Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/65092/Gau-4585.inp -scrdir=/home/scan-user-1/run/65092/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 4586. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.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, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 1-Nov-2012 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.2857111.cx1b/rwf ---------------------------------------------------------------------- # irc=(forward,maxpoints=50,recalc=3,calcfc) hf/3-21g geom=connectivit y ---------------------------------------------------------------------- 1/10=4,18=10,22=1,38=1,42=50,44=3,57=2,71=3/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2/1,2,3; 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=1,7=6,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/10=4,18=10,22=1,42=50,44=3,71=3/23(3); 2/29=1/2; 7/9=1,25=1,44=-1/16; 99/5=20/99; 2/29=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2/1,2,3; 4/5=5,16=3/1; 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=1,7=6,13=1/2; 7/10=1,18=20,25=1/1,2,3,16; 1/18=10,22=1,42=50,44=3,71=3/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 7/9=1,25=1,44=-1/16; 99/5=20,9=1/99; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 0.97698 1.20615 0.25687 H 1.30076 2.12578 -0.19834 H 0.82271 1.27792 1.31755 C 1.41245 0. -0.27765 C 0.97703 -1.20621 0.25668 H 1.80428 0.00008 -1.27962 H 1.30076 -2.12574 -0.19877 H 0.82284 -1.27821 1.31736 C -0.97692 1.20619 -0.25687 H -1.30068 2.12583 0.19833 H -0.82267 1.27793 -1.31756 C -1.41246 0.00006 0.27765 C -0.97708 -1.20617 -0.25668 H -1.80428 0.00015 1.27962 H -1.30086 -2.12568 0.19877 H -0.82288 -1.27819 -1.31736 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 = Every 3 predictor 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 0.976976 1.206152 0.256867 2 1 0 1.300763 2.125782 -0.198341 3 1 0 0.822707 1.277917 1.317550 4 6 0 1.412455 0.000005 -0.277651 5 6 0 0.977030 -1.206213 0.256681 6 1 0 1.804275 0.000084 -1.279615 7 1 0 1.300761 -2.125741 -0.198768 8 1 0 0.822835 -1.278215 1.317361 9 6 0 -0.976919 1.206187 -0.256868 10 1 0 -1.300680 2.125830 0.198329 11 1 0 -0.822669 1.277926 -1.317559 12 6 0 -1.412462 0.000061 0.277655 13 6 0 -0.977075 -1.206170 -0.256681 14 1 0 -1.804283 0.000153 1.279619 15 1 0 -1.300860 -2.125681 0.198765 16 1 0 -0.822878 -1.278190 -1.317364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075998 0.000000 3 H 1.074243 1.801482 0.000000 4 C 1.389296 2.130186 2.127328 0.000000 5 C 2.412365 3.378466 2.705579 1.389268 0.000000 6 H 2.121274 2.437472 3.056403 1.075852 2.121248 7 H 3.378454 4.251523 3.756680 2.130140 1.075996 8 H 2.705639 3.756722 2.556131 2.127336 1.074245 9 C 2.020305 2.457014 2.392195 2.676643 3.146637 10 H 2.457021 2.631512 2.545661 3.479482 4.036568 11 H 2.392215 2.545677 3.106616 2.776737 3.447912 12 C 2.676658 3.479490 2.776739 2.878978 2.676790 13 C 3.146640 4.036564 3.447913 2.676780 2.020413 14 H 3.199352 4.042768 2.921506 3.573862 3.199597 15 H 4.036462 5.000107 4.164816 3.479596 2.457145 16 H 3.448134 4.165223 4.022984 2.776958 2.392167 6 7 8 9 10 6 H 0.000000 7 H 2.437394 0.000000 8 H 3.056396 1.801488 0.000000 9 C 3.199334 4.036453 3.448125 0.000000 10 H 4.042755 5.000104 4.165222 1.075997 0.000000 11 H 2.921499 4.164805 4.022977 1.074246 1.801486 12 C 3.573862 3.479596 2.776964 1.389300 2.130184 13 C 3.199586 2.457133 2.392170 2.412357 3.378458 14 H 4.423954 4.043062 2.921882 2.121283 2.437480 15 H 4.043062 2.631818 2.545494 3.378444 4.251511 16 H 2.921873 2.545475 3.106468 2.705644 3.756724 11 12 13 14 15 11 H 0.000000 12 C 2.127323 0.000000 13 C 2.705556 1.389269 0.000000 14 H 3.056404 1.075851 2.121250 0.000000 15 H 3.756654 2.130130 1.075997 2.437385 0.000000 16 H 2.556116 2.127350 1.074249 3.056409 1.801487 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5906402 4.0339468 2.4717304 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7611526780 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.619322473 A.U. after 10 cycles Convg = 0.9635D-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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 6.97D-02 1.25D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 2.35D-03 1.81D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 3.18D-05 8.35D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 1.60D-07 5.85D-05. 45 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 8.25D-10 6.85D-06. 3 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 4.21D-12 3.91D-07. Inverted reduced A of dimension 228 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10054 -1.03224 -0.95523 -0.87202 Alpha occ. eigenvalues -- -0.76460 -0.74765 -0.65470 -0.63082 -0.60684 Alpha occ. eigenvalues -- -0.57222 -0.52886 -0.50793 -0.50754 -0.50297 Alpha occ. eigenvalues -- -0.47901 -0.33713 -0.28104 Alpha virt. eigenvalues -- 0.14413 0.20680 0.28002 0.28799 0.30970 Alpha virt. eigenvalues -- 0.32784 0.33096 0.34111 0.37755 0.38023 Alpha virt. eigenvalues -- 0.38456 0.38823 0.41868 0.53027 0.53982 Alpha virt. eigenvalues -- 0.57309 0.57355 0.88001 0.88843 0.89371 Alpha virt. eigenvalues -- 0.93602 0.97944 0.98263 1.06957 1.07132 Alpha virt. eigenvalues -- 1.07491 1.09164 1.12132 1.14696 1.20026 Alpha virt. eigenvalues -- 1.26121 1.28949 1.29575 1.31544 1.33176 Alpha virt. eigenvalues -- 1.34292 1.38374 1.40630 1.41955 1.43379 Alpha virt. eigenvalues -- 1.45973 1.48852 1.61265 1.62739 1.67686 Alpha virt. eigenvalues -- 1.77721 1.95846 2.00062 2.28242 2.30813 Alpha virt. eigenvalues -- 2.75415 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373188 0.387638 0.397081 0.438416 -0.112849 -0.042377 2 H 0.387638 0.471756 -0.024075 -0.044478 0.003385 -0.002378 3 H 0.397081 -0.024075 0.474392 -0.049723 0.000555 0.002274 4 C 0.438416 -0.044478 -0.049723 5.303767 0.438483 0.407692 5 C -0.112849 0.003385 0.000555 0.438483 5.373168 -0.042378 6 H -0.042377 -0.002378 0.002274 0.407692 -0.042378 0.468730 7 H 0.003386 -0.000062 -0.000042 -0.044487 0.387642 -0.002379 8 H 0.000554 -0.000042 0.001854 -0.049721 0.397085 0.002274 9 C 0.093358 -0.010556 -0.021010 -0.055833 -0.018449 0.000216 10 H -0.010556 -0.000292 -0.000563 0.001084 0.000187 -0.000016 11 H -0.021010 -0.000563 0.000959 -0.006390 0.000461 0.000398 12 C -0.055831 0.001084 -0.006389 -0.052673 -0.055810 0.000010 13 C -0.018448 0.000187 0.000461 -0.055810 0.093264 0.000217 14 H 0.000216 -0.000016 0.000398 0.000010 0.000217 0.000004 15 H 0.000187 0.000000 -0.000011 0.001084 -0.010546 -0.000016 16 H 0.000461 -0.000011 -0.000005 -0.006389 -0.021009 0.000398 7 8 9 10 11 12 1 C 0.003386 0.000554 0.093358 -0.010556 -0.021010 -0.055831 2 H -0.000062 -0.000042 -0.010556 -0.000292 -0.000563 0.001084 3 H -0.000042 0.001854 -0.021010 -0.000563 0.000959 -0.006389 4 C -0.044487 -0.049721 -0.055833 0.001084 -0.006390 -0.052673 5 C 0.387642 0.397085 -0.018449 0.000187 0.000461 -0.055810 6 H -0.002379 0.002274 0.000216 -0.000016 0.000398 0.000010 7 H 0.471766 -0.024077 0.000187 0.000000 -0.000011 0.001084 8 H -0.024077 0.474385 0.000461 -0.000011 -0.000005 -0.006388 9 C 0.000187 0.000461 5.373194 0.387638 0.397081 0.438415 10 H 0.000000 -0.000011 0.387638 0.471757 -0.024075 -0.044478 11 H -0.000011 -0.000005 0.397081 -0.024075 0.474394 -0.049725 12 C 0.001084 -0.006388 0.438415 -0.044478 -0.049725 5.303766 13 C -0.010547 -0.021008 -0.112853 0.003386 0.000555 0.438484 14 H -0.000016 0.000398 -0.042376 -0.002378 0.002274 0.407692 15 H -0.000292 -0.000563 0.003386 -0.000062 -0.000042 -0.044488 16 H -0.000563 0.000959 0.000554 -0.000042 0.001854 -0.049719 13 14 15 16 1 C -0.018448 0.000216 0.000187 0.000461 2 H 0.000187 -0.000016 0.000000 -0.000011 3 H 0.000461 0.000398 -0.000011 -0.000005 4 C -0.055810 0.000010 0.001084 -0.006389 5 C 0.093264 0.000217 -0.010546 -0.021009 6 H 0.000217 0.000004 -0.000016 0.000398 7 H -0.010547 -0.000016 -0.000292 -0.000563 8 H -0.021008 0.000398 -0.000563 0.000959 9 C -0.112853 -0.042376 0.003386 0.000554 10 H 0.003386 -0.002378 -0.000062 -0.000042 11 H 0.000555 0.002274 -0.000042 0.001854 12 C 0.438484 0.407692 -0.044488 -0.049719 13 C 5.373169 -0.042378 0.387642 0.397084 14 H -0.042378 0.468729 -0.002379 0.002274 15 H 0.387642 -0.002379 0.471770 -0.024078 16 H 0.397084 0.002274 -0.024078 0.474386 Mulliken atomic charges: 1 1 C -0.433414 2 H 0.218423 3 H 0.223844 4 C -0.225032 5 C -0.433406 6 H 0.207331 7 H 0.218412 8 H 0.223846 9 C -0.433413 10 H 0.218421 11 H 0.223843 12 C -0.225035 13 C -0.433403 14 H 0.207331 15 H 0.218410 16 H 0.223845 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008853 4 C -0.017701 5 C 0.008851 9 C 0.008850 12 C -0.017705 13 C 0.008851 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.980268 2 H 0.531918 3 H 0.401477 4 C -0.373700 5 C -0.980305 6 H 0.467466 7 H 0.531900 8 H 0.401516 9 C -0.980276 10 H 0.531918 11 H 0.401477 12 C -0.373694 13 C -0.980314 14 H 0.467468 15 H 0.531898 16 H 0.401521 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.046873 2 H 0.000000 3 H 0.000000 4 C 0.093765 5 C -0.046890 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C -0.046881 10 H 0.000000 11 H 0.000000 12 C 0.093774 13 C -0.046895 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 569.8753 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0002 Z= 0.0000 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3756 YY= -35.6419 ZZ= -36.8765 XY= 0.0002 XZ= -2.0257 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4109 YY= 3.3227 ZZ= 2.0882 XY= 0.0002 XZ= -2.0257 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0011 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0008 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.0008 YYZ= 0.0000 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6242 YYYY= -308.2251 ZZZZ= -86.4972 XXXY= 0.0013 XXXZ= -13.2375 YYYX= 0.0003 YYYZ= 0.0005 ZZZX= -2.6551 ZZZY= 0.0001 XXYY= -111.4793 XXZZ= -73.4604 YYZZ= -68.8254 XXYZ= 0.0000 YYXZ= -4.0257 ZZXY= 0.0000 N-N= 2.317611526780D+02 E-N=-1.001863039514D+03 KE= 2.312266467229D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 63.869 0.000 69.189 -7.400 0.000 45.877 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000011232 -0.000002065 -0.000012603 2 1 0.000001933 -0.000003533 0.000001985 3 1 0.000004678 -0.000001759 -0.000000802 4 6 -0.000002138 -0.000006599 0.000012266 5 6 0.000019934 0.000007559 0.000003647 6 1 0.000000258 0.000001208 0.000001868 7 1 -0.000003042 0.000000070 0.000002965 8 1 0.000004140 0.000004856 -0.000003898 9 6 0.000005467 -0.000005008 0.000011368 10 1 -0.000001015 -0.000001995 -0.000001924 11 1 -0.000003070 -0.000000572 0.000003436 12 6 0.000007839 -0.000003653 -0.000016497 13 6 -0.000022928 0.000003991 -0.000003831 14 1 -0.000000455 0.000001346 -0.000001886 15 1 0.000004648 -0.000000781 -0.000003052 16 1 -0.000005016 0.000006936 0.000006960 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022928 RMS 0.000007007 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 0.999752 1.202664 0.260090 2 1 0 1.300661 2.126896 -0.200516 3 1 0 0.812180 1.275523 1.314747 4 6 0 1.412454 0.006947 -0.277649 5 6 0 0.954253 -1.209699 0.253462 6 1 0 1.804275 0.002965 -1.279614 7 1 0 1.300852 -2.124628 -0.196596 8 1 0 0.833374 -1.280610 1.320167 9 6 0 -0.999696 1.202700 -0.260091 10 1 0 -1.300579 2.126944 0.200504 11 1 0 -0.812143 1.275532 -1.314757 12 6 0 -1.412462 0.007003 0.277653 13 6 0 -0.954299 -1.209657 -0.253462 14 1 0 -1.804283 0.003034 1.279618 15 1 0 -1.300951 -2.124567 0.196593 16 1 0 -0.833417 -1.280585 -1.320170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075597 0.000000 3 H 1.073683 1.805401 0.000000 4 C 1.374490 2.124295 2.122579 0.000000 5 C 2.412801 3.385108 2.706075 1.404371 0.000000 6 H 2.111214 2.434987 3.055220 1.075859 2.131529 7 H 3.371956 4.251525 3.752863 2.136033 1.076930 8 H 2.705198 3.760576 2.556227 2.132171 1.075871 9 C 2.066006 2.479784 2.401731 2.692323 3.146636 10 H 2.479791 2.631970 2.535785 3.476142 4.027438 11 H 2.401752 2.535803 3.090747 2.762921 3.428679 12 C 2.692338 3.476151 2.762922 2.878977 2.661257 13 C 3.146639 4.027435 3.428680 2.661246 1.974726 14 H 3.215767 4.042556 2.909697 3.573862 3.183274 15 H 4.045705 5.000102 4.156465 3.482934 2.434371 16 H 3.467601 4.173589 4.022992 2.790793 2.382668 6 7 8 9 10 6 H 0.000000 7 H 2.439880 0.000000 8 H 3.057626 1.797629 0.000000 9 C 3.215749 4.045697 3.467592 0.000000 10 H 4.042543 5.000099 4.173587 1.075596 0.000000 11 H 2.909691 4.156455 4.022986 1.073686 1.805405 12 C 3.573863 3.482935 2.790799 1.374495 2.124293 13 C 3.183264 2.434361 2.382670 2.412793 3.385100 14 H 4.423953 4.043267 2.933704 2.111223 2.434995 15 H 4.043268 2.631346 2.555392 3.371946 4.251513 16 H 2.933695 2.555373 3.122430 2.705202 3.760578 11 12 13 14 15 11 H 0.000000 12 C 2.122574 0.000000 13 C 2.706052 1.404371 0.000000 14 H 3.055221 1.075859 2.131531 0.000000 15 H 3.752837 2.136024 1.076930 2.439871 0.000000 16 H 2.556211 2.132185 1.075875 3.057638 1.797627 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5905463 4.0331163 2.4714038 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7599717076 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.620545508 A.U. after 10 cycles Convg = 0.7774D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.012545483 -0.001234350 0.002181585 2 1 0.000059613 -0.000097019 -0.000008665 3 1 -0.000486865 -0.000162945 -0.000500891 4 6 0.000058196 0.003550951 -0.000336512 5 6 -0.012661535 -0.002327113 -0.001541256 6 1 0.000049079 0.000134131 0.000021554 7 1 -0.000008037 0.000197049 0.000169164 8 1 0.000404813 -0.000060875 -0.000260027 9 6 -0.012551294 -0.001236880 -0.002182756 10 1 -0.000058671 -0.000095510 0.000008715 11 1 0.000488439 -0.000161769 0.000503509 12 6 -0.000052402 0.003553872 0.000332259 13 6 0.012658402 -0.002331231 0.001541054 14 1 -0.000049244 0.000134276 -0.000021555 15 1 0.000009688 0.000196192 -0.000169249 16 1 -0.000405665 -0.000058780 0.000263072 ------------------------------------------------------------------- Cartesian Forces: Max 0.012661535 RMS 0.003793711 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 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 = 0.31437 NET REACTION COORDINATE UP TO THIS POINT = 0.31437 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.022546 1.199774 0.263378 2 1 0 1.302508 2.127846 -0.201857 3 1 0 0.801051 1.272873 1.311018 4 6 0 1.412437 0.013600 -0.277973 5 6 0 0.931369 -1.213479 0.250125 6 1 0 1.805628 0.005687 -1.279348 7 1 0 1.301299 -2.123408 -0.194034 8 1 0 0.841952 -1.282660 1.321648 9 6 0 -1.022496 1.199812 -0.263380 10 1 0 -1.302420 2.127899 0.201848 11 1 0 -0.800998 1.272895 -1.311021 12 6 0 -1.412439 0.013657 0.277974 13 6 0 -0.931418 -1.213441 -0.250123 14 1 0 -1.805632 0.005761 1.279349 15 1 0 -1.301384 -2.123356 0.194032 16 1 0 -0.842001 -1.282622 -1.321646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075239 0.000000 3 H 1.073291 1.808654 0.000000 4 C 1.360913 2.118469 2.117652 0.000000 5 C 2.415012 3.392121 2.706367 1.419873 0.000000 6 H 2.102157 2.432627 3.053675 1.075832 2.142424 7 H 3.366076 4.251261 3.748353 2.141542 1.078005 8 H 2.704631 3.763605 2.555882 2.136476 1.077470 9 C 2.111793 2.504131 2.410268 2.708544 3.147260 10 H 2.504130 2.636025 2.527038 3.474325 4.019571 11 H 2.410268 2.527039 3.072727 2.748146 3.408860 12 C 2.708549 3.474330 2.748153 2.879063 2.645766 13 C 3.147263 4.019571 3.408866 2.645763 1.928788 14 H 3.233645 4.044471 2.898512 3.575092 3.168126 15 H 4.055694 5.000970 4.147561 3.486287 2.411682 16 H 3.485847 4.181404 4.020087 2.802131 2.370672 6 7 8 9 10 6 H 0.000000 7 H 2.442396 0.000000 8 H 3.058380 1.793083 0.000000 9 C 3.233637 4.055690 3.485849 0.000000 10 H 4.044463 5.000968 4.181410 1.075239 0.000000 11 H 2.898502 4.147551 4.020086 1.073292 1.808654 12 C 3.575090 3.486289 2.802137 1.360913 2.118471 13 C 3.168122 2.411682 2.370674 2.415007 3.392119 14 H 4.425848 4.044408 2.944744 2.102159 2.432633 15 H 4.044403 2.631456 2.563626 3.366073 4.251262 16 H 2.944735 2.563623 3.134119 2.704623 3.763599 11 12 13 14 15 11 H 0.000000 12 C 2.117651 0.000000 13 C 2.706359 1.419873 0.000000 14 H 3.053676 1.075832 2.142426 0.000000 15 H 3.748345 2.141542 1.078004 2.442400 0.000000 16 H 2.555868 2.136475 1.077471 3.058381 1.793083 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5887584 4.0306982 2.4697707 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7462699634 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687356. DSYEVD returned Info= 112 IAlg= 4 N= 74 NDim= 74 NE2= 22973849 trying DSYEV. SCF Done: E(RHF) = -231.623959412 A.U. after 11 cycles Convg = 0.3696D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.022624819 -0.001420103 0.004363999 2 1 0.000350189 -0.000137409 0.000057060 3 1 -0.000781709 -0.000292586 -0.001012949 4 6 0.000085964 0.005357735 -0.000883200 5 6 -0.022905889 -0.004018971 -0.003105496 6 1 0.000163664 0.000220536 0.000037852 7 1 -0.000125156 0.000395118 0.000297486 8 1 0.000503967 -0.000104398 -0.000533491 9 6 -0.022625334 -0.001418050 -0.004365094 10 1 -0.000350177 -0.000137669 -0.000057005 11 1 0.000781628 -0.000292507 0.001013849 12 6 -0.000084987 0.005357552 0.000883167 13 6 0.022905854 -0.004020089 0.003105255 14 1 -0.000163615 0.000220562 -0.000037856 15 1 0.000124951 0.000394714 -0.000297263 16 1 -0.000504168 -0.000104435 0.000533685 ------------------------------------------------------------------- Cartesian Forces: Max 0.022905889 RMS 0.006818121 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 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 = 0.31422 NET REACTION COORDINATE UP TO THIS POINT = 0.62859 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.045493 1.197916 0.267064 2 1 0 1.308227 2.128629 -0.201755 3 1 0 0.790747 1.270162 1.306464 4 6 0 1.412387 0.019225 -0.278714 5 6 0 0.908252 -1.217250 0.246491 6 1 0 1.808182 0.007870 -1.278974 7 1 0 1.300235 -2.121929 -0.191655 8 1 0 0.847078 -1.284330 1.321232 9 6 0 -1.045443 1.197955 -0.267066 10 1 0 -1.308139 2.128682 0.201748 11 1 0 -0.790694 1.270185 -1.306466 12 6 0 -1.412388 0.019281 0.278715 13 6 0 -0.908301 -1.217213 -0.246490 14 1 0 -1.808187 0.007944 1.278974 15 1 0 -1.300322 -2.121878 0.191654 16 1 0 -0.847128 -1.284294 -1.321231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074732 0.000000 3 H 1.072599 1.810933 0.000000 4 C 1.349740 2.113376 2.112835 0.000000 5 C 2.419149 3.399384 2.706394 1.434873 0.000000 6 H 2.094788 2.430633 3.051728 1.075780 2.153564 7 H 3.361055 4.250578 3.743023 2.145856 1.078920 8 H 2.704105 3.765693 2.555156 2.139780 1.078568 9 C 2.158080 2.531834 2.419257 2.725889 3.148632 10 H 2.531832 2.647297 2.522455 3.475905 4.013683 11 H 2.419257 2.522455 3.054237 2.733997 3.389015 12 C 2.725894 3.475910 2.734004 2.879251 2.629719 13 C 3.148634 4.013684 3.389021 2.629717 1.882259 14 H 3.253227 4.049926 2.889361 3.577515 3.153753 15 H 4.065657 5.002610 4.137790 3.487744 2.387291 16 H 3.502293 4.188893 4.014058 2.809166 2.354487 6 7 8 9 10 6 H 0.000000 7 H 2.444651 0.000000 8 H 3.058525 1.787666 0.000000 9 C 3.253220 4.065652 3.502295 0.000000 10 H 4.049918 5.002607 4.188897 1.074732 0.000000 11 H 2.889351 4.137780 4.014055 1.072598 1.810932 12 C 3.577513 3.487744 2.809169 1.349740 2.113377 13 C 3.153749 2.387290 2.354488 2.419146 3.399382 14 H 4.429585 4.044922 2.953335 2.094790 2.430637 15 H 4.044919 2.628654 2.566858 3.361053 4.250579 16 H 2.953328 2.566855 3.138940 2.704099 3.765687 11 12 13 14 15 11 H 0.000000 12 C 2.112833 0.000000 13 C 2.706386 1.434873 0.000000 14 H 3.051728 1.075780 2.153565 0.000000 15 H 3.743017 2.145857 1.078920 2.444654 0.000000 16 H 2.555145 2.139779 1.078568 3.058525 1.787666 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5849863 4.0266582 2.4667806 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7193102623 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.628951881 A.U. after 11 cycles Convg = 0.3452D-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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 6.41D-02 1.06D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 2.06D-03 1.21D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 2.96D-05 8.09D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 1.54D-07 5.01D-05. 44 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 8.76D-10 4.57D-06. 3 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 4.93D-12 3.81D-07. Inverted reduced A of dimension 227 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.029142639 -0.001263356 0.005796660 2 1 0.000907256 0.000002570 0.000151028 3 1 -0.000851643 -0.000311566 -0.001134677 4 6 -0.000055337 0.005667159 -0.001299544 5 6 -0.029346926 -0.004578296 -0.004649235 6 1 0.000312487 0.000210121 0.000055950 7 1 -0.000329504 0.000404571 0.000309482 8 1 0.000330611 -0.000131304 -0.000515125 9 6 -0.029143253 -0.001262108 -0.005796303 10 1 -0.000907313 0.000002727 -0.000150889 11 1 0.000851766 -0.000311423 0.001134344 12 6 0.000056145 0.005667368 0.001299218 13 6 0.029346463 -0.004580001 0.004649427 14 1 -0.000312388 0.000210156 -0.000055955 15 1 0.000329664 0.000404730 -0.000309483 16 1 -0.000330667 -0.000131348 0.000515103 ------------------------------------------------------------------- Cartesian Forces: Max 0.029346926 RMS 0.008722548 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 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 = 0.31423 NET REACTION COORDINATE UP TO THIS POINT = 0.94282 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.068649 1.196907 0.271197 2 1 0 1.319417 2.129416 -0.199889 3 1 0 0.782346 1.267945 1.301320 4 6 0 1.412228 0.023490 -0.279720 5 6 0 0.885166 -1.220539 0.242477 6 1 0 1.811823 0.009152 -1.278373 7 1 0 1.296775 -2.120202 -0.189751 8 1 0 0.848590 -1.285526 1.319306 9 6 0 -1.068599 1.196948 -0.271199 10 1 0 -1.319329 2.129470 0.199882 11 1 0 -0.782292 1.267969 -1.301321 12 6 0 -1.412228 0.023546 0.279721 13 6 0 -0.885215 -1.220503 -0.242476 14 1 0 -1.811827 0.009226 1.278373 15 1 0 -1.296861 -2.120150 0.189751 16 1 0 -0.848640 -1.285490 -1.319305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074420 0.000000 3 H 1.071526 1.812238 0.000000 4 C 1.341069 2.109482 2.108342 0.000000 5 C 2.424570 3.406826 2.706339 1.448479 0.000000 6 H 2.089075 2.429221 3.049458 1.075727 2.164213 7 H 3.356744 4.249691 3.737308 2.148682 1.079647 8 H 2.703597 3.767156 2.554393 2.141984 1.079409 9 C 2.204999 2.564606 2.429784 2.744372 3.150445 10 H 2.564605 2.668857 2.524366 3.482323 4.010508 11 H 2.429783 2.524366 3.036747 2.721821 3.369926 12 C 2.744376 3.482327 2.721827 2.879327 2.612883 13 C 3.150448 4.010508 3.369931 2.612882 1.835601 14 H 3.274467 4.060191 2.883510 3.580836 3.139932 15 H 4.074941 5.005552 4.127696 3.486367 2.360789 16 H 3.516815 4.197040 4.005973 2.811705 2.334409 6 7 8 9 10 6 H 0.000000 7 H 2.446327 0.000000 8 H 3.058095 1.781800 0.000000 9 C 3.274461 4.074937 3.516816 0.000000 10 H 4.060185 5.005549 4.197044 1.074420 0.000000 11 H 2.883501 4.127688 4.005970 1.071527 1.812238 12 C 3.580834 3.486368 2.811709 1.341069 2.109483 13 C 3.139929 2.360788 2.334410 2.424567 3.406825 14 H 4.434838 4.043916 2.959033 2.089077 2.429224 15 H 4.043913 2.621254 2.564265 3.356742 4.249692 16 H 2.959027 2.564263 3.137333 2.703591 3.767151 11 12 13 14 15 11 H 0.000000 12 C 2.108341 0.000000 13 C 2.706333 1.448479 0.000000 14 H 3.049458 1.075727 2.164214 0.000000 15 H 3.737302 2.148683 1.079647 2.446330 0.000000 16 H 2.554383 2.141983 1.079409 3.058095 1.781799 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5807033 4.0204762 2.4626750 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6887099802 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.634823841 A.U. after 11 cycles Convg = 0.3015D-08 -V/T = 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.032445794 -0.000897145 0.006245315 2 1 0.001559799 0.000069495 0.000305357 3 1 -0.000782287 -0.000256041 -0.000794694 4 6 -0.000275834 0.005172790 -0.001581284 5 6 -0.032015035 -0.004339550 -0.005676743 6 1 0.000460288 0.000110246 0.000092685 7 1 -0.000564890 0.000263731 0.000221193 8 1 0.000012954 -0.000123607 -0.000391094 9 6 -0.032446106 -0.000895490 -0.006245354 10 1 -0.001559819 0.000069530 -0.000305290 11 1 0.000782244 -0.000255967 0.000794737 12 6 0.000276431 0.005172789 0.001581086 13 6 0.032014781 -0.004341093 0.005676792 14 1 -0.000460218 0.000110278 -0.000092682 15 1 0.000564905 0.000263714 -0.000221126 16 1 -0.000013007 -0.000123680 0.000391104 ------------------------------------------------------------------- Cartesian Forces: Max 0.032446106 RMS 0.009579880 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 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 = 0.31424 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 1.092010 1.196258 0.275474 2 1 0 1.334516 2.130150 -0.196866 3 1 0 0.775814 1.266130 1.296837 4 6 0 1.411964 0.027065 -0.280831 5 6 0 0.862386 -1.223451 0.238287 6 1 0 1.816170 0.009633 -1.277544 7 1 0 1.291529 -2.118822 -0.188309 8 1 0 0.847916 -1.286484 1.317029 9 6 0 -1.091960 1.196300 -0.275476 10 1 0 -1.334429 2.130204 0.196860 11 1 0 -0.775761 1.266155 -1.296839 12 6 0 -1.411964 0.027122 0.280832 13 6 0 -0.862435 -1.223416 -0.238286 14 1 0 -1.816173 0.009708 1.277544 15 1 0 -1.291615 -2.118771 0.188308 16 1 0 -0.847967 -1.286449 -1.317027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074276 0.000000 3 H 1.071468 1.813789 0.000000 4 C 1.333739 2.106185 2.104521 0.000000 5 C 2.430864 3.414514 2.706665 1.461270 0.000000 6 H 2.084311 2.428260 3.047715 1.075697 2.174384 7 H 3.353306 4.249198 3.732227 2.151254 1.080665 8 H 2.703411 3.768561 2.553713 2.143996 1.080679 9 C 2.252392 2.601162 2.442463 2.763472 3.152557 10 H 2.601161 2.697830 2.531738 3.491999 4.009328 11 H 2.442462 2.531738 3.022341 2.711781 3.352353 12 C 2.763475 3.492002 2.711786 2.879242 2.595844 13 C 3.152559 4.009329 3.352358 2.595844 1.789449 14 H 3.296904 4.073942 2.880515 3.584648 3.126565 15 H 4.083954 5.009816 4.118332 3.483395 2.333198 16 H 3.530355 4.206084 3.998076 2.811816 2.312635 6 7 8 9 10 6 H 0.000000 7 H 2.447857 0.000000 8 H 3.057653 1.776406 0.000000 9 C 3.296899 4.083951 3.530356 0.000000 10 H 4.073937 5.009813 4.206087 1.074276 0.000000 11 H 2.880508 4.118324 3.998074 1.071468 1.813788 12 C 3.584647 3.483395 2.811819 1.333739 2.106186 13 C 3.126563 2.333198 2.312635 2.430862 3.414513 14 H 4.440990 4.041927 2.962945 2.084312 2.428263 15 H 4.041924 2.610454 2.558183 3.353305 4.249199 16 H 2.962940 2.558182 3.132774 2.703406 3.768556 11 12 13 14 15 11 H 0.000000 12 C 2.104520 0.000000 13 C 2.706660 1.461270 0.000000 14 H 3.047715 1.075697 2.174385 0.000000 15 H 3.732223 2.151255 1.080665 2.447859 0.000000 16 H 2.553704 2.143995 1.080679 3.057654 1.776406 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5762190 4.0115481 2.4575501 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6436061879 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.640971110 A.U. after 11 cycles Convg = 0.2396D-08 -V/T = 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.032977323 0.000175446 0.007109326 2 1 0.002305563 0.000061799 0.000528571 3 1 -0.000372121 -0.000182491 -0.001004045 4 6 -0.000449288 0.003316302 -0.001993841 5 6 -0.031352213 -0.003590141 -0.005943808 6 1 0.000581925 -0.000019029 0.000123186 7 1 -0.000889313 0.000307285 0.000173925 8 1 -0.000424005 -0.000069275 -0.000622250 9 6 -0.032977549 0.000177035 -0.007109314 10 1 -0.002305579 0.000061885 -0.000528508 11 1 0.000372090 -0.000182418 0.001004042 12 6 0.000449722 0.003316302 0.001993653 13 6 0.031352012 -0.003591596 0.005943849 14 1 -0.000581866 -0.000019000 -0.000123185 15 1 0.000889332 0.000307255 -0.000173863 16 1 0.000423966 -0.000069357 0.000622261 ------------------------------------------------------------------- Cartesian Forces: Max 0.032977549 RMS 0.009559154 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 5 Step number 1 out of a maximum of 20 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 = 1.57127 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.115758 1.196353 0.280178 2 1 0 1.357231 2.130628 -0.191613 3 1 0 0.772612 1.265143 1.292395 4 6 0 1.411556 0.029241 -0.282215 5 6 0 0.840475 -1.225676 0.233927 6 1 0 1.821779 0.008787 -1.276412 7 1 0 1.283358 -2.117573 -0.187483 8 1 0 0.843305 -1.286918 1.313530 9 6 0 -1.115708 1.196396 -0.280180 10 1 0 -1.357143 2.130683 0.191608 11 1 0 -0.772559 1.265168 -1.292396 12 6 0 -1.411556 0.029298 0.282216 13 6 0 -0.840525 -1.225643 -0.233925 14 1 0 -1.821781 0.008861 1.276412 15 1 0 -1.283443 -2.117522 0.187483 16 1 0 -0.843356 -1.286883 -1.313529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074135 0.000000 3 H 1.071010 1.814696 0.000000 4 C 1.328884 2.104041 2.101213 0.000000 5 C 2.438062 3.422411 2.707238 1.472193 0.000000 6 H 2.081286 2.427922 3.045972 1.075699 2.183570 7 H 3.350955 4.248845 3.727420 2.152723 1.081300 8 H 2.703458 3.769509 2.553127 2.145131 1.081343 9 C 2.300748 2.645007 2.458347 2.783760 3.155534 10 H 2.645006 2.741293 2.548872 3.508028 4.012040 11 H 2.458346 2.548872 3.011428 2.705243 3.337041 12 C 2.783763 3.508031 2.705248 2.878982 2.578553 13 C 3.155536 4.012041 3.337046 2.578553 1.744892 14 H 3.321409 4.094278 2.882599 3.589457 3.114236 15 H 4.092252 5.016338 4.109819 3.477388 2.304034 16 H 3.541820 4.216712 3.989364 2.807208 2.287718 6 7 8 9 10 6 H 0.000000 7 H 2.448891 0.000000 8 H 3.056806 1.771066 0.000000 9 C 3.321404 4.092249 3.541820 0.000000 10 H 4.094273 5.016336 4.216714 1.074135 0.000000 11 H 2.882592 4.109812 3.989362 1.071010 1.814696 12 C 3.589456 3.477388 2.807210 1.328884 2.104041 13 C 3.114234 2.304034 2.287718 2.438060 3.422410 14 H 4.448869 4.038143 2.963630 2.081287 2.427924 15 H 4.038141 2.594044 2.545769 3.350955 4.248846 16 H 2.963626 2.545768 3.121900 2.703454 3.769505 11 12 13 14 15 11 H 0.000000 12 C 2.101212 0.000000 13 C 2.707234 1.472193 0.000000 14 H 3.045972 1.075699 2.183571 0.000000 15 H 3.727416 2.152724 1.081300 2.448893 0.000000 16 H 2.553120 2.145130 1.081343 3.056806 1.771066 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5716707 3.9985006 2.4508638 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.5792742106 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.646984063 A.U. after 11 cycles Convg = 0.1856D-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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 5.69D-02 7.80D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 2.07D-03 1.09D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 2.68D-05 9.18D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 1.40D-07 5.17D-05. 43 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 9.03D-10 4.23D-06. 1 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 5.26D-12 3.67D-07. Inverted reduced A of dimension 224 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.032067045 0.000244001 0.006876895 2 1 0.002903345 0.000075705 0.000682367 3 1 -0.000037699 -0.000018545 -0.000793299 4 6 -0.000610117 0.002174628 -0.001939539 5 6 -0.028259100 -0.002453623 -0.005723511 6 1 0.000651857 -0.000183062 0.000164136 7 1 -0.000988474 0.000173379 0.000082639 8 1 -0.000657131 -0.000012636 -0.000487724 9 6 -0.032067221 0.000245518 -0.006876883 10 1 -0.002903355 0.000075816 -0.000682316 11 1 0.000037669 -0.000018477 0.000793300 12 6 0.000610439 0.002174615 0.001939371 13 6 0.028258968 -0.002454911 0.005723548 14 1 -0.000651814 -0.000183034 -0.000164132 15 1 0.000988484 0.000173343 -0.000082585 16 1 0.000657104 -0.000012718 0.000487732 ------------------------------------------------------------------- Cartesian Forces: Max 0.032067221 RMS 0.008975828 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= -0.0014475846 Current lowest Hessian eigenvalue = 0.0013019779 Pt 6 Step number 1 out of a maximum of 20 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 = 0.31421 NET REACTION COORDINATE UP TO THIS POINT = 1.88548 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.140256 1.196542 0.285143 2 1 0 1.386390 2.130634 -0.184732 3 1 0 0.772958 1.265592 1.288393 4 6 0 1.411068 0.030564 -0.283623 5 6 0 0.820151 -1.227141 0.229729 6 1 0 1.828059 0.006475 -1.274910 7 1 0 1.274148 -2.116483 -0.186943 8 1 0 0.836774 -1.286703 1.309960 9 6 0 -1.140207 1.196586 -0.285144 10 1 0 -1.386302 2.130690 0.184727 11 1 0 -0.772904 1.265617 -1.288395 12 6 0 -1.411067 0.030620 0.283624 13 6 0 -0.820201 -1.227109 -0.229728 14 1 0 -1.828061 0.006550 1.274910 15 1 0 -1.274233 -2.116433 0.186944 16 1 0 -0.836825 -1.286669 -1.309958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074193 0.000000 3 H 1.070602 1.815129 0.000000 4 C 1.325269 2.102542 2.098503 0.000000 5 C 2.445358 3.430314 2.708637 1.481396 0.000000 6 H 2.079205 2.428088 3.044526 1.075691 2.191262 7 H 3.349168 4.248601 3.723740 2.153580 1.081970 8 H 2.703489 3.770195 2.553183 2.145812 1.081999 9 C 2.350689 2.695592 2.478100 2.805105 3.159518 10 H 2.695591 2.797199 2.574660 3.529187 4.018145 11 H 2.478099 2.574660 3.004917 2.702713 3.325112 12 C 2.805107 3.529189 2.702717 2.878578 2.561875 13 C 3.159520 4.018146 3.325117 2.561875 1.703484 14 H 3.347630 4.120070 2.889752 3.594657 3.102810 15 H 4.100635 5.025399 4.103934 3.470140 2.275767 16 H 3.552398 4.229276 3.982068 2.800266 2.262687 6 7 8 9 10 6 H 0.000000 7 H 2.448968 0.000000 8 H 3.055570 1.766508 0.000000 9 C 3.347626 4.100632 3.552398 0.000000 10 H 4.120066 5.025397 4.229277 1.074193 0.000000 11 H 2.889746 4.103928 3.982066 1.070602 1.815129 12 C 3.594656 3.470140 2.800267 1.325269 2.102542 13 C 3.102808 2.275767 2.262688 2.445357 3.430314 14 H 4.457443 4.033360 2.962276 2.079206 2.428089 15 H 4.033358 2.575663 2.531002 3.349168 4.248601 16 H 2.962273 2.531001 3.108843 2.703486 3.770192 11 12 13 14 15 11 H 0.000000 12 C 2.098502 0.000000 13 C 2.708633 1.481396 0.000000 14 H 3.044526 1.075691 2.191262 0.000000 15 H 3.723737 2.153580 1.081970 2.448970 0.000000 16 H 2.553177 2.145812 1.081999 3.055570 1.766508 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5684936 3.9793277 2.4424083 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.4866278317 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.652560680 A.U. after 11 cycles Convg = 0.1605D-08 -V/T = 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.030176088 0.000314009 0.006245564 2 1 0.003343830 -0.000057048 0.000800043 3 1 0.000246186 0.000091623 -0.000517533 4 6 -0.000568460 0.001147741 -0.001775576 5 6 -0.023388440 -0.001382589 -0.004843751 6 1 0.000686704 -0.000303438 0.000190064 7 1 -0.001013402 0.000135145 0.000057814 8 1 -0.000749653 0.000054332 -0.000417121 9 6 -0.030176226 0.000315418 -0.006245550 10 1 -0.003343843 -0.000056919 -0.000800000 11 1 -0.000246209 0.000091692 0.000517531 12 6 0.000568683 0.001147726 0.001775433 13 6 0.023388367 -0.001383655 0.004843789 14 1 -0.000686674 -0.000303406 -0.000190057 15 1 0.001013414 0.000135116 -0.000057769 16 1 0.000749636 0.000054252 0.000417121 ------------------------------------------------------------------- Cartesian Forces: Max 0.030176226 RMS 0.008014156 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 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 = 0.31414 NET REACTION COORDINATE UP TO THIS POINT = 2.19961 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.165593 1.196747 0.290154 2 1 0 1.422100 2.129775 -0.176457 3 1 0 0.776102 1.266923 1.285031 4 6 0 1.410689 0.031285 -0.285037 5 6 0 0.801872 -1.227964 0.225948 6 1 0 1.835356 0.002990 -1.272990 7 1 0 1.264381 -2.115588 -0.186435 8 1 0 0.829390 -1.285827 1.306619 9 6 0 -1.165544 1.196792 -0.290156 10 1 0 -1.422012 2.129832 0.176452 11 1 0 -0.776049 1.266949 -1.285033 12 6 0 -1.410689 0.031342 0.285038 13 6 0 -0.801921 -1.227932 -0.225946 14 1 0 -1.835358 0.003065 1.272990 15 1 0 -1.264466 -2.115538 0.186436 16 1 0 -0.829442 -1.285794 -1.306617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074273 0.000000 3 H 1.070705 1.815978 0.000000 4 C 1.322580 2.101328 2.096335 0.000000 5 C 2.452679 3.438171 2.710495 1.489118 0.000000 6 H 2.077753 2.428246 3.043521 1.075729 2.197760 7 H 3.347904 4.248303 3.720889 2.154111 1.082521 8 H 2.703591 3.770564 2.553398 2.146174 1.082569 9 C 2.402282 2.753050 2.501224 2.827615 3.164889 10 H 2.753049 2.865924 2.608690 3.555428 4.027766 11 H 2.501223 2.608690 3.002399 2.703457 3.316246 12 C 2.827618 3.555431 2.703461 2.878396 2.546520 13 C 3.164891 4.027768 3.316250 2.546520 1.666241 14 H 3.375877 4.151484 2.901242 3.600704 3.093010 15 H 4.109400 5.037063 4.100228 3.462310 2.249244 16 H 3.562702 4.244150 3.976276 2.792223 2.239036 6 7 8 9 10 6 H 0.000000 7 H 2.448466 0.000000 8 H 3.054079 1.762648 0.000000 9 C 3.375874 4.109398 3.562702 0.000000 10 H 4.151480 5.037061 4.244151 1.074273 0.000000 11 H 2.901237 4.100223 3.976275 1.070704 1.815977 12 C 3.600703 3.462310 2.792224 1.322580 2.101328 13 C 3.093008 2.249244 2.239036 2.452678 3.438170 14 H 4.467231 4.028274 2.960279 2.077754 2.428248 15 H 4.028272 2.556188 2.515444 3.347903 4.248304 16 H 2.960277 2.515444 3.095274 2.703588 3.770562 11 12 13 14 15 11 H 0.000000 12 C 2.096334 0.000000 13 C 2.710492 1.489118 0.000000 14 H 3.043521 1.075729 2.197761 0.000000 15 H 3.720886 2.154111 1.082521 2.448468 0.000000 16 H 2.553393 2.146174 1.082569 3.054079 1.762648 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5667396 3.9528176 2.4317566 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.3471315549 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.657535003 A.U. after 11 cycles Convg = 0.1706D-08 -V/T = 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.027613884 0.000229883 0.005737739 2 1 0.003585904 -0.000206346 0.000884769 3 1 0.000628087 0.000222107 -0.000524552 4 6 -0.000251493 0.000243429 -0.001560197 5 6 -0.017432380 -0.000318509 -0.003568414 6 1 0.000676915 -0.000403034 0.000217977 7 1 -0.000885575 0.000113290 0.000059936 8 1 -0.000734628 0.000118867 -0.000348367 9 6 -0.027614004 0.000231151 -0.005737720 10 1 -0.003585922 -0.000206203 -0.000884733 11 1 -0.000628100 0.000222181 0.000524547 12 6 0.000251643 0.000243441 0.001560072 13 6 0.017432365 -0.000319299 0.003568441 14 1 -0.000676897 -0.000403006 -0.000217974 15 1 0.000885583 0.000113254 -0.000059896 16 1 0.000734619 0.000118797 0.000348372 ------------------------------------------------------------------- Cartesian Forces: Max 0.027614004 RMS 0.006865770 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 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 = 0.31405 NET REACTION COORDINATE UP TO THIS POINT = 2.51366 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.192119 1.196848 0.295288 2 1 0 1.466079 2.127561 -0.166516 3 1 0 0.783720 1.269827 1.282169 4 6 0 1.410724 0.031258 -0.286417 5 6 0 0.787187 -1.227901 0.223023 6 1 0 1.843718 -0.002020 -1.270649 7 1 0 1.255125 -2.114771 -0.185623 8 1 0 0.821585 -1.283976 1.303825 9 6 0 -1.192070 1.196895 -0.295289 10 1 0 -1.465991 2.127620 0.166511 11 1 0 -0.783667 1.269854 -1.282171 12 6 0 -1.410724 0.031315 0.286417 13 6 0 -0.787237 -1.227870 -0.223021 14 1 0 -1.843720 -0.001944 1.270649 15 1 0 -1.255210 -2.114721 0.185625 16 1 0 -0.821636 -1.283943 -1.303823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074497 0.000000 3 H 1.070538 1.816593 0.000000 4 C 1.320897 2.100459 2.094672 0.000000 5 C 2.459390 3.445542 2.713014 1.494593 0.000000 6 H 2.077023 2.428341 3.042708 1.075781 2.202294 7 H 3.346948 4.247617 3.719158 2.154022 1.082818 8 H 2.703503 3.770392 2.554175 2.146111 1.082802 9 C 2.456245 2.819304 2.529316 2.851899 3.172655 10 H 2.819303 2.950922 2.653621 3.588227 4.042219 11 H 2.529315 2.653621 3.005419 2.709428 3.312397 12 C 2.851901 3.588230 2.709431 2.879012 2.533862 13 C 3.172657 4.042220 3.312400 2.533862 1.636389 14 H 3.406575 4.189869 2.919070 3.607903 3.085800 15 H 4.119215 5.052363 4.100586 3.454744 2.226934 16 H 3.573051 4.262097 3.973193 2.783578 2.218719 6 7 8 9 10 6 H 0.000000 7 H 2.446924 0.000000 8 H 3.052226 1.759725 0.000000 9 C 3.406572 4.119213 3.573050 0.000000 10 H 4.189866 5.052361 4.262098 1.074497 0.000000 11 H 2.919066 4.100582 3.973192 1.070538 1.816593 12 C 3.607902 3.454744 2.783579 1.320897 2.100459 13 C 3.085799 2.226934 2.218719 2.459389 3.445542 14 H 4.478325 4.023382 2.957796 2.077023 2.428342 15 H 4.023381 2.537638 2.500717 3.346948 4.247617 16 H 2.957794 2.500717 3.082208 2.703501 3.770390 11 12 13 14 15 11 H 0.000000 12 C 2.094671 0.000000 13 C 2.713012 1.494593 0.000000 14 H 3.042708 1.075781 2.202294 0.000000 15 H 3.719156 2.154022 1.082818 2.446926 0.000000 16 H 2.554171 2.146111 1.082802 3.052226 1.759725 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5672324 3.9153697 2.4178231 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.1227496087 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.661870603 A.U. after 11 cycles Convg = 0.1839D-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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 5.29D-02 5.97D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 2.10D-03 1.20D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 2.72D-05 9.59D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 1.45D-07 5.16D-05. 42 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 9.07D-10 3.94D-06. 1 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 5.21D-12 3.63D-07. Inverted reduced A of dimension 223 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.025075372 -0.000091114 0.004699740 2 1 0.003482596 -0.000443066 0.000905245 3 1 0.000801325 0.000319337 -0.000306721 4 6 0.000405067 -0.000047515 -0.001162292 5 6 -0.011922170 0.000481672 -0.002270089 6 1 0.000633055 -0.000442642 0.000234821 7 1 -0.000587386 0.000050471 0.000083422 8 1 -0.000537203 0.000172462 -0.000144695 9 6 -0.025075484 -0.000089973 -0.004699722 10 1 -0.003482622 -0.000442923 -0.000905215 11 1 -0.000801330 0.000319405 0.000306718 12 6 -0.000404965 -0.000047486 0.001162187 13 6 0.011922200 0.000481125 0.002270113 14 1 -0.000633046 -0.000442616 -0.000234818 15 1 0.000587392 0.000050456 -0.000083390 16 1 0.000537201 0.000172408 0.000144698 ------------------------------------------------------------------- Cartesian Forces: Max 0.025075484 RMS 0.005828241 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 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 = 0.31395 NET REACTION COORDINATE UP TO THIS POINT = 2.82761 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.219757 1.196533 0.300343 2 1 0 1.513809 2.123530 -0.156194 3 1 0 0.795249 1.274025 1.280101 4 6 0 1.411655 0.030920 -0.287552 5 6 0 0.776091 -1.227087 0.221123 6 1 0 1.852316 -0.007959 -1.268151 7 1 0 1.248332 -2.113759 -0.183981 8 1 0 0.815295 -1.281133 1.302186 9 6 0 -1.219708 1.196581 -0.300345 10 1 0 -1.513722 2.123591 0.156190 11 1 0 -0.795197 1.274053 -1.280103 12 6 0 -1.411654 0.030976 0.287553 13 6 0 -0.776140 -1.227056 -0.221121 14 1 0 -1.852317 -0.007883 1.268151 15 1 0 -1.248418 -2.113710 0.183983 16 1 0 -0.815346 -1.281101 -1.302184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074344 0.000000 3 H 1.070578 1.816847 0.000000 4 C 1.319508 2.099216 2.093515 0.000000 5 C 2.465168 3.451555 2.716131 1.498424 0.000000 6 H 2.076321 2.427814 3.042115 1.075764 2.205101 7 H 3.345657 4.245688 3.718320 2.153381 1.083194 8 H 2.702981 3.769154 2.555332 2.145785 1.083122 9 C 2.512333 2.890005 2.562003 2.878021 3.182658 10 H 2.890005 3.043605 2.704864 3.624088 4.058879 11 H 2.562003 2.704864 3.013995 2.720429 3.313356 12 C 2.878022 3.624090 2.720431 2.881288 2.524552 13 C 3.182659 4.058881 3.313359 2.524553 1.614002 14 H 3.438737 4.231133 2.941605 3.615969 3.080788 15 H 4.130755 5.069498 4.105459 3.449314 2.210455 16 H 3.584468 4.281328 3.973775 2.776763 2.203645 6 7 8 9 10 6 H 0.000000 7 H 2.444302 0.000000 8 H 3.050084 1.757691 0.000000 9 C 3.438735 4.130753 3.584468 0.000000 10 H 4.231131 5.069497 4.281328 1.074344 0.000000 11 H 2.941602 4.105456 3.973773 1.070578 1.816846 12 C 3.615969 3.449314 2.776763 1.319508 2.099216 13 C 3.080787 2.210455 2.203646 2.465167 3.451554 14 H 4.489670 4.019631 2.956091 2.076321 2.427815 15 H 4.019630 2.523719 2.490476 3.345657 4.245689 16 H 2.956090 2.490475 3.072740 2.702979 3.769152 11 12 13 14 15 11 H 0.000000 12 C 2.093515 0.000000 13 C 2.716129 1.498424 0.000000 14 H 3.042115 1.075764 2.205101 0.000000 15 H 3.718319 2.153381 1.083194 2.444303 0.000000 16 H 2.555329 2.145785 1.083122 3.050084 1.757691 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5706060 3.8672363 2.4007917 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.8100010620 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.665613545 A.U. after 11 cycles Convg = 0.1821D-08 -V/T = 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.022286408 -0.000325974 0.003904199 2 1 0.003343892 -0.000435362 0.000768036 3 1 0.000949143 0.000321273 -0.000186674 4 6 0.001197637 -0.000352948 -0.000828125 5 6 -0.007286346 0.000922504 -0.001074156 6 1 0.000592588 -0.000437729 0.000195415 7 1 -0.000407994 0.000081205 0.000139318 8 1 -0.000401802 0.000226580 -0.000095834 9 6 -0.022286506 -0.000324972 -0.003904193 10 1 -0.003343919 -0.000435227 -0.000768011 11 1 -0.000949148 0.000321338 0.000186679 12 6 -0.001197581 -0.000352877 0.000828045 13 6 0.007286398 0.000922147 0.001074196 14 1 -0.000592583 -0.000437703 -0.000195418 15 1 0.000408008 0.000081207 -0.000139299 16 1 0.000401804 0.000226538 0.000095821 ------------------------------------------------------------------- Cartesian Forces: Max 0.022286506 RMS 0.004930224 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 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 = 0.31391 NET REACTION COORDINATE UP TO THIS POINT = 3.14152 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.247910 1.196009 0.305059 2 1 0 1.564921 2.118401 -0.146028 3 1 0 0.809997 1.278815 1.278674 4 6 0 1.413780 0.030226 -0.288483 5 6 0 0.768356 -1.225701 0.220235 6 1 0 1.861667 -0.014564 -1.265598 7 1 0 1.243364 -2.112731 -0.181402 8 1 0 0.810132 -1.277240 1.301483 9 6 0 -1.247861 1.196058 -0.305060 10 1 0 -1.564835 2.118464 0.146024 11 1 0 -0.809944 1.278844 -1.278676 12 6 0 -1.413779 0.030283 0.288483 13 6 0 -0.768406 -1.225670 -0.220233 14 1 0 -1.861669 -0.014488 1.265598 15 1 0 -1.243449 -2.112681 0.181405 16 1 0 -0.810184 -1.277209 -1.301481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074608 0.000000 3 H 1.070771 1.817853 0.000000 4 C 1.318656 2.098478 2.092728 0.000000 5 C 2.470191 3.457120 2.719306 1.500905 0.000000 6 H 2.075849 2.427146 3.041737 1.075808 2.206780 7 H 3.344312 4.243480 3.717824 2.152388 1.083405 8 H 2.702123 3.767674 2.556157 2.145192 1.083281 9 C 2.569264 2.964414 2.598045 2.905816 3.194680 10 H 2.964413 3.143353 2.761834 3.663560 4.078324 11 H 2.598045 2.761835 3.027250 2.735777 3.318209 12 C 2.905818 3.663562 2.735779 2.885823 2.518703 13 C 3.194682 4.078325 3.318211 2.518704 1.598640 14 H 3.472379 4.275912 2.968265 3.625704 3.078450 15 H 4.143620 5.088832 4.113744 3.445825 2.199000 16 H 3.596321 4.301902 3.976864 2.771564 2.193185 6 7 8 9 10 6 H 0.000000 7 H 2.441328 0.000000 8 H 3.047947 1.756327 0.000000 9 C 3.472377 4.143618 3.596320 0.000000 10 H 4.275909 5.088830 4.301902 1.074608 0.000000 11 H 2.968263 4.113741 3.976862 1.070771 1.817853 12 C 3.625703 3.445824 2.771564 1.318656 2.098478 13 C 3.078449 2.199000 2.193186 2.470190 3.457119 14 H 4.502242 4.017170 2.955393 2.075849 2.427147 15 H 4.017170 2.513139 2.483894 3.344312 4.243480 16 H 2.955392 2.483894 3.066080 2.702122 3.767673 11 12 13 14 15 11 H 0.000000 12 C 2.092728 0.000000 13 C 2.719305 1.500905 0.000000 14 H 3.041737 1.075808 2.206781 0.000000 15 H 3.717823 2.152388 1.083405 2.441329 0.000000 16 H 2.556155 2.145192 1.083281 3.047947 1.756327 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5759793 3.8101649 2.3808136 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.3995376384 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.668865514 A.U. after 10 cycles Convg = 0.9544D-08 -V/T = 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.019751424 -0.000464719 0.003040808 2 1 0.002951084 -0.000665961 0.000751258 3 1 0.001074247 0.000343819 -0.000158641 4 6 0.002032423 -0.000335097 -0.000506002 5 6 -0.004166524 0.001227791 -0.000260790 6 1 0.000526664 -0.000424492 0.000180899 7 1 -0.000231739 0.000067971 0.000179641 8 1 -0.000284046 0.000250209 -0.000019827 9 6 -0.019751516 -0.000463840 -0.003040794 10 1 -0.002951119 -0.000665841 -0.000751242 11 1 -0.001074245 0.000343885 0.000158639 12 6 -0.002032380 -0.000334992 0.000505934 13 6 0.004166597 0.001227596 0.000260806 14 1 -0.000526668 -0.000424471 -0.000180899 15 1 0.000231743 0.000067962 -0.000179621 16 1 0.000284054 0.000250179 0.000019830 ------------------------------------------------------------------- Cartesian Forces: Max 0.019751516 RMS 0.004256151 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 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 = 0.31404 NET REACTION COORDINATE UP TO THIS POINT = 3.45557 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.276291 1.195133 0.309340 2 1 0 1.616838 2.111740 -0.136392 3 1 0 0.828293 1.284234 1.277898 4 6 0 1.417362 0.029347 -0.289130 5 6 0 0.763439 -1.223740 0.220269 6 1 0 1.871227 -0.021670 -1.263201 7 1 0 1.240168 -2.111681 -0.177751 8 1 0 0.805958 -1.272406 1.301724 9 6 0 -1.276242 1.195183 -0.309342 10 1 0 -1.616752 2.111805 0.136388 11 1 0 -0.828240 1.284264 -1.277900 12 6 0 -1.417361 0.029404 0.289130 13 6 0 -0.763488 -1.223710 -0.220268 14 1 0 -1.871228 -0.021593 1.263201 15 1 0 -1.240253 -2.111631 0.177754 16 1 0 -0.806009 -1.272375 -1.301723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074624 0.000000 3 H 1.070862 1.818457 0.000000 4 C 1.318000 2.097493 2.092205 0.000000 5 C 2.474247 3.461347 2.722631 1.502441 0.000000 6 H 2.075439 2.426077 3.041428 1.075831 2.207454 7 H 3.342690 4.240386 3.717633 2.151233 1.083573 8 H 2.700886 3.765388 2.556849 2.144573 1.083384 9 C 2.626440 3.039720 2.637485 2.935146 3.208111 10 H 3.039719 3.245075 2.822439 3.704529 4.098561 11 H 2.637485 2.822439 3.045686 2.755941 3.326866 12 C 2.935147 3.704531 2.755943 2.893101 2.516148 13 C 3.208112 4.098562 3.326868 2.516148 1.589207 14 H 3.506729 4.321640 2.998802 3.636915 3.078041 15 H 4.157523 5.108671 4.125664 3.444515 2.192017 16 H 3.608336 4.322084 3.982667 2.768249 2.186777 6 7 8 9 10 6 H 0.000000 7 H 2.438151 0.000000 8 H 3.045978 1.755497 0.000000 9 C 3.506728 4.157521 3.608335 0.000000 10 H 4.321638 5.108669 4.322084 1.074624 0.000000 11 H 2.998800 4.125662 3.982666 1.070862 1.818457 12 C 3.636915 3.444515 2.768249 1.318000 2.097494 13 C 3.078041 2.192017 2.186777 2.474246 3.461347 14 H 4.515383 4.015669 2.955222 2.075439 2.426078 15 H 4.015669 2.505768 2.480844 3.342690 4.240386 16 H 2.955222 2.480844 3.062087 2.700885 3.765387 11 12 13 14 15 11 H 0.000000 12 C 2.092205 0.000000 13 C 2.722630 1.502441 0.000000 14 H 3.041428 1.075831 2.207454 0.000000 15 H 3.717632 2.151233 1.083573 2.438152 0.000000 16 H 2.556847 2.144572 1.083384 3.045978 1.755497 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5839213 3.7461385 2.3585829 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.9161391157 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.671717451 A.U. after 10 cycles Convg = 0.8823D-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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 5.12D-02 4.99D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 2.10D-03 1.25D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 2.98D-05 1.01D-03. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 1.54D-07 4.73D-05. 42 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 8.92D-10 3.56D-06. 1 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 4.95D-12 2.66D-07. Inverted reduced A of dimension 223 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.017493184 -0.000545210 0.002284796 2 1 0.002532950 -0.000702702 0.000632578 3 1 0.001060334 0.000312114 -0.000056840 4 6 0.002674614 -0.000358944 -0.000252488 5 6 -0.002572873 0.001358953 0.000197615 6 1 0.000474803 -0.000381984 0.000143130 7 1 -0.000129287 0.000055035 0.000211904 8 1 -0.000202195 0.000262270 0.000031699 9 6 -0.017493266 -0.000544438 -0.002284785 10 1 -0.002532985 -0.000702601 -0.000632567 11 1 -0.001060331 0.000312174 0.000056840 12 6 -0.002674587 -0.000358814 0.000252437 13 6 0.002572953 0.001358834 -0.000197602 14 1 -0.000474809 -0.000381965 -0.000143131 15 1 0.000129291 0.000055029 -0.000211890 16 1 0.000202205 0.000262248 -0.000031697 ------------------------------------------------------------------- Cartesian Forces: Max 0.017493266 RMS 0.003744348 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 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 = 0.31418 NET REACTION COORDINATE UP TO THIS POINT = 3.76974 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.304704 1.193950 0.313141 2 1 0 1.667505 2.103936 -0.127792 3 1 0 0.849167 1.289720 1.277755 4 6 0 1.422289 0.028345 -0.289486 5 6 0 0.759853 -1.221311 0.220898 6 1 0 1.880743 -0.028970 -1.261076 7 1 0 1.237824 -2.110578 -0.173123 8 1 0 0.802214 -1.266809 1.302605 9 6 0 -1.304655 1.194001 -0.313143 10 1 0 -1.667419 2.104003 0.127789 11 1 0 -0.849114 1.289751 -1.277757 12 6 0 -1.422289 0.028402 0.289487 13 6 0 -0.759902 -1.221281 -0.220896 14 1 0 -1.880745 -0.028893 1.261076 15 1 0 -1.237909 -2.110529 0.173126 16 1 0 -0.802265 -1.266779 -1.302603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074301 0.000000 3 H 1.071058 1.818843 0.000000 4 C 1.317430 2.096271 2.091836 0.000000 5 C 2.477671 3.464489 2.725839 1.503647 0.000000 6 H 2.074974 2.424684 3.041177 1.075849 2.207786 7 H 3.340783 4.236604 3.717274 2.150015 1.083746 8 H 2.699420 3.762538 2.557081 2.143986 1.083492 9 C 2.683465 3.113851 2.679378 2.965727 3.221975 10 H 3.113851 3.344704 2.884213 3.745501 4.118013 11 H 2.679378 2.884214 3.068354 2.779766 3.337689 12 C 2.965729 3.745502 2.779767 2.902901 2.515597 13 C 3.221976 4.118014 3.337691 2.515597 1.582668 14 H 3.541329 4.366692 3.031738 3.649323 3.078407 15 H 4.171818 5.127738 4.139780 3.444626 2.187245 16 H 3.620101 4.340698 3.990133 2.766296 2.182507 6 7 8 9 10 6 H 0.000000 7 H 2.435176 0.000000 8 H 3.044328 1.754843 0.000000 9 C 3.541327 4.171816 3.620100 0.000000 10 H 4.366690 5.127737 4.340698 1.074301 0.000000 11 H 3.031736 4.139778 3.990132 1.071058 1.818843 12 C 3.649323 3.444625 2.766296 1.317430 2.096271 13 C 3.078407 2.187245 2.182507 2.477671 3.464489 14 H 4.528802 4.014451 2.955069 2.074974 2.424684 15 H 4.014450 2.499828 2.479856 3.340783 4.236604 16 H 2.955068 2.479856 3.059651 2.699420 3.762537 11 12 13 14 15 11 H 0.000000 12 C 2.091836 0.000000 13 C 2.725838 1.503647 0.000000 14 H 3.041177 1.075849 2.207786 0.000000 15 H 3.717273 2.150015 1.083746 2.435177 0.000000 16 H 2.557079 2.143985 1.083492 3.044328 1.754843 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5942297 3.6787184 2.3351941 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.3983289218 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.674228406 A.U. after 10 cycles Convg = 0.8214D-08 -V/T = 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.015366239 -0.000666886 0.001838788 2 1 0.002227085 -0.000506021 0.000431762 3 1 0.001023495 0.000256807 -0.000025408 4 6 0.003006583 -0.000504185 -0.000105983 5 6 -0.001607324 0.001434260 0.000502803 6 1 0.000426316 -0.000347699 0.000110855 7 1 -0.000101279 0.000059072 0.000235766 8 1 -0.000173208 0.000274213 0.000043564 9 6 -0.015366311 -0.000666216 -0.001838785 10 1 -0.002227114 -0.000505930 -0.000431751 11 1 -0.001023492 0.000256859 0.000025411 12 6 -0.003006577 -0.000504041 0.000105948 13 6 0.001607407 0.001434170 -0.000502779 14 1 -0.000426323 -0.000347679 -0.000110860 15 1 0.000101285 0.000059078 -0.000235759 16 1 0.000173218 0.000274199 -0.000043573 ------------------------------------------------------------------- Cartesian Forces: Max 0.015366311 RMS 0.003298699 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 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 = 0.31426 NET REACTION COORDINATE UP TO THIS POINT = 4.08400 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.333063 1.192625 0.316451 2 1 0 1.716963 2.096039 -0.120493 3 1 0 0.871568 1.295033 1.277821 4 6 0 1.428301 0.027072 -0.289660 5 6 0 0.757112 -1.218481 0.222079 6 1 0 1.890455 -0.036652 -1.259152 7 1 0 1.235734 -2.109570 -0.167394 8 1 0 0.798388 -1.260316 1.304054 9 6 0 -1.333015 1.192678 -0.316453 10 1 0 -1.716878 2.096108 0.120490 11 1 0 -0.871515 1.295065 -1.277822 12 6 0 -1.428300 0.027129 0.289661 13 6 0 -0.757162 -1.218451 -0.222077 14 1 0 -1.890457 -0.036574 1.259152 15 1 0 -1.235819 -2.109520 0.167397 16 1 0 -0.798439 -1.260286 -1.304052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074456 0.000000 3 H 1.071306 1.819776 0.000000 4 C 1.317177 2.095846 2.091572 0.000000 5 C 2.480737 3.467667 2.728634 1.504584 0.000000 6 H 2.074688 2.423843 3.041010 1.075900 2.207992 7 H 3.338872 4.233311 3.716528 2.148783 1.083885 8 H 2.697806 3.760084 2.556531 2.143381 1.083570 9 C 2.740171 3.186978 2.722566 2.997368 3.236099 10 H 3.186977 3.442287 2.946386 3.786989 4.137324 11 H 2.722566 2.946386 3.093485 2.805962 3.349634 12 C 2.997370 3.786990 2.805964 2.914752 2.516374 13 C 3.236100 4.137325 3.349635 2.516374 1.578069 14 H 3.576408 4.411908 3.066318 3.662925 3.079293 15 H 4.186351 5.146701 4.155130 3.445498 2.183739 16 H 3.631267 4.358093 3.998080 2.764896 2.179579 6 7 8 9 10 6 H 0.000000 7 H 2.432608 0.000000 8 H 3.043022 1.754327 0.000000 9 C 3.576407 4.186350 3.631267 0.000000 10 H 4.411907 5.146700 4.358092 1.074456 0.000000 11 H 3.066316 4.155128 3.998079 1.071306 1.819776 12 C 3.662925 3.445498 2.764896 1.317177 2.095846 13 C 3.079293 2.183739 2.179579 2.480737 3.467666 14 H 4.542812 4.013155 2.954564 2.074688 2.423843 15 H 4.013155 2.494125 2.480148 3.338872 4.233312 16 H 2.954563 2.480148 3.058116 2.697805 3.760084 11 12 13 14 15 11 H 0.000000 12 C 2.091572 0.000000 13 C 2.728633 1.504584 0.000000 14 H 3.041010 1.075900 2.207992 0.000000 15 H 3.716528 2.148783 1.083885 2.432608 0.000000 16 H 2.556530 2.143381 1.083570 3.043022 1.754327 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6060885 3.6096538 2.3110006 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8510051148 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.676441380 A.U. after 10 cycles Convg = 0.7641D-08 -V/T = 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.013526674 -0.000705555 0.001286340 2 1 0.001835053 -0.000611390 0.000396231 3 1 0.001004514 0.000237428 -0.000022229 4 6 0.003165786 -0.000396987 0.000054229 5 6 -0.001101088 0.001480540 0.000694617 6 1 0.000366014 -0.000325792 0.000093967 7 1 -0.000082228 0.000049116 0.000252687 8 1 -0.000167057 0.000272237 0.000059714 9 6 -0.013526740 -0.000704971 -0.001286334 10 1 -0.001835083 -0.000611318 -0.000396227 11 1 -0.001004509 0.000237478 0.000022230 12 6 -0.003165782 -0.000396841 -0.000054255 13 6 0.001101171 0.001480495 -0.000694609 14 1 -0.000366024 -0.000325777 -0.000093968 15 1 0.000082231 0.000049113 -0.000252680 16 1 0.000167069 0.000272225 -0.000059714 ------------------------------------------------------------------- Cartesian Forces: Max 0.013526740 RMS 0.002919654 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 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 = 0.31429 NET REACTION COORDINATE UP TO THIS POINT = 4.39829 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.361305 1.191021 0.319264 2 1 0 1.764558 2.087392 -0.114434 3 1 0 0.896015 1.300303 1.278279 4 6 0 1.435239 0.025650 -0.289617 5 6 0 0.754878 -1.215197 0.223806 6 1 0 1.899824 -0.044691 -1.257540 7 1 0 1.233695 -2.108622 -0.160460 8 1 0 0.794109 -1.252937 1.306089 9 6 0 -1.361257 1.191075 -0.319266 10 1 0 -1.764474 2.087463 0.114431 11 1 0 -0.895962 1.300336 -1.278281 12 6 0 -1.435238 0.025708 0.289617 13 6 0 -0.754927 -1.215167 -0.223804 14 1 0 -1.899826 -0.044613 1.257540 15 1 0 -1.233780 -2.108572 0.160463 16 1 0 -0.794159 -1.252907 -1.306087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074331 0.000000 3 H 1.071516 1.820309 0.000000 4 C 1.316926 2.095214 2.091364 0.000000 5 C 2.483294 3.470008 2.731222 1.505389 0.000000 6 H 2.074439 2.422967 3.040892 1.075947 2.208024 7 H 3.336774 4.229712 3.715476 2.147654 1.084036 8 H 2.696009 3.757320 2.555424 2.142921 1.083651 9 C 2.796437 3.258229 2.767554 3.029766 3.250092 10 H 3.258229 3.536445 3.008714 3.827857 4.155317 11 H 2.767553 3.008715 3.122047 2.834921 3.362952 12 C 3.029767 3.827858 2.834923 2.928336 2.518092 13 C 3.250093 4.155318 3.362953 2.518092 1.574760 14 H 3.611389 4.455948 3.102573 3.677131 3.079989 15 H 4.200833 5.164467 4.172046 3.446903 2.181030 16 H 3.641508 4.373176 4.006809 2.763718 2.177502 6 7 8 9 10 6 H 0.000000 7 H 2.430458 0.000000 8 H 3.042147 1.753910 0.000000 9 C 3.611388 4.200832 3.641507 0.000000 10 H 4.455947 5.164466 4.373176 1.074331 0.000000 11 H 3.102571 4.172045 4.006808 1.071516 1.820309 12 C 3.677131 3.446902 2.763718 1.316926 2.095214 13 C 3.079989 2.181030 2.177502 2.483294 3.470008 14 H 4.556641 4.011211 2.952912 2.074440 2.422967 15 H 4.011211 2.488257 2.481310 3.336774 4.229713 16 H 2.952912 2.481310 3.057133 2.696009 3.757320 11 12 13 14 15 11 H 0.000000 12 C 2.091364 0.000000 13 C 2.731221 1.505389 0.000000 14 H 3.040892 1.075947 2.208025 0.000000 15 H 3.715476 2.147654 1.084036 2.430458 0.000000 16 H 2.555423 2.142921 1.083651 3.042147 1.753910 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6201502 3.5401435 2.2866023 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.3008875726 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.678392797 A.U. after 10 cycles Convg = 0.7198D-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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 5.04D-02 4.89D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 2.07D-03 1.23D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 3.09D-05 1.04D-03. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 1.64D-07 4.90D-05. 40 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 9.25D-10 3.26D-06. 1 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 4.90D-12 2.47D-07. Inverted reduced A of dimension 221 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011868781 -0.000741932 0.000922692 2 1 0.001561660 -0.000529729 0.000286910 3 1 0.000932771 0.000198342 0.000003780 4 6 0.003097072 -0.000428369 0.000142230 5 6 -0.000849414 0.001474662 0.000836327 6 1 0.000310811 -0.000293376 0.000071116 7 1 -0.000076128 0.000047664 0.000270032 8 1 -0.000164317 0.000272377 0.000066946 9 6 -0.011868841 -0.000741424 -0.000922688 10 1 -0.001561686 -0.000529668 -0.000286908 11 1 -0.000932767 0.000198386 -0.000003778 12 6 -0.003097075 -0.000428228 -0.000142247 13 6 0.000849494 0.001474631 -0.000836320 14 1 -0.000310822 -0.000293364 -0.000071117 15 1 0.000076130 0.000047661 -0.000270027 16 1 0.000164330 0.000272367 -0.000066945 ------------------------------------------------------------------- Cartesian Forces: Max 0.011868841 RMS 0.002579945 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 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 = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 4.71260 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.389408 1.189159 0.321625 2 1 0 1.810412 2.078221 -0.109700 3 1 0 0.922173 1.305390 1.279125 4 6 0 1.442767 0.024058 -0.289360 5 6 0 0.752865 -1.211484 0.226064 6 1 0 1.908554 -0.052989 -1.256240 7 1 0 1.231588 -2.107639 -0.152274 8 1 0 0.789209 -1.244638 1.308659 9 6 0 -1.389360 1.189214 -0.321627 10 1 0 -1.810328 2.078294 0.109697 11 1 0 -0.922120 1.305425 -1.279127 12 6 0 -1.442767 0.024116 0.289360 13 6 0 -0.752914 -1.211454 -0.226062 14 1 0 -1.908557 -0.052911 1.256240 15 1 0 -1.231673 -2.107590 0.152277 16 1 0 -0.789259 -1.244608 -1.308657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074113 0.000000 3 H 1.071739 1.820734 0.000000 4 C 1.316667 2.094523 2.091166 0.000000 5 C 2.485438 3.471786 2.733543 1.506051 0.000000 6 H 2.074151 2.422033 3.040759 1.075988 2.207929 7 H 3.334421 4.225905 3.713948 2.146514 1.084163 8 H 2.694038 3.754463 2.553663 2.142520 1.083712 9 C 2.852249 3.327730 2.814088 3.062609 3.263808 10 H 3.327730 3.627381 3.071076 3.868044 4.172067 11 H 2.814087 3.071076 3.153739 2.866048 3.377278 12 C 3.062610 3.868045 2.866049 2.942996 2.520221 13 C 3.263809 4.172067 3.377279 2.520221 1.572193 14 H 3.645931 4.498694 3.139831 3.691365 3.080052 15 H 4.215127 5.181112 4.190140 3.448419 2.178725 16 H 3.650703 4.385998 4.015981 2.762321 2.175917 6 7 8 9 10 6 H 0.000000 7 H 2.428705 0.000000 8 H 3.041655 1.753509 0.000000 9 C 3.645930 4.215126 3.650702 0.000000 10 H 4.498693 5.181112 4.385998 1.074113 0.000000 11 H 3.139830 4.190139 4.015980 1.071739 1.820734 12 C 3.691365 3.448419 2.762321 1.316667 2.094523 13 C 3.080052 2.178725 2.175917 2.485438 3.471786 14 H 4.569780 4.008283 2.949729 2.074151 2.422033 15 H 4.008282 2.482017 2.483116 3.334421 4.225905 16 H 2.949729 2.483116 3.056452 2.694038 3.754463 11 12 13 14 15 11 H 0.000000 12 C 2.091166 0.000000 13 C 2.733542 1.506051 0.000000 14 H 3.040759 1.075988 2.207929 0.000000 15 H 3.713948 2.146514 1.084163 2.428705 0.000000 16 H 2.553662 2.142520 1.083712 3.041655 1.753509 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6363039 3.4713112 2.2623908 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7604736841 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.680112047 A.U. after 10 cycles Convg = 0.6630D-08 -V/T = 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010390892 -0.000734763 0.000714559 2 1 0.001356161 -0.000386575 0.000169959 3 1 0.000850488 0.000159568 0.000011569 4 6 0.002880923 -0.000534045 0.000161104 5 6 -0.000712935 0.001441253 0.000943864 6 1 0.000254024 -0.000268461 0.000053329 7 1 -0.000073534 0.000046726 0.000281161 8 1 -0.000166667 0.000275981 0.000073371 9 6 -0.010390944 -0.000734321 -0.000714557 10 1 -0.001356182 -0.000386522 -0.000169956 11 1 -0.000850483 0.000159608 -0.000011571 12 6 -0.002880937 -0.000533920 -0.000161113 13 6 0.000713015 0.001441214 -0.000943849 14 1 -0.000254034 -0.000268447 -0.000053333 15 1 0.000073536 0.000046727 -0.000281159 16 1 0.000166677 0.000275976 -0.000073379 ------------------------------------------------------------------- Cartesian Forces: Max 0.010390944 RMS 0.002274958 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 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 = 0.31432 NET REACTION COORDINATE UP TO THIS POINT = 5.02691 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.417382 1.187195 0.323547 2 1 0 1.854874 2.069098 -0.106258 3 1 0 0.949216 1.310342 1.280008 4 6 0 1.450604 0.022195 -0.288998 5 6 0 0.750861 -1.207437 0.228916 6 1 0 1.916684 -0.061771 -1.255225 7 1 0 1.229387 -2.106736 -0.142550 8 1 0 0.783445 -1.235217 1.311854 9 6 0 -1.417334 1.187251 -0.323549 10 1 0 -1.854790 2.069173 0.106254 11 1 0 -0.949163 1.310378 -1.280010 12 6 0 -1.450604 0.022254 0.288998 13 6 0 -0.750910 -1.207407 -0.228914 14 1 0 -1.916687 -0.061692 1.255225 15 1 0 -1.229472 -2.106686 0.142553 16 1 0 -0.783495 -1.235187 -1.311852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074190 0.000000 3 H 1.071990 1.821444 0.000000 4 C 1.316640 2.094431 2.091051 0.000000 5 C 2.487462 3.473740 2.735571 1.506609 0.000000 6 H 2.074064 2.421684 3.040739 1.076046 2.207797 7 H 3.332052 4.222575 3.711952 2.145398 1.084303 8 H 2.691970 3.751999 2.551149 2.142174 1.083784 9 C 2.907636 3.395911 2.861312 3.095742 3.277319 10 H 3.395911 3.715746 3.133045 3.907938 4.188154 11 H 2.861312 3.133045 3.187089 2.898345 3.392098 12 C 3.095743 3.907938 2.898346 2.958224 2.522339 13 C 3.277320 4.188155 3.392099 2.522340 1.570008 14 H 3.680185 4.540768 3.177498 3.705444 3.079262 15 H 4.229450 5.197333 4.209105 3.449809 2.176655 16 H 3.658733 4.396903 4.024891 2.760153 2.174623 6 7 8 9 10 6 H 0.000000 7 H 2.427407 0.000000 8 H 3.041562 1.753197 0.000000 9 C 3.680184 4.229450 3.658732 0.000000 10 H 4.540767 5.197333 4.396902 1.074190 0.000000 11 H 3.177497 4.209105 4.024890 1.071990 1.821444 12 C 3.705444 3.449809 2.760152 1.316640 2.094431 13 C 3.079262 2.176655 2.174623 2.487462 3.473740 14 H 4.582259 4.004218 2.944670 2.074064 2.421684 15 H 4.004218 2.475333 2.485671 3.332052 4.222575 16 H 2.944670 2.485671 3.056000 2.691970 3.751999 11 12 13 14 15 11 H 0.000000 12 C 2.091051 0.000000 13 C 2.735571 1.506609 0.000000 14 H 3.040739 1.076046 2.207797 0.000000 15 H 3.711952 2.145398 1.084303 2.427407 0.000000 16 H 2.551149 2.142174 1.083784 3.041562 1.753197 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6536877 3.4038560 2.2384550 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.2253770812 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.681625124 A.U. after 10 cycles Convg = 0.5398D-08 -V/T = 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009106660 -0.000768245 0.000403837 2 1 0.001104595 -0.000438344 0.000148758 3 1 0.000807477 0.000142606 0.000006025 4 6 0.002644479 -0.000396793 0.000253666 5 6 -0.000593447 0.001382720 0.001036841 6 1 0.000193918 -0.000244978 0.000044772 7 1 -0.000071383 0.000051654 0.000295771 8 1 -0.000171685 0.000271104 0.000068835 9 6 -0.009106709 -0.000767863 -0.000403834 10 1 -0.001104616 -0.000438302 -0.000148758 11 1 -0.000807473 0.000142642 -0.000006024 12 6 -0.002644489 -0.000396676 -0.000253673 13 6 0.000593517 0.001382701 -0.001036838 14 1 -0.000193928 -0.000244971 -0.000044773 15 1 0.000071385 0.000051651 -0.000295770 16 1 0.000171697 0.000271096 -0.000068836 ------------------------------------------------------------------- Cartesian Forces: Max 0.009106709 RMS 0.002006741 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 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 = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 5.34123 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.445181 1.184986 0.325050 2 1 0 1.897550 2.059507 -0.104178 3 1 0 0.977903 1.315177 1.281270 4 6 0 1.458630 0.020195 -0.288456 5 6 0 0.748889 -1.203030 0.232415 6 1 0 1.923631 -0.070812 -1.254635 7 1 0 1.227162 -2.105846 -0.131191 8 1 0 0.776737 -1.224684 1.315704 9 6 0 -1.445133 1.185043 -0.325051 10 1 0 -1.897467 2.059583 0.104175 11 1 0 -0.977849 1.315214 -1.281271 12 6 0 -1.458630 0.020253 0.288456 13 6 0 -0.748938 -1.203000 -0.232413 14 1 0 -1.923634 -0.070733 1.254635 15 1 0 -1.227247 -2.105796 0.131194 16 1 0 -0.776786 -1.224655 -1.315702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074086 0.000000 3 H 1.072220 1.821879 0.000000 4 C 1.316552 2.094135 2.090961 0.000000 5 C 2.489181 3.475177 2.737500 1.507089 0.000000 6 H 2.073969 2.421258 3.040753 1.076108 2.207544 7 H 3.329453 4.219041 3.709524 2.144378 1.084450 8 H 2.689744 3.749426 2.548048 2.141969 1.083864 9 C 2.962523 3.462224 2.910035 3.128906 3.290501 10 H 3.462224 3.800732 3.194909 3.946727 4.202890 11 H 2.910035 3.194909 3.223598 2.932438 3.407994 12 C 3.128907 3.946727 2.932439 2.973757 2.524421 13 C 3.290501 4.202891 3.407995 2.524421 1.568295 14 H 3.713472 4.581019 3.215645 3.718751 3.077240 15 H 4.243666 5.212438 4.229470 3.451070 2.174936 16 H 3.665457 4.405177 4.034098 2.757167 2.173665 6 7 8 9 10 6 H 0.000000 7 H 2.426635 0.000000 8 H 3.041945 1.752950 0.000000 9 C 3.713471 4.243665 3.665456 0.000000 10 H 4.581019 5.212437 4.405176 1.074086 0.000000 11 H 3.215644 4.229470 4.034097 1.072220 1.821879 12 C 3.718751 3.451069 2.757167 1.316552 2.094135 13 C 3.077240 2.174936 2.173665 2.489181 3.475177 14 H 4.593243 3.998714 2.937232 2.073969 2.421258 15 H 3.998714 2.468395 2.489051 3.329454 4.219041 16 H 2.937232 2.489051 3.055771 2.689744 3.749426 11 12 13 14 15 11 H 0.000000 12 C 2.090961 0.000000 13 C 2.737500 1.507089 0.000000 14 H 3.040753 1.076108 2.207544 0.000000 15 H 3.709524 2.144378 1.084450 2.426635 0.000000 16 H 2.548048 2.141969 1.083864 3.041945 1.752950 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6728288 3.3380622 2.2150788 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.7092157671 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.682956826 A.U. after 10 cycles Convg = 0.6117D-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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 4.99D-02 4.90D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 2.02D-03 1.21D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 2.95D-05 1.00D-03. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 1.70D-07 4.63D-05. 42 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 9.78D-10 3.81D-06. 