 -0.086374 2.464678 1.883425 13 1 0 1.408421 1.630568 1.251031 14 6 0 0.292449 0.721394 -1.112061 15 1 0 1.372828 0.671061 -1.032414 16 1 0 0.053926 1.194665 -2.059934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315710 0.000000 3 H 1.077274 2.072495 0.000000 4 H 2.091303 1.073436 2.415551 0.000000 5 H 2.092187 1.074582 3.042186 1.824849 0.000000 6 C 1.507629 2.506404 2.195314 3.486472 2.766983 7 H 2.141371 2.652989 3.068200 3.721351 2.477104 8 H 2.131460 3.253124 2.474310 4.145201 3.603770 9 C 3.133454 3.606781 3.720683 4.435056 3.586682 10 C 3.606781 3.868861 4.014018 4.441170 3.957252 11 H 3.720683 4.014018 4.487755 4.921866 3.704260 12 H 4.435056 4.441170 4.921866 4.932382 4.349572 13 H 3.586682 3.957252 3.704260 4.349572 4.309247 14 C 2.529052 3.492685 2.921084 4.377952 3.742845 15 H 2.682306 3.769436 2.661751 4.471011 4.271647 16 H 3.442483 4.441825 3.812189 5.379770 4.591611 6 7 8 9 10 6 C 0.000000 7 H 1.084479 0.000000 8 H 1.085975 1.751987 0.000000 9 C 2.529052 2.682306 3.442483 0.000000 10 C 3.492685 3.769436 4.441825 1.315710 0.000000 11 H 2.921084 2.661751 3.812189 1.077274 2.072495 12 H 4.377952 4.471011 5.379770 2.091303 1.073436 13 H 3.742845 4.271647 4.591611 2.092187 1.074582 14 C 1.556838 2.172193 2.165576 1.507629 2.506404 15 H 2.172193 3.056128 2.563661 2.141371 2.652989 16 H 2.165576 2.563661 2.391763 2.131460 3.253124 11 12 13 14 15 11 H 0.000000 12 H 2.415551 0.000000 13 H 3.042186 1.824849 0.000000 14 C 2.195314 3.486472 2.766983 0.000000 15 H 3.068200 3.721351 2.477104 1.084479 0.000000 16 H 2.474310 4.145201 3.603770 1.085975 1.751987 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): 5.1931490 2.4942586 1.9086328 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.5850328207 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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: "chk.chk" B after Tr= 0.000000 0.000000 -0.000250 Rot= 1.000000 0.000000 0.000000 -0.000279 Ang= -0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723022. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690988900 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= 4.42D-02 3.39D-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 8.06D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.14D-05 4.88D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.53D-08 3.36D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.72D-10 2.34D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.75D-12 1.27D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.24D-15 7.57D-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 -0.000069807 -0.000101734 0.000439329 2 6 -0.000159900 -0.000383084 -0.000483788 3 1 -0.000215457 0.000084971 0.000109921 4 1 -0.000023613 -0.000042373 -0.000010709 5 1 0.000219873 -0.000132433 -0.000126137 6 6 0.000057387 -0.000020483 0.000060616 7 1 0.000017961 -0.000011266 -0.000003684 8 1 0.000014087 0.000003975 0.000014454 9 6 0.000069807 0.000101734 0.000439329 10 6 0.000159899 0.000383084 -0.000483788 11 1 0.000215457 -0.000084971 0.000109921 12 1 0.000023613 0.000042373 -0.000010709 13 1 -0.000219873 0.000132433 -0.000126137 14 6 -0.000057387 0.000020483 0.000060617 15 1 -0.000017961 0.000011266 -0.000003684 16 1 -0.000014087 -0.000003975 0.000014453 ------------------------------------------------------------------- Cartesian Forces: Max 0.000483788 RMS 0.000179451 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 = 0.000000368 at pt 21 Maximum DWI gradient std dev = 0.238427826 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 = 0.31420 NET REACTION COORDINATE UP TO THIS POINT = 10.99705 # 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 0.279425 -1.539990 0.022887 2 6 0 -0.388454 -1.919604 1.091015 3 1 0 1.321524 -1.795661 -0.073487 4 1 0 0.074504 -2.485630 1.876837 5 1 0 -1.426227 -1.675847 1.227080 6 6 0 -0.289272 -0.722377 -1.108932 7 1 0 -1.370293 -0.676922 -1.034349 8 1 0 -0.044420 -1.195774 -2.055257 9 6 0 -0.279425 1.539990 0.022887 10 6 0 0.388454 1.919604 1.091015 11 1 0 -1.321524 1.795661 -0.073487 12 1 0 -0.074504 2.485630 1.876837 13 1 0 1.426227 1.675847 1.227080 14 6 0 0.289272 0.722377 -1.108932 15 1 0 1.370293 0.676922 -1.034349 16 1 0 0.044420 1.195774 -2.055257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315700 0.000000 3 H 1.077324 2.072548 0.000000 4 H 2.091258 1.073421 2.415549 0.000000 5 H 2.092316 1.074664 3.042362 1.824863 0.000000 6 C 1.507621 2.506583 2.195164 3.486576 2.767441 7 H 2.141075 2.650555 3.069318 3.719391 2.472861 8 H 2.131207 3.246740 2.480540 4.139956 3.593550 9 C 3.130270 3.622372 3.701201 4.446123 3.620338 10 C 3.622372 3.917027 4.003733 4.485774 4.029746 11 H 3.701201 4.003733 4.459068 4.907352 3.708612 12 H 4.446123 4.485774 4.907352 4.973492 4.423486 13 H 3.620338 4.029746 3.708612 4.423486 4.401176 14 C 2.529707 3.504161 2.911736 4.387739 3.761831 15 H 2.687460 3.788444 2.653167 4.489522 4.297686 16 H 3.443590 4.448819 3.808817 5.386558 4.602472 6 7 8 9 10 6 C 0.000000 7 H 1.084544 0.000000 8 H 1.086088 1.751971 0.000000 9 C 2.529707 2.687460 3.443590 0.000000 10 C 3.504161 3.788444 4.448819 1.315700 0.000000 11 H 2.911736 2.653167 3.808817 1.077324 2.072548 12 H 4.387739 4.489522 5.386558 2.091258 1.073421 13 H 3.761831 4.297686 4.602472 2.092316 1.074664 14 C 1.556286 2.172039 2.164759 1.507621 2.506583 15 H 2.172039 3.056747 2.559424 2.141075 2.650555 16 H 2.164759 2.559424 2.393197 2.131207 3.246740 11 12 13 14 15 11 H 0.000000 12 H 2.415549 0.000000 13 H 3.042362 1.824863 0.000000 14 C 2.195164 3.486576 2.767441 0.000000 15 H 3.069318 3.719391 2.472861 1.084544 0.000000 16 H 2.480540 4.139956 3.593550 1.086088 1.751971 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): 5.2297961 2.4625986 1.8970093 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.3776804731 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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: "chk.chk" B after Tr= 0.000000 0.000000 -0.000271 Rot= 1.000000 0.000000 0.000000 -0.000289 Ang= -0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723052. