Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/65073/Gau-5286.inp -scrdir=/home/scan-user-1/run/65073/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 5287. 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.2857033.cx1b/rwf --------------------------------------------------------------- # irc=(forward,maxpoints=50,calcall) hf/3-21g geom=connectivity --------------------------------------------------------------- 1/10=4,18=10,22=1,38=1,42=50,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2/1,2,3; 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=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,18=10,22=1,42=50,44=3,71=1/23(3); 2/29=1/2; 7/8=1,9=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=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,18=10,22=1,42=50,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 7/8=1,9=1,25=1,44=-1/16; 99/5=20/99; ------------------- 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 = Full Hessian always ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-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 electric field. with respect to dipole field. 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. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.78D+01 3.36D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 8.07D-01 2.27D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.66D-03 2.23D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.32D-05 1.23D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.72D-07 1.00D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.29D-09 7.09D-06. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.32D-12 3.98D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.54D-14 2.29D-08. Inverted reduced A of dimension 318 with in-core refinement. Isotropic polarizability for W= 0.000000 61.62 Bohr**3. 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 0.084219 2 H 0.018027 3 H -0.009726 4 C -0.212493 5 C 0.084204 6 H 0.027453 7 H 0.018029 8 H -0.009715 9 C 0.084227 10 H 0.018025 11 H -0.009729 12 C -0.212501 13 C 0.084216 14 H 0.027455 15 H 0.018025 16 H -0.009717 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.092520 2 H 0.000000 3 H 0.000000 4 C -0.185040 5 C 0.092518 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.092523 10 H 0.000000 11 H 0.000000 12 C -0.185047 13 C 0.092525 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: 64.161 0.000 70.939 -5.804 0.000 49.764 Approx polarizability: 63.869 0.000 69.189 -7.400 0.000 45.877 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000011232 -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 1.314748 4 6 0 1.412454 0.006947 -0.277649 5 6 0 0.954253 -1.209699 0.253462 6 1 0 1.804275 0.002964 -1.279614 7 1 0 1.300852 -2.124628 -0.196596 8 1 0 0.833374 -1.280610 1.320166 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 -1.314758 12 6 0 -1.412462 0.007003 0.277653 13 6 0 -0.954299 -1.209657 -0.253462 14 1 0 -1.804282 0.003033 1.279618 15 1 0 -1.300951 -2.124567 0.196593 16 1 0 -0.833417 -1.280585 -1.320169 --------------------------------------------------------------------- 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 1.374491 2.124295 2.122579 0.000000 5 C 2.412801 3.385108 2.706074 1.404370 0.000000 6 H 2.111214 2.434988 3.055220 1.075859 2.131528 7 H 3.371957 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 2.401732 2.692323 3.146636 10 H 2.479792 2.631970 2.535786 3.476142 4.027438 11 H 2.401753 2.535803 3.090748 2.762921 3.428679 12 C 2.692339 3.476151 2.762922 2.878977 2.661256 13 C 3.146639 4.027435 3.428680 2.661246 1.974725 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 2.382667 6 7 8 9 10 6 H 0.000000 7 H 2.439879 0.000000 8 H 3.057625 1.797629 0.000000 9 C 3.215750 4.045697 3.467592 0.000000 10 H 4.042543 5.000099 4.173587 1.075596 0.000000 11 H 2.909692 4.156455 4.022986 1.073686 1.805406 12 C 3.573863 3.482934 2.790799 1.374495 2.124293 13 C 3.183264 2.434360 2.382670 2.412793 3.385100 14 H 4.423953 4.043267 2.933704 2.111223 2.434995 15 H 4.043267 2.631345 2.555391 3.371946 4.251513 16 H 2.933695 2.555372 3.122429 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 2.136023 1.076930 2.439870 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 4.0331164 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 231.7599728131 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) = -231.620545521 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 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 electric field. with respect to dipole field. 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. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.71D+01 3.30D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.84D-01 2.25D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.82D-03 2.10D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.13D-05 1.15D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.13D-07 9.74D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.47D-09 6.11D-06. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.91D-12 3.57D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.69D-14 2.22D-08. Inverted reduced A of dimension 318 with in-core refinement. Isotropic polarizability for W= 0.000000 61.36 Bohr**3. 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= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.012543119 -0.001230349 0.002182350 2 1 0.000060459 -0.000093653 -0.000008895 3 1 -0.000487663 -0.000161558 -0.000497900 4 6 0.000057404 0.003551336 -0.000338844 5 6 -0.012664108 -0.002331955 -0.001540038 6 1 0.000050119 0.000134732 0.000016773 7 1 -0.000007510 0.000193540 0.000169006 8 1 0.000403753 -0.000062262 -0.000256554 9 6 -0.012548942 -0.001232891 -0.002183505 10 1 -0.000059520 -0.000092115 0.000008962 11 1 0.000489251 -0.000160387 0.000500483 12 6 -0.000051607 0.003554231 0.000334590 13 6 0.012660981 -0.002336058 0.001539857 14 1 -0.000050282 0.000134875 -0.000016781 15 1 0.000009155 0.000192680 -0.000169093 16 1 -0.000404610 -0.000060165 0.000259591 ------------------------------------------------------------------- Cartesian Forces: Max 0.012664108 RMS 0.003793796 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 = 0.31438 NET REACTION COORDINATE UP TO THIS POINT = 0.31438 # 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 1.022552 1.199983 0.263449 2 1 0 1.303128 2.127775 -0.201594 3 1 0 0.800894 1.272839 1.310596 4 6 0 1.412436 0.013460 -0.278083 5 6 0 0.931328 -1.213555 0.250107 6 1 0 1.805894 0.005631 -1.279346 7 1 0 1.301279 -2.123280 -0.193951 8 1 0 0.841359 -1.282539 1.321164 9 6 0 -1.022501 1.200021 -0.263451 10 1 0 -1.303040 2.127828 0.201586 11 1 0 -0.800839 1.272861 -1.310598 12 6 0 -1.412438 0.013517 0.278084 13 6 0 -0.931377 -1.213517 -0.250105 14 1 0 -1.805900 0.005704 1.279346 15 1 0 -1.301365 -2.123228 0.193949 16 1 0 -0.841409 -1.282502 -1.321163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075076 0.000000 3 H 1.072826 1.808280 0.000000 4 C 1.361287 2.118520 2.117526 0.000000 5 C 2.415299 3.392162 2.706253 1.419865 0.000000 6 H 2.102455 2.432657 3.053464 1.075824 2.142547 7 H 3.366152 4.251063 3.748022 2.141283 1.077799 8 H 2.704534 3.763279 2.555720 2.136196 1.077041 9 C 2.111839 2.504617 2.409916 2.708700 3.147465 10 H 2.504616 2.637170 2.527340 3.474830 4.019900 11 H 2.409915 2.527340 3.071841 2.747865 3.408588 12 C 2.708706 3.474835 2.747873 2.879102 2.645699 13 C 3.147468 4.019901 3.408594 2.645697 1.928699 14 H 3.233958 4.045049 2.898616 3.575378 3.168334 15 H 4.055755 5.001087 4.147248 3.486110 2.411550 16 H 3.485409 4.181203 4.019089 2.801312 2.369860 6 7 8 9 10 6 H 0.000000 7 H 2.442331 0.000000 8 H 3.058163 1.792748 0.000000 9 C 3.233950 4.055750 3.485410 0.000000 10 H 4.045040 5.001085 4.181209 1.075076 0.000000 11 H 2.898605 4.147237 4.019087 1.072827 1.808280 12 C 3.575375 3.486112 2.801317 1.361287 2.118521 13 C 3.168329 2.411550 2.369862 2.415295 3.392160 14 H 4.426280 4.044470 2.944368 2.102457 2.432662 15 H 4.044465 2.631391 2.562936 3.366150 4.251064 16 H 2.944358 2.562933 3.132667 2.704527 3.763272 11 12 13 14 15 11 H 0.000000 12 C 2.117525 0.000000 13 C 2.706245 1.419865 0.000000 14 H 3.053464 1.075824 2.142548 0.000000 15 H 3.748014 2.141284 1.077798 2.442334 0.000000 16 H 2.555706 2.136195 1.077041 3.058163 1.792748 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): 4.5882962 4.0307641 2.4695944 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 231.7451181998 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) = -231.623964625 A.U. after 10 cycles Convg = 0.6681D-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 electric field. with respect to dipole field. 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. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.52D+01 3.13D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.74D-01 2.18D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.22D-03 1.80D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.73D-05 1.46D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.77D-07 9.75D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.85D-09 8.18D-06. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.32D-12 4.27D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.12D-14 2.41D-08. Inverted reduced A of dimension 318 with in-core refinement. Isotropic polarizability for W= 0.000000 60.63 Bohr**3. 