1 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 4.98D-12 2.48D-07. Inverted reduced A of dimension 223 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007953605 -0.000771204 0.000236181 2 1 0.000942637 -0.000372522 0.000085019 3 1 0.000742863 0.000115235 0.000007242 4 6 0.002330939 -0.000378758 0.000291419 5 6 -0.000530582 0.001295508 0.001104517 6 1 0.000140638 -0.000215847 0.000034535 7 1 -0.000071325 0.000060378 0.000306251 8 1 -0.000172552 0.000266970 0.000057756 9 6 -0.007953649 -0.000770873 -0.000236180 10 1 -0.000942654 -0.000372486 -0.000085020 11 1 -0.000742860 0.000115268 -0.000007241 12 6 -0.002330950 -0.000378656 -0.000291422 13 6 0.000530645 0.001295491 -0.001104515 14 1 -0.000140647 -0.000215841 -0.000034535 15 1 0.000071327 0.000060375 -0.000306250 16 1 0.000172564 0.000266963 -0.000057757 ------------------------------------------------------------------- Cartesian Forces: Max 0.007953649 RMS 0.001763356 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 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 = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 5.65554 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.472803 1.182530 0.326181 2 1 0 1.938642 2.049540 -0.103504 3 1 0 1.008120 1.319806 1.282900 4 6 0 1.466577 0.018069 -0.287708 5 6 0 0.746860 -1.198293 0.236536 6 1 0 1.929115 -0.079966 -1.254433 7 1 0 1.224908 -2.104837 -0.118255 8 1 0 0.769086 -1.213057 1.320101 9 6 0 -1.472755 1.182589 -0.326182 10 1 0 -1.938559 2.049618 0.103501 11 1 0 -1.008066 1.319845 -1.282901 12 6 0 -1.466576 0.018128 0.287708 13 6 0 -0.746908 -1.198263 -0.236534 14 1 0 -1.929119 -0.079887 1.254433 15 1 0 -1.224992 -2.104788 0.118258 16 1 0 -0.769135 -1.213028 -1.320099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073937 0.000000 3 H 1.072421 1.822223 0.000000 4 C 1.316385 2.093717 2.090816 0.000000 5 C 2.490652 3.476261 2.739335 1.507435 0.000000 6 H 2.073755 2.420645 3.040666 1.076155 2.207118 7 H 3.326523 4.215267 3.706536 2.143326 1.084541 8 H 2.687365 3.746872 2.544389 2.141778 1.083893 9 C 3.016934 3.526871 2.960188 3.161844 3.303323 10 H 3.526871 3.882723 3.256766 3.984368 4.216408 11 H 2.960188 3.256765 3.263179 2.967977 3.424832 12 C 3.161845 3.984368 2.967978 2.989062 2.526182 13 C 3.303323 4.216408 3.424832 2.526182 1.566888 14 H 3.745453 4.619310 3.253816 3.730756 3.073729 15 H 4.257674 5.226490 4.251002 3.451937 2.173459 16 H 3.670861 4.410953 4.043449 2.753150 2.172917 6 7 8 9 10 6 H 0.000000 7 H 2.426295 0.000000 8 H 3.042661 1.752687 0.000000 9 C 3.745453 4.257674 3.670861 0.000000 10 H 4.619309 5.226489 4.410952 1.073937 0.000000 11 H 3.253816 4.251002 4.043449 1.072421 1.822223 12 C 3.730756 3.451937 2.753150 1.316385 2.093717 13 C 3.073729 2.173459 2.172917 2.490652 3.476261 14 H 4.602215 3.991563 2.927233 2.073755 2.420645 15 H 3.991563 2.461290 2.493182 3.326524 4.215267 16 H 2.927233 2.493182 3.055614 2.687365 3.746872 11 12 13 14 15 11 H 0.000000 12 C 2.090816 0.000000 13 C 2.739335 1.507435 0.000000 14 H 3.040666 1.076155 2.207118 0.000000 15 H 3.706536 2.143326 1.084541 2.426295 0.000000 16 H 2.544389 2.141778 1.083893 3.042661 1.752687 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6937211 3.2744029 2.1924559 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.2196527469 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.684128393 A.U. after 10 cycles Convg = 0.5628D-08 -V/T = 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006946594 -0.000691777 0.000174561 2 1 0.000822393 -0.000278526 0.000026348 3 1 0.000669995 0.000094251 0.000016017 4 6 0.002001317 -0.000452913 0.000257005 5 6 -0.000507551 0.001212925 0.001127774 6 1 0.000092861 -0.000195513 0.000021819 7 1 -0.000061376 0.000050616 0.000300687 8 1 -0.000173246 0.000260731 0.000068135 9 6 -0.006946632 -0.000691487 -0.000174562 10 1 -0.000822406 -0.000278493 -0.000026347 11 1 -0.000669992 0.000094279 -0.000016019 12 6 -0.002001330 -0.000452830 -0.000257004 13 6 0.000507607 0.001212906 -0.001127772 14 1 -0.000092868 -0.000195510 -0.000021821 15 1 0.000061378 0.000050613 -0.000300686 16 1 0.000173258 0.000260727 -0.000068136 ------------------------------------------------------------------- Cartesian Forces: Max 0.006946632 RMS 0.001547858 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 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 = 0.31432 NET REACTION COORDINATE UP TO THIS POINT = 5.96986 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.500247 1.180007 0.326988 2 1 0 1.978545 2.039609 -0.103982 3 1 0 1.039232 1.324372 1.284708 4 6 0 1.474293 0.015741 -0.286873 5 6 0 0.744664 -1.193346 0.241299 6 1 0 1.933265 -0.089451 -1.254630 7 1 0 1.222681 -2.103881 -0.103641 8 1 0 0.760374 -1.200315 1.325146 9 6 0 -1.500200 1.180067 -0.326990 10 1 0 -1.978463 2.039688 0.103979 11 1 0 -1.039179 1.324412 -1.284709 12 6 0 -1.474293 0.015800 0.286873 13 6 0 -0.744712 -1.193316 -0.241298 14 1 0 -1.933269 -0.089372 1.254630 15 1 0 -1.222766 -2.103832 0.103644 16 1 0 -0.760422 -1.200287 -1.325144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073973 0.000000 3 H 1.072661 1.822726 0.000000 4 C 1.316441 2.093743 2.090852 0.000000 5 C 2.492198 3.477596 2.741236 1.507719 0.000000 6 H 2.073776 2.420525 3.040794 1.076231 2.206618 7 H 3.323613 4.211869 3.703253 2.142354 1.084693 8 H 2.685082 3.744790 2.540363 2.141747 1.083983 9 C 3.070891 3.590294 3.011164 3.194507 3.315939 10 H 3.590294 3.962469 3.318476 4.021275 4.229277 11 H 3.011164 3.318475 3.304799 3.004303 3.442368 12 C 3.194507 4.021275 3.004304 3.003888 2.527425 13 C 3.315939 4.229277 3.442369 2.527425 1.565611 14 H 3.776358 4.656251 3.291708 3.741492 3.068700 15 H 4.271801 5.240191 4.273655 3.452422 2.172260 16 H 3.675047 4.414760 4.052652 2.747851 2.172344 6 7 8 9 10 6 H 0.000000 7 H 2.426445 0.000000 8 H 3.043836 1.752596 0.000000 9 C 3.776357 4.271800 3.675046 0.000000 10 H 4.656251 5.240190 4.414759 1.073973 0.000000 11 H 3.291707 4.273655 4.052651 1.072661 1.822726 12 C 3.741492 3.452422 2.747851 1.316441 2.093743 13 C 3.068700 2.172260 2.172344 2.492198 3.477596 14 H 4.609390 3.982860 2.914598 2.073776 2.420525 15 H 3.982859 2.454216 2.498250 3.323613 4.211869 16 H 2.914598 2.498250 3.055628 2.685082 3.744790 11 12 13 14 15 11 H 0.000000 12 C 2.090852 0.000000 13 C 2.741236 1.507719 0.000000 14 H 3.040794 1.076231 2.206618 0.000000 15 H 3.703254 2.142354 1.084693 2.426445 0.000000 16 H 2.540363 2.141747 1.083983 3.043836 1.752596 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7152669 3.2130152 2.1704757 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.7425361586 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.685158267 A.U. after 9 cycles Convg = 0.9450D-08 -V/T = 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006063773 -0.000748224 0.000008294 2 1 0.000665911 -0.000308190 0.000019739 3 1 0.000633220 0.000073601 -0.000004086 4 6 0.001733300 -0.000279375 0.000335990 5 6 -0.000447886 0.001104625 0.001143704 6 1 0.000046304 -0.000166724 0.000028186 7 1 -0.000070570 0.000075169 0.000306445 8 1 -0.000167761 0.000248941 0.000032970 9 6 -0.006063811 -0.000747975 -0.000008293 10 1 -0.000665924 -0.000308164 -0.000019739 11 1 -0.000633218 0.000073627 0.000004086 12 6 -0.001733308 -0.000279301 -0.000335991 13 6 0.000447936 0.001104609 -0.001143704 14 1 -0.000046310 -0.000166722 -0.000028186 15 1 0.000070573 0.000075167 -0.000306445 16 1 0.000167772 0.000248935 -0.000032970 ------------------------------------------------------------------- Cartesian Forces: Max 0.006063811 RMS 0.001360532 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 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 = 0.31432 NET REACTION COORDINATE UP TO THIS POINT = 6.28417 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.527475 1.177229 0.327516 2 1 0 2.016940 2.029326 -0.105634 3 1 0 1.071748 1.328650 1.286916 4 6 0 1.481773 0.013362 -0.285858 5 6 0 0.742372 -1.188137 0.246635 6 1 0 1.935807 -0.098891 -1.255240 7 1 0 1.220437 -2.102810 -0.087545 8 1 0 0.750781 -1.186578 1.330661 9 6 0 -1.527427 1.177290 -0.327518 10 1 0 -2.016858 2.029407 0.105631 11 1 0 -1.071695 1.328691 -1.286918 12 6 0 -1.481772 0.013422 0.285858 13 6 0 -0.742420 -1.188108 -0.246634 14 1 0 -1.935811 -0.098812 1.255240 15 1 0 -1.220522 -2.102761 0.087548 16 1 0 -0.750829 -1.186550 -1.330659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073901 0.000000 3 H 1.072876 1.823055 0.000000 4 C 1.316398 2.093560 2.090866 0.000000 5 C 2.493569 3.478604 2.743153 1.507933 0.000000 6 H 2.073725 2.420224 3.040893 1.076313 2.205986 7 H 3.320423 4.208240 3.699482 2.141450 1.084827 8 H 2.682749 3.742745 2.536002 2.141808 1.084060 9 C 3.124340 3.652087 3.063498 3.226724 3.328196 10 H 3.652087 4.039327 3.380235 4.056861 4.240970 11 H 3.063498 3.380234 3.349473 3.041777 3.460787 12 C 3.226725 4.056861 3.041777 3.018188 2.528260 13 C 3.328196 4.240970 3.460787 2.528260 1.564584 14 H 3.805693 4.690969 3.329274 3.750659 3.062120 15 H 4.285721 5.252868 4.297390 3.452507 2.171359 16 H 3.677998 4.416230 4.061985 2.741515 2.171983 6 7 8 9 10 6 H 0.000000 7 H 2.427129 0.000000 8 H 3.045363 1.752531 0.000000 9 C 3.805693 4.285721 3.677997 0.000000 10 H 4.690968 5.252867 4.416230 1.073901 0.000000 11 H 3.329273 4.297390 4.061984 1.072876 1.823055 12 C 3.750659 3.452507 2.741515 1.316398 2.093560 13 C 3.062120 2.171359 2.171983 2.493569 3.478604 14 H 4.614318 3.972529 2.899431 2.073725 2.420224 15 H 3.972529 2.447231 2.504148 3.320423 4.208241 16 H 2.899431 2.504148 3.055725 2.682749 3.742745 11 12 13 14 15 11 H 0.000000 12 C 2.090866 0.000000 13 C 2.743153 1.507933 0.000000 14 H 3.040893 1.076313 2.205986 0.000000 15 H 3.699482 2.141450 1.084827 2.427129 0.000000 16 H 2.536002 2.141808 1.084060 3.045363 1.752531 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7383278 3.1538681 2.1493149 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.2916850519 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.686063463 A.U. after 9 cycles Convg = 0.7756D-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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 4.96D-02 4.94D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 1.96D-03 1.13D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 2.65D-05 9.22D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 1.68D-07 6.26D-05. 42 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 1.00D-09 3.94D-06. 1 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 5.12D-12 2.54D-07. Inverted reduced A of dimension 223 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005270695 -0.000743180 -0.000046099 2 1 0.000569564 -0.000264773 -0.000007333 3 1 0.000576238 0.000049706 -0.000020099 4 6 0.001454355 -0.000224842 0.000345652 5 6 -0.000415974 0.000997112 0.001119144 6 1 0.000010103 -0.000137849 0.000033233 7 1 -0.000075264 0.000088491 0.000300050 8 1 -0.000158828 0.000235187 0.000006792 9 6 -0.005270730 -0.000742966 0.000046100 10 1 -0.000569575 -0.000264751 0.000007333 11 1 -0.000576237 0.000049729 0.000020099 12 6 -0.001454362 -0.000224781 -0.000345652 13 6 0.000416017 0.000997096 -0.001119145 14 1 -0.000010108 -0.000137848 -0.000033232 15 1 0.000075267 0.000088488 -0.000300050 16 1 0.000158838 0.000235181 -0.000006792 ------------------------------------------------------------------- Cartesian Forces: Max 0.005270730 RMS 0.001189773 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 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 = 0.31432 NET REACTION COORDINATE UP TO THIS POINT = 6.59849 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.554512 1.174159 0.327825 2 1 0 2.054125 2.018684 -0.108301 3 1 0 1.105407 1.332507 1.289385 4 6 0 1.488877 0.010972 -0.284664 5 6 0 0.739945 -1.182673 0.252412 6 1 0 1.936760 -0.108120 -1.256134 7 1 0 1.218095 -2.101476 -0.070263 8 1 0 0.740470 -1.171959 1.336406 9 6 0 -1.554465 1.174221 -0.327827 10 1 0 -2.054044 2.018767 0.108298 11 1 0 -1.105353 1.332549 -1.289387 12 6 0 -1.488877 0.011032 0.284664 13 6 0 -0.739992 -1.182644 -0.252411 14 1 0 -1.936765 -0.108040 1.256134 15 1 0 -1.218180 -2.101427 0.070266 16 1 0 -0.740517 -1.171931 -1.336404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073798 0.000000 3 H 1.073018 1.823303 0.000000 4 C 1.316228 2.093207 2.090726 0.000000 5 C 2.494768 3.479349 2.744996 1.508025 0.000000 6 H 2.073471 2.419626 3.040760 1.076352 2.205163 7 H 3.316841 4.204297 3.695075 2.140497 1.084872 8 H 2.680330 3.740731 2.531351 2.141800 1.084046 9 C 3.177360 3.712577 3.116945 3.258365 3.340051 10 H 3.712577 4.113875 3.442099 4.091204 4.251630 11 H 3.116944 3.442099 3.396692 3.079945 3.479743 12 C 3.258365 4.091204 3.079946 3.031692 2.528561 13 C 3.340051 4.251630 3.479743 2.528561 1.563668 14 H 3.833381 4.723541 3.366168 3.758091 3.054024 15 H 4.299258 5.264521 4.321713 3.452009 2.170607 16 H 3.679804 4.415687 4.071168 2.734157 2.171686 6 7 8 9 10 6 H 0.000000 7 H 2.428217 0.000000 8 H 3.046986 1.752383 0.000000 9 C 3.833380 4.299258 3.679804 0.000000 10 H 4.723541 5.264521 4.415686 1.073798 0.000000 11 H 3.366167 4.321713 4.071168 1.073018 1.823303 12 C 3.758091 3.452009 2.734157 1.316228 2.093207 13 C 3.054024 2.170607 2.171686 2.494768 3.479349 14 H 4.616891 3.960588 2.882005 2.073471 2.419626 15 H 3.960588 2.440325 2.510643 3.316841 4.204297 16 H 2.882005 2.510643 3.055689 2.680330 3.740731 11 12 13 14 15 11 H 0.000000 12 C 2.090726 0.000000 13 C 2.744996 1.508025 0.000000 14 H 3.040760 1.076352 2.205163 0.000000 15 H 3.695075 2.140497 1.084872 2.428216 0.000000 16 H 2.531351 2.141800 1.084046 3.046986 1.752383 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7631854 3.0970573 2.1290441 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.8737913952 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.686857887 A.U. after 9 cycles Convg = 0.7630D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004594080 -0.000623128 -0.000017420 2 1 0.000499520 -0.000202102 -0.000027707 3 1 0.000515439 0.000044461 0.000005690 4 6 0.001207661 -0.000292976 0.000276646 5 6 -0.000398871 0.000916856 0.001035756 6 1 -0.000008199 -0.000124591 0.000017833 7 1 -0.000056707 0.000064376 0.000268908 8 1 -0.000149528 0.000216976 0.000031691 9 6 -0.004594107 -0.000622941 0.000017421 10 1 -0.000499526 -0.000202088 0.000027704 11 1 -0.000515441 0.000044486 -0.000005688 12 6 -0.001207675 -0.000292925 -0.000276645 13 6 0.000398912 0.000916841 -0.001035753 14 1 0.000008193 -0.000124589 -0.000017830 15 1 0.000056711 0.000064374 -0.000268908 16 1 0.000149537 0.000216970 -0.000031697 ------------------------------------------------------------------- Cartesian Forces: Max 0.004594107 RMS 0.001039077 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 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 = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 6.91283 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.581417 1.171013 0.328083 2 1 0 2.090448 2.008085 -0.111570 3 1 0 1.140008 1.336157 1.292312 4 6 0 1.495619 0.008526 -0.283417 5 6 0 0.737398 -1.177118 0.258531 6 1 0 1.936386 -0.117287 -1.257405 7 1 0 1.215793 -2.100109 -0.052127 8 1 0 0.729586 -1.156774 1.342462 9 6 0 -1.581370 1.171077 -0.328084 10 1 0 -2.090367 2.008169 0.111567 11 1 0 -1.139954 1.336201 -1.292314 12 6 0 -1.495618 0.008587 0.283417 13 6 0 -0.737445 -1.177089 -0.258529 14 1 0 -1.936391 -0.117207 1.257405 15 1 0 -1.215878 -2.100060 0.052130 16 1 0 -0.729632 -1.156747 -1.342460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073823 0.000000 3 H 1.073244 1.823652 0.000000 4 C 1.316309 2.093225 2.090929 0.000000 5 C 2.496183 3.480408 2.747244 1.508098 0.000000 6 H 2.073521 2.419479 3.041015 1.076455 2.204286 7 H 3.313379 4.200692 3.690688 2.139659 1.085026 8 H 2.678279 3.739317 2.526988 2.142012 1.084150 9 C 3.230136 3.772229 3.171567 3.289586 3.351839 10 H 3.772229 4.186765 3.504437 4.124788 4.261914 11 H 3.171566 3.504437 3.446522 3.118787 3.499477 12 C 3.289586 4.124789 3.118788 3.044470 2.528414 13 C 3.351839 4.261914 3.499478 2.528414 1.562854 14 H 3.859809 4.754618 3.402604 3.764124 3.044719 15 H 4.312880 5.275931 4.346934 3.451223 2.170186 16 H 3.681050 4.414080 4.080704 2.726018 2.171581 6 7 8 9 10 6 H 0.000000 7 H 2.429719 0.000000 8 H 3.048969 1.752471 0.000000 9 C 3.859809 4.312879 3.681050 0.000000 10 H 4.754618 5.275931 4.414080 1.073823 0.000000 11 H 3.402604 4.346934 4.080704 1.073244 1.823652 12 C 3.764124 3.451223 2.726018 1.316309 2.093225 13 C 3.044718 2.170186 2.171581 2.496183 3.480408 14 H 4.617648 3.947536 2.862755 2.073521 2.419479 15 H 3.947536 2.433905 2.517851 3.313379 4.200692 16 H 2.862755 2.517851 3.055834 2.678279 3.739317 11 12 13 14 15 11 H 0.000000 12 C 2.090929 0.000000 13 C 2.747244 1.508098 0.000000 14 H 3.041015 1.076455 2.204286 0.000000 15 H 3.690689 2.139659 1.085026 2.429719 0.000000 16 H 2.526988 2.142012 1.084150 3.048969 1.752471 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7882833 3.0421637 2.1092733 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.4605892680 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.687552306 A.U. after 9 cycles Convg = 0.5394D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003980625 -0.000710716 -0.000093211 2 1 0.000400606 -0.000224671 -0.000018993 3 1 0.000479375 0.000014223 -0.000040126 4 6 0.001038029 -0.000086814 0.000341031 5 6 -0.000339811 0.000800298 0.000970174 6 1 -0.000035888 -0.000089603 0.000043696 7 1 -0.000076924 0.000101169 0.000259404 8 1 -0.000131185 0.000196007 -0.000029032 9 6 -0.003980656 -0.000710555 0.000093211 10 1 -0.000400615 -0.000224656 0.000018993 11 1 -0.000479376 0.000014242 0.000040126 12 6 -0.001038031 -0.000086771 -0.000341031 13 6 0.000339844 0.000800284 -0.000970175 14 1 0.000035885 -0.000089604 -0.000043696 15 1 0.000076928 0.000101166 -0.000259404 16 1 0.000131193 0.000196002 0.000029031 ------------------------------------------------------------------- Cartesian Forces: Max 0.003980656 RMS 0.000909482 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 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 = 0.31434 NET REACTION COORDINATE UP TO THIS POINT = 7.22717 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.608201 1.167533 0.328317 2 1 0 2.125949 1.997130 -0.115210 3 1 0 1.175369 1.339148 1.295482 4 6 0 1.502146 0.006180 -0.282057 5 6 0 0.734796 -1.171346 0.264804 6 1 0 1.934967 -0.125994 -1.258854 7 1 0 1.213319 -2.098450 -0.033522 8 1 0 0.718468 -1.141121 1.348458 9 6 0 -1.608154 1.167597 -0.328319 10 1 0 -2.125868 1.997216 0.115207 11 1 0 -1.175314 1.339194 -1.295484 12 6 0 -1.502146 0.006241 0.282057 13 6 0 -0.734843 -1.171317 -0.264802 14 1 0 -1.934973 -0.125915 1.258854 15 1 0 -1.213403 -2.098401 0.033525 16 1 0 -0.718514 -1.141094 -1.348456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073783 0.000000 3 H 1.073408 1.823896 0.000000 4 C 1.316261 2.093048 2.090984 0.000000 5 C 2.497444 3.481230 2.749361 1.508128 0.000000 6 H 2.073427 2.419102 3.041096 1.076540 2.203340 7 H 3.309608 4.196825 3.685753 2.138845 1.085129 8 H 2.676228 3.737907 2.522558 2.142202 1.084199 9 C 3.282699 3.831066 3.227097 3.320391 3.363311 10 H 3.831066 4.258056 3.567109 4.157467 4.271482 11 H 3.227097 3.567109 3.498402 3.157967 3.519350 12 C 3.320391 4.157467 3.157967 3.056795 2.528026 13 C 3.363312 4.271483 3.519351 2.528026 1.562152 14 H 3.884969 4.783979 3.438310 3.769037 3.034588 15 H 4.326046 5.286470 4.372129 3.450081 2.169885 16 H 3.681702 4.411385 4.090086 2.717494 2.171550 6 7 8 9 10 6 H 0.000000 7 H 2.431624 0.000000 8 H 3.050972 1.752491 0.000000 9 C 3.884969 4.326046 3.681702 0.000000 10 H 4.783979 5.286470 4.411384 1.073783 0.000000 11 H 3.438309 4.372128 4.090086 1.073408 1.823896 12 C 3.769037 3.450081 2.717494 1.316261 2.093048 13 C 3.034588 2.169885 2.171550 2.497444 3.481230 14 H 4.616849 3.933557 2.842432 2.073427 2.419102 15 H 3.933557 2.427648 2.525383 3.309608 4.196825 16 H 2.842432 2.525383 3.055857 2.676228 3.737907 11 12 13 14 15 11 H 0.000000 12 C 2.090984 0.000000 13 C 2.749361 1.508128 0.000000 14 H 3.041096 1.076540 2.203340 0.000000 15 H 3.685753 2.138845 1.085129 2.431624 0.000000 16 H 2.522558 2.142202 1.084199 3.050972 1.752491 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8152449 2.9889438 2.0901097 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.0712501387 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687356. DSYEVD returned Info= 149 IAlg= 4 N= 74 NDim= 74 NE2= 22973849 trying DSYEV. SCF Done: E(RHF) = -231.688156821 A.U. after 9 cycles Convg = 0.5178D-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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 4.92D-02 4.97D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 1.90D-03 1.08D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 2.27D-05 8.14D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 1.57D-07 5.77D-05. 40 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 9.68D-10 4.34D-06. 1 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 5.02D-12 2.58D-07. Inverted reduced A of dimension 221 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003425363 -0.000697347 -0.000086287 2 1 0.000337568 -0.000200669 -0.000019656 3 1 0.000427913 -0.000003765 -0.000052166 4 6 0.000864827 -0.000017016 0.000325137 5 6 -0.000294496 0.000703350 0.000859558 6 1 -0.000047003 -0.000065178 0.000052970 7 1 -0.000077706 0.000107492 0.000233020 8 1 -0.000111988 0.000173042 -0.000047993 9 6 -0.003425393 -0.000697209 0.000086288 10 1 -0.000337576 -0.000200656 0.000019656 11 1 -0.000427914 -0.000003747 0.000052165 12 6 -0.000864827 -0.000016980 -0.000325136 13 6 0.000294525 0.000703338 -0.000859559 14 1 0.000047000 -0.000065180 -0.000052970 15 1 0.000077710 0.000107489 -0.000233020 16 1 0.000111995 0.000173038 0.000047992 ------------------------------------------------------------------- Cartesian Forces: Max 0.003425393 RMS 0.000787069 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 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 = 0.31434 NET REACTION COORDINATE UP TO THIS POINT = 7.54151 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.634951 1.163656 0.328675 2 1 0 2.160800 1.985799 -0.118973 3 1 0 1.211642 1.341271 1.299050 4 6 0 1.508364 0.004021 -0.280623 5 6 0 0.732178 -1.165375 0.271029 6 1 0 1.932435 -0.133960 -1.260477 7 1 0 1.210665 -2.096381 -0.014978 8 1 0 0.707451 -1.125259 1.354155 9 6 0 -1.634905 1.163721 -0.328677 10 1 0 -2.160720 1.985886 0.118970 11 1 0 -1.211588 1.341318 -1.299052 12 6 0 -1.508364 0.004082 0.280623 13 6 0 -0.732225 -1.165346 -0.271027 14 1 0 -1.932440 -0.133880 1.260477 15 1 0 -1.210750 -2.096332 0.014981 16 1 0 -0.707496 -1.125232 -1.354154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073697 0.000000 3 H 1.073483 1.824036 0.000000 4 C 1.316063 2.092665 2.090849 0.000000 5 C 2.498541 3.481804 2.751361 1.508069 0.000000 6 H 2.073091 2.418380 3.040892 1.076563 2.202259 7 H 3.305443 4.192584 3.680234 2.137962 1.085137 8 H 2.674135 3.736444 2.518137 2.142250 1.084151 9 C 3.335277 3.889365 3.283877 3.350724 3.374525 10 H 3.889365 4.328066 3.630557 4.189230 4.280471 11 H 3.283877 3.630557 3.552771 3.197452 3.539334 12 C 3.350724 4.189230 3.197452 3.068493 2.527400 13 C 3.374525 4.280471 3.539335 2.527400 1.561506 14 H 3.908726 4.811501 3.473156 3.772684 3.023769 15 H 4.338657 5.296139 4.397036 3.448543 2.169610 16 H 3.682117 4.408096 4.099539 2.708823 2.171518 6 7 8 9 10 6 H 0.000000 7 H 2.433786 0.000000 8 H 3.052795 1.752378 0.000000 9 C 3.908726 4.338656 3.682117 0.000000 10 H 4.811501 5.296139 4.408096 1.073697 0.000000 11 H 3.473155 4.397036 4.099539 1.073483 1.824036 12 C 3.772684 3.448543 2.708822 1.316063 2.092665 13 C 3.023769 2.169610 2.171518 2.498541 3.481804 14 H 4.614376 3.918840 2.821459 2.073091 2.418380 15 H 3.918840 2.421600 2.532956 3.305443 4.192584 16 H 2.821459 2.532956 3.055653 2.674135 3.736444 11 12 13 14 15 11 H 0.000000 12 C 2.090849 0.000000 13 C 2.751361 1.508069 0.000000 14 H 3.040892 1.076563 2.202259 0.000000 15 H 3.680234 2.137962 1.085137 2.433786 0.000000 16 H 2.518137 2.142250 1.084151 3.052795 1.752378 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8443017 2.9372672 2.0715258 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.7079858829 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.688679549 A.U. after 9 cycles Convg = 0.6134D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002965723 -0.000553392 -0.000003395 2 1 0.000300766 -0.000147632 -0.000022927 3 1 0.000367836 0.000000125 -0.000011370 4 6 0.000715745 -0.000096632 0.000231485 5 6 -0.000263533 0.000637278 0.000704863 6 1 -0.000041840 -0.000057905 0.000027150 7 1 -0.000052208 0.000069355 0.000185176 8 1 -0.000096547 0.000148725 -0.000008650 9 6 -0.002965747 -0.000553270 0.000003397 10 1 -0.000300770 -0.000147622 0.000022926 11 1 -0.000367836 0.000000144 0.000011365 12 6 -0.000715752 -0.000096606 -0.000231482 13 6 0.000263563 0.000637263 -0.000704856 14 1 0.000041838 -0.000057903 -0.000027148 15 1 0.000052210 0.000069350 -0.000185179 16 1 0.000096553 0.000148722 0.000008644 ------------------------------------------------------------------- Cartesian Forces: Max 0.002965747 RMS 0.000676288 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 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 = 0.31435 NET REACTION COORDINATE UP TO THIS POINT = 7.85586 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.661795 1.159631 0.329405 2 1 0 2.195393 1.974545 -0.122329 3 1 0 1.248679 1.342758 1.303359 4 6 0 1.514406 0.002013 -0.279259 5 6 0 0.729634 -1.159399 0.277032 6 1 0 1.929143 -0.141288 -1.262462 7 1 0 1.208013 -2.094190 0.002934 8 1 0 0.696827 -1.109678 1.359629 9 6 0 -1.661749 1.159698 -0.329406 10 1 0 -2.195314 1.974633 0.122326 11 1 0 -1.248625 1.342806 -1.303361 12 6 0 -1.514406 0.002074 0.279259 13 6 0 -0.729680 -1.159370 -0.277030 14 1 0 -1.929149 -0.141209 1.262462 15 1 0 -1.208097 -2.094141 -0.002931 16 1 0 -0.696871 -1.109653 -1.359628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073720 0.000000 3 H 1.073679 1.824283 0.000000 4 C 1.316159 2.092666 2.091145 0.000000 5 C 2.499914 3.482749 2.753823 1.508047 0.000000 6 H 2.073139 2.418169 3.041194 1.076676 2.201231 7 H 3.301492 4.188700 3.674965 2.137188 1.085270 8 H 2.672507 3.735550 2.514389 2.142487 1.084235 9 C 3.388212 3.947708 3.342159 3.380933 3.385954 10 H 3.947708 4.397518 3.695294 4.220726 4.289686 11 H 3.342158 3.695293 3.609919 3.237415 3.559800 12 C 3.380934 4.220726 3.237415 3.079878 2.526804 13 C 3.385954 4.289686 3.559800 2.526804 1.560955 14 H 3.931624 4.837966 3.507481 3.775645 3.012791 15 H 4.351295 5.305866 4.422038 3.447063 2.169545 16 H 3.683176 4.405494 4.109864 2.700508 2.171646 6 7 8 9 10 6 H 0.000000 7 H 2.436202 0.000000 8 H 3.054791 1.752483 0.000000 9 C 3.931624 4.351295 3.683176 0.000000 10 H 4.837965 5.305865 4.405494 1.073720 0.000000 11 H 3.507481 4.422038 4.109864 1.073679 1.824283 12 C 3.775645 3.447063 2.700508 1.316159 2.092666 13 C 3.012791 2.169545 2.171646 2.499914 3.482749 14 H 4.611038 3.904143 2.800558 2.073139 2.418169 15 H 3.904143 2.416118 2.540565 3.301492 4.188700 16 H 2.800558 2.540565 3.055610 2.672507 3.735550 11 12 13 14 15 11 H 0.000000 12 C 2.091145 0.000000 13 C 2.753823 1.508047 0.000000 14 H 3.041194 1.076676 2.201231 0.000000 15 H 3.674965 2.137188 1.085270 2.436202 0.000000 16 H 2.514389 2.142487 1.084235 3.054791 1.752483 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8736198 2.8864729 2.0529601 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.3343860961 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.689126734 A.U. after 9 cycles Convg = 0.6450D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002504287 -0.000669877 -0.000040269 2 1 0.000233742 -0.000167139 -0.000006894 3 1 0.000340367 -0.000034672 -0.000065029 4 6 0.000628506 0.000132186 0.000283512 5 6 -0.000198587 0.000536005 0.000600707 6 1 -0.000054509 -0.000020545 0.000062561 7 1 -0.000069147 0.000100991 0.000164054 8 1 -0.000071180 0.000122983 -0.000061089 9 6 -0.002504314 -0.000669776 0.000040269 10 1 -0.000233748 -0.000167130 0.000006894 11 1 -0.000340369 -0.000034658 0.000065030 12 6 -0.000628500 0.000132212 -0.000283511 13 6 0.000198609 0.000535997 -0.000600709 14 1 0.000054508 -0.000020547 -0.000062561 15 1 0.000069151 0.000100989 -0.000164055 16 1 0.000071185 0.000122980 0.000061090 ------------------------------------------------------------------- Cartesian Forces: Max 0.002504314 RMS 0.000583784 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 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 = 0.31434 NET REACTION COORDINATE UP TO THIS POINT = 8.17019 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.688713 1.155115 0.330599 2 1 0 2.229716 1.962966 -0.124923 3 1 0 1.286436 1.342859 1.308333 4 6 0 1.520317 0.000359 -0.277949 5 6 0 0.727216 -1.153254 0.282628 6 1 0 1.925173 -0.147405 -1.264683 7 1 0 1.205182 -2.091573 0.019849 8 1 0 0.686954 -1.094398 1.364524 9 6 0 -1.688666 1.155182 -0.330601 10 1 0 -2.229637 1.963056 0.124920 11 1 0 -1.286381 1.342909 -1.308335 12 6 0 -1.520317 0.000420 0.277949 13 6 0 -0.727263 -1.153225 -0.282627 14 1 0 -1.925179 -0.147326 1.264684 15 1 0 -1.205266 -2.091525 -0.019846 16 1 0 -0.686998 -1.094373 -1.364523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073689 0.000000 3 H 1.073797 1.824427 0.000000 4 C 1.316111 2.092484 2.091243 0.000000 5 C 2.501069 3.483451 2.755972 1.508005 0.000000 6 H 2.073017 2.417740 3.041264 1.076749 2.200229 7 H 3.297173 4.184485 3.669076 2.136392 1.085333 8 H 2.670736 3.734440 2.510530 2.142593 1.084243 9 C 3.441493 4.006062 3.401846 3.410859 3.397266 10 H 4.006062 4.466346 3.761366 4.251663 4.298749 11 H 3.401846 3.761366 3.669651 3.277452 3.580024 12 C 3.410860 4.251663 3.277452 3.091032 2.526340 13 C 3.397266 4.298749 3.580024 2.526340 1.560456 14 H 3.953363 4.862868 3.540766 3.777958 3.001920 15 H 4.363324 5.314982 4.446080 3.445490 2.169408 16 H 3.684784 4.403538 4.120522 2.692828 2.171768 6 7 8 9 10 6 H 0.000000 7 H 2.438893 0.000000 8 H 3.056585 1.752447 0.000000 9 C 3.953363 4.363324 3.684784 0.000000 10 H 4.862868 5.314982 4.403538 1.073689 0.000000 11 H 3.540766 4.446080 4.120521 1.073797 1.824427 12 C 3.777958 3.445490 2.692828 1.316111 2.092484 13 C 3.001920 2.169408 2.171768 2.501069 3.483451 14 H 4.606832 3.889585 2.780315 2.073017 2.417740 15 H 3.889585 2.410775 2.547791 3.297173 4.184485 16 H 2.780315 2.547791 3.055395 2.670736 3.734440 11 12 13 14 15 11 H 0.000000 12 C 2.091243 0.000000 13 C 2.755972 1.508005 0.000000 14 H 3.041264 1.076749 2.200229 0.000000 15 H 3.669076 2.136392 1.085333 2.438893 0.000000 16 H 2.510530 2.142593 1.084243 3.056585 1.752447 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9052663 2.8365682 2.0346950 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.9775206469 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.689506067 A.U. after 9 cycles Convg = 0.7790D-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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 4.88D-02 4.98D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 1.83D-03 1.03D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 1.85D-05 7.44D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 1.39D-07 5.89D-05. 41 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 8.77D-10 4.48D-06. 1 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 4.51D-12 2.35D-07. Inverted reduced A of dimension 222 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002098698 -0.000660740 -0.000011045 2 1 0.000190163 -0.000146710 -0.000002186 3 1 0.000297097 -0.000048930 -0.000069844 4 6 0.000517696 0.000208246 0.000260985 5 6 -0.000150015 0.000458983 0.000466749 6 1 -0.000054937 0.000002223 0.000066320 7 1 -0.000058086 0.000087918 0.000128505 8 1 -0.000053180 0.000098953 -0.000054123 9 6 -0.002098725 -0.000660656 0.000011045 10 1 -0.000190168 -0.000146703 0.000002186 11 1 -0.000297100 -0.000048918 0.000069844 12 6 -0.000517688 0.000208268 -0.000260985 13 6 0.000150033 0.000458979 -0.000466750 14 1 0.000054937 0.000002221 -0.000066319 15 1 0.000058090 0.000087915 -0.000128505 16 1 0.000053184 0.000098951 0.000054122 ------------------------------------------------------------------- Cartesian Forces: Max 0.002098725 RMS 0.000494788 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 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 = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 8.48451 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.715775 1.150022 0.332494 2 1 0 2.263517 1.951195 -0.126578 3 1 0 1.325480 1.341101 1.314464 4 6 0 1.525833 -0.000749 -0.276789 5 6 0 0.725024 -1.147040 0.287592 6 1 0 1.919785 -0.151630 -1.267470 7 1 0 1.202355 -2.088504 0.035045 8 1 0 0.678238 -1.079886 1.368705 9 6 0 -1.715728 1.150090 -0.332496 10 1 0 -2.263439 1.951286 0.126576 11 1 0 -1.325426 1.341152 -1.314466 12 6 0 -1.525833 -0.000687 0.276789 13 6 0 -0.725070 -1.147011 -0.287590 14 1 0 -1.919792 -0.151551 1.267470 15 1 0 -1.202439 -2.088456 -0.035042 16 1 0 -0.678282 -1.079860 -1.368703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073614 0.000000 3 H 1.073828 1.824482 0.000000 4 C 1.315894 2.092086 2.091121 0.000000 5 C 2.502018 3.483899 2.757872 1.507913 0.000000 6 H 2.072632 2.416952 3.041025 1.076761 2.199207 7 H 3.292435 4.179875 3.662549 2.135556 1.085348 8 H 2.668839 3.733153 2.506599 2.142569 1.084207 9 C 3.495343 4.064304 3.463800 3.440240 3.408605 10 H 4.064304 4.534029 3.829327 4.281556 4.307721 11 H 3.463799 3.829326 3.733440 3.317702 3.600282 12 C 3.440240 4.281556 3.317702 3.101469 2.525984 13 C 3.408605 4.307721 3.600282 2.525984 1.560002 14 H 3.973112 4.885181 3.572395 3.778863 2.991021 15 H 4.374791 5.323534 4.469161 3.443898 2.169210 16 H 3.687540 4.402766 4.132252 2.686053 2.171887 6 7 8 9 10 6 H 0.000000 7 H 2.441870 0.000000 8 H 3.058188 1.752330 0.000000 9 C 3.973111 4.374791 3.687540 0.000000 10 H 4.885180 5.323534 4.402766 1.073614 0.000000 11 H 3.572395 4.469161 4.132251 1.073828 1.824482 12 C 3.778863 3.443898 2.686053 1.315894 2.092087 13 C 2.991021 2.169210 2.171887 2.502018 3.483899 14 H 4.600899 3.875366 2.760763 2.072632 2.416952 15 H 3.875366 2.405816 2.554343 3.292435 4.179875 16 H 2.760763 2.554343 3.055086 2.668839 3.733153 11 12 13 14 15 11 H 0.000000 12 C 2.091121 0.000000 13 C 2.757872 1.507913 0.000000 14 H 3.041025 1.076761 2.199207 0.000000 15 H 3.662549 2.135556 1.085348 2.441870 0.000000 16 H 2.506599 2.142569 1.084207 3.058188 1.752330 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9391201 2.7876723 2.0168071 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.6389998251 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.689824594 A.U. after 9 cycles Convg = 0.8910D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001779183 -0.000497318 0.000091224 2 1 0.000171221 -0.000098698 -0.000000254 3 1 0.000243906 -0.000040278 -0.000022956 4 6 0.000400563 0.000106504 0.000151776 5 6 -0.000118045 0.000395640 0.000321888 6 1 -0.000047333 0.000002756 0.000035767 7 1 -0.000034761 0.000053479 0.000087139 8 1 -0.000039947 0.000077868 -0.000021537 9 6 -0.001779203 -0.000497247 -0.000091222 10 1 -0.000171223 -0.000098694 0.000000251 11 1 -0.000243909 -0.000040264 0.000022955 12 6 -0.000400564 0.000106521 -0.000151773 13 6 0.000118065 0.000395635 -0.000321884 14 1 0.000047333 0.000002756 -0.000035763 15 1 0.000034763 0.000053475 -0.000087142 16 1 0.000039952 0.000077864 0.000021532 ------------------------------------------------------------------- Cartesian Forces: Max 0.001779203 RMS 0.000408965 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 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 = 0.31428 NET REACTION COORDINATE UP TO THIS POINT = 8.79879 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.743009 1.144622 0.335403 2 1 0 2.297044 1.939743 -0.126643 3 1 0 1.365595 1.337682 1.322217 4 6 0 1.531006 -0.001351 -0.275934 5 6 0 0.723136 -1.140973 0.291745 6 1 0 1.913149 -0.154072 -1.271085 7 1 0 1.199708 -2.085250 0.048006 8 1 0 0.670961 -1.066603 1.372180 9 6 0 -1.742963 1.144691 -0.335405 10 1 0 -2.296966 1.939835 0.126640 11 1 0 -1.365541 1.337735 -1.322219 12 6 0 -1.531006 -0.001289 0.275934 13 6 0 -0.723182 -1.140944 -0.291744 14 1 0 -1.913155 -0.153994 1.271085 15 1 0 -1.199792 -2.085202 -0.048003 16 1 0 -0.671004 -1.066578 -1.372179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073619 0.000000 3 H 1.074019 1.824628 0.000000 4 C 1.316028 2.092115 2.091520 0.000000 5 C 2.503196 3.484687 2.760137 1.507864 0.000000 6 H 2.072766 2.416855 3.041441 1.076886 2.198304 7 H 3.287833 4.175550 3.656173 2.134791 1.085444 8 H 2.667154 3.732122 2.503119 2.142597 1.084248 9 C 3.549927 4.122783 3.528185 3.469268 3.420412 10 H 4.122783 4.600986 3.899531 4.310874 4.317366 11 H 3.528185 3.899531 3.801598 3.358251 3.620973 12 C 3.469268 4.310874 3.358251 3.111346 2.525923 13 C 3.420412 4.317366 3.620974 2.525923 1.559582 14 H 3.991170 4.905420 3.602487 3.778732 2.980481 15 H 4.386210 5.332375 4.491642 3.442622 2.169020 16 H 3.692248 4.404388 4.145838 2.680543 2.172051 6 7 8 9 10 6 H 0.000000 7 H 2.445086 0.000000 8 H 3.059836 1.752328 0.000000 9 C 3.991170 4.386210 3.692248 0.000000 10 H 4.905420 5.332375 4.404388 1.073619 0.000000 11 H 3.602487 4.491642 4.145838 1.074019 1.824628 12 C 3.778732 3.442622 2.680543 1.316028 2.092115 13 C 2.980481 2.169020 2.172051 2.503196 3.484687 14 H 4.593825 3.862071 2.742395 2.072766 2.416855 15 H 3.862071 2.401420 2.560113 3.287833 4.175550 16 H 2.742395 2.560113 3.054894 2.667154 3.732122 11 12 13 14 15 11 H 0.000000 12 C 2.091520 0.000000 13 C 2.760137 1.507864 0.000000 14 H 3.041441 1.076886 2.198304 0.000000 15 H 3.656173 2.134791 1.085444 2.445086 0.000000 16 H 2.503119 2.142597 1.084248 3.059836 1.752328 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9731787 2.7394585 1.9988809 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.2860990896 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.690088628 A.U. after 10 cycles Convg = 0.4093D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001419152 -0.000656646 0.000049093 2 1 0.000126825 -0.000107360 0.000006615 3 1 0.000230595 -0.000083664 -0.000092724 4 6 0.000363432 0.000362770 0.000211694 5 6 -0.000068354 0.000321361 0.000237056 6 1 -0.000058662 0.000047582 0.000086120 7 1 -0.000036559 0.000060964 0.000064462 8 1 -0.000022279 0.000054952 -0.000037664 9 6 -0.001419179 -0.000656590 -0.000049093 10 1 -0.000126829 -0.000107354 -0.000006615 11 1 -0.000230599 -0.000083654 0.000092725 12 6 -0.000363417 0.000362785 -0.000211695 13 6 0.000068367 0.000321360 -0.000237058 14 1 0.000058664 0.000047580 -0.000086120 15 1 0.000036562 0.000060962 -0.000064461 16 1 0.000022282 0.000054951 0.000037664 ------------------------------------------------------------------- Cartesian Forces: Max 0.001419179 RMS 0.000356132 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 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 = 0.31423 NET REACTION COORDINATE UP TO THIS POINT = 9.11302 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.770207 1.138550 0.339465 2 1 0 2.329837 1.928365 -0.124828 3 1 0 1.406869 1.331564 1.331693 4 6 0 1.535698 -0.001150 -0.275348 5 6 0 0.721618 -1.134966 0.294951 6 1 0 1.904927 -0.153783 -1.275475 7 1 0 1.197240 -2.081586 0.058344 8 1 0 0.665416 -1.054705 1.374756 9 6 0 -1.770161 1.138620 -0.339466 10 1 0 -2.329760 1.928459 0.124825 11 1 0 -1.406815 1.331619 -1.331695 12 6 0 -1.535698 -0.001088 0.275348 13 6 0 -0.721664 -1.134937 -0.294949 14 1 0 -1.904933 -0.153704 1.275476 15 1 0 -1.197323 -2.081538 -0.058340 16 1 0 -0.665459 -1.054681 -1.374754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073575 0.000000 3 H 1.074145 1.824691 0.000000 4 C 1.316018 2.091971 2.091723 0.000000 5 C 2.504075 3.485194 2.761915 1.507815 0.000000 6 H 2.072753 2.416584 3.041652 1.076978 2.197539 7 H 3.282772 4.170855 3.648966 2.134038 1.085490 8 H 2.665100 3.730651 2.499178 2.142478 1.084241 9 C 3.604879 4.180879 3.594930 3.497412 3.432294 10 H 4.180879 4.666280 3.971801 4.338812 4.327172 11 H 3.594930 3.971801 3.874333 3.398606 3.641462 12 C 3.497412 4.338812 3.398606 3.120375 2.526171 13 C 3.432294 4.327172 3.641462 2.526171 1.559181 14 H 4.006581 4.922311 3.630044 3.777071 2.970366 15 H 4.396982 5.340843 4.512569 3.441586 2.168675 16 H 3.698820 4.408251 4.160957 2.676511 2.172174 6 7 8 9 10 6 H 0.000000 7 H 2.448738 0.000000 8 H 3.061335 1.752216 0.000000 9 C 4.006581 4.396982 3.698820 0.000000 10 H 4.922311 5.340843 4.408251 1.073575 0.000000 11 H 3.630043 4.512569 4.160957 1.074145 1.824691 12 C 3.777071 3.441586 2.676511 1.316018 2.091971 13 C 2.970366 2.168675 2.172174 2.504075 3.485194 14 H 4.585017 3.849885 2.725501 2.072753 2.416584 15 H 3.849885 2.397405 2.564751 3.282772 4.170856 16 H 2.725501 2.564751 3.054674 2.665100 3.730651 11 12 13 14 15 11 H 0.000000 12 C 2.091723 0.000000 13 C 2.761915 1.507815 0.000000 14 H 3.041652 1.076978 2.197539 0.000000 15 H 3.648966 2.134038 1.085490 2.448738 0.000000 16 H 2.499178 2.142478 1.084241 3.061335 1.752216 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0093052 2.6924027 1.9814159 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.9500897754 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.690306939 A.U. after 10 cycles Convg = 0.1954D-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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 4.83D-02 4.98D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 1.72D-03 9.75D-03. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 1.43D-05 6.65D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 1.16D-07 5.55D-05. 40 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 7.42D-10 4.21D-06. Inverted reduced A of dimension 220 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001131071 -0.000681242 0.000067245 2 1 0.000104051 -0.000078976 0.000002650 3 1 0.000203459 -0.000105320 -0.000123349 4 6 0.000290529 0.000457177 0.000201725 5 6 -0.000041525 0.000265345 0.000145288 6 1 -0.000066003 0.000075086 0.000111369 7 1 -0.000016804 0.000032636 0.000035266 8 1 -0.000013935 0.000035261 -0.000010459 9 6 -0.001131099 -0.000681198 -0.000067244 10 1 -0.000104054 -0.000078971 -0.000002650 11 1 -0.000203464 -0.000105311 0.000123350 12 6 -0.000290511 0.000457190 -0.000201726 13 6 0.000041536 0.000265346 -0.000145290 14 1 0.000066006 0.000075083 -0.000111369 15 1 0.000016805 0.000032635 -0.000035266 16 1 0.000013937 0.000035260 0.000010459 ------------------------------------------------------------------- Cartesian Forces: Max 0.001131099 RMS 0.000308666 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 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 = 0.31413 NET REACTION COORDINATE UP TO THIS POINT = 9.42715 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.797184 1.131712 0.344887 2 1 0 2.360968 1.917516 -0.121074 3 1 0 1.450029 1.321786 1.343454 4 6 0 1.539222 0.000257 -0.275224 5 6 0 0.720614 -1.129309 0.296877 6 1 0 1.893391 -0.149378 -1.281225 7 1 0 1.195405 -2.077556 0.064822 8 1 0 0.662214 -1.045215 1.376298 9 6 0 -1.797139 1.131784 -0.344889 10 1 0 -2.360891 1.917611 0.121071 11 1 0 -1.449976 1.321843 -1.343456 12 6 0 -1.539222 0.000320 0.275224 13 6 0 -0.720659 -1.129280 -0.296875 14 1 0 -1.893397 -0.149300 1.281225 15 1 0 -1.195489 -2.077508 -0.064819 16 1 0 -0.662256 -1.045190 -1.376297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073527 0.000000 3 H 1.074142 1.824704 0.000000 4 C 1.315778 2.091628 2.091534 0.000000 5 C 2.504700 3.485482 2.763193 1.507760 0.000000 6 H 2.072363 2.415912 3.041354 1.076970 2.196833 7 H 3.277190 4.165776 3.640778 2.133342 1.085564 8 H 2.662889 3.729030 2.494880 2.142354 1.084266 9 C 3.659911 4.237608 3.664792 3.523707 3.444340 10 H 4.237608 4.728063 4.046275 4.363964 4.337084 11 H 3.664792 4.046274 3.953418 3.438461 3.662007 12 C 3.523707 4.363964 3.438461 3.127270 2.526537 13 C 3.444340 4.337084 3.662007 2.526537 1.558785 14 H 4.017227 4.933335 3.653281 3.771973 2.960137 15 H 4.407158 5.348997 4.531799 3.440934 2.168261 16 H 3.708129 4.415098 4.178680 2.674290 2.172306 6 7 8 9 10 6 H 0.000000 7 H 2.452937 0.000000 8 H 3.062801 1.752139 0.000000 9 C 4.017226 4.407158 3.708129 0.000000 10 H 4.933335 5.348997 4.415098 1.073527 0.000000 11 H 3.653281 4.531799 4.178680 1.074142 1.824704 12 C 3.771973 3.440934 2.674290 1.315778 2.091628 13 C 2.960137 2.168261 2.172306 2.504700 3.485482 14 H 4.572299 3.839077 2.709769 2.072363 2.415912 15 H 3.839077 2.394406 2.567782 3.277190 4.165776 16 H 2.709769 2.567783 3.054668 2.662889 3.729030 11 12 13 14 15 11 H 0.000000 12 C 2.091534 0.000000 13 C 2.763193 1.507760 0.000000 14 H 3.041354 1.076970 2.196833 0.000000 15 H 3.640778 2.133342 1.085564 2.452936 0.000000 16 H 2.494880 2.142354 1.084266 3.062801 1.752139 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0466870 2.6474343 1.9648569 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.6409598935 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.690488413 A.U. after 10 cycles Convg = 0.4479D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000944019 -0.000484081 0.000158087 2 1 0.000091220 -0.000048950 0.000011130 3 1 0.000168669 -0.000083442 -0.000067185 4 6 0.000184319 0.000299755 0.000092949 5 6 -0.000021192 0.000206771 0.000058129 6 1 -0.000061781 0.000060971 0.000076276 7 1 -0.000009860 0.000023804 0.000015526 8 1 -0.000005591 0.000025144 -0.000009697 9 6 -0.000944038 -0.000484045 -0.000158088 10 1 -0.000091221 -0.000048946 -0.000011132 11 1 -0.000168674 -0.000083431 0.000067185 12 6 -0.000184307 0.000299758 -0.000092948 13 6 0.000021200 0.000206782 -0.000058129 14 1 0.000061782 0.000060970 -0.000076272 15 1 0.000009861 0.000023798 -0.000015526 16 1 0.000005595 0.000025142 0.000009694 ------------------------------------------------------------------- Cartesian Forces: Max 0.000944038 RMS 0.000241120 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 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 = 0.31408 NET REACTION COORDINATE UP TO THIS POINT = 9.74123 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.823644 1.124528 0.351842 2 1 0 2.390479 1.907601 -0.114952 3 1 0 1.494287 1.309246 1.357730 4 6 0 1.541731 0.002581 -0.275556 5 6 0 0.720083 -1.124157 0.297565 6 1 0 1.879206 -0.141741 -1.288286 7 1 0 1.194129 -2.073402 0.067710 8 1 0 0.661197 -1.038049 1.376826 9 6 0 -1.823599 1.124601 -0.351844 10 1 0 -2.390403 1.907697 0.114949 11 1 0 -1.494234 1.309304 -1.357732 12 6 0 -1.541731 0.002643 0.275556 13 6 0 -0.720128 -1.124129 -0.297563 14 1 0 -1.879212 -0.141663 1.288287 15 1 0 -1.194212 -2.073354 -0.067707 16 1 0 -0.661238 -1.038024 -1.376825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073500 0.000000 3 H 1.074433 1.824823 0.000000 4 C 1.316005 2.091714 2.092187 0.000000 5 C 2.505469 3.485965 2.764922 1.507684 0.000000 6 H 2.072811 2.416178 3.042191 1.077191 2.196277 7 H 3.271662 4.160890 3.632706 2.132689 1.085642 8 H 2.660567 3.727287 2.490823 2.142106 1.084291 9 C 3.714506 4.292745 3.736991 3.548266 3.456727 10 H 4.292745 4.786407 4.122312 4.386757 4.347483 11 H 3.736991 4.122312 4.037943 3.477890 3.683061 12 C 3.548266 4.386757 3.477890 3.132326 2.527047 13 C 3.456727 4.347483 3.683061 2.527047 1.558328 14 H 4.023843 4.939517 3.672935 3.764208 2.950111 15 H 4.417004 5.357261 4.549932 3.440653 2.167700 16 H 3.720156 4.425157 4.199257 2.673710 2.172337 6 7 8 9 10 6 H 0.000000 7 H 2.457513 0.000000 8 H 3.064269 1.752073 0.000000 9 C 4.023843 4.417004 3.720156 0.000000 10 H 4.939517 5.357261 4.425157 1.073500 0.000000 11 H 3.672935 4.549932 4.199257 1.074433 1.824823 12 C 3.764208 3.440653 2.673710 1.316005 2.091714 13 C 2.950111 2.167700 2.172337 2.505469 3.485965 14 H 4.556801 3.829731 2.695370 2.072811 2.416178 15 H 3.829731 2.392176 2.569255 3.271662 4.160890 16 H 2.695370 2.569255 3.054739 2.660567 3.727287 11 12 13 14 15 11 H 0.000000 12 C 2.092187 0.000000 13 C 2.764922 1.507684 0.000000 14 H 3.042191 1.077191 2.196277 0.000000 15 H 3.632706 2.132689 1.085642 2.457513 0.000000 16 H 2.490823 2.142106 1.084291 3.064269 1.752073 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0830558 2.6045830 1.9489620 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.3290728707 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.690639274 A.U. after 10 cycles Convg = 0.5903D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000667048 -0.000722855 0.000093040 2 1 0.000073643 -0.000039353 0.000005903 3 1 0.000181063 -0.000153207 -0.000229604 4 6 0.000227256 0.000610876 0.000175179 5 6 -0.000002697 0.000158154 0.000020256 6 1 -0.000087866 0.000127303 0.000210019 7 1 -0.000001367 0.000009719 0.000000889 8 1 0.000000109 0.000009341 0.000000712 9 6 -0.000667077 -0.000722830 -0.000093040 10 1 -0.000073645 -0.000039349 -0.000005903 11 1 -0.000181070 -0.000153200 0.000229606 12 6 -0.000227230 0.000610886 -0.000175179 13 6 0.000002703 0.000158157 -0.000020258 14 1 0.000087870 0.000127299 -0.000210018 15 1 0.000001367 0.000009719 -0.000000888 16 1 -0.000000109 0.000009340 -0.000000711 ------------------------------------------------------------------- Cartesian Forces: Max 0.000722855 RMS 0.000261507 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 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 = 0.31406 NET REACTION COORDINATE UP TO THIS POINT = 10.05529 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.849349 1.116755 0.359997 2 1 0 2.418402 1.898240 -0.106687 3 1 0 1.538743 1.293518 1.373420 4 6 0 1.543442 0.005959 -0.275982 5 6 0 0.719986 -1.119398 0.297213 6 1 0 1.863288 -0.130552 -1.295627 7 1 0 1.193424 -2.069040 0.067325 8 1 0 0.662051 -1.033161 1.376560 9 6 0 -1.849304 1.116829 -0.359999 10 1 0 -2.418325 1.898337 0.106685 11 1 0 -1.538691 1.293578 -1.373422 12 6 0 -1.543442 0.006021 0.275982 13 6 0 -0.720031 -1.119369 -0.297211 14 1 0 -1.863293 -0.130476 1.295628 15 1 0 -1.193507 -2.068992 -0.067322 16 1 0 -0.662092 -1.033137 -1.376559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073468 0.000000 3 H 1.074591 1.824885 0.000000 4 C 1.316023 2.091636 2.092453 0.000000 5 C 2.505950 3.486242 2.765999 1.507667 0.000000 6 H 2.072936 2.416139 3.042552 1.077318 2.195927 7 H 3.265760 4.155738 3.623800 2.132133 1.085732 8 H 2.658048 3.725306 2.486370 2.141848 1.084335 9 C 3.768081 4.346042 3.809833 3.570969 3.468990 10 H 4.346042 4.841431 4.198669 4.407168 4.357984 11 H 3.809833 4.198668 4.125015 3.515947 3.703390 12 C 3.570969 4.407168 3.515948 3.135844 2.527870 13 C 3.468990 4.357984 3.703390 2.527870 1.557880 14 H 4.026748 4.941162 3.688857 3.754253 2.940770 15 H 4.426123 5.365292 4.565896 3.440909 2.167042 16 H 3.734301 4.437903 4.221301 2.674953 2.172347 6 7 8 9 10 6 H 0.000000 7 H 2.462537 0.000000 8 H 3.065658 1.751999 0.000000 9 C 4.026748 4.426123 3.734301 0.000000 10 H 4.941162 5.365292 4.437903 1.073468 0.000000 11 H 3.688856 4.565896 4.221301 1.074591 1.824885 12 C 3.754253 3.440909 2.674953 1.316023 2.091636 13 C 2.940770 2.167042 2.172347 2.505950 3.486242 14 H 4.538944 3.822340 2.683049 2.072936 2.416139 15 H 3.822340 2.390726 2.569209 3.265760 4.155738 16 H 2.683049 2.569209 3.054999 2.658048 3.725306 11 12 13 14 15 11 H 0.000000 12 C 2.092453 0.000000 13 C 2.765999 1.507667 0.000000 14 H 3.042552 1.077318 2.195927 0.000000 15 H 3.623800 2.132133 1.085732 2.462537 0.000000 16 H 2.486370 2.141848 1.084335 3.065658 1.751999 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1204836 2.5640180 1.9339364 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.0424143240 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.690768792 A.U. after 10 cycles Convg = 0.3167D-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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 4.75D-02 4.97D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 1.57D-03 9.08D-03. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 1.04D-05 5.68D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 9.29D-08 4.89D-05. 39 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 5.91D-10 3.70D-06. 1 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 2.79D-12 2.35D-07. Inverted reduced A of dimension 220 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000496297 -0.000753177 0.000094842 2 1 0.000057254 -0.000017734 0.000004153 3 1 0.000173613 -0.000175624 -0.000301220 4 6 0.000202076 0.000680696 0.000177282 5 6 0.000003125 0.000118851 -0.000008933 6 1 -0.000104486 0.000150507 0.000275136 7 1 0.000004913 -0.000002785 -0.000009714 8 1 0.000002174 -0.000000750 0.000007054 9 6 -0.000496327 -0.000753158 -0.000094841 10 1 -0.000057254 -0.000017732 -0.000004154 11 1 -0.000173621 -0.000175617 0.000301221 12 6 -0.000202049 0.000680704 -0.000177283 13 6 -0.000003120 0.000118854 0.000008931 14 1 0.000104492 0.000150502 -0.000275134 15 1 -0.000004913 -0.000002786 0.000009715 16 1 -0.000002173 -0.000000751 -0.000007054 ------------------------------------------------------------------- Cartesian Forces: Max 0.000753177 RMS 0.000261182 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 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 = 0.31395 NET REACTION COORDINATE UP TO THIS POINT = 10.36923 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.873687 1.108382 0.369094 2 1 0 2.442581 1.890340 -0.096957 3 1 0 1.584454 1.273429 1.390684 4 6 0 1.543143 0.010873 -0.276941 5 6 0 0.720463 -1.115467 0.295399 6 1 0 1.842519 -0.114055 -1.304160 7 1 0 1.193761 -2.064530 0.062241 8 1 0 0.665537 -1.031729 1.375179 9 6 0 -1.873642 1.108457 -0.369095 10 1 0 -2.442505 1.890438 0.096955 11 1 0 -1.584403 1.273491 -1.390686 12 6 0 -1.543142 0.010935 0.276941 13 6 0 -0.720508 -1.115438 -0.295398 14 1 0 -1.842524 -0.113979 1.304160 15 1 0 -1.193844 -2.064482 -0.062238 16 1 0 -0.665578 -1.031705 -1.375178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073454 0.000000 3 H 1.074497 1.824839 0.000000 4 C 1.315730 2.091358 2.092063 0.000000 5 C 2.506165 3.486332 2.766398 1.507653 0.000000 6 H 2.072463 2.415577 3.042022 1.077225 2.195547 7 H 3.259422 4.150409 3.613776 2.131762 1.085862 8 H 2.655544 3.723381 2.481614 2.141661 1.084414 9 C 3.819345 4.394905 3.883616 3.589931 3.480915 10 H 4.394905 4.888934 4.274440 4.422438 4.367976 11 H 3.883616 4.274440 4.216358 3.551926 3.723226 12 C 3.589931 4.422438 3.551926 3.135593 2.528445 13 C 3.480915 4.367976 3.723226 2.528445 1.557381 14 H 4.022280 4.933817 3.698184 3.738744 2.930781 15 H 4.434283 5.372655 4.579474 3.441554 2.166358 16 H 3.751043 4.453409 4.245737 2.677973 2.172315 6 7 8 9 10 6 H 0.000000 7 H 2.468257 0.000000 8 H 3.066965 1.752001 0.000000 9 C 4.022280 4.434283 3.751043 0.000000 10 H 4.933817 5.372655 4.453409 1.073454 0.000000 11 H 3.698184 4.579474 4.245737 1.074497 1.824839 12 C 3.738744 3.441554 2.677973 1.315730 2.091358 13 C 2.930781 2.166358 2.172315 2.506165 3.486332 14 H 4.514740 3.816548 2.671643 2.072463 2.415577 15 H 3.816548 2.390849 2.567108 3.259422 4.150409 16 H 2.671643 2.567108 3.055541 2.655544 3.723381 11 12 13 14 15 11 H 0.000000 12 C 2.092063 0.000000 13 C 2.766398 1.507653 0.000000 14 H 3.042022 1.077224 2.195547 0.000000 15 H 3.613776 2.131762 1.085862 2.468257 0.000000 16 H 2.481614 2.141661 1.084414 3.066965 1.752001 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1572742 2.5278086 1.9208254 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.8079108165 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.690884765 A.U. after 10 cycles Convg = 0.3700D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000463929 -0.000494545 0.000166890 2 1 0.000049223 -0.000015530 0.000020830 3 1 0.000144698 -0.000124691 -0.000192281 4 6 0.000106854 0.000426920 0.000072013 5 6 0.000014798 0.000085183 -0.000047546 6 1 -0.000088260 0.000107447 0.000194601 7 1 -0.000003337 0.000014787 -0.000011960 8 1 0.000008764 0.000000411 -0.000016430 9 6 -0.000463944 -0.000494535 -0.000166894 10 1 -0.000049225 -0.000015522 -0.000020833 11 1 -0.000144705 -0.000124683 0.000192286 12 6 -0.000106840 0.000426923 -0.000072011 13 6 -0.000014798 0.000085206 0.000047543 14 1 0.000088263 0.000107442 -0.000194596 15 1 0.000003339 0.000014779 0.000011961 16 1 -0.000008760 0.000000407 0.000016426 ------------------------------------------------------------------- Cartesian Forces: Max 0.000494545 RMS 0.000186049 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 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 = 0.31418 NET REACTION COORDINATE UP TO THIS POINT = 10.68342 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.897149 1.099949 0.379066 2 1 0 2.465356 1.883141 -0.085699 3 1 0 1.629847 1.251930 1.409052 4 6 0 1.542212 0.016280 -0.277907 5 6 0 0.721178 -1.111953 0.292919 6 1 0 1.820619 -0.095771 -1.312830 7 1 0 1.194429 -2.060005 0.055079 8 1 0 0.670158 -1.031856 1.373231 9 6 0 -1.897105 1.100024 -0.379068 10 1 0 -2.465280 1.883240 0.085696 11 1 0 -1.629796 1.251994 -1.409054 12 6 0 -1.542212 0.016342 0.277907 13 6 0 -0.721223 -1.111924 -0.292918 14 1 0 -1.820623 -0.095696 1.312830 15 1 0 -1.194512 -2.059958 -0.055076 16 1 0 -0.670199 -1.031831 -1.373229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073432 0.000000 3 H 1.074904 1.825043 0.000000 4 C 1.316029 2.091485 2.092926 0.000000 5 C 2.506559 3.486559 2.767557 1.507597 0.000000 6 H 2.073190 2.416119 3.043244 1.077558 2.195410 7 H 3.253320 4.145296 3.604407 2.131383 1.085973 8 H 2.653010 3.721347 2.477492 2.141337 1.084477 9 C 3.869255 4.441892 3.957251 3.607442 3.492824 10 H 4.441892 4.933614 4.349699 4.435960 4.378086 11 H 3.957251 4.349699 4.308944 3.587217 3.743266 12 C 3.607442 4.435960 3.587217 3.134103 2.529073 13 C 3.492824 4.378086 3.743266 2.529073 1.556832 14 H 4.015385 4.923545 3.705550 3.721780 2.921258 15 H 4.442055 5.379925 4.592306 3.442394 2.165567 16 H 3.769125 4.470627 4.271635 2.681983 2.172188 6 7 8 9 10 6 H 0.000000 7 H 2.474167 0.000000 8 H 3.068344 1.751992 0.000000 9 C 4.015385 4.442055 3.769125 0.000000 10 H 4.923545 5.379925 4.470627 1.073432 0.000000 11 H 3.705550 4.592306 4.271635 1.074904 1.825043 12 C 3.721780 3.442394 2.681983 1.316029 2.091485 13 C 2.921258 2.165567 2.172188 2.506559 3.486559 14 H 4.489180 3.811953 2.661585 2.073190 2.416119 15 H 3.811953 2.391479 2.563990 3.253320 4.145296 16 H 2.661585 2.563990 3.056076 2.653010 3.721347 11 12 13 14 15 11 H 0.000000 12 C 2.092926 0.000000 13 C 2.767557 1.507597 0.000000 14 H 3.043244 1.077558 2.195410 0.000000 15 H 3.604407 2.131383 1.085973 2.474167 0.000000 16 H 2.477492 2.141337 1.084477 3.068344 1.751992 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1928060 2.4936062 1.9082629 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.5647247987 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.690986482 A.U. after 10 cycles Convg = 0.6984D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000257709 -0.000764321 0.000100704 2 1 0.000042214 -0.000006035 0.000023030 3 1 0.000172355 -0.000205069 -0.000462388 4 6 0.000226569 0.000742077 0.000158794 5 6 0.000021103 0.000046147 -0.000048903 6 1 -0.000121818 0.000179414 0.000429804 7 1 -0.000007128 0.000014470 -0.000012230 8 1 0.000011814 -0.000006696 -0.000023935 9 6 -0.000257740 -0.000764311 -0.000100703 10 1 -0.000042214 -0.000006034 -0.000023030 11 1 -0.000172363 -0.000205061 0.000462388 12 6 -0.000226539 0.000742086 -0.000158795 13 6 -0.000021101 0.000046150 0.000048902 14 1 0.000121825 0.000179408 -0.000429804 15 1 0.000007128 0.000014470 0.000012230 16 1 -0.000011815 -0.000006696 0.000023935 ------------------------------------------------------------------- Cartesian Forces: Max 0.000764321 RMS 0.000274907 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 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 = 0.31424 NET REACTION COORDINATE UP TO THIS POINT = 10.99766 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.920086 1.091111 0.389441 2 1 0 2.487801 1.875925 -0.073164 3 1 0 1.674249 1.228739 1.426828 4 6 0 1.541195 0.022239 -0.278305 5 6 0 0.722029 -1.108603 0.290114 6 1 0 1.799139 -0.075715 -1.319970 7 1 0 1.195301 -2.055317 0.046473 8 1 0 0.675346 -1.033273 1.371042 9 6 0 -1.920042 1.091187 -0.389442 10 1 0 -2.487725 1.876025 0.073161 11 1 0 -1.674200 1.228804 -1.426830 12 6 0 -1.541195 0.022301 0.278305 13 6 0 -0.722073 -1.108574 -0.290112 14 1 0 -1.799142 -0.075641 1.319970 15 1 0 -1.195383 -2.055269 -0.046470 16 1 0 -0.675387 -1.033248 -1.371040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073423 0.000000 3 H 1.074965 1.825018 0.000000 4 C 1.316028 2.091481 2.093042 0.000000 5 C 2.506780 3.486735 2.768034 1.507626 0.000000 6 H 2.073209 2.416128 3.043369 1.077588 2.195311 7 H 3.246990 4.139991 3.594412 2.131047 1.086101 8 H 2.650646 3.719429 2.473382 2.141062 1.084555 9 C 3.918321 4.488309 4.029477 3.624247 3.504484 10 H 4.488309 4.977677 4.424186 4.448848 4.388347 11 H 4.029477 4.424186 4.399486 3.621281 3.762085 12 C 3.624247 4.448848 3.621281 3.132242 2.530072 13 C 3.504484 4.388347 3.762085 2.530072 1.556308 14 H 4.007474 4.911955 3.711775 3.704310 2.912716 15 H 4.449255 5.387099 4.603272 3.443639 2.164702 16 H 3.787964 4.489268 4.297144 2.687259 2.172069 6 7 8 9 10 6 H 0.000000 7 H 2.480042 0.000000 8 H 3.069425 1.751973 0.000000 9 C 4.007474 4.449255 3.787964 0.000000 10 H 4.911955 5.387099 4.489268 1.073423 0.000000 11 H 3.711775 4.603272 4.297144 1.074965 1.825018 12 C 3.704310 3.443639 2.687259 1.316028 2.091481 13 C 2.912716 2.164702 2.172069 2.506780 3.486735 14 H 4.462836 3.808884 2.653819 2.073209 2.416128 15 H 3.808884 2.392490 2.559970 3.246991 4.139991 16 H 2.653819 2.559970 3.056713 2.650646 3.719429 11 12 13 14 15 11 H 0.000000 12 C 2.093042 0.000000 13 C 2.768034 1.507626 0.000000 14 H 3.043369 1.077588 2.195311 0.000000 15 H 3.594412 2.131047 1.086101 2.480042 0.000000 16 H 2.473382 2.141062 1.084555 3.069425 1.751973 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2305887 2.4606332 1.8959336 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.3417726303 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.691081463 A.U. after 10 cycles Convg = 0.2405D-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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 4.65D-02 4.96D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 1.39D-03 8.31D-03. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 7.38D-06 4.54D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 7.29D-08 4.57D-05. 38 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 4.55D-10 3.00D-06. 1 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 1.99D-12 2.24D-07. Inverted reduced A of dimension 219 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000190554 -0.000757890 0.000085773 2 1 0.000020852 -0.000002156 0.000017475 3 1 0.000153545 -0.000202785 -0.000477092 4 6 0.000215328 0.000747032 0.000175709 5 6 0.000023690 0.000026832 -0.000037171 6 1 -0.000122946 0.000176066 0.000439626 7 1 -0.000013399 0.000021149 -0.000005419 8 1 0.000009903 -0.000008256 -0.000035336 9 6 -0.000190585 -0.000757883 -0.000085772 10 1 -0.000020853 -0.000002155 -0.000017475 11 1 -0.000153553 -0.000202778 0.000477092 12 6 -0.000215298 0.000747039 -0.000175711 13 6 -0.000023690 0.000026835 0.000037170 14 1 0.000122954 0.000176060 -0.000439625 15 1 0.000013400 0.000021147 0.000005419 16 1 -0.000009903 -0.000008256 0.000035336 ------------------------------------------------------------------- Cartesian Forces: Max 0.000757890 RMS 0.000273141 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 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.919625 1.090863 0.389157 2 1 0 2.486338 1.876329 -0.073558 3 1 0 1.674802 1.227306 1.426239 4 6 0 1.540528 0.022663 -0.278227 5 6 0 0.722052 -1.108758 0.290045 6 1 0 1.797312 -0.074099 -1.319658 7 1 0 1.195516 -2.055250 0.046064 8 1 0 0.675467 -1.033762 1.370964 9 6 0 -1.919581 1.090939 -0.389159 10 1 0 -2.486263 1.876429 0.073555 11 1 0 -1.674752 1.227371 -1.426241 12 6 0 -1.540527 0.022725 0.278227 13 6 0 -0.722097 -1.108730 -0.290043 14 1 0 -1.797315 -0.074025 1.319659 15 1 0 -1.195599 -2.055202 -0.046061 16 1 0 -0.675509 -1.033737 -1.370962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073418 0.000000 3 H 1.074288 1.824614 0.000000 4 C 1.315358 2.091059 2.091507 0.000000 5 C 2.506459 3.486497 2.766923 1.507630 0.000000 6 H 2.071750 2.414890 3.041154 1.076978 2.194960 7 H 3.246548 4.139788 3.593017 2.131178 1.086067 8 H 2.650642 3.719479 2.472681 2.141073 1.084518 9 C 3.917304 4.486487 4.029125 3.622965 3.504028 10 H 4.486487 4.974776 4.423299 4.446937 4.387653 11 H 4.029125 4.423299 4.399563 3.620399 3.761357 12 C 3.622965 4.446937 3.620399 3.130901 2.529755 13 C 3.504028 4.387653 3.761357 2.529755 1.556300 14 H 4.004802 4.908627 3.709504 3.701862 2.911699 15 H 4.448793 5.386497 4.602361 3.443518 2.164742 16 H 3.787698 4.488766 4.296581 2.687167 2.172038 6 7 8 9 10 6 H 0.000000 7 H 2.480386 0.000000 8 H 3.069028 1.751927 0.000000 9 C 4.004802 4.448793 3.787698 0.000000 10 H 4.908627 5.386497 4.488766 1.073418 0.000000 11 H 3.709503 4.602361 4.296581 1.074288 1.824614 12 C 3.701862 3.443518 2.687167 1.315358 2.091059 13 C 2.911699 2.164742 2.172038 2.506459 3.486497 14 H 4.459523 3.808456 2.652995 2.071750 2.414890 15 H 3.808456 2.392889 2.559724 3.246548 4.139788 16 H 2.652995 2.559724 3.056680 2.650642 3.719479 11 12 13 14 15 11 H 0.000000 12 C 2.091507 0.000000 13 C 2.766923 1.507630 0.000000 14 H 3.041154 1.076978 2.194960 0.000000 15 H 3.593017 2.131178 1.086067 2.480386 0.000000 16 H 2.472681 2.141073 1.084518 3.069028 1.751927 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2316401 2.4621505 1.8968000 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.3907027162 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.691084458 A.U. after 8 cycles Convg = 0.9876D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000461664 -0.000192803 0.000213991 2 1 0.000032845 -0.000012781 0.000021832 3 1 0.000081829 -0.000045643 0.000029157 4 6 -0.000054624 0.000138992 -0.000015519 5 6 0.000021326 0.000063534 -0.000074282 6 1 -0.000047107 0.000040547 -0.000008216 7 1 0.000001090 0.000012195 -0.000018744 8 1 0.000011025 -0.000004052 -0.000009969 9 6 -0.000461672 -0.000192786 -0.000213991 10 1 -0.000032846 -0.000012779 -0.000021832 11 1 -0.000081831 -0.000045639 -0.000029157 12 6 0.000054630 0.000138989 0.000015518 13 6 -0.000021323 0.000063537 0.000074282 14 1 0.000047109 0.000040545 0.000008216 15 1 -0.000001090 0.000012194 0.000018745 16 1 -0.000011025 -0.000004052 0.000009969 ------------------------------------------------------------------- Cartesian Forces: Max 0.000461672 RMS 0.000119838 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000125 Magnitude of corrector gradient = 0.0008271606 Magnitude of analytic gradient = 0.0008302645 Magnitude of difference = 0.0000176208 Angle between gradients (degrees)= 1.1992 Pt 36 Step number 2 out of a maximum of 20 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 = 0.31387 NET REACTION COORDINATE UP TO THIS POINT = 11.31153 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.941657 1.082051 0.399485 2 1 0 2.506048 1.870258 -0.061382 3 1 0 1.720175 1.202725 1.444594 4 6 0 1.538226 0.029114 -0.279153 5 6 0 0.723070 -1.105849 0.286752 6 1 0 1.772425 -0.052095 -1.327977 7 1 0 1.196803 -2.050621 0.036101 8 1 0 0.681514 -1.036201 1.368331 9 6 0 -1.941613 1.082129 -0.399486 10 1 0 -2.505973 1.870358 0.061380 11 1 0 -1.720126 1.202792 -1.444596 12 6 0 -1.538225 0.029176 0.279153 13 6 0 -0.723115 -1.105821 -0.286751 14 1 0 -1.772427 -0.052022 1.327977 15 1 0 -1.196885 -2.050573 -0.036098 16 1 0 -0.681556 -1.036176 -1.368330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073408 0.000000 3 H 1.075114 1.825147 0.000000 4 C 1.316048 2.091391 2.093268 0.000000 5 C 2.506905 3.486749 2.768452 1.507604 0.000000 6 H 2.073416 2.416176 3.043757 1.077719 2.195198 7 H 3.240446 4.134842 3.583578 2.131021 1.086205 8 H 2.648323 3.717594 2.469296 2.140807 1.084616 9 C 3.964611 4.529587 4.101691 3.637664 3.515496 10 H 4.529587 5.013525 4.496592 4.456645 4.397195 11 H 4.101691 4.496592 4.492559 3.654126 3.781084 12 C 3.637664 4.456645 3.654126 3.126700 2.530177 13 C 3.515496 4.397195 3.781084 2.530177 1.555749 14 H 3.992823 4.891915 3.712985 3.681015 2.902104 15 H 4.455728 5.393076 4.613635 3.444562 2.164016 16 H 3.807007 4.507359 4.323601 2.692319 2.171895 6 7 8 9 10 6 H 0.000000 7 H 2.487198 0.000000 8 H 3.070608 1.751972 0.000000 9 C 3.992823 4.455728 3.807007 0.000000 10 H 4.891915 5.393076 4.507359 1.073408 0.000000 11 H 3.712985 4.613635 4.323601 1.075114 1.825147 12 C 3.681015 3.444562 2.692319 1.316048 2.091391 13 C 2.902104 2.164016 2.171895 2.506905 3.486749 14 H 4.429455 3.805216 2.644251 2.073416 2.416176 15 H 3.805216 2.394777 2.555339 3.240446 4.134842 16 H 2.644251 2.555339 3.057331 2.648323 3.717594 11 12 13 14 15 11 H 0.000000 12 C 2.093268 0.000000 13 C 2.768452 1.507604 0.000000 14 H 3.043757 1.077719 2.195198 0.000000 15 H 3.583578 2.131021 1.086205 2.487198 0.000000 16 H 2.469296 2.140807 1.084616 3.070608 1.751972 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2672286 2.4319051 1.8855241 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.1636112533 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.691169716 A.U. after 10 cycles Convg = 0.8330D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000114256 -0.000769988 0.000073132 2 1 0.000038039 -0.000007156 0.000041993 3 1 0.000150640 -0.000201529 -0.000568390 4 6 0.000241644 0.000768201 0.000162709 5 6 0.000030160 0.000010117 -0.000077938 6 1 -0.000109368 0.000178776 0.000543658 7 1 -0.000013843 0.000031006 -0.000017916 8 1 0.000019554 -0.000009437 -0.000047319 9 6 -0.000114286 -0.000769985 -0.000073130 10 1 -0.000038039 -0.000007155 -0.000041993 11 1 -0.000150649 -0.000201522 0.000568392 12 6 -0.000241614 0.000768213 -0.000162711 13 6 -0.000030159 0.000010118 0.000077938 14 1 0.000109376 0.000178771 -0.000543660 15 1 0.000013844 0.000031006 0.000017916 16 1 -0.000019555 -0.000009436 0.000047319 ------------------------------------------------------------------- Cartesian Forces: Max 0.000769988 RMS 0.000290594 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= -0.0000059879 Current lowest Hessian eigenvalue = 0.0000946501 Pt 37 Step number 1 out of a maximum of 20 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 = 0.31427 NET REACTION COORDINATE UP TO THIS POINT = 11.62580 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.963098 1.072728 0.410075 2 1 0 2.525885 1.863917 -0.047610 3 1 0 1.763889 1.176273 1.461525 4 6 0 1.535962 0.036269 -0.279335 5 6 0 0.724296 -1.103073 0.282867 6 1 0 1.748783 -0.028086 -1.333863 7 1 0 1.198266 -2.045610 0.023811 8 1 0 0.688581 -1.040439 1.365165 9 6 0 -1.963055 1.072806 -0.410077 10 1 0 -2.525810 1.864019 0.047607 11 1 0 -1.763842 1.176342 -1.461526 12 6 0 -1.535961 0.036331 0.279335 13 6 0 -0.724340 -1.103045 -0.282866 14 1 0 -1.748784 -0.028014 1.333864 15 1 0 -1.198348 -2.045561 -0.023808 16 1 0 -0.688623 -1.040413 -1.365164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073398 0.000000 3 H 1.075152 1.825097 0.000000 4 C 1.316047 2.091397 2.093359 0.000000 5 C 2.506975 3.486828 2.768647 1.507638 0.000000 6 H 2.073414 2.416198 3.043830 1.077713 2.195220 7 H 3.233914 4.129415 3.573160 2.130763 1.086339 8 H 2.646142 3.715764 2.465641 2.140499 1.084697 9 C 4.010901 4.572507 4.171776 3.651660 3.526539 10 H 4.572507 5.052591 4.568772 4.466044 4.407059 11 H 4.171776 4.568772 4.581388 3.685926 3.798615 12 C 3.651661 4.466044 3.685926 3.122310 2.531208 13 C 3.526539 4.407059 3.798615 2.531208 1.555185 14 H 3.980337 4.874491 3.715572 3.660068 2.894213 15 H 4.461696 5.399491 4.621827 3.446123 2.163075 16 H 3.827331 4.528150 4.349561 2.699453 2.171698 6 7 8 9 10 6 H 0.000000 7 H 2.493341 0.000000 8 H 3.071424 1.751964 0.000000 9 C 3.980337 4.461696 3.827331 0.000000 10 H 4.874491 5.399491 4.528150 1.073398 0.000000 11 H 3.715572 4.621827 4.349561 1.075152 1.825097 12 C 3.660068 3.446123 2.699453 1.316047 2.091397 13 C 2.894213 2.163075 2.171698 2.506975 3.486828 14 H 4.398834 3.804213 2.639456 2.073414 2.416198 15 H 3.804213 2.397088 2.549514 3.233914 4.129415 16 H 2.639456 2.549514 3.058004 2.646142 3.715764 11 12 13 14 15 11 H 0.000000 12 C 2.093359 0.000000 13 C 2.768647 1.507638 0.000000 14 H 3.043830 1.077713 2.195220 0.000000 15 H 3.573160 2.130763 1.086339 2.493341 0.000000 16 H 2.465641 2.140499 1.084697 3.071424 1.751964 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3064644 2.4028166 1.8744405 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.9751680430 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.691252709 A.U. after 10 cycles Convg = 0.2316D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000068079 -0.000742539 0.000057827 2 1 0.000018261 -0.000004919 0.000033358 3 1 0.000136997 -0.000198324 -0.000573413 4 6 0.000255303 0.000740413 0.000183080 5 6 0.000028657 -0.000003715 -0.000042972 6 1 -0.000112425 0.000170653 0.000539877 7 1 -0.000026519 0.000044323 -0.000001062 8 1 0.000014895 -0.000005900 -0.000066554 9 6 -0.000068110 -0.000742534 -0.000057827 10 1 -0.000018262 -0.000004917 -0.000033358 11 1 -0.000137005 -0.000198318 0.000573411 12 6 -0.000255273 0.000740420 -0.000183080 13 6 -0.000028658 -0.000003711 0.000042971 14 1 0.000112432 0.000170647 -0.000539876 15 1 0.000026521 0.000044321 0.000001063 16 1 -0.000014895 -0.000005899 0.000066555 ------------------------------------------------------------------- Cartesian Forces: Max 0.000742539 RMS 0.000284157 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 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 = 0.31432 NET REACTION COORDINATE UP TO THIS POINT = 11.94012 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.984228 1.063119 0.420623 2 1 0 2.544922 1.857609 -0.033880 3 1 0 1.807862 1.148711 1.477846 4 6 0 1.533415 0.043588 -0.278891 5 6 0 0.725376 -1.100324 0.279324 6 1 0 1.724222 -0.003137 -1.338607 7 1 0 1.199717 -2.040502 0.012100 8 1 0 0.695028 -1.044665 1.362209 9 6 0 -1.984185 1.063198 -0.420624 10 1 0 -2.544847 1.857711 0.033878 11 1 0 -1.807816 1.148782 -1.477848 12 6 0 -1.533413 0.043650 0.278891 13 6 0 -0.725420 -1.100295 -0.279322 14 1 0 -1.724222 -0.003066 1.338607 15 1 0 -1.199799 -2.040454 -0.012097 16 1 0 -0.695070 -1.044639 -1.362207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073390 0.000000 3 H 1.075245 1.825133 0.000000 4 C 1.316053 2.091375 2.093501 0.000000 5 C 2.507022 3.486863 2.768825 1.507669 0.000000 6 H 2.073499 2.416244 3.044037 1.077770 2.195271 7 H 3.227199 4.123950 3.562209 2.130601 1.086436 8 H 2.644121 3.714077 2.462250 2.140186 1.084739 9 C 4.056599 4.614485 4.241595 3.665134 3.537297 10 H 4.614485 5.090220 4.640454 4.474494 4.416398 11 H 4.241595 4.640454 4.670039 3.717900 3.816175 12 C 3.665134 4.474494 3.717900 3.117140 2.531956 13 C 3.537297 4.416398 3.816175 2.531956 1.554636 14 H 3.966364 4.855041 3.717741 3.637400 2.885582 15 H 4.467375 5.405396 4.629982 3.447444 2.162190 16 H 3.847046 4.548082 4.375084 2.706281 2.171495 6 7 8 9 10 6 H 0.000000 7 H 2.500075 0.000000 8 H 3.072203 1.751912 0.000000 9 C 3.966364 4.467375 3.847046 0.000000 10 H 4.855041 5.405396 4.548082 1.073390 0.000000 11 H 3.717741 4.629982 4.375084 1.075245 1.825133 12 C 3.637400 3.447444 2.706281 1.316053 2.091375 13 C 2.885582 2.162190 2.171495 2.507022 3.486863 14 H 4.365690 3.802655 2.634057 2.073499 2.416244 15 H 3.802655 2.399637 2.543753 3.227199 4.123950 16 H 2.634057 2.543753 3.058564 2.644121 3.714077 11 12 13 14 15 11 H 0.000000 12 C 2.093501 0.000000 13 C 2.768825 1.507669 0.000000 14 H 3.044037 1.077770 2.195271 0.000000 15 H 3.562209 2.130601 1.086436 2.500075 0.000000 16 H 2.462250 2.140186 1.084739 3.072203 1.751912 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3477468 2.3748673 1.8636713 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.7999560607 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.691329792 A.U. after 10 cycles Convg = 0.2349D-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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 4.56D-02 4.95D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 1.20D-03 8.53D-03. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 6.14D-06 3.59D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 5.75D-08 4.48D-05. 41 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 3.47D-10 2.87D-06. 1 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 1.39D-12 1.98D-07. Inverted reduced A of dimension 222 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000038123 -0.000721126 0.000076513 2 1 0.000006895 -0.000000589 0.000035201 3 1 0.000120376 -0.000188036 -0.000623167 4 6 0.000252519 0.000727549 0.000155474 5 6 0.000030132 -0.000014149 -0.000044770 6 1 -0.000106477 0.000163715 0.000582582 7 1 -0.000024412 0.000037821 0.000004183 8 1 0.000012272 -0.000005192 -0.000056973 9 6 -0.000038150 -0.000721128 -0.000076512 10 1 -0.000006895 -0.000000589 -0.000035201 11 1 -0.000120384 -0.000188031 0.000623170 12 6 -0.000252491 0.000727561 -0.000155475 13 6 -0.000030133 -0.000014146 0.000044770 14 1 0.000106484 0.000163711 -0.000582585 15 1 0.000024413 0.000037819 -0.000004183 16 1 -0.000012272 -0.000005191 0.000056973 ------------------------------------------------------------------- Cartesian Forces: Max 0.000727561 RMS 0.000286516 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 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.983721 1.062926 0.420130 2 1 0 2.543362 1.858112 -0.034406 3 1 0 1.808453 1.147332 1.476774 4 6 0 1.532697 0.043992 -0.278801 5 6 0 0.725392 -1.100502 0.279256 6 1 0 1.722253 -0.001526 -1.338000 7 1 0 1.199916 -2.040436 0.011774 8 1 0 0.695139 -1.045095 1.362093 9 6 0 -1.983678 1.063005 -0.420132 10 1 0 -2.543287 1.858214 0.034404 11 1 0 -1.808406 1.147403 -1.476776 12 6 0 -1.532695 0.044054 0.278801 13 6 0 -0.725437 -1.100474 -0.279255 14 1 0 -1.722253 -0.001455 1.338000 15 1 0 -1.199998 -2.040388 -0.011771 16 1 0 -0.695181 -1.045069 -1.362091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073369 0.000000 3 H 1.074402 1.824545 0.000000 4 C 1.315353 2.090981 2.091757 0.000000 5 C 2.506723 3.486659 2.767640 1.507658 0.000000 6 H 2.071821 2.414917 3.041424 1.076989 2.194766 7 H 3.226757 4.123791 3.560675 2.130731 1.086368 8 H 2.644142 3.714127 2.461576 2.140127 1.084675 9 C 4.055403 4.612490 4.240945 3.663776 3.536802 10 H 4.612490 5.087114 4.639334 4.472487 4.415679 11 H 4.240945 4.639334 4.669596 3.716938 3.815346 12 C 3.663776 4.472487 3.716939 3.115693 2.531594 13 C 3.536802 4.415679 3.815346 2.531594 1.554619 14 H 3.963538 4.851490 3.715488 3.634667 2.884408 15 H 4.466896 5.404771 4.629049 3.447254 2.162223 16 H 3.846618 4.547456 4.374238 2.706106 2.171434 6 7 8 9 10 6 H 0.000000 7 H 2.500376 0.000000 8 H 3.071563 1.751818 0.000000 9 C 3.963538 4.466896 3.846618 0.000000 10 H 4.851490 5.404771 4.547456 1.073369 0.000000 11 H 3.715488 4.629049 4.374238 1.074402 1.824545 12 C 3.634667 3.447254 2.706106 1.315353 2.090981 13 C 2.884408 2.162223 2.171434 2.506723 3.486659 14 H 4.361834 3.802024 2.633163 2.071821 2.414917 15 H 3.802024 2.400029 2.543551 3.226757 4.123791 16 H 2.633163 2.543551 3.058458 2.644142 3.714127 11 12 13 14 15 11 H 0.000000 12 C 2.091757 0.000000 13 C 2.767640 1.507658 0.000000 14 H 3.041424 1.076989 2.194766 0.000000 15 H 3.560675 2.130731 1.086368 2.500376 0.000000 16 H 2.461576 2.140127 1.084675 3.071563 1.751818 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3489034 2.3765087 1.8645542 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.8548492549 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.691333686 A.U. after 8 cycles Convg = 0.6678D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000349829 -0.000168776 0.000167159 2 1 0.000022462 -0.000009846 0.000018989 3 1 0.000065770 -0.000042697 0.000019384 4 6 -0.000063736 0.000132521 0.000003091 5 6 0.000019802 0.000045261 -0.000071580 6 1 -0.000041291 0.000038739 -0.000001107 7 1 0.000001112 0.000011134 -0.000018960 8 1 0.000010482 -0.000006343 -0.000010220 9 6 -0.000349836 -0.000168761 -0.000167159 10 1 -0.000022462 -0.000009845 -0.000018989 11 1 -0.000065771 -0.000042694 -0.000019384 12 6 0.000063741 0.000132518 -0.000003091 13 6 -0.000019801 0.000045262 0.000071580 14 1 0.000041293 0.000038738 0.000001107 15 1 -0.000001112 0.000011134 0.000018960 16 1 -0.000010481 -0.000006343 0.000010220 ------------------------------------------------------------------- Cartesian Forces: Max 0.000349836 RMS 0.000095620 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000162 Magnitude of corrector gradient = 0.0006605135 Magnitude of analytic gradient = 0.0006624778 Magnitude of difference = 0.0000184770 Angle between gradients (degrees)= 1.5914 Pt 39 Step number 2 out of a maximum of 20 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 = 0.31398 NET REACTION COORDINATE UP TO THIS POINT = 12.25410 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.004282 1.053434 0.430206 2 1 0 2.560459 1.852693 -0.021449 3 1 0 1.853309 1.119035 1.492832 4 6 0 1.529209 0.051626 -0.278865 5 6 0 0.726582 -1.098031 0.275386 6 1 0 1.695133 0.024660 -1.343480 7 1 0 1.201647 -2.035384 -0.000685 8 1 0 0.702156 -1.049808 1.358830 9 6 0 -2.004239 1.053514 -0.430208 10 1 0 -2.560384 1.852796 0.021446 11 1 0 -1.853264 1.119108 -1.492834 12 6 0 -1.529207 0.051688 0.278865 13 6 0 -0.726626 -1.098003 -0.275384 14 1 0 -1.695132 0.024730 1.343480 15 1 0 -1.201729 -2.035336 0.000688 16 1 0 -0.702198 -1.049782 -1.358828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073378 0.000000 3 H 1.075300 1.825202 0.000000 4 C 1.316091 2.091310 2.093636 0.000000 5 C 2.507048 3.486831 2.768948 1.507686 0.000000 6 H 2.073623 2.416250 3.044232 1.077805 2.195279 7 H 3.220355 4.118731 3.550439 2.130797 1.086523 8 H 2.642253 3.712543 2.459063 2.139911 1.084792 9 C 4.099824 4.652122 4.310807 3.675860 3.547449 10 H 4.652122 5.121023 4.709997 4.478747 4.424479 11 H 4.310807 4.709997 4.759504 3.748915 3.833785 12 C 3.675860 4.478747 3.748915 3.108854 2.531887 13 C 3.547449 4.424479 3.833785 2.531887 1.554079 14 H 3.946893 4.828512 3.716348 3.609585 2.875085 15 H 4.472527 5.410297 4.637867 3.448418 2.161570 16 H 3.866419 4.567042 4.400722 2.712674 2.171266 6 7 8 9 10 6 H 0.000000 7 H 2.508069 0.000000 8 H 3.072940 1.751893 0.000000 9 C 3.946893 4.472527 3.866419 0.000000 10 H 4.828512 5.410297 4.567042 1.073378 0.000000 11 H 3.716348 4.637867 4.400722 1.075300 1.825202 12 C 3.609585 3.448418 2.712674 1.316091 2.091310 13 C 2.875085 2.161570 2.171266 2.507048 3.486831 14 H 4.325927 3.800286 2.627138 2.073623 2.416250 15 H 3.800286 2.403377 2.537832 3.220355 4.118731 16 H 2.627138 2.537832 3.059064 2.642253 3.712543 11 12 13 14 15 11 H 0.000000 12 C 2.093636 0.000000 13 C 2.768948 1.507686 0.000000 14 H 3.044232 1.077805 2.195279 0.000000 15 H 3.550439 2.130797 1.086523 2.508069 0.000000 16 H 2.459063 2.139911 1.084792 3.072940 1.751893 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3884951 2.3503971 1.8543847 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.6628973598 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.691401456 A.U. after 10 cycles Convg = 0.8663D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006611 -0.000736666 0.000027499 2 1 0.000027592 -0.000010650 0.000054340 3 1 0.000097876 -0.000166499 -0.000654409 4 6 0.000279626 0.000744310 0.000176565 5 6 0.000032440 -0.000015026 -0.000074074 6 1 -0.000071829 0.000145367 0.000627677 7 1 -0.000023108 0.000047414 -0.000012221 8 1 0.000021395 -0.000008257 -0.000068009 9 6 0.000006582 -0.000736668 -0.000027496 10 1 -0.000027592 -0.000010649 -0.000054340 11 1 -0.000097882 -0.000166495 0.000654408 12 6 -0.000279597 0.000744323 -0.000176567 13 6 -0.000032439 -0.000015025 0.000074075 14 1 0.000071835 0.000145364 -0.000627676 15 1 0.000023110 0.000047413 0.000012221 16 1 -0.000021396 -0.000008256 0.000068008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000744323 RMS 0.000296602 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= -0.0000060052 Current lowest Hessian eigenvalue = 0.0000973655 Pt 40 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.004365 1.053172 0.430094 2 1 0 2.561316 1.852172 -0.020995 3 1 0 1.852429 1.118673 1.491686 4 6 0 1.529567 0.051785 -0.278402 5 6 0 0.726597 -1.097884 0.275297 6 1 0 1.696514 0.024889 -1.341994 7 1 0 1.201549 -2.035096 -0.001200 8 1 0 0.702302 -1.050143 1.358691 9 6 0 -2.004323 1.053252 -0.430096 10 1 0 -2.561241 1.852275 0.020992 11 1 0 -1.852384 1.118746 -1.491687 12 6 0 -1.529565 0.051846 0.278402 13 6 0 -0.726641 -1.097855 -0.275295 14 1 0 -1.696513 0.024959 1.341994 15 1 0 -1.201631 -2.035048 0.001203 16 1 0 -0.702344 -1.050116 -1.358690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073348 0.000000 3 H 1.074408 1.824485 0.000000 4 C 1.315362 2.090971 2.091818 0.000000 5 C 2.506730 3.486662 2.767711 1.507674 0.000000 6 H 2.071819 2.414929 3.041450 1.076951 2.194764 7 H 3.219927 4.118278 3.549453 2.130612 1.086461 8 H 2.642270 3.712532 2.458504 2.139786 1.084718 9 C 4.099939 4.653030 4.309531 3.676183 3.547237 10 H 4.653030 5.122729 4.709734 4.479522 4.424702 11 H 4.309531 4.709734 4.756696 3.748075 3.832339 12 C 3.676183 4.479522 3.748075 3.109392 2.532224 13 C 3.547237 4.424702 3.832339 2.532224 1.554045 14 H 3.947820 4.829654 3.716667 3.610263 2.875776 15 H 4.472075 5.410244 4.636246 3.448549 2.161358 16 H 3.866503 4.567732 4.399449 2.713418 2.171190 6 7 8 9 10 6 H 0.000000 7 H 2.507242 0.000000 8 H 3.072109 1.751766 0.000000 9 C 3.947820 4.472075 3.866503 0.000000 10 H 4.829654 5.410244 4.567732 1.073348 0.000000 11 H 3.716667 4.636246 4.399449 1.074408 1.824485 12 C 3.610263 3.448549 2.713418 1.315362 2.090971 13 C 2.875776 2.161358 2.171190 2.506730 3.486662 14 H 4.326249 3.800890 2.628771 2.071819 2.414929 15 H 3.800890 2.403181 2.537276 3.219927 4.118278 16 H 2.628771 2.537276 3.058952 2.642270 3.712532 11 12 13 14 15 11 H 0.000000 12 C 2.091818 0.000000 13 C 2.767711 1.507674 0.000000 14 H 3.041450 1.076951 2.194764 0.000000 15 H 3.549453 2.130612 1.086461 2.507242 0.000000 16 H 2.458504 2.139786 1.084718 3.072109 1.751766 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): 5.3915202 2.3501672 1.8542520 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.6971974021 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.691405423 A.U. after 8 cycles Convg = 0.2863D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000314160 -0.000150882 0.000144267 2 1 0.000019873 -0.000006101 0.000011812 3 1 0.000060055 -0.000042590 0.000036358 4 6 -0.000050898 0.000119557 0.000014362 5 6 0.000020120 0.000039078 -0.000054466 6 1 -0.000039013 0.000038474 -0.000023926 7 1 0.000000403 0.000008578 -0.000013648 8 1 0.000008296 -0.000006121 -0.000006560 9 6 -0.000314166 -0.000150870 -0.000144266 10 1 -0.000019873 -0.000006100 -0.000011812 11 1 -0.000060057 -0.000042587 -0.000036358 12 6 0.000050903 0.000119554 -0.000014362 13 6 -0.000020119 0.000039079 0.000054466 14 1 0.000039015 0.000038473 0.000023926 15 1 -0.000000403 0.000008577 0.000013648 16 1 -0.000008296 -0.000006120 0.000006561 ------------------------------------------------------------------- Cartesian Forces: Max 0.000314166 RMS 0.000085528 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000001714 Magnitude of corrector gradient = 0.0005804745 Magnitude of analytic gradient = 0.0005925572 Magnitude of difference = 0.0000483158 Angle between gradients (degrees)= 4.5714 Pt 40 Step number 2 out of a maximum of 20 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 = 0.31415 NET REACTION COORDINATE UP TO THIS POINT = 12.56825 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.024400 1.043469 0.439844 2 1 0 2.577483 1.846997 -0.008029 3 1 0 1.897216 1.089117 1.506770 4 6 0 1.525623 0.059820 -0.278388 5 6 0 0.727896 -1.095594 0.271119 6 1 0 1.668457 0.052487 -1.346769 7 1 0 1.203451 -2.029899 -0.014718 8 1 0 0.709888 -1.055683 1.355092 9 6 0 -2.024358 1.043550 -0.439846 10 1 0 -2.577408 1.847101 0.008026 11 1 0 -1.897172 1.089191 -1.506772 12 6 0 -1.525621 0.059882 0.278388 13 6 0 -0.727940 -1.095565 -0.271117 14 1 0 -1.668454 0.052556 1.346769 15 1 0 -1.203533 -2.029850 0.014721 16 1 0 -0.709931 -1.055656 -1.355091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073382 0.000000 3 H 1.075449 1.825311 0.000000 4 C 1.316131 2.091293 2.093878 0.000000 5 C 2.506986 3.486795 2.768954 1.507749 0.000000 6 H 2.073820 2.416365 3.044605 1.077912 2.195519 7 H 3.213436 4.113190 3.538997 2.130784 1.086637 8 H 2.640465 3.711005 2.456200 2.139633 1.084858 9 C 4.143223 4.691368 4.378371 3.687297 3.557571 10 H 4.691368 5.154916 4.779439 4.484559 4.433250 11 H 4.378371 4.779439 4.845494 3.779426 3.850346 12 C 3.687297 4.484559 3.779426 3.101626 2.532492 13 C 3.557571 4.433250 3.850346 2.532492 1.553538 14 H 3.929580 4.804527 3.716728 3.583757 2.866665 15 H 4.477228 5.415399 4.644223 3.449772 2.160785 16 H 3.886474 4.587707 4.425779 2.720529 2.171059 6 7 8 9 10 6 H 0.000000 7 H 2.515336 0.000000 8 H 3.073589 1.751880 0.000000 9 C 3.929580 4.477228 3.886474 0.000000 10 H 4.804527 5.415399 4.587707 1.073382 0.000000 11 H 3.716728 4.644223 4.425779 1.075449 1.825311 12 C 3.583757 3.449772 2.720529 1.316131 2.091293 13 C 2.866665 2.160785 2.171059 2.506986 3.486795 14 H 4.288370 3.799751 2.623886 2.073820 2.416365 15 H 3.799751 2.407164 2.531161 3.213436 4.113190 16 H 2.623886 2.531161 3.059572 2.640465 3.711005 11 12 13 14 15 11 H 0.000000 12 C 2.093878 0.000000 13 C 2.768954 1.507749 0.000000 14 H 3.044605 1.077912 2.195519 0.000000 15 H 3.538997 2.130784 1.086637 2.515336 0.000000 16 H 2.456200 2.139633 1.084858 3.073589 1.751880 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4321987 2.3254524 1.8444861 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.5135214612 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.691466198 A.U. after 10 cycles Convg = 0.8872D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000042967 -0.000714163 0.000045183 2 1 0.000015667 -0.000012811 0.000065483 3 1 0.000084850 -0.000159341 -0.000752450 4 6 0.000313135 0.000723755 0.000150968 5 6 0.000032992 -0.000028151 -0.000073608 6 1 -0.000067745 0.000134783 0.000720428 7 1 -0.000034585 0.000058987 -0.000000456 8 1 0.000020370 -0.000003066 -0.000085723 9 6 0.000042937 -0.000714163 -0.000045184 10 1 -0.000015668 -0.000012811 -0.000065483 11 1 -0.000084856 -0.000159336 0.000752451 12 6 -0.000313105 0.000723766 -0.000150967 13 6 -0.000032993 -0.000028149 0.000073608 14 1 0.000067751 0.000134779 -0.000720429 15 1 0.000034588 0.000058986 0.000000455 16 1 -0.000020370 -0.000003065 0.000085724 ------------------------------------------------------------------- Cartesian Forces: Max 0.000752451 RMS 0.000311152 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= -0.0000440256 Current lowest Hessian eigenvalue = 0.0001070332 Pt 41 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.024825 1.043181 0.439711 2 1 0 2.579110 1.846146 -0.007560 3 1 0 1.896214 1.089149 1.505397 4 6 0 1.526371 0.059791 -0.277752 5 6 0 0.727841 -1.095289 0.271213 6 1 0 1.670707 0.052087 -1.344907 7 1 0 1.203172 -2.029586 -0.014688 8 1 0 0.709699 -1.055603 1.355093 9 6 0 -2.024783 1.043262 -0.439712 10 1 0 -2.579036 1.846249 0.007557 11 1 0 -1.896170 1.089223 -1.505398 12 6 0 -1.526369 0.059853 0.277752 13 6 0 -0.727885 -1.095260 -0.271211 14 1 0 -1.670705 0.052156 1.344907 15 1 0 -1.203253 -2.029538 0.014691 16 1 0 -0.709741 -1.055577 -1.355092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073329 0.000000 3 H 1.074402 1.824398 0.000000 4 C 1.315395 2.091011 2.091884 0.000000 5 C 2.506713 3.486681 2.767683 1.507721 0.000000 6 H 2.071842 2.415024 3.041477 1.076900 2.194838 7 H 3.213019 4.112731 3.538004 2.130530 1.086550 8 H 2.640526 3.711020 2.455681 2.139449 1.084758 9 C 4.143996 4.693315 4.377187 3.688379 3.557492 10 H 4.693315 5.158169 4.779601 4.486335 4.433689 11 H 4.377187 4.779601 4.842216 3.778973 3.848879 12 C 3.688379 4.486335 3.778973 3.102871 2.532954 13 C 3.557492 4.433689 3.848879 2.532954 1.553500 14 H 3.931724 4.807130 3.718067 3.585300 2.867486 15 H 4.476911 5.415505 4.642748 3.449880 2.160498 16 H 3.886380 4.588287 4.424165 2.721195 2.170964 6 7 8 9 10 6 H 0.000000 7 H 2.514247 0.000000 8 H 3.072542 1.751702 0.000000 9 C 3.931724 4.476911 3.886380 0.000000 10 H 4.807130 5.415505 4.588287 1.073329 0.000000 11 H 3.718067 4.642748 4.424165 1.074402 1.824398 12 C 3.585300 3.449880 2.721195 1.315395 2.091011 13 C 2.867486 2.160498 2.170964 2.506713 3.486681 14 H 4.289538 3.800174 2.625559 2.071842 2.415024 15 H 3.800174 2.406604 2.530734 3.213019 4.112731 16 H 2.625559 2.530734 3.059397 2.640526 3.711020 11 12 13 14 15 11 H 0.000000 12 C 2.091884 0.000000 13 C 2.767683 1.507721 0.000000 14 H 3.041477 1.076900 2.194838 0.000000 15 H 3.538004 2.130530 1.086550 2.514247 0.000000 16 H 2.455681 2.139449 1.084758 3.072542 1.751702 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): 5.4362337 2.3245100 1.8439633 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.5437965092 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.691470833 A.U. after 8 cycles Convg = 0.7452D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000280190 -0.000150977 0.000109416 2 1 0.000011375 -0.000002369 -0.000001995 3 1 0.000050440 -0.000042747 0.000059282 4 6 -0.000040415 0.000117059 0.000042367 5 6 0.000017940 0.000039682 -0.000035842 6 1 -0.000036715 0.000038133 -0.000052244 7 1 -0.000000127 0.000005993 -0.000006629 8 1 0.000003620 -0.000004780 -0.000003713 9 6 -0.000280195 -0.000150967 -0.000109416 10 1 -0.000011375 -0.000002368 0.000001995 11 1 -0.000050441 -0.000042745 -0.000059283 12 6 0.000040419 0.000117057 -0.000042368 13 6 -0.000017939 0.000039683 0.000035842 14 1 0.000036717 0.000038132 0.000052244 15 1 0.000000127 0.000005992 0.000006629 16 1 -0.000003620 -0.000004779 0.000003713 ------------------------------------------------------------------- Cartesian Forces: Max 0.000280195 RMS 0.000078334 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000004406 Magnitude of corrector gradient = 0.0005264696 Magnitude of analytic gradient = 0.0005427170 Magnitude of difference = 0.0001210911 Angle between gradients (degrees)= 12.8894 Pt 41 Step number 2 out of a maximum of 20 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 = 0.31399 NET REACTION COORDINATE UP TO THIS POINT = 12.88225 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.044512 1.033247 0.449103 2 1 0 2.594423 1.841134 0.005189 3 1 0 1.941075 1.058517 1.519340 4 6 0 1.522093 0.068107 -0.277407 5 6 0 0.729120 -1.093045 0.267046 6 1 0 1.641790 0.080803 -1.348615 7 1 0 1.205121 -2.024236 -0.028366 8 1 0 0.717242 -1.061421 1.351414 9 6 0 -2.044470 1.033329 -0.449104 10 1 0 -2.594349 1.841238 -0.005192 11 1 0 -1.941032 1.058593 -1.519341 12 6 0 -1.522090 0.068168 0.277407 13 6 0 -0.729164 -1.093016 -0.267045 14 1 0 -1.641787 0.080871 1.348615 15 1 0 -1.205203 -2.024187 0.028369 16 1 0 -0.717285 -1.061394 -1.351413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073379 0.000000 3 H 1.075521 1.825378 0.000000 4 C 1.316144 2.091262 2.093982 0.000000 5 C 2.506894 3.486736 2.768807 1.507816 0.000000 6 H 2.073915 2.416415 3.044776 1.077949 2.195734 7 H 3.206362 4.107599 3.527093 2.130819 1.086720 8 H 2.638834 3.709576 2.453590 2.139317 1.084894 9 C 4.186472 4.730567 4.445220 3.698852 3.567512 10 H 4.730567 5.188782 4.848393 4.490344 4.441799 11 H 4.445220 4.848393 4.929943 3.810078 3.866580 12 C 3.698852 4.490344 3.810078 3.094328 2.533076 13 C 3.567512 4.441799 3.866580 2.533076 1.553012 14 H 3.912153 4.780041 3.717773 3.557281 2.858159 15 H 4.481692 5.420185 4.650282 3.450990 2.159999 16 H 3.906008 4.607868 4.449957 2.728383 2.170829 6 7 8 9 10 6 H 0.000000 7 H 2.522880 0.000000 8 H 3.074024 1.751808 0.000000 9 C 3.912153 4.481692 3.906008 0.000000 10 H 4.780041 5.420185 4.607868 1.073379 0.000000 11 H 3.717773 4.650282 4.449957 1.075521 1.825378 12 C 3.557281 3.450990 2.728383 1.316144 2.091262 13 C 2.858159 2.159999 2.170829 2.506894 3.486736 14 H 4.249344 3.799005 2.621041 2.073915 2.416415 15 H 3.799005 2.410992 2.524512 3.206362 4.107599 16 H 2.621041 2.524512 3.059925 2.638834 3.709576 11 12 13 14 15 11 H 0.000000 12 C 2.093982 0.000000 13 C 2.768807 1.507816 0.000000 14 H 3.044776 1.077949 2.195734 0.000000 15 H 3.527093 2.130819 1.086720 2.522880 0.000000 16 H 2.453590 2.139317 1.084894 3.074024 1.751808 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4788502 2.3009380 1.8345010 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.3717399023 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.691524190 A.U. after 10 cycles Convg = 0.8991D-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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 4.55D-02 4.92D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 1.16D-03 9.05D-03. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 7.11D-06 3.58D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 4.58D-08 4.00D-05. 