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691084343 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= 4.44D-02 3.44D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.12D-03 8.19D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.15D-05 4.77D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.60D-08 3.38D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.78D-10 2.33D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.77D-12 1.33D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.28D-15 7.48D-09. InvSVY: IOpt=1 It= 1 EMax= 2.50D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000070834 -0.000101582 0.000444009 2 6 -0.000150835 -0.000317441 -0.000476165 3 1 -0.000245205 0.000084947 0.000111566 4 1 -0.000027144 -0.000035654 -0.000008693 5 1 0.000250887 -0.000125185 -0.000127382 6 6 0.000062240 -0.000023358 0.000043382 7 1 0.000024906 -0.000012899 -0.000005315 8 1 0.000014160 0.000006747 0.000018599 9 6 0.000070835 0.000101582 0.000444009 10 6 0.000150835 0.000317441 -0.000476165 11 1 0.000245205 -0.000084947 0.000111566 12 1 0.000027144 0.000035653 -0.000008693 13 1 -0.000250887 0.000125185 -0.000127382 14 6 -0.000062240 0.000023358 0.000043382 15 1 -0.000024907 0.000012899 -0.000005315 16 1 -0.000014160 -0.000006747 0.000018599 ------------------------------------------------------------------- Cartesian Forces: Max 0.000476165 RMS 0.000176441 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 = 0.000000413 at pt 23 Maximum DWI gradient std dev = 0.277079877 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 = 0.31426 NET REACTION COORDINATE UP TO THIS POINT = 11.31131 # 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 0.280189 -1.537638 0.029666 2 6 0 -0.398537 -1.941482 1.081949 3 1 0 1.328925 -1.770933 -0.050502 4 1 0 0.062134 -2.505351 1.870641 5 1 0 -1.443569 -1.720916 1.201562 6 6 0 -0.285704 -0.723494 -1.106055 7 1 0 -1.367398 -0.683456 -1.037450 8 1 0 -0.033495 -1.197131 -2.050453 9 6 0 -0.280189 1.537638 0.029666 10 6 0 0.398537 1.941482 1.081949 11 1 0 -1.328925 1.770933 -0.050502 12 1 0 -0.062134 2.505351 1.870641 13 1 0 1.443569 1.720916 1.201562 14 6 0 0.285704 0.723494 -1.106055 15 1 0 1.367398 0.683456 -1.037450 16 1 0 0.033495 1.197131 -2.050453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315696 0.000000 3 H 1.077358 2.072597 0.000000 4 H 2.091220 1.073407 2.415558 0.000000 5 H 2.092432 1.074732 3.042513 1.824869 0.000000 6 C 1.507623 2.506708 2.195073 3.486649 2.767778 7 H 2.140773 2.648239 3.070314 3.717507 2.468866 8 H 2.131018 3.240255 2.487014 4.134678 3.583051 9 C 3.125916 3.636699 3.679989 4.455573 3.653077 10 C 3.636699 3.963929 3.991251 4.528744 4.101319 11 H 3.679989 3.991251 4.428203 4.890034 3.711309 12 H 4.455573 4.528744 4.890034 5.012242 4.496372 13 H 3.653077 4.101319 3.711309 4.496372 4.492413 14 C 2.530339 3.515344 2.902528 4.397288 3.780294 15 H 2.693329 3.807975 2.645670 4.508791 4.323854 16 H 3.444810 4.455275 3.806224 5.392973 4.612191 6 7 8 9 10 6 C 0.000000 7 H 1.084606 0.000000 8 H 1.086199 1.751951 0.000000 9 C 2.530339 2.693329 3.444810 0.000000 10 C 3.515344 3.807975 4.455275 1.315696 0.000000 11 H 2.902528 2.645670 3.806224 1.077358 2.072597 12 H 4.397288 4.508791 5.392973 2.091220 1.073407 13 H 3.780294 4.323854 4.612191 2.092432 1.074732 14 C 1.555726 2.171857 2.163926 1.507623 2.506708 15 H 2.171857 3.057377 2.554463 2.140773 2.648239 16 H 2.163926 2.554463 2.395198 2.131018 3.240255 11 12 13 14 15 11 H 0.000000 12 H 2.415558 0.000000 13 H 3.042513 1.824869 0.000000 14 C 2.195073 3.486649 2.767778 0.000000 15 H 3.070314 3.717507 2.468866 1.084606 0.000000 16 H 2.487014 4.134678 3.583051 1.086199 1.751951 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): 5.2673130 2.4327700 1.8859553 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.1867627434 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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: "chk.chk" B after Tr= 0.000000 0.000000 -0.000286 Rot= 1.000000 0.000000 0.000000 -0.000295 Ang= -0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723022. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691173148 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= 4.46D-02 3.48D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.14D-03 8.32D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.17D-05 4.65D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.66D-08 3.40D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.84D-10 2.27D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.79D-12 1.42D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.33D-15 7.52D-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 -0.000073580 -0.000104354 0.000442581 2 6 -0.000139343 -0.000267068 -0.000467004 3 1 -0.000268513 0.000081951 0.000109957 4 1 -0.000029835 -0.000030524 -0.000007922 5 1 0.000275083 -0.000116571 -0.000125396 6 6 0.000063183 -0.000024759 0.000031354 7 1 0.000030559 -0.000013756 -0.000005980 8 1 0.000013270 0.000009242 0.000022411 9 6 0.000073581 0.000104354 0.000442581 10 6 0.000139343 0.000267068 -0.000467005 11 1 0.000268513 -0.000081951 0.000109957 12 1 0.000029835 0.000030523 -0.000007922 13 1 -0.000275083 0.000116571 -0.000125396 14 6 -0.000063183 0.000024759 0.000031354 15 1 -0.000030559 0.000013756 -0.000005980 16 1 -0.000013270 -0.000009242 0.000022411 ------------------------------------------------------------------- Cartesian Forces: Max 0.000467005 RMS 0.000173961 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 = 0.000000449 at pt 23 Maximum DWI gradient std dev = 0.309881236 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 = 0.31429 NET REACTION COORDINATE UP TO THIS POINT = 11.62560 # 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 0.280691 -1.534895 0.036855 2 6 0 -0.408537 -1.962870 1.072647 3 1 0 1.335413 -1.745487 -0.026098 4 1 0 0.049480 -2.524218 1.864657 5 1 0 -1.460152 -1.765783 1.174781 6 6 0 -0.281902 -0.724683 -1.103326 7 1 0 -1.364252 -0.690389 -1.041368 8 1 0 -0.021621 -1.198633 -2.045497 9 6 0 -0.280691 1.534895 0.036855 10 6 0 0.408537 1.962870 1.072647 11 1 0 -1.335413 1.745487 -0.026098 12 1 0 -0.049480 2.524218 1.864657 13 1 0 1.460152 1.765783 1.174781 14 6 0 0.281902 0.724683 -1.103326 15 1 0 1.364252 0.690389 -1.041368 16 1 0 0.021621 1.198633 -2.045497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315699 0.000000 3 H 1.077381 2.072645 0.000000 4 H 2.091191 1.073393 2.415574 0.000000 5 H 2.092539 1.074787 3.042647 1.824867 0.000000 6 C 1.507636 2.506791 2.195032 3.486699 2.768021 7 H 2.140465 2.646064 3.071188 3.715717 2.465155 8 H 2.130881 3.233663 2.493705 4.129350 3.572285 9 C 3.120699 3.650147 3.657412 4.463886 3.685171 10 C 3.650147 4.009868 3.977216 4.570576 4.171964 11 H 3.657412 3.977216 4.395475 4.870653 3.713043 12 H 4.463886 4.570576 4.870653 5.049406 4.568373 13 H 3.685171 4.171964 3.713043 4.568373 4.582590 14 C 2.530950 3.526260 2.893449 4.406621 3.798282 15 H 2.699734 3.827744 2.639147 4.528500 4.349869 16 H 3.446082 4.461272 3.804190 5.399046 4.620996 6 7 8 9 10 6 C 0.000000 7 H 1.084664 0.000000 8 H 1.086305 1.751925 0.000000 9 C 2.530950 2.699734 3.446082 0.000000 10 C 3.526260 3.827744 4.461272 1.315699 0.000000 11 H 2.893449 2.639147 3.804190 1.077381 2.072645 12 H 4.406621 4.528500 5.399046 2.091191 1.073393 13 H 3.798282 4.349869 4.620996 2.092539 1.074787 14 C 1.555165 2.171656 2.163089 1.507636 2.506791 15 H 2.171656 3.057987 2.548985 2.140465 2.646064 16 H 2.163089 2.548985 2.397655 2.130881 3.233663 11 12 13 14 15 11 H 0.000000 12 H 2.415574 0.000000 13 H 3.042647 1.824867 0.000000 14 C 2.195032 3.486699 2.768021 0.000000 15 H 3.071188 3.715717 2.465155 1.084664 0.000000 16 H 2.493705 4.129350 3.572285 1.086305 1.751925 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): 5.3061815 2.4043558 1.8752748 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.0087991465 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.43D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 -0.000298 Rot= 1.000000 0.000000 0.000000 -0.000297 Ang= -0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723022. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691256163 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= 4.49D-02 3.51D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.16D-03 8.45D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.18D-05 4.54D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.73D-08 3.42D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.89D-10 2.31D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.81D-12 1.50D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.37D-15 7.66D-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 -0.000077551 -0.000109087 0.000437372 2 6 -0.000125802 -0.000225725 -0.000456952 3 1 -0.000286583 0.000076637 0.000106001 4 1 -0.000031633 -0.000026568 -0.000007773 5 1 0.000293823 -0.000106678 -0.000121044 6 6 0.000061672 -0.000025097 0.000022938 7 1 0.000034751 -0.000013993 -0.000006035 8 1 0.000011858 0.000011237 0.000025492 9 6 0.000077551 0.000109087 0.000437373 10 6 0.000125801 0.000225725 -0.000456953 11 1 0.000286583 -0.000076637 0.000106001 12 1 0.000031633 0.000026568 -0.000007773 13 1 -0.000293823 0.000106678 -0.000121044 14 6 -0.000061672 0.000025097 0.000022938 15 1 -0.000034751 0.000013993 -0.000006034 16 1 -0.000011858 -0.000011237 0.000025492 ------------------------------------------------------------------- Cartesian Forces: Max 0.000456953 RMS 0.000171449 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 = 0.338639865 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 = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 11.93991 # 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 0.280879 -1.531890 0.044368 2 6 0 -0.418354 -1.983913 1.063112 3 1 0 1.340845 -1.719582 -0.000566 4 1 0 0.036687 -2.542517 1.858752 5 1 0 -1.475782 -1.810467 1.146950 6 6 0 -0.277971 -0.725902 -1.100669 7 1 0 -1.360932 -0.697532 -1.045851 8 1 0 -0.009131 -1.200209 -2.040370 9 6 0 -0.280879 1.531890 0.044368 10 6 0 0.418354 1.983913 1.063112 11 1 0 -1.340845 1.719582 -0.000566 12 1 0 -0.036687 2.542517 1.858752 13 1 0 1.475782 1.810467 1.146950 14 6 0 0.277971 0.725902 -1.100669 15 1 0 1.360932 0.697532 -1.045851 16 1 0 0.009131 1.200209 -2.040370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315709 0.000000 3 H 1.077393 2.072694 0.000000 4 H 2.091169 1.073380 2.415598 0.000000 5 H 2.092642 1.074833 3.042769 1.824862 0.000000 6 C 1.507661 2.506840 2.195039 3.486729 2.768181 7 H 2.140157 2.644041 3.071938 3.714031 2.461746 8 H 2.130786 3.226957 2.500596 4.123960 3.561248 9 C 3.114854 3.663005 3.633741 