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= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.022684591 -0.001869456 0.003939922 2 1 0.000350825 -0.000019507 0.000003371 3 1 -0.000827851 -0.000254589 -0.000674042 4 6 0.000015694 0.005623685 -0.000693996 5 6 -0.022883482 -0.003811127 -0.003339027 6 1 0.000163687 0.000213044 0.000035023 7 1 -0.000088021 0.000251771 0.000248649 8 1 0.000530351 -0.000133927 -0.000223984 9 6 -0.022685142 -0.001867745 -0.003940477 10 1 -0.000350845 -0.000019613 -0.000003281 11 1 0.000827807 -0.000254477 0.000674498 12 6 -0.000014739 0.005623631 0.000693813 13 6 0.022883237 -0.003812383 0.003338982 14 1 -0.000163600 0.000213087 -0.000035029 15 1 0.000087965 0.000251566 -0.000248503 16 1 -0.000530477 -0.000133962 0.000224083 ------------------------------------------------------------------- Cartesian Forces: Max 0.022883482 RMS 0.006821955 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 = 0.31426 NET REACTION COORDINATE UP TO THIS POINT = 0.62864 # 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 1.045501 1.198052 0.267141 2 1 0 1.308970 2.128607 -0.201496 3 1 0 0.790645 1.270244 1.306010 4 6 0 1.412376 0.019039 -0.278769 5 6 0 0.908243 -1.217226 0.246457 6 1 0 1.808383 0.007784 -1.278941 7 1 0 1.300128 -2.121745 -0.191617 8 1 0 0.846642 -1.284201 1.320875 9 6 0 -1.045451 1.198092 -0.267142 10 1 0 -1.308882 2.128660 0.201489 11 1 0 -0.790590 1.270267 -1.306012 12 6 0 -1.412377 0.019096 0.278770 13 6 0 -0.908292 -1.217189 -0.246456 14 1 0 -1.808387 0.007858 1.278941 15 1 0 -1.300214 -2.121693 0.191615 16 1 0 -0.846692 -1.284165 -1.320874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074695 0.000000 3 H 1.072107 1.810532 0.000000 4 C 1.350069 2.113514 2.112720 0.000000 5 C 2.419264 3.399389 2.706287 1.434700 0.000000 6 H 2.095017 2.430677 3.051486 1.075775 2.153541 7 H 3.361004 4.250373 3.742733 2.145496 1.078720 8 H 2.703976 3.765452 2.555102 2.139475 1.078264 9 C 2.158132 2.532482 2.418938 2.726025 3.148724 10 H 2.532481 2.648688 2.522868 3.476549 4.014053 11 H 2.418937 2.522867 3.053353 2.733836 3.388778 12 C 2.726029 3.476554 2.733843 2.879249 2.629603 13 C 3.148727 4.014054 3.388784 2.629601 1.882223 14 H 3.253457 4.050579 2.889519 3.577695 3.153876 15 H 4.065562 5.002743 4.137488 3.487426 2.387122 16 H 3.501940 4.188902 4.013277 2.808506 2.353891 6 7 8 9 10 6 H 0.000000 7 H 2.444482 0.000000 8 H 3.058303 1.787389 0.000000 9 C 3.253450 4.065558 3.501941 0.000000 10 H 4.050572 5.002741 4.188906 1.074695 0.000000 11 H 2.889508 4.137478 4.013274 1.072107 1.810531 12 C 3.577693 3.487427 2.808510 1.350069 2.113515 13 C 3.153872 2.387121 2.353892 2.419261 3.399388 14 H 4.429874 4.044826 2.953025 2.095019 2.430681 15 H 4.044822 2.628430 2.566244 3.361002 4.250374 16 H 2.953017 2.566242 3.137868 2.703970 3.765446 11 12 13 14 15 11 H 0.000000 12 C 2.112719 0.000000 13 C 2.706280 1.434700 0.000000 14 H 3.051486 1.075775 2.153543 0.000000 15 H 3.742726 2.145496 1.078720 2.444485 0.000000 16 H 2.555091 2.139474 1.078264 3.058303 1.787389 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): 4.5849453 4.0266975 2.4667040 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 231.7223882715 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) = -231.628956024 A.U. after 11 cycles Convg = 0.3464D-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 electric field. with respect to dipole field. 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. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.44D+01 2.90D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.60D-01 2.08D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.71D-03 2.00D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.03D-05 1.69D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.10D-07 1.07D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.10D-09 9.11D-06. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.47D-12 4.87D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.56D-14 2.47D-08. Inverted reduced A of dimension 319 with in-core refinement. Isotropic polarizability for W= 0.000000 59.64 Bohr**3. 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= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.029241156 -0.001582525 0.005332479 2 1 0.000879611 0.000032081 0.000123606 3 1 -0.000918663 -0.000290950 -0.000777010 4 6 -0.000091697 0.006006813 -0.001168399 5 6 -0.029358840 -0.004489910 -0.004755733 6 1 0.000315284 0.000202233 0.000059343 7 1 -0.000288063 0.000272078 0.000262134 8 1 0.000355725 -0.000149905 -0.000300432 9 6 -0.029241592 -0.001580936 -0.005332516 10 1 -0.000879640 0.000032104 -0.000123511 11 1 0.000918635 -0.000290854 0.000777030 12 6 0.000092454 0.006006836 0.001168164 13 6 0.029358523 -0.004491425 0.004755804 14 1 -0.000315192 0.000202266 -0.000059346 15 1 0.000288088 0.000272059 -0.000262062 16 1 -0.000355788 -0.000149964 0.000300449 ------------------------------------------------------------------- Cartesian Forces: Max 0.029358840 RMS 0.008734742 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 = 0.31426 NET REACTION COORDINATE UP TO THIS POINT = 0.94290 # 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 1.068635 1.196891 0.271187 2 1 0 1.319358 2.129418 -0.199904 3 1 0 0.782191 1.267949 1.301278 4 6 0 1.412227 0.023512 -0.279710 5 6 0 0.885174 -1.220549 0.242488 6 1 0 1.811847 0.009169 -1.278353 7 1 0 1.296868 -2.120192 -0.189717 8 1 0 0.848679 -1.285520 1.319338 9 6 0 -1.068585 1.196931 -0.271189 10 1 0 -1.319271 2.129471 0.199897 11 1 0 -0.782137 1.267973 -1.301279 12 6 0 -1.412228 0.023569 0.279712 13 6 0 -0.885223 -1.220513 -0.242487 14 1 0 -1.811851 0.009243 1.278353 15 1 0 -1.296953 -2.120141 0.189717 16 1 0 -0.848729 -1.285483 -1.319337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074428 0.000000 3 H 1.071534 1.812242 0.000000 4 C 1.341030 2.109463 2.108339 0.000000 5 C 2.424561 3.406832 2.706338 1.448504 0.000000 6 H 2.089048 2.429208 3.049461 1.075727 2.164229 7 H 3.356719 4.249682 3.737307 2.148692 1.079654 8 H 2.703583 3.767152 2.554398 2.141987 1.079426 9 C 2.204968 2.564545 2.429623 2.744343 3.150436 10 H 2.564544 2.668746 2.524163 3.482265 4.010489 11 H 2.429622 2.524163 3.036515 2.721676 3.369849 12 C 2.744347 3.482269 2.721682 2.879323 2.612905 13 C 3.150439 4.010490 3.369855 2.612903 1.835622 14 H 3.274460 4.060155 2.883387 3.580844 3.139960 15 H 4.074966 5.005561 4.127659 3.486441 2.360875 16 H 3.516850 4.197057 4.005938 2.811800 2.334510 6 7 8 9 10 6 H 0.000000 7 H 2.446326 0.000000 8 H 3.058090 1.781797 0.000000 9 C 3.274454 4.074962 3.516851 0.000000 10 H 4.060148 5.005559 4.197060 1.074428 0.000000 11 H 2.883378 4.127650 4.005936 1.071534 1.812242 12 C 3.580842 3.486442 2.811803 1.341030 2.109463 13 C 3.139956 2.360875 2.334511 2.424558 3.406831 14 H 4.434854 4.043990 2.959140 2.089049 2.429212 15 H 4.043987 2.621427 2.564445 3.356718 4.249683 16 H 2.959134 2.564443 3.137484 2.703578 3.767147 11 12 13 14 15 11 H 0.000000 12 C 2.108338 0.000000 13 C 2.706332 1.448504 0.000000 14 H 3.049461 1.075727 2.164230 0.000000 15 H 3.737301 2.148693 1.079654 2.446329 0.000000 16 H 2.554389 2.141986 1.079426 3.058090 1.781797 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): 4.5807337 4.0204925 2.4626828 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 231.6891143865 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) = -231.634821404 A.U. after 11 cycles Convg = 0.3006D-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 electric field. with respect to dipole field. 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. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.37D+01 2.70D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.47D-01 1.99D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.17D-03 2.23D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.70D-05 1.79D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.10D-07 1.08D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.08D-09 8.78D-06. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.66D-12 4.81D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.81D-14 2.53D-08. Inverted reduced A of dimension 319 with in-core refinement. Isotropic polarizability for W= 0.000000 58.57 Bohr**3. 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= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.032437104 -0.000852789 0.006267793 2 1 0.001561833 0.000067145 0.000308435 3 1 -0.000771071 -0.000257410 -0.000795978 4 6 -0.000269171 0.005137064 -0.001594022 5 6 -0.032018162 -0.004342325 -0.005674582 6 1 0.000463073 0.000111666 0.000087748 7 1 -0.000571857 0.000261791 0.000219835 8 1 0.000002917 -0.000125224 -0.000399590 9 6 -0.032437416 -0.000851153 -0.006267804 10 1 -0.001561852 0.000067197 -0.000308357 11 1 0.000771026 -0.000257335 0.000795985 12 6 0.000269758 0.005137067 0.001593812 13 6 0.032017903 -0.004343861 0.005674641 14 1 -0.000462995 0.000111694 -0.000087747 15 1 0.000571873 0.000261768 -0.000219767 16 1 -0.000002966 -0.000125295 0.000399599 ------------------------------------------------------------------- Cartesian Forces: Max 0.032437416 RMS 0.009578828 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 = 1.25714 # 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 1.092016 1.196386 0.275571 2 1 0 1.335226 2.130157 -0.196626 3 1 0 0.776123 1.266233 1.296643 4 6 0 1.411953 0.026860 -0.280873 5 6 0 0.862454 -1.223385 0.238264 6 1 0 1.816290 0.009535 -1.277532 7 1 0 1.291260 -2.118752 -0.188343 8 1 0 0.847408 -1.286431 1.316774 9 6 0 -1.091966 1.196428 -0.275572 10 1 0 -1.335139 2.130211 0.196620 11 1 0 -0.776069 1.266257 -1.296645 12 6 0 -1.411954 0.026916 0.280874 13 6 0 -0.862503 -1.223350 -0.238263 14 1 0 -1.816293 0.009610 1.277532 15 1 0 -1.291345 -2.118701 0.188343 16 1 0 -0.847459 -1.286395 -1.316773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074267 0.000000 3 H 1.071101 1.813509 0.000000 4 C 1.334085 2.106382 2.104492 0.000000 5 C 2.430922 3.414511 2.706624 1.461015 0.000000 6 H 2.084543 2.428336 3.047559 1.075694 2.174289 7 H 3.353365 4.249145 3.732114 2.150995 1.080533 8 H 2.703390 3.768477 2.553738 2.143810 1.080456 9 C 2.252451 2.601797 2.442640 2.763609 3.152662 10 H 2.601796 2.699165 2.532575 3.492650 4.009707 11 H 2.442639 2.532574 3.022324 2.712073 3.352465 12 C 2.763612 3.492653 2.712079 2.879238 2.595765 13 C 3.152665 4.009708 3.352470 2.595765 1.789569 14 H 3.297064 4.074548 2.880987 3.584760 3.126666 15 H 4.083849 5.009978 4.118317 3.483019 2.333010 16 H 3.530060 4.206147 3.997733 2.811169 2.312123 6 7 8 9 10 6 H 0.000000 7 H 2.447774 0.000000 8 H 3.057562 1.776272 0.000000 9 C 3.297058 4.083846 3.530061 0.000000 10 H 4.074542 5.009975 4.206150 1.074267 0.000000 11 H 2.880979 4.118309 3.997731 1.071101 1.813509 12 C 3.584758 3.483019 2.811171 1.334085 2.106382 13 C 3.126663 2.333009 2.312124 2.430920 3.414510 14 H 4.441173 4.041732 2.962527 2.084544 2.428339 15 H 4.041730 2.609931 2.557400 3.353364 4.249146 16 H 2.962522 2.557399 3.131796 2.703386 3.768473 11 12 13 14 15 11 H 0.000000 12 C 2.104491 0.000000 13 C 2.706619 1.461015 0.000000 14 H 3.047559 1.075694 2.174291 0.000000 15 H 3.732109 2.150996 1.080533 2.447777 0.000000 16 H 2.553730 2.143809 1.080456 3.057563 1.776272 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): 4.5761402 4.0114226 2.4574563 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 231.6430999490 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) = -231.640972694 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 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 electric field. with respect to dipole field. 