40 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 2.66D-10 2.76D-06. Inverted reduced A of dimension 220 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000069500 -0.000667670 0.000052367 2 1 0.000014894 -0.000014411 0.000074750 3 1 0.000064716 -0.000135660 -0.000790627 4 6 0.000314907 0.000686737 0.000114880 5 6 0.000031196 -0.000036962 -0.000071072 6 1 -0.000050850 0.000114552 0.000759675 7 1 -0.000032394 0.000055036 0.000002790 8 1 0.000019599 -0.000001629 -0.000077803 9 6 0.000069473 -0.000667672 -0.000052367 10 1 -0.000014895 -0.000014411 -0.000074749 11 1 -0.000064722 -0.000135656 0.000790627 12 6 -0.000314879 0.000686749 -0.000114880 13 6 -0.000031197 -0.000036961 0.000071072 14 1 0.000050854 0.000114549 -0.000759675 15 1 0.000032396 0.000055035 -0.000002790 16 1 -0.000019599 -0.000001628 0.000077802 ------------------------------------------------------------------- Cartesian Forces: Max 0.000790627 RMS 0.000309688 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= -0.0000458961 Current lowest Hessian eigenvalue = 0.0001692910 Pt 42 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.044786 1.033030 0.448483 2 1 0 2.595114 1.840714 0.004842 3 1 0 1.940948 1.058227 1.517641 4 6 0 1.522361 0.068189 -0.277114 5 6 0 0.729096 -1.092854 0.267088 6 1 0 1.642461 0.080944 -1.347272 7 1 0 1.204983 -2.023999 -0.028322 8 1 0 0.717169 -1.061317 1.351368 9 6 0 -2.044744 1.033112 -0.448484 10 1 0 -2.595040 1.840819 -0.004845 11 1 0 -1.940906 1.058303 -1.517643 12 6 0 -1.522359 0.068250 0.277114 13 6 0 -0.729140 -1.092825 -0.267086 14 1 0 -1.642458 0.081012 1.347272 15 1 0 -1.205064 -2.023951 0.028325 16 1 0 -0.717212 -1.061291 -1.351366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073327 0.000000 3 H 1.074484 1.824494 0.000000 4 C 1.315423 2.090967 2.092018 0.000000 5 C 2.506656 3.486634 2.767602 1.507795 0.000000 6 H 2.071972 2.415067 3.041694 1.076952 2.195039 7 H 3.205938 4.107259 3.525871 2.130699 1.086631 8 H 2.638950 3.709662 2.453111 2.139175 1.084804 9 C 4.186741 4.731385 4.444325 3.699282 3.567347 10 H 4.731385 5.190162 4.848257 4.491029 4.441876 11 H 4.444325 4.848257 4.927650 3.809653 3.865443 12 C 3.699282 4.491029 3.809653 3.094752 2.533242 13 C 3.567347 4.441876 3.865443 2.533242 1.552996 14 H 3.912790 4.780762 3.718168 3.557369 2.858151 15 H 4.481427 5.420105 4.649223 3.450969 2.159843 16 H 3.905671 4.607866 4.448525 2.728631 2.170760 6 7 8 9 10 6 H 0.000000 7 H 2.522262 0.000000 8 H 3.073042 1.751646 0.000000 9 C 3.912790 4.481427 3.905671 0.000000 10 H 4.780762 5.420105 4.607866 1.073327 0.000000 11 H 3.718168 4.649223 4.448525 1.074484 1.824494 12 C 3.557369 3.450969 2.728631 1.315423 2.090967 13 C 2.858151 2.159843 2.170760 2.506656 3.486634 14 H 4.248678 3.798849 2.621598 2.071972 2.415067 15 H 3.798849 2.410712 2.524299 3.205938 4.107259 16 H 2.621598 2.524299 3.059774 2.638950 3.709662 11 12 13 14 15 11 H 0.000000 12 C 2.092018 0.000000 13 C 2.767602 1.507795 0.000000 14 H 3.041694 1.076952 2.195039 0.000000 15 H 3.525871 2.130699 1.086631 2.522262 0.000000 16 H 2.453111 2.139175 1.084804 3.073042 1.751646 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4821488 2.3007205 1.8343554 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.4097212104 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.691529206 A.U. after 8 cycles Convg = 0.4751D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000255324 -0.000132516 0.000108162 2 1 0.000016430 -0.000008439 0.000013576 3 1 0.000045722 -0.000032304 0.000011393 4 6 -0.000040765 0.000099934 0.000016733 5 6 0.000013369 0.000039193 -0.000052539 6 1 -0.000027201 0.000028671 0.000002083 7 1 0.000000086 0.000009659 -0.000014139 8 1 0.000007254 -0.000004192 -0.000009271 9 6 -0.000255329 -0.000132506 -0.000108162 10 1 -0.000016430 -0.000008438 -0.000013576 11 1 -0.000045722 -0.000032306 -0.000011387 12 6 0.000040790 0.000099924 -0.000016727 13 6 -0.000013367 0.000039194 0.000052539 14 1 0.000027202 0.000028670 -0.000002083 15 1 -0.000000086 0.000009658 0.000014139 16 1 -0.000007276 -0.000004203 0.000009260 ------------------------------------------------------------------- Cartesian Forces: Max 0.000255329 RMS 0.000069719 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000102 Magnitude of corrector gradient = 0.0004830561 Magnitude of analytic gradient = 0.0004830292 Magnitude of difference = 0.0000162468 Angle between gradients (degrees)= 1.9272 Pt 42 Step number 2 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.045203 1.032967 0.448818 2 1 0 2.596216 1.840184 0.005212 3 1 0 1.940520 1.058796 1.517797 4 6 0 1.522940 0.067941 -0.276618 5 6 0 0.728927 -1.092584 0.267523 6 1 0 1.643925 0.080057 -1.346598 7 1 0 1.204759 -2.023945 -0.027218 8 1 0 0.716357 -1.060622 1.351756 9 6 0 -2.045162 1.033049 -0.448820 10 1 0 -2.596142 1.840289 -0.005215 11 1 0 -1.940478 1.058872 -1.517798 12 6 0 -1.522937 0.068002 0.276618 13 6 0 -0.728970 -1.092555 -0.267522 14 1 0 -1.643922 0.080125 1.346598 15 1 0 -1.204840 -2.023896 0.027221 16 1 0 -0.716400 -1.060595 -1.351755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073313 0.000000 3 H 1.074402 1.824395 0.000000 4 C 1.315406 2.090980 2.091911 0.000000 5 C 2.506676 3.486647 2.767595 1.507768 0.000000 6 H 2.071854 2.415015 3.041489 1.076866 2.194925 7 H 3.205880 4.107152 3.525862 2.130592 1.086610 8 H 2.638986 3.709680 2.453177 2.139119 1.084777 9 C 4.187701 4.732864 4.444537 3.700329 3.567496 10 H 4.732863 5.192368 4.848876 4.492406 4.442095 11 H 4.444537 4.848876 4.927168 3.810215 3.865470 12 C 3.700329 4.492406 3.810215 3.095712 2.533364 13 C 3.567496 4.442095 3.865470 2.533364 1.552977 14 H 3.914532 4.782874 3.719587 3.558650 2.858331 15 H 4.481623 5.420298 4.649527 3.450925 2.159755 16 H 3.905320 4.607527 4.448075 2.728398 2.170726 6 7 8 9 10 6 H 0.000000 7 H 2.521994 0.000000 8 H 3.072889 1.751599 0.000000 9 C 3.914532 4.481623 3.905319 0.000000 10 H 4.782875 5.420298 4.607526 1.073313 0.000000 11 H 3.719588 4.649527 4.448075 1.074402 1.824395 12 C 3.558650 3.450925 2.728397 1.315406 2.090980 13 C 2.858331 2.159755 2.170726 2.506676 3.486647 14 H 4.250087 3.798613 2.621497 2.071854 2.415015 15 H 3.798613 2.410214 2.524537 3.205880 4.107152 16 H 2.621497 2.524538 3.059700 2.638986 3.709680 11 12 13 14 15 11 H 0.000000 12 C 2.091911 0.000000 13 C 2.767595 1.507768 0.000000 14 H 3.041489 1.076866 2.194925 0.000000 15 H 3.525862 2.130592 1.086610 2.521993 0.000000 16 H 2.453177 2.139119 1.084777 3.072889 1.751599 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4836937 2.2997022 1.8338451 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.4030938512 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.691529123 A.U. after 8 cycles Convg = 0.2965D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000250317 -0.000127504 0.000089880 2 1 0.000019314 -0.000003485 0.000000857 3 1 0.000042504 -0.000029940 0.000074967 4 6 -0.000051280 0.000101195 0.000031802 5 6 0.000013325 0.000041927 -0.000040641 6 1 -0.000024029 0.000029501 -0.000063728 7 1 0.000009268 -0.000004232 -0.000016622 8 1 0.000004993 -0.000007477 0.000011322 9 6 -0.000250324 -0.000127488 -0.000089883 10 1 -0.000019315 -0.000003483 -0.000000858 11 1 -0.000042508 -0.000029935 -0.000074972 12 6 0.000051267 0.000101194 -0.000031803 13 6 -0.000013327 0.000041924 0.000040636 14 1 0.000024031 0.000029499 0.000063727 15 1 -0.000009266 -0.000004230 0.000016622 16 1 -0.000004971 -0.000007466 -0.000011306 ------------------------------------------------------------------- Cartesian Forces: Max 0.000250324 RMS 0.000070495 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000475 Magnitude of corrector gradient = 0.0004690579 Magnitude of analytic gradient = 0.0004884033 Magnitude of difference = 0.0001368351 Angle between gradients (degrees)= 16.2702 Pt 42 Step number 3 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.044787 1.033008 0.448603 2 1 0 2.595152 1.840644 0.004906 3 1 0 1.940854 1.058269 1.517815 4 6 0 1.522436 0.068135 -0.276986 5 6 0 0.729048 -1.092806 0.267218 6 1 0 1.642641 0.080829 -1.347196 7 1 0 1.204960 -2.024002 -0.028019 8 1 0 0.716926 -1.061160 1.351498 9 6 0 -2.044746 1.033090 -0.448605 10 1 0 -2.595079 1.840748 -0.004909 11 1 0 -1.940812 1.058345 -1.517817 12 6 0 -1.522433 0.068197 0.276985 13 6 0 -0.729092 -1.092777 -0.267216 14 1 0 -1.642638 0.080897 1.347196 15 1 0 -1.205041 -2.023954 0.028022 16 1 0 -0.716968 -1.061133 -1.351496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073333 0.000000 3 H 1.074549 1.824585 0.000000 4 C 1.315413 2.090926 2.092068 0.000000 5 C 2.506623 3.486586 2.767597 1.507782 0.000000 6 H 2.072019 2.415038 3.041810 1.077015 2.195086 7 H 3.205900 4.107215 3.525839 2.130684 1.086639 8 H 2.638935 3.709651 2.453088 2.139185 1.084809 9 C 4.186797 4.731435 4.444373 3.699375 3.567320 10 H 4.731435 5.190240 4.848262 4.491114 4.441803 11 H 4.444373 4.848262 4.927716 3.809759 3.865482 12 C 3.699375 4.491114 3.809759 3.094853 2.533218 13 C 3.567320 4.441803 3.865482 2.533218 1.552995 14 H 3.912939 4.780932 3.718303 3.557502 2.858116 15 H 4.481439 5.420067 4.649327 3.450942 2.159850 16 H 3.905519 4.607633 4.448464 2.728507 2.170761 6 7 8 9 10 6 H 0.000000 7 H 2.522322 0.000000 8 H 3.073115 1.751660 0.000000 9 C 3.912939 4.481439 3.905519 0.000000 10 H 4.780932 5.420067 4.607633 1.073333 0.000000 11 H 3.718303 4.649327 4.448464 1.074549 1.824585 12 C 3.557502 3.450942 2.728507 1.315413 2.090926 13 C 2.858116 2.159850 2.170761 2.506623 3.486586 14 H 4.248859 3.798767 2.621421 2.072019 2.415038 15 H 3.798767 2.410652 2.524384 3.205900 4.107215 16 H 2.621421 2.524384 3.059776 2.638935 3.709651 11 12 13 14 15 11 H 0.000000 12 C 2.092068 0.000000 13 C 2.767597 1.507782 0.000000 14 H 3.041810 1.077015 2.195086 0.000000 15 H 3.525839 2.130684 1.086639 2.522322 0.000000 16 H 2.453088 2.139185 1.084809 3.073115 1.751660 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4823705 2.3006380 1.8343422 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.4091381786 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.691529141 A.U. after 8 cycles Convg = 0.2605D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000262239 -0.000118485 0.000145450 2 1 0.000017409 -0.000008557 0.000024876 3 1 0.000050069 -0.000030256 -0.000037949 4 6 -0.000047649 0.000097868 -0.000023293 5 6 0.000015521 0.000023420 -0.000057598 6 1 -0.000031418 0.000026979 0.000048634 7 1 -0.000003318 0.000012802 -0.000011776 8 1 0.000009526 -0.000003777 -0.000014083 9 6 -0.000262241 -0.000118480 -0.000145446 10 1 -0.000017410 -0.000008557 -0.000024875 11 1 -0.000050069 -0.000030254 0.000037948 12 6 0.000047649 0.000097872 0.000023289 13 6 -0.000015517 0.000023423 0.000057602 14 1 0.000031418 0.000026979 -0.000048632 15 1 0.000003317 0.000012798 0.000011777 16 1 -0.000009526 -0.000003777 0.000014077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000262241 RMS 0.000073885 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000449 Magnitude of corrector gradient = 0.0004882828 Magnitude of analytic gradient = 0.0005118906 Magnitude of difference = 0.0001234997 Angle between gradients (degrees)= 13.9268 Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0000127351 Current lowest Hessian eigenvalue = 0.0000112809 Pt 42 Step number 4 out of a maximum of 20 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 = 0.31376 NET REACTION COORDINATE UP TO THIS POINT = 13.19601 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 4 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 2.065472 1.022763 0.457729 2 1 0 2.613292 1.834265 0.017934 3 1 0 1.984748 1.028348 1.530014 4 6 0 1.519322 0.076227 -0.275848 5 6 0 0.730150 -1.090001 0.263447 6 1 0 1.616986 0.108268 -1.348645 7 1 0 1.206483 -2.018276 -0.040765 8 1 0 0.723724 -1.066184 1.348097 9 6 0 -2.065431 1.022845 -0.457730 10 1 0 -2.613218 1.834370 -0.017937 11 1 0 -1.984706 1.028426 -1.530016 12 6 0 -1.519319 0.076288 0.275847 13 6 0 -0.730194 -1.089972 -0.263446 14 1 0 -1.616982 0.108335 1.348645 15 1 0 -1.206564 -2.018228 0.040768 16 1 0 -0.723767 -1.066157 -1.348095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073341 0.000000 3 H 1.075334 1.825091 0.000000 4 C 1.316186 2.091357 2.093870 0.000000 5 C 2.506911 3.486809 2.768684 1.507886 0.000000 6 H 2.073747 2.416450 3.044417 1.077710 2.195716 7 H 3.199106 4.101784 3.514963 2.130745 1.086799 8 H 2.637564 3.708423 2.451599 2.138989 1.084930 9 C 4.231126 4.772327 4.511663 3.712091 3.577637 10 H 4.772327 5.226633 4.918040 4.498385 4.450756 11 H 4.511663 4.918040 5.012021 3.841593 3.882613 12 C 3.712091 4.498385 3.841593 3.088317 2.533869 13 C 3.577637 4.450756 3.882613 2.533869 1.552488 14 H 3.897483 4.758659 3.721797 3.532196 2.850033 15 H 4.486391 5.425267 4.656603 3.452164 2.159178 16 H 3.924850 4.627575 4.472865 2.736093 2.170602 6 7 8 9 10 6 H 0.000000 7 H 2.530070 0.000000 8 H 3.074032 1.751705 0.000000 9 C 3.897483 4.486391 3.924850 0.000000 10 H 4.758659 5.425267 4.627575 1.073341 0.000000 11 H 3.721797 4.656603 4.472865 1.075334 1.825091 12 C 3.532196 3.452164 2.736093 1.316186 2.091357 13 C 2.850033 2.159178 2.170602 2.506911 3.486809 14 H 4.211166 3.798011 2.618855 2.073747 2.416449 15 H 3.798011 2.414424 2.518235 3.199106 4.101784 16 H 2.618855 2.518235 3.060177 2.637564 3.708423 11 12 13 14 15 11 H 0.000000 12 C 2.093870 0.000000 13 C 2.768684 1.507886 0.000000 14 H 3.044417 1.077710 2.195716 0.000000 15 H 3.514963 2.130745 1.086799 2.530070 0.000000 16 H 2.451599 2.138989 1.084930 3.074032 1.751705 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5304413 2.2752609 1.8235727 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.2213670690 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687356. SCF Done: E(RHF) = -231.691575358 A.U. after 10 cycles Convg = 0.8515D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000143633 -0.000666260 -0.000065323 2 1 0.000011738 -0.000009296 0.000038558 3 1 0.000031541 -0.000121396 -0.000637167 4 6 0.000343717 0.000669428 0.000225906 5 6 0.000028427 -0.000026681 -0.000030613 6 1 -0.000025149 0.000099128 0.000604386 7 1 -0.000032110 0.000056656 0.000006878 8 1 0.000014227 -0.000001586 -0.000079961 9 6 0.000143604 -0.000666264 0.000065323 10 1 -0.000011739 -0.000009295 -0.000038558 11 1 -0.000031546 -0.000121393 0.000637164 12 6 -0.000343690 0.000669441 -0.000225906 13 6 -0.000028426 -0.000026678 0.000030614 14 1 0.000025152 0.000099125 -0.000604384 15 1 0.000032113 0.000056655 -0.000006879 16 1 -0.000014226 -0.000001584 0.000079961 ------------------------------------------------------------------- Cartesian Forces: Max 0.000669441 RMS 0.000281263 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 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 = 0.31427 NET REACTION COORDINATE UP TO THIS POINT = 13.51028 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001309 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 -0.00122 0.31437 3 -0.00465 0.62859 4 -0.00964 0.94282 5 -0.01550 1.25706 6 -0.02166 1.57127 7 -0.02766 1.88548 8 -0.03324 2.19961 9 -0.03822 2.51366 10 -0.04255 2.82761 11 -0.04629 3.14152 12 -0.04954 3.45557 13 -0.05240 3.76974 14 -0.05491 4.08400 15 -0.05712 4.39829 16 -0.05907 4.71260 17 -0.06079 5.02691 18 -0.06230 5.34123 19 -0.06363 5.65554 20 -0.06481 5.96986 21 -0.06584 6.28417 22 -0.06674 6.59849 23 -0.06754 6.91283 24 -0.06823 7.22717 25 -0.06883 7.54151 26 -0.06936 7.85586 27 -0.06980 8.17019 28 -0.07018 8.48451 29 -0.07050 8.79879 30 -0.07077 9.11302 31 -0.07099 9.42715 32 -0.07117 9.74123 33 -0.07132 10.05529 34 -0.07145 10.36923 35 -0.07156 10.68342 36 -0.07167 10.99766 37 -0.07176 11.31153 38 -0.07185 11.62580 39 -0.07193 11.94012 40 -0.07201 12.25410 41 -0.07208 12.56825 42 -0.07215 12.88225 43 -0.07221 13.19601 44 -0.07226 13.51028 -------------------------------------------------------------------------- Total number of points: 43 Total number of gradient calculations: 51 Total number of Hessian calculations: 15 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.065472 1.022763 0.457729 2 1 0 2.613292 1.834265 0.017934 3 1 0 1.984748 1.028348 1.530014 4 6 0 1.519322 0.076227 -0.275848 5 6 0 0.730150 -1.090001 0.263447 6 1 0 1.616986 0.108268 -1.348645 7 1 0 1.206483 -2.018276 -0.040765 8 1 0 0.723724 -1.066184 1.348097 9 6 0 -2.065431 1.022845 -0.457730 10 1 0 -2.613218 1.834370 -0.017937 11 1 0 -1.984706 1.028426 -1.530016 12 6 0 -1.519319 0.076288 0.275847 13 6 0 -0.730194 -1.089972 -0.263446 14 1 0 -1.616982 0.108335 1.348645 15 1 0 -1.206564 -2.018228 0.040768 16 1 0 -0.723767 -1.066157 -1.348095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073341 0.000000 3 H 1.075334 1.825091 0.000000 4 C 1.316186 2.091357 2.093870 0.000000 5 C 2.506911 3.486809 2.768684 1.507886 0.000000 6 H 2.073747 2.416450 3.044417 1.077710 2.195716 7 H 3.199106 4.101784 3.514963 2.130745 1.086799 8 H 2.637564 3.708423 2.451599 2.138989 1.084930 9 C 4.231126 4.772327 4.511663 3.712091 3.577637 10 H 4.772327 5.226633 4.918040 4.498385 4.450756 11 H 4.511663 4.918040 5.012021 3.841593 3.882613 12 C 3.712091 4.498385 3.841593 3.088317 2.533869 13 C 3.577637 4.450756 3.882613 2.533869 1.552488 14 H 3.897483 4.758659 3.721797 3.532196 2.850033 15 H 4.486391 5.425267 4.656603 3.452164 2.159178 16 H 3.924850 4.627575 4.472865 2.736093 2.170602 6 7 8 9 10 6 H 0.000000 7 H 2.530070 0.000000 8 H 3.074032 1.751705 0.000000 9 C 3.897483 4.486391 3.924850 0.000000 10 H 4.758659 5.425267 4.627575 1.073341 0.000000 11 H 3.721797 4.656603 4.472865 1.075334 1.825091 12 C 3.532196 3.452164 2.736093 1.316186 2.091357 13 C 2.850033 2.159178 2.170602 2.506911 3.486809 14 H 4.211166 3.798011 2.618855 2.073747 2.416449 15 H 3.798011 2.414424 2.518235 3.199106 4.101784 16 H 2.618855 2.518235 3.060177 2.637564 3.708423 11 12 13 14 15 11 H 0.000000 12 C 2.093870 0.000000 13 C 2.768684 1.507886 0.000000 14 H 3.044417 1.077710 2.195716 0.000000 15 H 3.514963 2.130745 1.086799 2.530070 0.000000 16 H 2.451599 2.138989 1.084930 3.074032 1.751705 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5304413 2.2752609 1.8235727 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.16966 -11.16942 -11.16860 -11.16840 -11.15431 Alpha occ. eigenvalues -- -11.15431 -1.09875 -1.04741 -0.97653 -0.86526 Alpha occ. eigenvalues -- -0.75719 -0.75495 -0.64803 -0.63601 -0.60042 Alpha occ. eigenvalues -- -0.59504 -0.55592 -0.51977 -0.50198 -0.47246 Alpha occ. eigenvalues -- -0.46663 -0.36010 -0.35696 Alpha virt. eigenvalues -- 0.19215 0.19368 0.28420 0.28986 0.30609 Alpha virt. eigenvalues -- 0.32732 0.33136 0.35852 0.36340 0.37594 Alpha virt. eigenvalues -- 0.38442 0.38615 0.43684 0.50315 0.52765 Alpha virt. eigenvalues -- 0.59470 0.61894 0.84944 0.89775 0.93265 Alpha virt. eigenvalues -- 0.94327 0.95041 1.01876 1.02720 1.05433 Alpha virt. eigenvalues -- 1.08890 1.09170 1.11813 1.12247 1.14746 Alpha virt. eigenvalues -- 1.19761 1.22828 1.28138 1.30617 1.34584 Alpha virt. eigenvalues -- 1.34955 1.37084 1.40089 1.40327 1.44190 Alpha virt. eigenvalues -- 1.46258 1.48939 1.62489 1.62990 1.66665 Alpha virt. eigenvalues -- 1.71618 1.77825 1.97591 2.18190 2.27668 Alpha virt. eigenvalues -- 2.48291 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.185836 0.396235 0.399757 0.548342 -0.078616 -0.040354 2 H 0.396235 0.467750 -0.021819 -0.051177 0.002621 -0.002165 3 H 0.399757 -0.021819 0.471529 -0.054666 -0.001999 0.002320 4 C 0.548342 -0.051177 -0.054666 5.267875 0.268788 0.398226 5 C -0.078616 0.002621 -0.001999 0.268788 5.459809 -0.041361 6 H -0.040354 -0.002165 0.002320 0.398226 -0.041361 0.462438 7 H 0.000915 -0.000063 0.000067 -0.048448 0.387626 -0.000440 8 H 0.001882 0.000054 0.002346 -0.049931 0.391169 0.002263 9 C -0.000011 0.000009 0.000002 0.000818 0.000743 0.000025 10 H 0.000009 0.000000 0.000000 0.000008 -0.000071 0.000000 11 H 0.000002 0.000000 0.000000 0.000060 -0.000006 0.000032 12 C 0.000818 0.000008 0.000060 0.001075 -0.091751 0.000144 13 C 0.000743 -0.000071 -0.000006 -0.091751 0.246586 -0.000210 14 H 0.000025 0.000000 0.000032 0.000144 -0.000210 0.000013 15 H -0.000048 0.000001 0.000000 0.003914 -0.044720 -0.000032 16 H 0.000118 0.000000 0.000006 -0.001505 -0.041277 0.001934 7 8 9 10 11 12 1 C 0.000915 0.001882 -0.000011 0.000009 0.000002 0.000818 2 H -0.000063 0.000054 0.000009 0.000000 0.000000 0.000008 3 H 0.000067 0.002346 0.000002 0.000000 0.000000 0.000060 4 C -0.048448 -0.049931 0.000818 0.000008 0.000060 0.001075 5 C 0.387626 0.391169 0.000743 -0.000071 -0.000006 -0.091751 6 H -0.000440 0.002263 0.000025 0.000000 0.000032 0.000144 7 H 0.504486 -0.023294 -0.000048 0.000001 0.000000 0.003914 8 H -0.023294 0.500286 0.000118 0.000000 0.000006 -0.001505 9 C -0.000048 0.000118 5.185836 0.396235 0.399757 0.548342 10 H 0.000001 0.000000 0.396235 0.467750 -0.021819 -0.051177 11 H 0.000000 0.000006 0.399757 -0.021819 0.471529 -0.054666 12 C 0.003914 -0.001505 0.548342 -0.051177 -0.054666 5.267875 13 C -0.044720 -0.041277 -0.078616 0.002621 -0.001999 0.268788 14 H -0.000032 0.001934 -0.040354 -0.002165 0.002320 0.398226 15 H -0.001540 -0.000986 0.000915 -0.000063 0.000067 -0.048448 16 H -0.000986 0.002893 0.001882 0.000054 0.002346 -0.049931 13 14 15 16 1 C 0.000743 0.000025 -0.000048 0.000118 2 H -0.000071 0.000000 0.000001 0.000000 3 H -0.000006 0.000032 0.000000 0.000006 4 C -0.091751 0.000144 0.003914 -0.001505 5 C 0.246586 -0.000210 -0.044720 -0.041277 6 H -0.000210 0.000013 -0.000032 0.001934 7 H -0.044720 -0.000032 -0.001540 -0.000986 8 H -0.041277 0.001934 -0.000986 0.002893 9 C -0.078616 -0.040354 0.000915 0.001882 10 H 0.002621 -0.002165 -0.000063 0.000054 11 H -0.001999 0.002320 0.000067 0.002346 12 C 0.268788 0.398226 -0.048448 -0.049931 13 C 5.459809 -0.041361 0.387626 0.391169 14 H -0.041361 0.462438 -0.000440 0.002263 15 H 0.387626 -0.000440 0.504486 -0.023294 16 H 0.391169 0.002263 -0.023294 0.500286 Mulliken atomic charges: 1 1 C -0.415653 2 H 0.208616 3 H 0.202371 4 C -0.191774 5 C -0.457331 6 H 0.217166 7 H 0.222563 8 H 0.214041 9 C -0.415653 10 H 0.208616 11 H 0.202371 12 C -0.191774 13 C -0.457331 14 H 0.217166 15 H 0.222563 16 H 0.214041 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.004665 4 C 0.025392 5 C -0.020727 9 C -0.004665 12 C 0.025392 13 C -0.020727 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.903291 2 H 0.595864 3 H 0.395235 4 C -0.480299 5 C -0.914472 6 H 0.423384 7 H 0.501476 8 H 0.382103 9 C -0.903291 10 H 0.595864 11 H 0.395235 12 C -0.480299 13 C -0.914472 14 H 0.423384 15 H 0.501476 16 H 0.382103 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.087808 2 H 0.000000 3 H 0.000000 4 C -0.056915 5 C -0.030893 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.087808 10 H 0.000000 11 H 0.000000 12 C -0.056915 13 C -0.030893 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 723.6781 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.3630 Z= 0.0000 Tot= 0.3630 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.9517 YY= -38.1955 ZZ= -36.3212 XY= 0.0001 XZ= -0.5973 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1289 YY= 0.6273 ZZ= 2.5016 XY= 0.0001 XZ= -0.5973 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0005 YYY= -0.5913 ZZZ= 0.0000 XYY= -0.0003 XXY= 7.6803 XXZ= 0.0000 XZZ= 0.0000 YZZ= 1.1765 YYZ= 0.0000 XYZ= 0.9485 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -679.9106 YYYY= -258.8781 ZZZZ= -100.0072 XXXY= 0.0057 XXXZ= -38.4649 YYYX= 0.0027 YYYZ= 0.0007 ZZZX= -29.0157 ZZZY= 0.0006 XXYY= -131.7329 XXZZ= -117.7648 YYZZ= -63.0758 XXYZ= 0.0003 YYXZ= -11.6154 ZZXY= 0.0011 N-N= 2.192213670690D+02 E-N=-9.767002446703D+02 KE= 2.312705815273D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 36.597 0.000 52.582 4.446 0.000 52.050 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000143633 -0.000666260 -0.000065323 2 1 0.000011738 -0.000009296 0.000038558 3 1 0.000031541 -0.000121396 -0.000637167 4 6 0.000343717 0.000669428 0.000225906 5 6 0.000028427 -0.000026681 -0.000030613 6 1 -0.000025149 0.000099128 0.000604386 7 1 -0.000032110 0.000056656 0.000006878 8 1 0.000014227 -0.000001586 -0.000079961 9 6 0.000143604 -0.000666264 0.000065323 10 1 -0.000011739 -0.000009295 -0.000038558 11 1 -0.000031546 -0.000121393 0.000637164 12 6 -0.000343690 0.000669441 -0.000225906 13 6 -0.000028426 -0.000026678 0.000030614 14 1 0.000025152 0.000099125 -0.000604384 15 1 0.000032113 0.000056655 -0.000006879 16 1 -0.000014226 -0.000001584 0.000079961 ------------------------------------------------------------------- Cartesian Forces: Max 0.000669441 RMS 0.000281263 This type of calculation cannot be archived. CLIMB THE MOUNTAINS AND GET THEIR GOOD TIDINGS. NATURE'S PEACE WILL FLOW INTO YOU AS SUNSHINE FLOWS INTO TREES. THE WINDS WILL BLOW THEIR OWN FRESHNESS INTO YOU, AND CARES WILL DROP OFF LIKE AUTUMN LEAVES. -- JOHN MUIR Job cpu time: 0 days 0 hours 12 minutes 46.8 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 1 13:13:30 2012.