4.471424 3.716831 10 C 3.663005 4.055086 3.962105 4.611646 4.241709 11 H 3.633741 3.962105 4.361113 4.849757 3.714330 12 H 4.471424 4.611646 4.849757 5.085563 4.639626 13 H 3.716831 4.241709 3.714330 4.639626 4.671498 14 C 2.531549 3.536935 2.884496 4.415762 3.815837 15 H 2.706550 3.847561 2.633527 4.548435 4.375544 16 H 3.447367 4.466875 3.802557 5.404804 4.629054 6 7 8 9 10 6 C 0.000000 7 H 1.084718 0.000000 8 H 1.086406 1.751889 0.000000 9 C 2.531549 2.706550 3.447367 0.000000 10 C 3.536935 3.847561 4.466875 1.315709 0.000000 11 H 2.884496 2.633527 3.802557 1.077393 2.072694 12 H 4.415762 4.548435 5.404804 2.091169 1.073380 13 H 3.815837 4.375544 4.629054 2.092642 1.074833 14 C 1.554608 2.171445 2.162259 1.507661 2.506840 15 H 2.171445 3.058553 2.543140 2.140157 2.644041 16 H 2.162259 2.543140 2.400487 2.130786 3.226957 11 12 13 14 15 11 H 0.000000 12 H 2.415598 0.000000 13 H 3.042769 1.824862 0.000000 14 C 2.195039 3.486729 2.768181 0.000000 15 H 3.071938 3.714031 2.461746 1.084718 0.000000 16 H 2.500596 4.123960 3.561248 1.086406 1.751889 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): 5.3467963 2.3770427 1.8648204 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.8410750425 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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: "chk.chk" B after Tr= 0.000000 0.000000 -0.000308 Rot= 1.000000 0.000000 0.000000 -0.000298 Ang= -0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723052. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691333647 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= 4.51D-02 3.53D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.17D-03 8.57D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.19D-05 4.58D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.79D-08 3.44D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.95D-10 2.34D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.84D-12 1.57D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.40D-15 7.72D-09. InvSVY: IOpt=1 It= 1 EMax= 2.78D-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 -0.000082218 -0.000115362 0.000429443 2 6 -0.000110366 -0.000188723 -0.000445872 3 1 -0.000300684 0.000069543 0.000100284 4 1 -0.000032617 -0.000023371 -0.000007890 5 1 0.000308516 -0.000095619 -0.000114900 6 6 0.000058443 -0.000024642 0.000016815 7 1 0.000037669 -0.000013745 -0.000005680 8 1 0.000010111 0.000012743 0.000027800 9 6 0.000082218 0.000115362 0.000429444 10 6 0.000110366 0.000188723 -0.000445872 11 1 0.000300684 -0.000069543 0.000100284 12 1 0.000032617 0.000023371 -0.000007890 13 1 -0.000308516 0.000095619 -0.000114900 14 6 -0.000058443 0.000024642 0.000016815 15 1 -0.000037669 0.000013745 -0.000005680 16 1 -0.000010111 -0.000012743 0.000027800 ------------------------------------------------------------------- Cartesian Forces: Max 0.000445872 RMS 0.000168643 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 = 0.000000449 at pt 46 Maximum DWI gradient std dev = 0.365890029 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 = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 12.25421 # 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 0.280715 -1.528719 0.052145 2 6 0 -0.427920 -2.004716 1.053344 3 1 0 1.345126 -1.693414 0.025880 4 1 0 0.023848 -2.560459 1.852828 5 1 0 -1.490332 -1.854977 1.118219 6 6 0 -0.273989 -0.727121 -1.098027 7 1 0 -1.357493 -0.704752 -1.050716 8 1 0 0.003741 -1.201809 -2.035057 9 6 0 -0.280715 1.528719 0.052145 10 6 0 0.427920 2.004716 1.053344 11 1 0 -1.345126 1.693414 0.025880 12 1 0 -0.023848 2.560459 1.852828 13 1 0 1.490332 1.854977 1.118219 14 6 0 0.273989 0.727121 -1.098027 15 1 0 1.357493 0.704752 -1.050716 16 1 0 -0.003741 1.201809 -2.035057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315727 0.000000 3 H 1.077397 2.072747 0.000000 4 H 2.091155 1.073368 2.415632 0.000000 5 H 2.092742 1.074873 3.042882 1.824855 0.000000 6 C 1.507697 2.506859 2.195091 3.486744 2.768266 7 H 2.139848 2.642174 3.072566 3.712454 2.458646 8 H 2.130726 3.220126 2.507678 4.118493 3.549934 9 C 3.108557 3.675491 3.609181 4.478459 3.748211 10 C 3.675491 4.099757 3.946279 4.652232 4.310583 11 H 3.609181 3.946279 4.325281 4.827759 3.715557 12 H 4.478459 4.652232 4.827759 5.121139 4.710233 13 H 3.748211 4.310583 3.715557 4.710233 4.759004 14 C 2.532144 3.547395 2.875672 4.424737 3.832989 15 H 2.713695 3.867297 2.628766 4.568454 4.400750 16 H 3.448639 4.472131 3.801213 5.410274 4.636490 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 2.532144 2.713695 3.448639 0.000000 10 C 3.547395 3.867297 4.472131 1.315727 0.000000 11 H 2.875672 2.628766 3.801213 1.077397 2.072747 12 H 4.424737 4.568454 5.410274 2.091155 1.073368 13 H 3.832989 4.400750 4.636490 2.092742 1.074873 14 C 1.554059 2.171228 2.161442 1.507697 2.506859 15 H 2.171228 3.059060 2.537035 2.139848 2.642174 16 H 2.161442 2.537035 2.403630 2.130726 3.220126 11 12 13 14 15 11 H 0.000000 12 H 2.415632 0.000000 13 H 3.042882 1.824855 0.000000 14 C 2.195091 3.486744 2.768266 0.000000 15 H 3.072566 3.712454 2.458646 1.084767 0.000000 16 H 2.507678 4.118493 3.549934 1.086503 1.751842 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): 5.3894769 2.3506021 1.8544844 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.6815216014 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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: "chk.chk" B after Tr= 0.000000 0.000000 -0.000316 Rot= 1.000000 0.000000 0.000000 -0.000297 Ang= -0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722995. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691405396 A.U. after 10 cycles NFock= 10 Conv=0.25D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698750. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.53D-02 3.54D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.19D-03 8.69D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.21D-05 4.62D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.86D-08 3.51D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.00D-10 2.36D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.86D-12 1.59D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.43D-15 7.89D-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 -0.000087096 -0.000123051 0.000419027 2 6 -0.000092996 -0.000152641 -0.000433189 3 1 -0.000311717 0.000061011 0.000093118 4 1 -0.000032863 -0.000020588 -0.000008077 5 1 0.000320177 -0.000083426 -0.000107268 6 6 0.000053781 -0.000023543 0.000012019 7 1 0.000039545 -0.000013100 -0.000005022 8 1 0.000008087 0.000013843 0.000029392 9 6 0.000087096 0.000123051 0.000419027 10 6 0.000092996 0.000152641 -0.000433189 11 1 0.000311717 -0.000061011 0.000093118 12 1 0.000032863 0.000020588 -0.000008077 13 1 -0.000320177 0.000083426 -0.000107268 14 6 -0.000053781 0.000023543 0.000012019 15 1 -0.000039545 0.000013100 -0.000005022 16 1 -0.000008087 -0.000013843 0.000029392 ------------------------------------------------------------------- Cartesian Forces: Max 0.000433189 RMS 0.000165390 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 = 0.394348686 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 = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 12.56852 # 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 0.280177 -1.525461 0.060138 2 6 0 -0.437188 -2.025361 1.043344 3 1 0 1.348189 -1.667147 0.053074 4 1 0 0.011030 -2.578209 1.846807 5 1 0 -1.503714 -1.899312 1.088705 6 6 0 -0.270012 -0.728321 -1.095354 7 1 0 -1.353979 -0.711948 -1.055820 8 1 0 0.016815 -1.203399 -2.029547 9 6 0 -0.280177 1.525461 0.060138 10 6 0 0.437188 2.025361 1.043344 11 1 0 -1.348189 1.667147 0.053074 12 1 0 -0.011030 2.578209 1.846807 13 1 0 1.503714 1.899312 1.088705 14 6 0 0.270012 0.728321 -1.095354 15 1 0 1.353979 0.711948 -1.055820 16 1 0 -0.016815 1.203399 -2.029547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315753 0.000000 3 H 1.077392 2.072805 0.000000 4 H 2.091149 1.073356 2.415679 0.000000 5 H 2.092840 1.074906 3.042988 1.824848 0.000000 6 C 1.507748 2.506849 2.195189 3.486744 2.768276 7 H 2.139540 2.640465 3.073071 3.710987 2.455859 8 H 2.130697 3.213161 2.514941 4.112938 3.538333 9 C 3.101955 3.687776 3.583904 4.485209 3.779426 10 C 3.687776 4.144019 3.930035 4.692550 4.378609 11 H 3.583904 3.930035 4.288119 4.804997 3.717034 12 H 4.485209 4.692550 4.804997 5.156465 4.780273 13 H 3.779426 4.378609 3.717034 4.780273 4.845014 14 C 2.532746 3.557658 2.866988 4.433568 3.849762 15 H 2.721105 3.886854 2.624838 4.588452 4.425390 16 H 3.449879 4.477083 3.800076 5.415483 4.643401 6 7 8 9 10 6 C 0.000000 7 H 1.084811 0.000000 8 H 1.086594 1.751783 0.000000 9 C 2.532746 2.721105 3.449879 0.000000 10 C 3.557658 3.886854 4.477083 1.315753 0.000000 11 H 2.866988 2.624838 3.800076 1.077392 2.072805 12 H 4.433568 4.588452 5.415483 2.091149 1.073356 13 H 3.849762 4.425390 4.643401 2.092840 1.074906 14 C 1.553522 2.171010 2.160640 1.507748 2.506849 15 H 2.171010 3.059496 2.530752 2.139540 2.640465 16 H 2.160640 2.530752 2.407033 2.130697 3.213161 11 12 13 14 15 11 H 0.000000 12 H 2.415679 0.000000 13 H 3.042988 1.824848 0.000000 14 C 2.195189 3.486744 2.768276 0.000000 15 H 3.073071 3.710987 2.455859 1.084811 0.000000 16 H 2.514941 4.112938 3.538333 1.086594 1.751783 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): 5.4344978 2.3248582 1.8441835 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.5284663241 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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: "chk.chk" B after Tr= 0.000000 0.000000 -0.000323 Rot= 1.000000 0.000000 0.000000 -0.000294 Ang= -0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722995. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691470821 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= 4.54D-02 3.54D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.20D-03 8.79D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.22D-05 4.64D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.91D-08 3.57D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.04D-10 2.37D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.88D-12 1.58D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.46D-15 8.20D-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 -0.000091767 -0.000132163 0.000405930 2 6 -0.000073524 -0.000114971 -0.000418164 3 1 -0.000320120 0.000051224 0.000084638 4 1 -0.000032392 -0.000017956 -0.000008208 5 1 0.000329338 -0.000070066 -0.000098265 6 6 0.000047738 -0.000021872 0.000007880 7 1 0.000040526 -0.000012105 -0.000004111 8 1 0.000005790 0.000014599 0.000030302 9 6 0.000091767 0.000132163 0.000405930 10 6 0.000073524 0.000114971 -0.000418164 11 1 0.000320120 -0.000051224 0.000084638 12 1 0.000032392 0.000017956 -0.000008208 13 1 -0.000329338 0.000070066 -0.000098266 14 6 -0.000047738 0.000021872 0.000007880 15 1 -0.000040526 0.000012105 -0.000004111 16 1 -0.000005790 -0.000014599 0.000030301 ------------------------------------------------------------------- Cartesian Forces: Max 0.000418164 RMS 0.000161590 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 = 0.427148116 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 = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 12.88283 # 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 0.279243 -1.522192 0.068305 2 6 0 -0.446121 -2.045921 1.033111 3 1 0 1.349986 -1.640938 0.080863 4 1 0 -0.001708 -2.595917 1.840620 5 1 0 -1.515859 -1.943463 1.058515 6 6 0 -0.266091 -0.729484 -1.092609 7 1 0 -1.350432 -0.719032 -1.061037 8 1 0 0.029930 -1.204949 -2.023832 9 6 0 -0.279243 1.522192 0.068305 10 6 0 0.446121 2.045921 1.033111 11 1 0 -1.349986 1.640938 0.080863 12 1 0 0.001708 2.595917 1.840620 13 1 0 1.515859 1.943463 1.058515 14 6 0 0.266091 0.729484 -1.092609 15 1 0 1.350432 0.719032 -1.061037 16 1 0 -0.029930 1.204949 -2.023832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315787 0.000000 3 H 1.077380 2.072869 0.000000 4 H 2.091152 1.073344 2.415741 0.000000 5 H 2.092935 1.074935 3.043090 1.824839 0.000000 6 C 1.507812 2.506811 2.195333 3.486732 2.768212 7 H 2.139235 2.638915 3.073452 3.709632 2.453385 8 H 2.130689 3.206050 2.522375 4.107283 3.526433 9 C 3.095188 3.700018 3.558081 4.491876 3.810577 10 C 3.700018 4.187991 3.913652 4.732788 4.445806 11 H 3.558081 3.913652 4.249771 4.781792 3.719038 12 H 4.491876 4.732788 4.781792 5.191835 4.849811 13 H 3.810577 4.445806 3.719038 4.849811 4.929453 14 C 2.533366 3.567745 2.858455 4.442279 3.866177 15 H 2.728726 3.906152 2.621716 4.608339 4.449383 16 H 3.451076 4.481771 3.799076 5.420458 4.649876 6 7 8 9 10 6 C 0.000000 7 H 1.084851 0.000000 8 H 1.086679 1.751710 0.000000 9 C 2.533366 2.728726 3.451076 0.000000 10 C 3.567745 3.906152 4.481771 1.315787 0.000000 11 H 2.858455 2.621716 3.799076 1.077380 2.072869 12 H 4.442279 4.608339 5.420458 2.091152 1.073344 13 H 3.866177 4.449383 4.649876 2.092935 1.074935 14 C 1.553000 2.170793 2.159857 1.507812 2.506811 15 H 2.170793 3.059853 2.524362 2.139235 2.638915 16 H 2.159857 2.524362 2.410642 2.130689 3.206050 11 12 13 14 15 11 H 0.000000 12 H 2.415741 0.000000 13 H 3.043090 1.824839 0.000000 14 C 2.195333 3.486732 2.768212 0.000000 15 H 3.073452 3.709632 2.453385 1.084851 0.000000 16 H 2.522375 4.107283 3.526433 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): 5.4821210 2.2996580 1.8338454 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.3803797791 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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: "chk.chk" B after Tr= 0.000000 0.000000 -0.000330 Rot= 1.000000 0.000000 0.000000 -0.000291 Ang= -0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722995. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691529009 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= 4.56D-02 3.53D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.22D-03 8.88D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.23D-05 4.65D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.97D-08 3.63D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.09D-10 2.47D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.90D-12 1.55D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.48D-15 8.50D-09. InvSVY: IOpt=1 It= 1 EMax= 2.78D-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 -0.000095870 -0.000142719 0.000389797 2 6 -0.000051748 -0.000073823 -0.000400038 3 1 -0.000325889 0.000040280 0.000074900 4 1 -0.000031160 -0.000015284 -0.000008176 5 1 0.000336075 -0.000055475 -0.000087924 6 6 0.000040281 -0.000019655 0.000003929 7 1 0.000040646 -0.000010778 -0.000002985 8 1 0.000003225 0.000015029 0.000030497 9 6 0.000095870 0.000142719 0.000389797 10 6 0.000051748 0.000073823 -0.000400039 11 1 0.000325889 -0.000040280 0.000074900 12 1 0.000031160 0.000015284 -0.000008176 13 1 -0.000336075 0.000055475 -0.000087924 14 6 -0.000040281 0.000019655 0.000003929 15 1 -0.000040646 0.000010778 -0.000002985 16 1 -0.000003225 -0.000015029 0.000030497 ------------------------------------------------------------------- Cartesian Forces: Max 0.000400039 RMS 0.000157201 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 = 0.468342551 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 = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 13.19714 # 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 0.277900 -1.518994 0.076602 2 6 0 -0.454681 -2.066470 1.022644 3 1 0 1.350485 -1.614962 0.109087 4 1 0 -0.014304 -2.613742 1.834189 5 1 0 -1.526716 -1.987415 1.027762 6 6 0 -0.262279 -0.730594 -1.089747 7 1 0 -1.346901 -0.725910 -1.066232 8 1 0 0.042916 -1.206433 -2.017905 9 6 0 -0.277900 1.518994 0.076602 10 6 0 0.454681 2.066470 1.022644 11 1 0 -1.350485 1.614962 0.109087 12 1 0 0.014304 2.613742 1.834189 13 1 0 1.526716 1.987415 1.027762 14 6 0 0.262279 0.730594 -1.089747 15 1 0 1.346901 0.725910 -1.066232 16 1 0 -0.042916 1.206433 -2.017905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315827 0.000000 3 H 1.077360 2.072938 0.000000 4 H 2.091165 1.073334 2.415821 0.000000 5 H 2.093027 1.074958 3.043185 1.824830 0.000000 6 C 1.507891 2.506746 2.195522 3.486709 2.768075 7 H 2.138932 2.637529 3.073708 3.708392 2.451232 8 H 2.130697 3.198781 2.529966 4.101514 3.514222 9 C 3.088411 3.712384 3.531908 4.498678 3.841764 10 C 3.712384 4.231800 3.897434 4.773148 4.512199 11 H 3.531908 3.897434 4.210421 4.758497 3.721846 12 H 4.498678 4.773148 4.758497 5.227563 4.918914 13 H 3.841764 4.512199 3.721846 4.918914 5.012256 14 C 2.534021 3.577680 2.850092 4.450897 3.882257 15 H 2.736499 3.925110 2.619364 4.628023 4.472652 16 H 3.452222 4.486244 3.798148 5.425236 4.656008 6 7 8 9 10 6 C 0.000000 7 H 1.084887 0.000000 8 H 1.086758 1.751621 0.000000 9 C 2.534021 2.736499 3.452222 0.000000 10 C 3.577680 3.925110 