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. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.31D+01 2.62D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.36D-01 1.90D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.56D-03 2.35D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.91D-05 1.78D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.97D-07 1.05D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.89D-09 7.96D-06. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.05D-12 4.42D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.85D-14 2.36D-08. Inverted reduced A of dimension 317 with in-core refinement. Isotropic polarizability for W= 0.000000 57.56 Bohr**3. 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= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.033108860 -0.000155098 0.006698776 2 1 0.002272299 0.000071680 0.000508851 3 1 -0.000468822 -0.000165791 -0.000741399 4 6 -0.000474168 0.003719548 -0.001854467 5 6 -0.031420647 -0.003592402 -0.006001050 6 1 0.000581128 -0.000025818 0.000120147 7 1 -0.000841624 0.000223878 0.000151574 8 1 -0.000370879 -0.000076100 -0.000465961 9 6 -0.033109088 -0.000153493 -0.006698775 10 1 -0.002272311 0.000071762 -0.000508786 11 1 0.000468780 -0.000165723 0.000741400 12 6 0.000474610 0.003719539 0.001854280 13 6 0.031420447 -0.003593859 0.006001098 14 1 -0.000581064 -0.000025791 -0.000120145 15 1 0.000841638 0.000223848 -0.000151513 16 1 0.000370842 -0.000076180 0.000465969 ------------------------------------------------------------------- Cartesian Forces: Max 0.033109088 RMS 0.009579695 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= -0.0033216301 Current lowest Hessian eigenvalue = 0.0004364523 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 = 0.31422 NET REACTION COORDINATE UP TO THIS POINT = 1.57136 # 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 1.115793 1.196344 0.280242 2 1 0 1.357331 2.130659 -0.191575 3 1 0 0.772900 1.265367 1.292302 4 6 0 1.411547 0.029166 -0.282197 5 6 0 0.840565 -1.225616 0.233935 6 1 0 1.821694 0.008686 -1.276407 7 1 0 1.283492 -2.117510 -0.187466 8 1 0 0.843197 -1.286861 1.313514 9 6 0 -1.115743 1.196387 -0.280244 10 1 0 -1.357243 2.130713 0.191569 11 1 0 -0.772846 1.265392 -1.292303 12 6 0 -1.411547 0.029223 0.282198 13 6 0 -0.840615 -1.225582 -0.233934 14 1 0 -1.821697 0.008761 1.276407 15 1 0 -1.283578 -2.117459 0.187466 16 1 0 -0.843248 -1.286826 -1.313513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074195 0.000000 3 H 1.070797 1.814436 0.000000 4 C 1.328952 2.104144 2.101216 0.000000 5 C 2.437988 3.422380 2.707344 1.472036 0.000000 6 H 2.081342 2.428016 3.045896 1.075683 2.183403 7 H 3.350896 4.248813 3.727502 2.152578 1.081313 8 H 2.703381 3.769491 2.553283 2.145051 1.081318 9 C 2.300847 2.645151 2.458583 2.783811 3.155570 10 H 2.645150 2.741480 2.549107 3.508156 4.012120 11 H 2.458582 2.549107 3.011564 2.705576 3.337307 12 C 2.783814 3.508159 2.705581 2.878958 2.578557 13 C 3.155572 4.012121 3.337312 2.578557 1.745070 14 H 3.321377 4.094342 2.882923 3.589364 3.114173 15 H 4.092295 5.016431 4.110143 3.477396 2.304241 16 H 3.541755 4.216692 3.989473 2.807053 2.287700 6 7 8 9 10 6 H 0.000000 7 H 2.448707 0.000000 8 H 3.056729 1.771096 0.000000 9 C 3.321373 4.092292 3.541755 0.000000 10 H 4.094337 5.016429 4.216694 1.074195 0.000000 11 H 2.882916 4.110136 3.989470 1.070797 1.814436 12 C 3.589362 3.477396 2.807055 1.328952 2.104145 13 C 3.114171 2.304241 2.287700 2.437986 3.422379 14 H 4.448726 4.038087 2.963388 2.081343 2.428019 15 H 4.038085 2.594305 2.545790 3.350895 4.248813 16 H 2.963384 2.545789 3.121757 2.703377 3.769488 11 12 13 14 15 11 H 0.000000 12 C 2.101216 0.000000 13 C 2.707340 1.472036 0.000000 14 H 3.045896 1.075683 2.183404 0.000000 15 H 3.727499 2.152578 1.081313 2.448709 0.000000 16 H 2.553276 2.145050 1.081318 3.056729 1.771096 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): 4.5718205 3.9983062 2.4508335 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 231.5796062235 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) = -231.646979857 A.U. after 11 cycles Convg = 0.1851D-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 electric field. with respect to dipole field. 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. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.26D+01 2.56D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.27D-01 1.82D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.86D-03 2.41D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.87D-05 1.86D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.84D-07 1.06D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.72D-09 7.32D-06. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.30D-12 4.04D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.63D-14 2.27D-08. Inverted reduced A of dimension 316 with in-core refinement. Isotropic polarizability for W= 0.000000 56.65 Bohr**3. 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= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.032127702 0.000251973 0.006663441 2 1 0.002896163 0.000032815 0.000682446 3 1 -0.000104821 -0.000040333 -0.000640089 4 6 -0.000612512 0.002294119 -0.001910797 5 6 -0.028291487 -0.002524495 -0.005703722 6 1 0.000657312 -0.000173945 0.000154441 7 1 -0.001006557 0.000173991 0.000089652 8 1 -0.000642866 -0.000014277 -0.000471967 9 6 -0.032127875 0.000253494 -0.006663434 10 1 -0.002896173 0.000032925 -0.000682392 11 1 0.000104787 -0.000040265 0.000640088 12 6 0.000612832 0.002294103 0.001910632 13 6 0.028291351 -0.002525784 0.005703763 14 1 -0.000657263 -0.000173917 -0.000154438 15 1 0.001006568 0.000173956 -0.000089598 16 1 0.000642839 -0.000014359 0.000471974 ------------------------------------------------------------------- Cartesian Forces: Max 0.032127875 RMS 0.008983117 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 6 Step number 1 out of a maximum of 20 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 = 0.31419 NET REACTION COORDINATE UP TO THIS POINT = 1.88555 # 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 1.140224 1.196538 0.285143 2 1 0 1.386265 2.130636 -0.184765 3 1 0 0.772888 1.265592 1.288387 4 6 0 1.411068 0.030572 -0.283611 5 6 0 0.820158 -1.227148 0.229737 6 1 0 1.828041 0.006494 -1.274907 7 1 0 1.274198 -2.116475 -0.186924 8 1 0 0.836803 -1.286703 1.309972 9 6 0 -1.140174 1.196582 -0.285144 10 1 0 -1.386177 2.130692 0.184760 11 1 0 -0.772834 1.265617 -1.288388 12 6 0 -1.411068 0.030628 0.283612 13 6 0 -0.820208 -1.227115 -0.229736 14 1 0 -1.828043 0.006569 1.274907 15 1 0 -1.274284 -2.116424 0.186924 16 1 0 -0.836854 -1.286669 -1.309971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074192 0.000000 3 H 1.070609 1.815133 0.000000 4 C 1.325260 2.102535 2.098506 0.000000 5 C 2.445356 3.430306 2.708639 1.481405 0.000000 6 H 2.079195 2.428077 3.044528 1.075692 2.191267 7 H 3.349157 4.248590 3.723739 2.153576 1.081971 8 H 2.703484 3.770192 2.553186 2.145810 1.082003 9 C 2.350626 2.695446 2.478017 2.805071 3.159505 10 H 2.695445 2.796960 2.574481 3.529088 4.018088 11 H 2.478016 2.574481 3.004834 2.702656 3.325088 12 C 2.805073 3.529091 2.702660 2.878575 2.561889 13 C 3.159507 4.018089 3.325092 2.561889 1.703501 14 H 3.347576 4.119961 2.889665 3.594634 3.102806 15 H 4.100635 5.025355 4.103921 3.470175 2.275815 16 H 3.552399 4.229222 3.982055 2.800302 2.262727 6 7 8 9 10 6 H 0.000000 7 H 2.448968 0.000000 8 H 3.055570 1.766503 0.000000 9 C 3.347572 4.100633 3.552399 0.000000 10 H 4.119957 5.025353 4.229223 1.074192 0.000000 11 H 2.889659 4.103915 3.982053 1.070609 1.815133 12 C 3.594633 3.470175 2.800304 1.325260 2.102536 13 C 3.102804 2.275814 2.262727 2.445354 3.430305 14 H 4.457409 4.033381 2.962294 2.079196 2.428078 15 H 4.033379 2.575757 2.531079 3.349156 4.248590 16 H 2.962290 2.531078 3.108895 2.703480 3.770189 11 12 13 14 15 11 H 0.000000 12 C 2.098505 0.000000 13 C 2.708635 1.481405 0.000000 14 H 3.044528 1.075692 2.191268 0.000000 15 H 3.723736 2.153577 1.081971 2.448970 0.000000 16 H 2.553180 2.145809 1.082003 3.055570 1.766503 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): 4.5684912 3.9793967 2.4424321 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 231.4871934188 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) = -231.652554108 A.U. after 11 cycles Convg = 0.1611D-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 electric field. with respect to dipole field. 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. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.23D+01 2.51D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.21D-01 1.78D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.09D-03 2.43D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.73D-05 1.92D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.76D-07 1.09D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.61D-09 7.25D-06. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.79D-12 3.92D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.40D-14 2.58D-08. Inverted reduced A of dimension 317 with in-core refinement. Isotropic polarizability for W= 0.000000 55.89 Bohr**3. 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= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.030165920 0.000330638 0.006254858 2 1 0.003348852 -0.000053668 0.000801904 3 1 0.000251498 0.000091950 -0.000518563 4 6 -0.000568334 0.001137618 -0.001782532 5 6 -0.023384921 -0.001385675 -0.004841601 6 1 0.000689759 -0.000302952 0.000185132 7 1 -0.001016711 0.000129003 0.000056362 8 1 -0.000754150 0.000052861 -0.000415887 9 6 -0.030166061 0.000332045 -0.006254846 10 1 -0.003348863 -0.000053537 -0.000801859 11 1 -0.000251522 0.000092019 0.000518560 12 6 0.000568557 0.001137606 0.001782389 13 6 0.023384849 -0.001386733 0.004841635 14 1 -0.000689724 -0.000302924 -0.000185129 15 1 0.001016721 0.000128968 -0.000056315 16 1 0.000754132 0.000052781 0.000415893 ------------------------------------------------------------------- Cartesian Forces: Max 0.030166061 RMS 0.008012571 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 = 2.19970 # 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 1.165616 1.196746 0.290208 2 1 0 1.422367 2.129698 -0.176334 3 1 0 0.776430 1.267092 1.284994 4 6 0 1.410690 0.031230 -0.285035 5 6 0 0.802066 -1.227912 0.225987 6 1 0 1.835309 0.002911 -1.272992 7 1 0 1.264416 -2.115578 -0.186424 8 1 0 0.829274 -1.285807 1.306614 9 6 0 -1.165567 1.196792 -0.290209 10 1 0 -1.422280 2.129755 0.176329 11 1 0 -0.776377 1.267119 -1.284996 12 6 0 -1.410690 0.031287 0.285035 13 6 0 -0.802115 -1.227880 -0.225986 14 1 0 -1.835311 0.002987 1.272992 15 1 0 -1.264502 -2.115528 0.186425 16 1 0 -0.829325 -1.285773 -1.306612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074235 0.000000 3 H 1.070521 1.815711 0.000000 4 C 1.322647 2.101314 2.096338 0.000000 5 C 2.452603 3.438049 2.710572 1.488961 0.000000 6 H 2.077817 2.428250 3.043463 1.075714 2.197602 7 H 3.347900 4.248225 3.720976 2.154044 1.082498 8 H 2.703567 3.770486 2.553537 2.146154 1.082518 9 C 2.402352 2.753304 2.501511 2.827660 3.165000 10 H 2.753303 2.866424 2.609147 3.555613 4.027916 11 H 2.501510 2.609147 3.002675 2.703813 3.316584 12 C 2.827662 3.555616 2.703817 2.878396 2.546636 13 C 3.165001 4.027917 3.316587 2.546636 1.666636 14 H 3.375868 4.151616 2.901602 3.600662 3.093070 15 H 4.109428 5.037142 4.100533 3.462296 2.249472 16 H 3.562657 4.244183 3.976430 2.792094 2.239117 6 7 8 9 10 6 H 0.000000 7 H 2.448376 0.000000 8 H 3.054057 1.762677 0.000000 9 C 3.375865 4.109426 3.562657 0.000000 10 H 4.151612 5.037140 4.244184 1.074235 0.000000 11 H 2.901597 4.100528 3.976428 1.070521 1.815710 12 C 3.600661 3.462296 2.792095 1.322646 2.101314 13 C 3.093069 2.249472 2.239117 2.452601 3.438048 14 H 4.467156 4.028215 2.960089 2.077817 2.428252 15 H 4.028214 2.556255 2.515383 3.347899 4.248226 16 H 2.960087 2.515383 3.095141 2.703565 3.770484 11 12 13 14 15 11 H 0.000000 12 C 2.096338 0.000000 13 C 2.710569 1.488961 0.000000 14 H 3.043463 1.075714 2.197603 0.000000 15 H 3.720973 2.154044 1.082498 2.448378 0.000000 16 H 2.553533 2.146153 1.082518 3.054057 1.762677 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): 4.5668398 3.9524576 2.4316655 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 231.3450638585 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) = -231.657530270 A.U. after 11 cycles Convg = 0.1698D-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 electric field. with respect to dipole field. 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. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.20D+01 2.48D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.15D-01 1.82D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.22D-03 2.43D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.56D-05 1.91D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.68D-07 1.14D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.54D-09 7.47D-06. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.43D-12 4.03D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.26D-14 2.71D-08. Inverted reduced A of dimension 317 with in-core refinement. Isotropic polarizability for W= 0.000000 55.28 Bohr**3. 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= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.027679948 0.000174347 0.005583476 2 1 0.003577877 -0.000179267 0.000855006 3 1 0.000558319 0.000207070 -0.000395395 4 6 -0.000245472 0.000336709 -0.001518943 5 6 -0.017560756 -0.000364061 -0.003588273 6 1 0.000683231 -0.000393241 0.000204842 7 1 -0.000876156 0.000098461 0.000059534 8 1 -0.000709904 0.000119671 -0.000314065 9 6 -0.027680070 0.000175622 -0.005583462 10 1 -0.003577892 -0.000179125 -0.000854970 11 1 -0.000558335 0.000207140 0.000395392 12 6 0.000245622 0.000336713 0.001518821 13 6 0.017560738 -0.000364858 0.003588301 14 1 -0.000683209 -0.000393213 -0.000204839 15 1 0.000876165 0.000098431 -0.000059495 16 1 0.000709894 0.000119601 0.000314070 ------------------------------------------------------------------- Cartesian Forces: Max 0.027680070 RMS 0.006884143 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 = 0.31404 NET REACTION COORDINATE UP TO THIS POINT = 2.51374 # 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 1.192152 1.196785 0.295332 2 1 0 1.465323 2.127429 -0.166620 3 1 0 0.783842 1.269941 1.282214 4 6 0 1.410735 0.031295 -0.286379 5 6 0 0.787193 -1.227879 0.223034 6 1 0 1.843430 -0.001981 -1.270700 7 1 0 1.255432 -2.114705 -0.185574 8 1 0 0.821783 -1.283995 1.303906 9 6 0 -1.192103 1.196831 -0.295334 10 1 0 -1.465236 2.127488 0.166616 11 1 0 -0.783789 1.269968 -1.282215 12 6 0 -1.410734 0.031352 0.286380 13 6 0 -0.787242 -1.227848 -0.223033 14 1 0 -1.843432 -0.001906 1.270700 15 1 0 -1.255517 -2.114655 0.185576 16 1 0 -0.821834 -1.283963 -1.303905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074300 0.000000 3 H 1.070516 1.816266 0.000000 4 C 1.320808 2.100262 2.094689 0.000000 5 C 2.459312 3.445255 2.713112 1.494599 0.000000 6 H 2.076935 2.428239 3.042677 1.075741 2.202204 7 H 3.346826 4.247366 3.719225 2.153973 1.082899 8 H 2.703454 3.770200 2.554311 2.146127 1.082880 9 C 2.456330 2.818597 2.529498 2.851898 3.172623 10 H 2.818596 2.949444 2.652978 3.587539 4.041671 11 H 2.529497 2.652979 3.005622 2.709601 3.312552 12 C 2.851900 3.587542 2.709604 2.879018 2.533882 13 C 3.172625 4.041672 3.312555 2.533882 1.636405 14 H 3.406313 4.189011 2.918954 3.607658 3.085579 15 H 4.119316 5.051959 4.100865 3.454959 2.227204 16 H 3.573207 4.261701 3.973491 2.783815 2.218931 6 7 8 9 10 6 H 0.000000 7 H 2.446802 0.000000 8 H 3.052199 1.759739 0.000000 9 C 3.406310 4.119314 3.573207 0.000000 10 H 4.189008 5.051957 4.261702 1.074300 0.000000 11 H 2.918950 4.100861 3.973489 1.070516 1.816266 12 C 3.607658 3.454959 2.783816 1.320808 2.100262 13 C 3.085578 2.227204 2.218932 2.459311 3.445255 14 H 4.477908 4.023383 2.957740 2.076936 2.428240 15 H 4.023382 2.538231 2.501167 3.346825 4.247366 16 H 2.957738 2.501166 3.082557 2.703452 3.770198 11 12 13 14 15 11 H 0.000000 12 C 2.094689 0.000000 13 C 2.713110 1.494599 0.000000 14 H 3.042677 1.075741 2.202205 0.000000 15 H 3.719222 2.153973 1.082899 2.446804 0.000000 16 H 2.554307 2.146127 1.082880 3.052199 1.759739 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): 4.5674314 3.9153700 2.4179035 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 231.1263096036 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) = -231.661862361 A.U. after 11 cycles Convg = 0.1847D-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 electric field. with respect to dipole field. 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. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.18D+01 2.45D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.09D-01 1.84D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.28D-03 2.42D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.39D-05 1.83D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.59D-07 1.18D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.48D-09 7.66D-06. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.08D-12 3.97D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.10D-14 2.60D-08. Inverted reduced A of dimension 317 with in-core refinement. Isotropic polarizability for W= 0.000000 54.82 Bohr**3. 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= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.024979216 -0.000079189 0.004760968 2 1 0.003566074 -0.000320614 0.000842065 3 1 0.000793659 0.000286925 -0.000281590 4 6 0.000377856 -0.000130204 -0.001180898 5 6 -0.011861355 0.000417096 -0.002229840 6 1 0.000647389 -0.000436506 0.000207413 7 1 -0.000642925 0.000082484 0.000092624 8 1 -0.000566000 0.000179613 -0.000195291 9 6 -0.024979328 -0.000078050 -0.004760953 10 1 -0.003566094 -0.000320471 -0.000842036 11 1 -0.000793667 0.000286995 0.000281587 12 6 -0.000377756 -0.000130172 0.001180796 13 6 0.011861380 0.000416552 0.002229863 14 1 -0.000647378 -0.000436480 -0.000207411 15 1 0.000642932 0.000082463 -0.000092593 16 1 0.000565998 0.000179558 0.000195295 ------------------------------------------------------------------- Cartesian Forces: Max 0.024979328 RMS 0.005808835 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 = 0.31393 NET REACTION COORDINATE UP TO THIS POINT = 2.82767 # 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 1.219692 1.196534 0.300348 2 1 0 1.513626 2.123560 -0.156233 3 1 0 0.795226 1.274003 1.280126 4 6 0 1.411639 0.030925 -0.287547 5 6 0 0.776089 -1.227094 0.221125 6 1 0 1.852238 -0.007926 -1.268177 7 1 0 1.248335 -2.113761 -0.183983 8 1 0 0.815291 -1.281145 1.302186 9 6 0 -1.219643 1.196581 -0.300350 10 1 0 -1.513539 2.123621 0.156229 11 1 0 -0.795173 1.274031 -1.280128 12 6 0 -1.411639 0.030981 0.287547 13 6 0 -0.776139 -1.227063 -0.221123 14 1 0 -1.852239 -0.007850 1.268177 15 1 0 -1.248420 -2.113711 0.183985 16 1 0 -0.815343 -1.281113 -1.302185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074356 0.000000 3 H 1.070579 1.816858 0.000000 4 C 1.319511 2.099230 2.093516 0.000000 5 C 2.465163 3.451556 2.716125 1.498426 0.000000 6 H 2.076321 2.427820 3.042115 1.075766 2.205104 7 H 3.345661 4.245708 3.718315 2.153385 1.083193 8 H 2.702982 3.769175 2.555322 2.145789 1.083122 9 C 2.512210 2.889779 2.561952 2.877945 3.182622 10 H 2.889778 3.043248 2.704698 3.623946 4.058805 11 H 2.561951 2.704698 3.014012 2.720396 3.313344 12 C 2.877947 3.623948 2.720399 2.881255 2.524543 13 C 3.182624 4.058806 3.313347 2.524544 1.614000 14 H 3.438604 4.230946 2.941490 3.615893 3.080744 15 H 4.130719 5.069429 4.105438 3.449308 2.210454 16 H 3.584441 4.281250 3.973774 2.776758 2.203644 6 7 8 9 10 6 H 0.000000 7 H 2.444322 0.000000 8 H 3.050100 1.757691 0.000000 9 C 3.438602 4.130717 3.584440 0.000000 10 H 4.230943 5.069428 4.281250 1.074356 0.000000 11 H 2.941486 4.105435 3.973773 1.070579 1.816858 12 C 3.615893 3.449307 2.776758 1.319511 2.099230 13 C 3.080743 2.210454 2.203644 2.465162 3.451556 14 H 4.489570 4.019601 2.956037 2.076321 2.427821 15 H 4.019600 2.523725 2.490471 3.345660 4.245708 16 H 2.956036 2.490471 3.072738 2.702980 3.769173 11 12 13 14 15 11 H 0.000000 12 C 2.093515 0.000000 13 C 2.716123 1.498426 0.000000 14 H 3.042115 1.075766 2.205105 0.000000 15 H 3.718314 2.153386 1.083193 2.444324 0.000000 16 H 2.555319 2.145788 1.083122 3.050100 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): 4.5705676 3.8674249 2.4008606 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 230.8114272467 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) = -231.665605201 A.U. after 11 cycles Convg = 0.1818D-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 electric field. with respect to dipole field. 