4.486244 1.315827 0.000000 11 H 2.850092 2.619364 3.798148 1.077360 2.072938 12 H 4.450897 4.628023 5.425236 2.091165 1.073334 13 H 3.882257 4.472652 4.656008 2.093027 1.074958 14 C 1.552493 2.170581 2.159091 1.507891 2.506746 15 H 2.170581 3.060123 2.517938 2.138932 2.637529 16 H 2.159091 2.517938 2.414393 2.130697 3.198781 11 12 13 14 15 11 H 0.000000 12 H 2.415821 0.000000 13 H 3.043185 1.824830 0.000000 14 C 2.195522 3.486709 2.768075 0.000000 15 H 3.073708 3.708392 2.451232 1.084887 0.000000 16 H 2.529966 4.101514 3.514222 1.086758 1.751621 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): 5.5326280 2.2748464 1.8233966 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.2356471268 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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: "chk.chk" B after Tr= 0.000000 0.000000 -0.000335 Rot= 1.000000 0.000000 0.000000 -0.000286 Ang= -0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723025. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691578782 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= 4.57D-02 3.51D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.23D-03 8.97D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.23D-05 4.64D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.02D-08 3.69D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.13D-10 2.56D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.92D-12 1.52D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.51D-15 8.77D-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 -0.000099100 -0.000154621 0.000370280 2 6 -0.000027505 -0.000027707 -0.000378106 3 1 -0.000328602 0.000028265 0.000063975 4 1 -0.000029066 -0.000012421 -0.000007867 5 1 0.000340028 -0.000039618 -0.000076267 6 6 0.000031423 -0.000016919 -0.000000192 7 1 0.000039832 -0.000009130 -0.000001693 8 1 0.000000437 0.000015099 0.000029870 9 6 0.000099100 0.000154621 0.000370280 10 6 0.000027505 0.000027707 -0.000378106 11 1 0.000328602 -0.000028265 0.000063975 12 1 0.000029066 0.000012421 -0.000007867 13 1 -0.000340028 0.000039618 -0.000076267 14 6 -0.000031423 0.000016919 -0.000000191 15 1 -0.000039832 0.000009130 -0.000001693 16 1 -0.000000437 -0.000015099 0.000029870 ------------------------------------------------------------------- Cartesian Forces: Max 0.000378106 RMS 0.000152251 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 = 0.524182930 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 = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 13.51144 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001434 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 -0.00123 0.31435 3 -0.00465 0.62860 4 -0.00964 0.94284 5 -0.01551 1.25706 6 -0.02166 1.57125 7 -0.02766 1.88543 8 -0.03324 2.19955 9 -0.03821 2.51357 10 -0.04254 2.82748 11 -0.04629 3.14138 12 -0.04954 3.45541 13 -0.05239 3.76957 14 -0.05490 4.08381 15 -0.05712 4.39808 16 -0.05907 4.71237 17 -0.06079 5.02667 18 -0.06230 5.34097 19 -0.06363 5.65526 20 -0.06480 5.96956 21 -0.06584 6.28386 22 -0.06674 6.59817 23 -0.06753 6.91248 24 -0.06823 7.22680 25 -0.06883 7.54113 26 -0.06936 7.85546 27 -0.06980 8.16978 28 -0.07018 8.48408 29 -0.07050 8.79834 30 -0.07077 9.11254 31 -0.07098 9.42667 32 -0.07117 9.74071 33 -0.07132 10.05471 34 -0.07145 10.36874 35 -0.07156 10.68285 36 -0.07167 10.99705 37 -0.07176 11.31131 38 -0.07185 11.62560 39 -0.07193 11.93991 40 -0.07201 12.25421 41 -0.07208 12.56852 42 -0.07215 12.88283 43 -0.07221 13.19714 44 -0.07226 13.51144 -------------------------------------------------------------------------- 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 0.277900 -1.518994 0.076602 2 6 0 -0.454681 -2.066470 1.022644 3 1 0 1.350485 -1.614962 0.109087 4 1 0 -0.014304 -2.613742 1.834189 5 1 0 -1.526716 -1.987415 1.027762 6 6 0 -0.262279 -0.730594 -1.089747 7 1 0 -1.346901 -0.725910 -1.066232 8 1 0 0.042916 -1.206433 -2.017905 9 6 0 -0.277900 1.518994 0.076602 10 6 0 0.454681 2.066470 1.022644 11 1 0 -1.350485 1.614962 0.109087 12 1 0 0.014304 2.613742 1.834189 13 1 0 1.526716 1.987415 1.027762 14 6 0 0.262279 0.730594 -1.089747 15 1 0 1.346901 0.725910 -1.066232 16 1 0 -0.042916 1.206433 -2.017905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315827 0.000000 3 H 1.077360 2.072938 0.000000 4 H 2.091165 1.073334 2.415821 0.000000 5 H 2.093027 1.074958 3.043185 1.824830 0.000000 6 C 1.507891 2.506746 2.195522 3.486709 2.768075 7 H 2.138932 2.637529 3.073708 3.708392 2.451232 8 H 2.130697 3.198781 2.529966 4.101514 3.514222 9 C 3.088411 3.712384 3.531908 4.498678 3.841764 10 C 3.712384 4.231800 3.897434 4.773148 4.512199 11 H 3.531908 3.897434 4.210421 4.758497 3.721846 12 H 4.498678 4.773148 4.758497 5.227563 4.918914 13 H 3.841764 4.512199 3.721846 4.918914 5.012256 14 C 2.534021 3.577680 2.850092 4.450897 3.882257 15 H 2.736499 3.925110 2.619364 4.628023 4.472652 16 H 3.452222 4.486244 3.798148 5.425236 4.656008 6 7 8 9 10 6 C 0.000000 7 H 1.084887 0.000000 8 H 1.086758 1.751621 0.000000 9 C 2.534021 2.736499 3.452222 0.000000 10 C 3.577680 3.925110 4.486244 1.315827 0.000000 11 H 2.850092 2.619364 3.798148 1.077360 2.072938 12 H 4.450897 4.628023 5.425236 2.091165 1.073334 13 H 3.882257 4.472652 4.656008 2.093027 1.074958 14 C 1.552493 2.170581 2.159091 1.507891 2.506746 15 H 2.170581 3.060123 2.517938 2.138932 2.637529 16 H 2.159091 2.517938 2.414393 2.130697 3.198781 11 12 13 14 15 11 H 0.000000 12 H 2.415821 0.000000 13 H 3.043185 1.824830 0.000000 14 C 2.195522 3.486709 2.768075 0.000000 15 H 3.073708 3.708392 2.451232 1.084887 0.000000 16 H 