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. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.17D+01 2.44D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.03D-01 1.85D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.27D-03 2.41D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.22D-05 1.68D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.48D-07 1.20D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.42D-09 7.77D-06. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.71D-12 3.78D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.94D-14 2.35D-08. Inverted reduced A of dimension 316 with in-core refinement. Isotropic polarizability for W= 0.000000 54.50 Bohr**3. 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= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.022288968 -0.000314808 0.003900130 2 1 0.003345094 -0.000441630 0.000773601 3 1 0.000948696 0.000323126 -0.000184411 4 6 0.001197512 -0.000350088 -0.000832224 5 6 -0.007278870 0.000920228 -0.001071458 6 1 0.000595418 -0.000437581 0.000191824 7 1 -0.000406166 0.000074745 0.000138901 8 1 -0.000401514 0.000225556 -0.000091034 9 6 -0.022289071 -0.000313802 -0.003900116 10 1 -0.003345119 -0.000441496 -0.000773579 11 1 -0.000948698 0.000323194 0.000184408 12 6 -0.001197447 -0.000350021 0.000832141 13 6 0.007278924 0.000919887 0.001071478 14 1 -0.000595415 -0.000437557 -0.000191822 15 1 0.000406173 0.000074732 -0.000138877 16 1 0.000401517 0.000225515 0.000091037 ------------------------------------------------------------------- Cartesian Forces: Max 0.022289071 RMS 0.004930140 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 = 0.31392 NET REACTION COORDINATE UP TO THIS POINT = 3.14159 # 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 1.247834 1.195959 0.305064 2 1 0 1.564800 2.118141 -0.145930 3 1 0 0.810288 1.278916 1.278750 4 6 0 1.413789 0.030263 -0.288463 5 6 0 0.768472 -1.225671 0.220260 6 1 0 1.861501 -0.014556 -1.265636 7 1 0 1.243429 -2.112723 -0.181410 8 1 0 0.810128 -1.277268 1.301511 9 6 0 -1.247785 1.196008 -0.305066 10 1 0 -1.564713 2.118204 0.145927 11 1 0 -0.810235 1.278945 -1.278752 12 6 0 -1.413788 0.030320 0.288463 13 6 0 -0.768522 -1.225641 -0.220258 14 1 0 -1.861502 -0.014479 1.265636 15 1 0 -1.243515 -2.112673 0.181412 16 1 0 -0.810180 -1.277236 -1.301510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074376 0.000000 3 H 1.070698 1.817499 0.000000 4 C 1.318583 2.098179 2.092727 0.000000 5 C 2.470075 3.456778 2.719395 1.500867 0.000000 6 H 2.075820 2.426967 3.041713 1.075789 2.206671 7 H 3.344256 4.243200 3.717915 2.152410 1.083413 8 H 2.702100 3.767415 2.556286 2.145241 1.083283 9 C 2.569119 2.964167 2.598271 2.905720 3.194650 10 H 2.964167 3.143093 2.761942 3.663286 4.078086 11 H 2.598270 2.761942 3.027690 2.736085 3.318502 12 C 2.905722 3.663288 2.736087 2.885833 2.518814 13 C 3.194652 4.078087 3.318505 2.518814 1.598876 14 H 3.472151 4.275528 2.968418 3.625570 3.078403 15 H 4.143567 5.088573 4.114017 3.445899 2.199175 16 H 3.596275 4.301684 3.977131 2.771616 2.193304 6 7 8 9 10 6 H 0.000000 7 H 2.441283 0.000000 8 H 3.047961 1.756357 0.000000 9 C 3.472149 4.143566 3.596274 0.000000 10 H 4.275525 5.088571 4.301683 1.074376 0.000000 11 H 2.968415 4.114014 3.977130 1.070697 1.817498 12 C 3.625569 3.445898 2.771616 1.318583 2.098179 13 C 3.078402 2.199175 2.193304 2.470074 3.456778 14 H 4.502009 4.017109 2.955255 2.075820 2.426967 15 H 4.017109 2.513271 2.483943 3.344256 4.243200 16 H 2.955254 2.483943 3.066124 2.702098 3.767414 11 12 13 14 15 11 H 0.000000 12 C 2.092726 0.000000 13 C 2.719394 1.500867 0.000000 14 H 3.041713 1.075789 2.206671 0.000000 15 H 3.717914 2.152411 1.083413 2.441284 0.000000 16 H 2.556283 2.145241 1.083283 3.047961 1.756357 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): 4.5762090 3.8101549 2.3808860 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 230.4031035450 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) = -231.668858525 A.U. after 10 cycles Convg = 0.9558D-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 electric field. with respect to dipole field. 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. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.16D+01 2.42D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.95D-01 1.84D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.20D-03 2.39D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.05D-05 1.49D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.36D-07 1.18D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.35D-09 7.78D-06. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.34D-12 3.52D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.75D-14 2.15D-08. Inverted reduced A of dimension 316 with in-core refinement. Isotropic polarizability for W= 0.000000 54.31 Bohr**3. 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= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.019757821 -0.000483156 0.003098618 2 1 0.002994159 -0.000511500 0.000668288 3 1 0.001027438 0.000320757 -0.000109276 4 6 0.002011224 -0.000436223 -0.000525133 5 6 -0.004243395 0.001199994 -0.000269325 6 1 0.000539161 -0.000412697 0.000164213 7 1 -0.000234229 0.000068343 0.000181570 8 1 -0.000275972 0.000254005 -0.000018830 9 6 -0.019757914 -0.000482273 -0.003098606 10 1 -0.002994188 -0.000511379 -0.000668271 11 1 -0.001027437 0.000320821 0.000109274 12 6 -0.002011184 -0.000436121 0.000525067 13 6 0.004243465 0.001199790 0.000269341 14 1 -0.000539163 -0.000412675 -0.000164212 15 1 0.000234235 0.000068337 -0.000181552 16 1 0.000275979 0.000253975 0.000018832 ------------------------------------------------------------------- Cartesian Forces: Max 0.019757914 RMS 0.004261274 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 = 3.45563 # 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 1.276210 1.195086 0.309349 2 1 0 1.616529 2.111487 -0.136329 3 1 0 0.828452 1.284254 1.278011 4 6 0 1.417349 0.029397 -0.289103 5 6 0 0.763392 -1.223727 0.220249 6 1 0 1.871030 -0.021591 -1.263246 7 1 0 1.240189 -2.111642 -0.177795 8 1 0 0.805965 -1.272468 1.301714 9 6 0 -1.276162 1.195136 -0.309351 10 1 0 -1.616443 2.111552 0.136326 11 1 0 -0.828400 1.284284 -1.278013 12 6 0 -1.417349 0.029455 0.289103 13 6 0 -0.763442 -1.223696 -0.220247 14 1 0 -1.871031 -0.021514 1.263246 15 1 0 -1.240274 -2.111592 0.177797 16 1 0 -0.806017 -1.272438 -1.301712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074354 0.000000 3 H 1.070861 1.818169 0.000000 4 C 1.317913 2.097167 2.092203 0.000000 5 C 2.474182 3.461017 2.722694 1.502471 0.000000 6 H 2.075372 2.425847 3.041412 1.075816 2.207430 7 H 3.342612 4.240067 3.717661 2.151238 1.083590 8 H 2.700878 3.765121 2.556931 2.144608 1.083400 9 C 2.626289 3.039292 2.637624 2.935023 3.207983 10 H 3.039291 3.244449 2.822301 3.704086 4.098139 11 H 2.637624 2.822301 3.046050 2.756097 3.326967 12 C 2.935024 3.704088 2.756099 2.893067 2.516115 13 C 3.207984 4.098140 3.326969 2.516115 1.589107 14 H 3.506446 4.321063 2.998743 3.636733 3.077880 15 H 4.157418 5.108267 4.125757 3.444531 2.191982 16 H 3.608305 4.321781 3.982855 2.768305 2.186729 6 7 8 9 10 6 H 0.000000 7 H 2.438130 0.000000 8 H 3.045993 1.755479 0.000000 9 C 3.506445 4.157416 3.608304 0.000000 10 H 4.321061 5.108266 4.321780 1.074354 0.000000 11 H 2.998741 4.125755 3.982854 1.070861 1.818169 12 C 3.636733 3.444531 2.768304 1.317913 2.097167 13 C 3.077880 2.191982 2.186729 2.474181 3.461016 14 H 4.515106 4.015585 2.955110 2.075372 2.425847 15 H 4.015585 2.505822 2.480809 3.342612 4.240067 16 H 2.955110 2.480809 3.062077 2.700877 3.765120 11 12 13 14 15 11 H 0.000000 12 C 2.092203 0.000000 13 C 2.722692 1.502471 0.000000 14 H 3.041412 1.075816 2.207430 0.000000 15 H 3.717661 2.151238 1.083590 2.438130 0.000000 16 H 2.556930 2.144608 1.083400 3.045993 1.755479 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): 4.5841388 3.7464153 2.3587556 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 229.9235961441 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) = -231.671710375 A.U. after 10 cycles Convg = 0.8826D-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 electric field. with respect to dipole field. 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. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.15D+01 2.42D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.86D-01 1.83D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.10D-03 2.37D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.88D-05 1.30D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.23D-07 1.15D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.29D-09 7.68D-06. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.98D-12 3.25D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.59D-14 1.98D-08. Inverted reduced A of dimension 316 with in-core refinement. Isotropic polarizability for W= 0.000000 54.20 Bohr**3. 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= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.017449742 -0.000591331 0.002409071 2 1 0.002600927 -0.000526884 0.000548499 3 1 0.001045223 0.000294432 -0.000057268 4 6 0.002640298 -0.000474203 -0.000284146 5 6 -0.002514362 0.001348372 0.000216112 6 1 0.000483805 -0.000379351 0.000133767 7 1 -0.000139833 0.000060678 0.000213253 8 1 -0.000204411 0.000267820 0.000023805 9 6 -0.017449826 -0.000590560 -0.002409061 10 1 -0.002600955 -0.000526780 -0.000548487 11 1 -0.001045220 0.000294491 0.000057268 12 6 -0.002640276 -0.000474076 0.000284096 13 6 0.002514440 0.001348251 -0.000216098 14 1 -0.000483811 -0.000379331 -0.000133767 15 1 0.000139838 0.000060675 -0.000213240 16 1 0.000204421 0.000267798 -0.000023803 ------------------------------------------------------------------- Cartesian Forces: Max 0.017449826 RMS 0.003737288 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 = 3.76981 # 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 1.304620 1.193952 0.313150 2 1 0 1.667383 2.103956 -0.127786 3 1 0 0.849123 1.289694 1.277785 4 6 0 1.422257 0.028354 -0.289483 5 6 0 0.759857 -1.221320 0.220893 6 1 0 1.880681 -0.028930 -1.261089 7 1 0 1.237830 -2.110578 -0.173145 8 1 0 0.802222 -1.266833 1.302600 9 6 0 -1.304571 1.194003 -0.313151 10 1 0 -1.667297 2.104023 0.127783 11 1 0 -0.849070 1.289725 -1.277787 12 6 0 -1.422256 0.028411 0.289483 13 6 0 -0.759906 -1.221290 -0.220891 14 1 0 -1.880683 -0.028853 1.261089 15 1 0 -1.237915 -2.110528 0.173148 16 1 0 -0.802274 -1.266803 -1.302598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074304 0.000000 3 H 1.071058 1.818847 0.000000 4 C 1.317431 2.096272 2.091839 0.000000 5 C 2.477663 3.464482 2.725836 1.503643 0.000000 6 H 2.074973 2.424680 3.041178 1.075850 2.207785 7 H 3.340787 4.236610 3.717276 2.150017 1.083746 8 H 2.699422 3.762542 2.557078 2.143987 1.083492 9 C 2.683306 3.113661 2.679297 2.965618 3.221933 10 H 3.113660 3.344459 2.884095 3.745378 4.117967 11 H 2.679297 2.884095 3.068355 2.779699 3.337669 12 C 2.965619 3.745380 2.779701 2.902836 2.515581 13 C 3.221934 4.117968 3.337671 2.515581 1.582672 14 H 3.541186 4.366534 3.031614 3.649241 3.078382 15 H 4.171771 5.127689 4.139742 3.444613 2.187250 16 H 3.620077 4.340668 3.990133 2.766292 2.182509 6 7 8 9 10 6 H 0.000000 7 H 2.435187 0.000000 8 H 3.044336 1.754845 0.000000 9 C 3.541184 4.171770 3.620076 0.000000 10 H 4.366532 5.127688 4.340667 1.074304 0.000000 11 H 3.031612 4.139740 3.990132 1.071058 1.818847 12 C 3.649240 3.444612 2.766291 1.317431 2.096272 13 C 3.078382 2.187250 2.182509 2.477663 3.464482 14 H 4.528713 4.014440 2.955047 2.074974 2.424680 15 H 4.014440 2.499847 2.479848 3.340787 4.236610 16 H 2.955046 2.479848 3.059651 2.699421 3.762542 11 12 13 14 15 11 H 0.000000 12 C 2.091839 0.000000 13 C 2.725835 1.503642 0.000000 14 H 3.041178 1.075850 2.207785 0.000000 15 H 3.717275 2.150017 1.083746 2.435188 0.000000 16 H 2.557077 2.143986 1.083492 3.044336 1.754845 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): 4.5941869 3.6789452 2.3352795 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 229.4002103206 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) = -231.674221667 A.U. after 10 cycles Convg = 0.8191D-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 electric field. with respect to dipole field. 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. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.15D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.77D-01 1.82D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.99D-03 2.34D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.72D-05 1.25D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.11D-07 1.09D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.22D-09 7.49D-06. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.68D-12 3.16D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.45D-14 1.83D-08. Inverted reduced A of dimension 316 with in-core refinement. Isotropic polarizability for W= 0.000000 54.15 Bohr**3. 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= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.015372884 -0.000660530 0.001839910 2 1 0.002224088 -0.000506124 0.000432424 3 1 0.001021451 0.000258634 -0.000024390 4 6 0.003010792 -0.000500736 -0.000108458 5 6 -0.001605402 0.001429491 0.000504392 6 1 0.000428989 -0.000347303 0.000106428 7 1 -0.000098688 0.000052964 0.000235554 8 1 -0.000172763 0.000273165 0.000047963 9 6 -0.015372959 -0.000659857 -0.001839903 10 1 -0.002224115 -0.000506035 -0.000432416 11 1 -0.001021447 0.000258688 0.000024390 12 6 -0.003010783 -0.000500596 0.000108422 13 6 0.001605484 0.001429416 -0.000504381 14 1 -0.000428997 -0.000347286 -0.000106429 15 1 0.000098692 0.000052962 -0.000235545 16 1 0.000172774 0.000273149 -0.000047962 ------------------------------------------------------------------- Cartesian Forces: Max 0.015372959 RMS 0.003299884 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 = 4.08407 # 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 1.332969 1.192578 0.316456 2 1 0 1.716721 2.095813 -0.120462 3 1 0 0.871820 1.295061 1.277950 4 6 0 1.428301 0.027124 -0.289632 5 6 0 0.757167 -1.218470 0.222082 6 1 0 1.890296 -0.036582 -1.259191 7 1 0 1.235771 -2.109558 -0.167429 8 1 0 0.798399 -1.260369 1.304059 9 6 0 -1.332921 1.192631 -0.316458 10 1 0 -1.716636 2.095882 0.120459 11 1 0 -0.871767 1.295094 -1.277952 12 6 0 -1.428300 0.027181 0.289632 13 6 0 -0.757216 -1.218440 -0.222080 14 1 0 -1.890298 -0.036504 1.259191 15 1 0 -1.235856 -2.109508 0.167432 16 1 0 -0.798450 -1.260339 -1.304057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074242 0.000000 3 H 1.071276 1.819510 0.000000 4 C 1.317086 2.095538 2.091567 0.000000 5 C 2.480647 3.467355 2.728707 1.504585 0.000000 6 H 2.074635 2.423621 3.040996 1.075892 2.207943 7 H 3.338816 4.233044 3.716586 2.148816 1.083890 8 H 2.697791 3.759858 2.556619 2.143424 1.083572 9 C 2.739991 3.186607 2.722776 2.997244 3.236031 10 H 3.186607 3.441799 2.946388 3.786629 4.137022 11 H 2.722776 2.946388 3.093983 2.806214 3.349855 12 C 2.997245 3.786631 2.806216 2.914742 2.516441 13 C 3.236032 4.137023 3.349857 2.516442 1.578174 14 H 3.576150 4.411440 3.066385 3.662786 3.079238 15 H 4.186269 5.146389 4.155315 3.445553 2.183821 16 H 3.631227 4.357836 3.998329 2.764966 2.179632 6 7 8 9 10 6 H 0.000000 7 H 2.432607 0.000000 8 H 3.043049 1.754335 0.000000 9 C 3.576148 4.186267 3.631226 0.000000 10 H 4.411439 5.146388 4.357835 1.074242 0.000000 11 H 3.066383 4.155314 3.998328 1.071276 1.819510 12 C 3.662786 3.445553 2.764966 1.317086 2.095538 13 C 3.079238 2.183821 2.179632 2.480646 3.467355 14 H 4.542592 4.013116 2.954479 2.074636 2.423622 15 H 4.013116 2.494207 2.480151 3.338816 4.233044 16 H 2.954479 2.480151 3.058135 2.697790 3.759858 11 12 13 14 15 11 H 0.000000 12 C 2.091567 0.000000 13 C 2.728707 1.504585 0.000000 14 H 3.040996 1.075892 2.207943 0.000000 15 H 3.716586 2.148816 1.083890 2.432607 0.000000 16 H 2.556618 2.143424 1.083572 3.043049 1.754335 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): 4.6062717 3.6097868 2.3111119 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 228.8557367783 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) = -231.676435831 A.U. after 10 cycles Convg = 0.7652D-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 electric field. with respect to dipole field. 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. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.14D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.67D-01 1.80D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.88D-03 2.32D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.56D-05 1.21D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.00D-07 1.03D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.17D-09 7.23D-06. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.41D-12 3.09D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-14 1.78D-08. Inverted reduced A of dimension 316 with in-core refinement. Isotropic polarizability for W= 0.000000 54.14 Bohr**3. 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= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.013515427 -0.000703639 0.001378921 2 1 0.001889123 -0.000468752 0.000329573 3 1 0.000973246 0.000222394 -0.000004735 4 6 0.003137600 -0.000521489 0.000014451 5 6 -0.001129755 0.001468004 0.000692852 6 1 0.000373017 -0.000318783 0.000083617 7 1 -0.000083124 0.000046848 0.000252816 8 1 -0.000162891 0.000275014 0.000062579 9 6 -0.013515494 -0.000703054 -0.001378916 10 1 -0.001889148 -0.000468677 -0.000329568 11 1 -0.000973242 0.000222443 0.000004735 12 6 -0.003137600 -0.000521346 -0.000014477 13 6 0.001129837 0.001467956 -0.000692843 14 1 -0.000373027 -0.000318768 -0.000083617 15 1 0.000083127 0.000046846 -0.000252810 16 1 0.000162903 0.000275002 -0.000062578 ------------------------------------------------------------------- Cartesian Forces: Max 0.013515494 RMS 0.002918422 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 = 4.39837 # 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 1.361213 1.190978 0.319280 2 1 0 1.764356 2.087214 -0.114419 3 1 0 0.896216 1.300289 1.278422 4 6 0 1.435217 0.025697 -0.289582 5 6 0 0.754914 -1.215189 0.223793 6 1 0 1.899660 -0.044581 -1.257567 7 1 0 1.233723 -2.108582 -0.160539 8 1 0 0.794147 -1.253015 1.306066 9 6 0 -1.361164 1.191032 -0.319282 10 1 0 -1.764271 2.087285 0.114415 11 1 0 -0.896163 1.300322 -1.278423 12 6 0 -1.435216 0.025755 0.289582 13 6 0 -0.754964 -1.215159 -0.223791 14 1 0 -1.899662 -0.044503 1.257567 15 1 0 -1.233808 -2.108532 0.160542 16 1 0 -0.794198 -1.252986 -1.306064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074177 0.000000 3 H 1.071505 1.820143 0.000000 4 C 1.316841 2.094962 2.091349 0.000000 5 C 2.483215 3.469758 2.731270 1.505378 0.000000 6 H 2.074362 2.422735 3.040857 1.075938 2.207984 7 H 3.336701 4.229468 3.715497 2.147649 1.084029 8 H 2.696000 3.757155 2.555493 2.142934 1.083644 9 C 2.796265 3.257911 2.767736 3.029626 3.250019 10 H 3.257911 3.536039 3.008731 3.827542 4.155068 11 H 2.767735 3.008731 3.122512 2.835103 3.363110 12 C 3.029627 3.827543 2.835104 2.928278 2.518123 13 C 3.250020 4.155069 3.363111 2.518123 1.574822 14 H 3.611108 4.455512 3.102553 3.676957 3.079931 15 H 4.200726 5.164191 4.172136 3.446917 2.181073 16 H 3.641497 4.373002 4.007028 2.763794 2.177531 6 7 8 9 10 6 H 0.000000 7 H 2.430441 0.000000 8 H 3.042152 1.753896 0.000000 9 C 3.611107 4.200725 3.641496 0.000000 10 H 4.455511 5.164190 4.373001 1.074177 0.000000 11 H 3.102551 4.172134 4.007027 1.071505 1.820143 12 C 3.676957 3.446917 2.763793 1.316841 2.094962 13 C 3.079931 2.181073 2.177531 2.483215 3.469758 14 H 4.556396 4.011178 2.952874 2.074362 2.422735 15 H 4.011178 2.488333 2.481277 3.336701 4.229468 16 H 2.952874 2.481277 3.057133 2.696000 3.757155 11 12 13 14 15 11 H 0.000000 12 C 2.091349 0.000000 13 C 2.731270 1.505378 0.000000 14 H 3.040857 1.075938 2.207984 0.000000 15 H 3.715496 2.147649 1.084029 2.430441 0.000000 16 H 2.555492 2.142934 1.083644 3.042152 1.753896 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): 4.6203243 3.5403314 2.2867288 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 228.3061922479 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) = -231.678387697 A.U. after 10 cycles Convg = 0.7205D-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 electric field. with respect to dipole field. 