2.529966 4.101514 3.514222 1.086758 1.751621 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): 5.5326280 2.2748464 1.8233966 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.16956 -11.16932 -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 -0.51982 -0.50201 -0.47245 Alpha occ. eigenvalues -- -0.46663 -0.36019 -0.35703 Alpha virt. eigenvalues -- 0.19226 0.19375 0.28429 0.28987 0.30611 Alpha virt. eigenvalues -- 0.32733 0.33149 0.35859 0.36339 0.37605 Alpha virt. eigenvalues -- 0.38446 0.38619 0.43687 0.50319 0.52774 Alpha virt. eigenvalues -- 0.59479 0.61904 0.84928 0.89771 0.93256 Alpha virt. eigenvalues -- 0.94328 0.95039 1.01877 1.02722 1.05435 Alpha virt. eigenvalues -- 1.08895 1.09175 1.11825 1.12264 1.14754 Alpha virt. eigenvalues -- 1.19776 1.22826 1.28142 1.30643 1.34600 Alpha virt. eigenvalues -- 1.34964 1.37097 1.40117 1.40354 1.44198 Alpha virt. eigenvalues -- 1.46271 1.48948 1.62490 1.62996 1.66646 Alpha virt. eigenvalues -- 1.71653 1.77846 1.97616 2.18223 2.27660 Alpha virt. eigenvalues -- 2.48299 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.267897 0.548311 0.398272 -0.051179 -0.054759 0.268845 2 C 0.548311 5.185862 -0.040426 0.396277 0.399826 -0.078620 3 H 0.398272 -0.040426 0.462423 -0.002170 0.002328 -0.041344 4 H -0.051179 0.396277 -0.002170 0.467699 -0.021811 0.002621 5 H -0.054759 0.399826 0.002328 -0.021811 0.471516 -0.002003 6 C 0.268845 -0.078620 -0.041344 0.002621 -0.002003 5.459646 7 H -0.049950 0.001887 0.002264 0.000054 0.002350 0.391173 8 H -0.048455 0.000915 -0.000441 -0.000063 0.000067 0.387635 9 C 0.001074 0.000818 0.000144 0.000007 0.000060 -0.091709 10 C 0.000818 -0.000011 0.000025 0.000009 0.000002 0.000742 11 H 0.000144 0.000025 0.000013 0.000000 0.000032 -0.000211 12 H 0.000007 0.000009 0.000000 0.000000 0.000000 -0.000071 13 H 0.000060 0.000002 0.000032 0.000000 0.000000 -0.000006 14 C -0.091709 0.000742 -0.000211 -0.000071 -0.000006 0.246644 15 H -0.001501 0.000118 0.001932 0.000000 0.000006 -0.041275 16 H 0.003914 -0.000048 -0.000032 0.000001 0.000000 -0.044728 7 8 9 10 11 12 1 C -0.049950 -0.048455 0.001074 0.000818 0.000144 0.000007 2 C 0.001887 0.000915 0.000818 -0.000011 0.000025 0.000009 3 H 0.002264 -0.000441 0.000144 0.000025 0.000013 0.000000 4 H 0.000054 -0.000063 0.000007 0.000009 0.000000 0.000000 5 H 0.002350 0.000067 0.000060 0.000002 0.000032 0.000000 6 C 0.391173 0.387635 -0.091709 0.000742 -0.000211 -0.000071 7 H 0.500305 -0.023300 -0.001501 0.000118 0.001932 0.000000 8 H -0.023300 0.504489 0.003914 -0.000048 -0.000032 0.000001 9 C -0.001501 0.003914 5.267897 0.548311 0.398272 -0.051179 10 C 0.000118 -0.000048 0.548311 5.185862 -0.040426 0.396277 11 H 0.001932 -0.000032 0.398272 -0.040426 0.462423 -0.002170 12 H 0.000000 0.000001 -0.051179 0.396277 -0.002170 0.467699 13 H 0.000006 0.000000 -0.054759 0.399826 0.002328 -0.021811 14 C -0.041275 -0.044728 0.268845 -0.078620 -0.041344 0.002621 15 H 0.002894 -0.000989 -0.049950 0.001887 0.002264 0.000054 16 H -0.000989 -0.001539 -0.048455 0.000915 -0.000441 -0.000063 13 14 15 16 1 C 0.000060 -0.091709 -0.001501 0.003914 2 C 0.000002 0.000742 0.000118 -0.000048 3 H 0.000032 -0.000211 0.001932 -0.000032 4 H 0.000000 -0.000071 0.000000 0.000001 5 H 0.000000 -0.000006 0.000006 0.000000 6 C -0.000006 0.246644 -0.041275 -0.044728 7 H 0.000006 -0.041275 0.002894 -0.000989 8 H 0.000000 -0.044728 -0.000989 -0.001539 9 C -0.054759 0.268845 -0.049950 -0.048455 10 C 0.399826 -0.078620 0.001887 0.000915 11 H 0.002328 -0.041344 0.002264 -0.000441 12 H -0.021811 0.002621 0.000054 -0.000063 13 H 0.471516 -0.002003 0.002350 0.000067 14 C -0.002003 5.459646 0.391173 0.387635 15 H 0.002350 0.391173 0.500305 -0.023300 16 H 0.000067 0.387635 -0.023300 0.504489 Mulliken charges: 1 1 C -0.191791 2 C -0.415687 3 H 0.217192 4 H 0.208624 5 H 0.202393 6 C -0.457339 7 H 0.214034 8 H 0.222574 9 C -0.191791 10 C -0.415687 11 H 0.217192 12 H 0.208624 13 H 0.202393 14 C -0.457339 15 H 0.214034 16 H 0.222574 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.025401 2 C -0.004670 6 C -0.020731 9 C 0.025401 10 C -0.004670 14 C -0.020731 APT charges: 1 1 C -0.480148 2 C -0.903148 3 H 0.423355 4 H 0.595984 5 H 0.394907 6 C -0.914512 7 H 0.382131 8 H 0.501431 9 C -0.480148 10 C -0.903148 11 H 0.423355 12 H 0.595984 13 H 0.394907 14 C -0.914512 15 H 0.382131 16 H 0.501431 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.056793 2 C 0.087744 6 C -0.030950 9 C -0.056793 10 C 0.087744 14 C -0.030950 Electronic spatial extent (au): = 723.6964 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.3631 Tot= 0.3631 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.3209 YY= -41.9479 ZZ= -38.1941 XY= -0.5883 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5001 YY= -3.1269 ZZ= 0.6268 XY= -0.5883 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.6043 XYY= 0.0000 XXY= 0.0000 XXZ= 1.1670 XZZ= 0.0000 YZZ= 0.0000 YYZ= 7.6815 XYZ= 0.9344 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -99.8121 YYYY= -680.1885 ZZZZ= -258.7962 XXXY= -28.6568 XXXZ= 0.0000 YYYX= -37.9884 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -117.7530 XXZZ= -63.0232 YYZZ= -131.7680 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -11.5245 N-N= 2.192356471268D+02 E-N=-9.767325869125D+02 KE= 2.312753302644D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 52.012 4.474 36.612 0.000 0.000 52.555 This type of calculation cannot be archived. QED = W**5 (WHICH WAS WHAT WE WANTED) Job cpu time: 0 days 0 hours 14 minutes 45.4 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 11 21:22:37 2014.