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. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.14D+01 2.40D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.58D-01 1.79D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.77D-03 2.30D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.40D-05 1.24D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.91D-07 9.66D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.12D-09 6.91D-06. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.20D-12 2.99D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.23D-14 1.79D-08. Inverted reduced A of dimension 316 with in-core refinement. Isotropic polarizability for W= 0.000000 54.16 Bohr**3. 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= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011861533 -0.000726178 0.001009354 2 1 0.001600955 -0.000426556 0.000242469 3 1 0.000913132 0.000189601 0.000006741 4 6 0.003075559 -0.000532531 0.000099196 5 6 -0.000867830 0.001469713 0.000833188 6 1 0.000315291 -0.000292810 0.000064600 7 1 -0.000076418 0.000042863 0.000267840 8 1 -0.000162867 0.000275537 0.000072097 9 6 -0.011861592 -0.000725670 -0.001009351 10 1 -0.001600977 -0.000426493 -0.000242466 11 1 -0.000913128 0.000189645 -0.000006740 12 6 -0.003075565 -0.000532392 -0.000099213 13 6 0.000867910 0.001469679 -0.000833181 14 1 -0.000315302 -0.000292797 -0.000064601 15 1 0.000076421 0.000042861 -0.000267836 16 1 0.000162880 0.000275527 -0.000072097 ------------------------------------------------------------------- Cartesian Forces: Max 0.011861592 RMS 0.002579181 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 = 4.71268 # 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 1.389326 1.189164 0.321642 2 1 0 1.810292 2.078246 -0.109684 3 1 0 0.922114 1.305367 1.279155 4 6 0 1.442733 0.024070 -0.289354 5 6 0 0.752873 -1.211499 0.226052 6 1 0 1.908506 -0.052941 -1.256243 7 1 0 1.231599 -2.107637 -0.152321 8 1 0 0.789233 -1.244682 1.308645 9 6 0 -1.389278 1.189219 -0.321643 10 1 0 -1.810207 2.078318 0.109681 11 1 0 -0.922061 1.305401 -1.279157 12 6 0 -1.442732 0.024128 0.289354 13 6 0 -0.752922 -1.211469 -0.226050 14 1 0 -1.908508 -0.052863 1.256243 15 1 0 -1.231684 -2.107588 0.152324 16 1 0 -0.789284 -1.244652 -1.308643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074113 0.000000 3 H 1.071738 1.820735 0.000000 4 C 1.316667 2.094521 2.091169 0.000000 5 C 2.485436 3.471782 2.733547 1.506048 0.000000 6 H 2.074149 2.422024 3.040759 1.075988 2.207927 7 H 3.334429 4.225910 3.713960 2.146516 1.084163 8 H 2.694048 3.754473 2.553678 2.142521 1.083712 9 C 2.852096 3.327542 2.813997 3.062499 3.263775 10 H 3.327542 3.627139 3.070945 3.867918 4.172028 11 H 2.813996 3.070945 3.153719 2.865968 3.377254 12 C 3.062500 3.867919 2.865969 2.942926 2.520211 13 C 3.263775 4.172029 3.377255 2.520211 1.572200 14 H 3.645795 4.498539 3.139703 3.691288 3.080045 15 H 4.215084 5.181068 4.190090 3.448413 2.178733 16 H 3.650703 4.385994 4.015990 2.762337 2.175922 6 7 8 9 10 6 H 0.000000 7 H 2.428708 0.000000 8 H 3.041656 1.753511 0.000000 9 C 3.645794 4.215084 3.650702 0.000000 10 H 4.498538 5.181067 4.385993 1.074113 0.000000 11 H 3.139702 4.190089 4.015989 1.071738 1.820735 12 C 3.691288 3.448413 2.762337 1.316667 2.094521 13 C 3.080045 2.178733 2.175922 2.485436 3.471782 14 H 4.569703 4.008295 2.949744 2.074149 2.422024 15 H 4.008295 2.482050 2.483101 3.334429 4.225910 16 H 2.949744 2.483101 3.056455 2.694048 3.754472 11 12 13 14 15 11 H 0.000000 12 C 2.091169 0.000000 13 C 2.733547 1.506048 0.000000 14 H 3.040759 1.075988 2.207928 0.000000 15 H 3.713960 2.146516 1.084163 2.428709 0.000000 16 H 2.553678 2.142521 1.083712 3.041656 1.753511 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): 4.6362357 3.4715198 2.2624660 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 227.7620536926 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) = -231.680107260 A.U. after 10 cycles Convg = 0.6669D-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 electric field. with respect to dipole field. 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. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.13D+01 2.40D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.49D-01 1.77D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.66D-03 2.27D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.25D-05 1.29D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.83D-07 8.98D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-09 6.55D-06. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.02D-12 2.88D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.16D-14 1.79D-08. Inverted reduced A of dimension 316 with in-core refinement. Isotropic polarizability for W= 0.000000 54.19 Bohr**3. 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= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010394558 -0.000731898 0.000715672 2 1 0.001355878 -0.000384812 0.000170227 3 1 0.000849119 0.000161103 0.000013385 4 6 0.002885071 -0.000530680 0.000158305 5 6 -0.000713627 0.001438259 0.000945276 6 1 0.000256665 -0.000268071 0.000048517 7 1 -0.000071698 0.000040884 0.000281155 8 1 -0.000166474 0.000274896 0.000077948 9 6 -0.010394611 -0.000731457 -0.000715670 10 1 -0.001355897 -0.000384759 -0.000170225 11 1 -0.000849115 0.000161142 -0.000013384 12 6 -0.002885082 -0.000530552 -0.000158316 13 6 0.000713702 0.001438234 -0.000945271 14 1 -0.000256675 -0.000268061 -0.000048518 15 1 0.000071700 0.000040882 -0.000281153 16 1 0.000166486 0.000274888 -0.000077948 ------------------------------------------------------------------- Cartesian Forces: Max 0.010394611 RMS 0.002275728 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 = 5.02699 # 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 1.417292 1.187147 0.323563 2 1 0 1.854588 2.068960 -0.106279 3 1 0 0.949415 1.310305 1.280142 4 6 0 1.450601 0.022248 -0.288963 5 6 0 0.750906 -1.207431 0.228904 6 1 0 1.916539 -0.061649 -1.255258 7 1 0 1.229404 -2.106711 -0.142615 8 1 0 0.783491 -1.235284 1.311831 9 6 0 -1.417244 1.187203 -0.323565 10 1 0 -1.854505 2.069035 0.106276 11 1 0 -0.949361 1.310341 -1.280144 12 6 0 -1.450600 0.022307 0.288963 13 6 0 -0.750955 -1.207401 -0.228902 14 1 0 -1.916542 -0.061570 1.255257 15 1 0 -1.229488 -2.106662 0.142618 16 1 0 -0.783541 -1.235254 -1.311830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074052 0.000000 3 H 1.071970 1.821280 0.000000 4 C 1.316543 2.094185 2.091021 0.000000 5 C 2.487375 3.473500 2.735599 1.506609 0.000000 6 H 2.073985 2.421463 3.040697 1.076041 2.207771 7 H 3.331985 4.222370 3.711958 2.145417 1.084293 8 H 2.691941 3.751842 2.551188 2.142187 1.083775 9 C 2.907469 3.395526 2.861486 3.095619 3.277250 10 H 3.395526 3.715178 3.132985 3.907592 4.187891 11 H 2.861486 3.132985 3.187540 2.898524 3.392243 12 C 3.095619 3.907592 2.898525 2.958203 2.522398 13 C 3.277251 4.187891 3.392244 2.522398 1.570087 14 H 3.679919 4.540305 3.177479 3.705306 3.079233 15 H 4.229346 5.197047 4.209186 3.449840 2.176700 16 H 3.658716 4.396693 4.025087 2.760246 2.174663 6 7 8 9 10 6 H 0.000000 7 H 2.427429 0.000000 8 H 3.041573 1.753179 0.000000 9 C 3.679918 4.229345 3.658715 0.000000 10 H 4.540304 5.197046 4.396692 1.074052 0.000000 11 H 3.177477 4.209185 4.025086 1.071970 1.821280 12 C 3.705306 3.449840 2.760246 1.316543 2.094185 13 C 3.079233 2.176700 2.174663 2.487375 3.473500 14 H 4.582052 4.004201 2.944653 2.073985 2.421463 15 H 4.004201 2.475380 2.485648 3.331985 4.222370 16 H 2.944653 2.485648 3.056008 2.691941 3.751842 11 12 13 14 15 11 H 0.000000 12 C 2.091021 0.000000 13 C 2.735599 1.506609 0.000000 14 H 3.040697 1.076041 2.207772 0.000000 15 H 3.711958 2.145417 1.084293 2.427429 0.000000 16 H 2.551188 2.142187 1.083775 3.041573 1.753179 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): 4.6538600 3.4040071 2.2385655 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 227.2302123607 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) = -231.681621147 A.U. after 10 cycles Convg = 0.6463D-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 electric field. with respect to dipole field. 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. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.13D+01 2.40D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.41D-01 1.76D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.57D-03 2.24D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.10D-05 1.32D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.76D-07 8.89D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.04D-09 6.16D-06. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.87D-12 2.74D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-14 1.77D-08. Inverted reduced A of dimension 316 with in-core refinement. Isotropic polarizability for W= 0.000000 54.24 Bohr**3. 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= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009097406 -0.000725023 0.000484940 2 1 0.001148071 -0.000345521 0.000111106 3 1 0.000785669 0.000136415 0.000017000 4 6 0.002617852 -0.000515443 0.000200733 5 6 -0.000617563 0.001379858 0.001033450 6 1 0.000198973 -0.000243767 0.000035064 7 1 -0.000067208 0.000040726 0.000291923 8 1 -0.000170508 0.000272479 0.000080202 9 6 -0.009097453 -0.000724641 -0.000484938 10 1 -0.001148088 -0.000345476 -0.000111105 11 1 -0.000785665 0.000136450 -0.000016999 12 6 -0.002617866 -0.000515327 -0.000200739 13 6 0.000617632 0.001379837 -0.001033447 14 1 -0.000198982 -0.000243759 -0.000035065 15 1 0.000067210 0.000040723 -0.000291922 16 1 0.000170520 0.000272471 -0.000080202 ------------------------------------------------------------------- Cartesian Forces: Max 0.009097453 RMS 0.002004408 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 = 0.31432 NET REACTION COORDINATE UP TO THIS POINT = 5.34131 # 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 1.445098 1.184936 0.325073 2 1 0 1.897310 2.059393 -0.104215 3 1 0 0.978072 1.315112 1.281394 4 6 0 1.458599 0.020245 -0.288412 5 6 0 0.748925 -1.203023 0.232387 6 1 0 1.923474 -0.070661 -1.254647 7 1 0 1.227168 -2.105785 -0.131299 8 1 0 0.776806 -1.224765 1.315646 9 6 0 -1.445050 1.184993 -0.325074 10 1 0 -1.897227 2.059470 0.104212 11 1 0 -0.978019 1.315149 -1.281396 12 6 0 -1.458598 0.020304 0.288412 13 6 0 -0.748973 -1.202993 -0.232385 14 1 0 -1.923478 -0.070582 1.254647 15 1 0 -1.227252 -2.105736 0.131303 16 1 0 -0.776856 -1.224736 -1.315644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073993 0.000000 3 H 1.072198 1.821776 0.000000 4 C 1.316454 2.093925 2.090904 0.000000 5 C 2.489095 3.474975 2.737504 1.507068 0.000000 6 H 2.073857 2.421014 3.040667 1.076096 2.207506 7 H 3.329356 4.218831 3.709487 2.144353 1.084419 8 H 2.689704 3.749298 2.548069 2.141938 1.083836 9 C 2.962371 3.461896 2.910187 3.128763 3.290426 10 H 3.461896 3.800258 3.194866 3.946411 4.202666 11 H 2.910187 3.194866 3.224001 2.932558 3.408088 12 C 3.128763 3.946412 2.932559 2.973679 2.524446 13 C 3.290427 4.202667 3.408089 2.524446 1.568347 14 H 3.713183 4.580581 3.215564 3.718565 3.077202 15 H 4.243527 5.212165 4.229464 3.451051 2.174945 16 H 3.665453 4.405023 4.034254 2.757253 2.173679 6 7 8 9 10 6 H 0.000000 7 H 2.426620 0.000000 8 H 3.041909 1.752904 0.000000 9 C 3.713183 4.243526 3.665453 0.000000 10 H 4.580580 5.212164 4.405023 1.073993 0.000000 11 H 3.215563 4.229464 4.034254 1.072198 1.821776 12 C 3.718565 3.451051 2.757252 1.316454 2.093925 13 C 3.077202 2.174945 2.173679 2.489094 3.474974 14 H 4.592994 3.998683 2.937242 2.073857 2.421014 15 H 3.998683 2.468428 2.488981 3.329356 4.218832 16 H 2.937242 2.488982 3.055741 2.689704 3.749298 11 12 13 14 15 11 H 0.000000 12 C 2.090904 0.000000 13 C 2.737503 1.507068 0.000000 14 H 3.040667 1.076096 2.207506 0.000000 15 H 3.709487 2.144354 1.084419 2.426620 0.000000 16 H 2.548069 2.141938 1.083836 3.041909 1.752904 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): 4.6730411 3.3382582 2.2152078 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 226.7154295063 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) = -231.682953271 A.U. after 10 cycles Convg = 0.6122D-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 electric field. with respect to dipole field. 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. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.12D+01 2.40D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.33D-01 1.75D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.48D-03 2.22D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.97D-05 1.35D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.70D-07 8.79D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.01D-09 5.75D-06. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.74D-12 2.60D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.05D-14 1.74D-08. Inverted reduced A of dimension 316 with in-core refinement. Isotropic polarizability for W= 0.000000 54.29 Bohr**3. 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= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007953069 -0.000709893 0.000306870 2 1 0.000972016 -0.000309441 0.000063636 3 1 0.000724800 0.000114663 0.000018325 4 6 0.002314137 -0.000487942 0.000231808 5 6 -0.000554380 0.001302070 0.001096037 6 1 0.000144448 -0.000219564 0.000024410 7 1 -0.000063035 0.000042260 0.000298874 8 1 -0.000173080 0.000267607 0.000078557 9 6 -0.007953112 -0.000709562 -0.000306869 10 1 -0.000972031 -0.000309403 -0.000063636 11 1 -0.000724797 0.000114694 -0.000018325 12 6 -0.002314152 -0.000487840 -0.000231811 13 6 0.000554443 0.001302051 -0.001096035 14 1 -0.000144457 -0.000219559 -0.000024410 15 1 0.000063037 0.000042258 -0.000298874 16 1 0.000173092 0.000267600 -0.000078557 ------------------------------------------------------------------- Cartesian Forces: Max 0.007953112 RMS 0.001762533 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 = 0.31432 NET REACTION COORDINATE UP TO THIS POINT = 5.65563 # 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 1.472724 1.182536 0.326203 2 1 0 1.938522 2.049571 -0.103477 3 1 0 1.008055 1.319777 1.282932 4 6 0 1.466542 0.018084 -0.287704 5 6 0 0.746868 -1.198311 0.236517 6 1 0 1.929069 -0.079910 -1.254439 7 1 0 1.224918 -2.104836 -0.118319 8 1 0 0.769121 -1.213112 1.320081 9 6 0 -1.472677 1.182595 -0.326205 10 1 0 -1.938439 2.049649 0.103474 11 1 0 -1.008001 1.319816 -1.282934 12 6 0 -1.466541 0.018143 0.287704 13 6 0 -0.746916 -1.198281 -0.236515 14 1 0 -1.929073 -0.079830 1.254438 15 1 0 -1.225003 -2.104787 0.118323 16 1 0 -0.769170 -1.213083 -1.320079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073938 0.000000 3 H 1.072419 1.822224 0.000000 4 C 1.316385 2.093716 2.090817 0.000000 5 C 2.490651 3.476258 2.739338 1.507433 0.000000 6 H 2.073752 2.420638 3.040665 1.076155 2.207118 7 H 3.326533 4.215276 3.706550 2.143329 1.084541 8 H 2.687374 3.746881 2.544405 2.141778 1.083894 9 C 3.016790 3.526688 2.960097 3.161736 3.303293 10 H 3.526688 3.882481 3.256634 3.984241 4.216375 11 H 2.960096 3.256633 3.263151 2.967887 3.424801 12 C 3.161736 3.984241 2.967888 2.988992 2.526175 13 C 3.303294 4.216375 3.424801 2.526175 1.566892 14 H 3.745319 4.619153 3.253680 3.730682 3.073731 15 H 4.257633 5.226449 4.250941 3.451934 2.173463 16 H 3.670875 4.410967 4.043461 2.753176 2.172920 6 7 8 9 10 6 H 0.000000 7 H 2.426298 0.000000 8 H 3.042660 1.752689 0.000000 9 C 3.745318 4.257633 3.670875 0.000000 10 H 4.619152 5.226449 4.410966 1.073938 0.000000 11 H 3.253679 4.250941 4.043461 1.072419 1.822224 12 C 3.730682 3.451934 2.753175 1.316385 2.093716 13 C 3.073731 2.173463 2.172920 2.490651 3.476258 14 H 4.602143 3.991588 2.927266 2.073752 2.420638 15 H 3.991587 2.461323 2.493158 3.326533 4.215276 16 H 2.927266 2.493158 3.055615 2.687374 3.746881 11 12 13 14 15 11 H 0.000000 12 C 2.090817 0.000000 13 C 2.739338 1.507433 0.000000 14 H 3.040665 1.076155 2.207118 0.000000 15 H 3.706550 2.143329 1.084541 2.426298 0.000000 16 H 2.544405 2.141778 1.083894 3.042660 1.752689 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): 4.6936391 3.2745919 2.1925257 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 226.2210622685 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) = -231.684125078 A.U. after 10 cycles Convg = 0.5586D-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 electric field. with respect to dipole field. 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. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.12D+01 2.40D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.25D-01 1.73D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.40D-03 2.19D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.85D-05 1.38D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.66D-07 8.69D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.75D-10 5.33D-06. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.63D-12 2.54D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.01D-14 1.70D-08. Inverted reduced A of dimension 316 with in-core refinement. Isotropic polarizability for W= 0.000000 54.35 Bohr**3. 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= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006945195 -0.000690127 0.000173393 2 1 0.000822995 -0.000276892 0.000026809 3 1 0.000667039 0.000095014 0.000017554 4 6 0.002003806 -0.000449831 0.000254070 5 6 -0.000509327 0.001211954 0.001129771 6 1 0.000095240 -0.000195402 0.000016878 7 1 -0.000059626 0.000045318 0.000300796 8 1 -0.000172926 0.000259759 0.000072841 9 6 -0.006945233 -0.000689840 -0.000173393 10 1 -0.000823008 -0.000276859 -0.000026809 11 1 -0.000667036 0.000095043 -0.000017554 12 6 -0.002003820 -0.000449744 -0.000254071 13 6 0.000509384 0.001211937 -0.001129770 14 1 -0.000095247 -0.000195398 -0.000016878 15 1 0.000059628 0.000045315 -0.000300796 16 1 0.000172937 0.000259752 -0.000072842 ------------------------------------------------------------------- Cartesian Forces: Max 0.006945233 RMS 0.001547635 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 = 5.96995 # 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 1.500158 1.179947 0.326999 2 1 0 1.978298 2.039512 -0.104003 3 1 0 1.039316 1.324269 1.284775 4 6 0 1.474286 0.015793 -0.286839 5 6 0 0.744696 -1.193331 0.241275 6 1 0 1.933163 -0.089305 -1.254636 7 1 0 1.222666 -2.103830 -0.103713 8 1 0 0.760441 -1.200361 1.325086 9 6 0 -1.500110 1.180007 -0.327001 10 1 0 -1.978216 2.039591 0.104000 11 1 0 -1.039262 1.324309 -1.284776 12 6 0 -1.474285 0.015853 0.286839 13 6 0 -0.744744 -1.193301 -0.241273 14 1 0 -1.933167 -0.089225 1.254636 15 1 0 -1.222751 -2.103781 0.103716 16 1 0 -0.760490 -1.200333 -1.325085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073887 0.000000 3 H 1.072631 1.822625 0.000000 4 C 1.316329 2.093537 2.090760 0.000000 5 C 2.492092 3.477393 2.741168 1.507709 0.000000 6 H 2.073660 2.420300 3.040684 1.076217 2.206598 7 H 3.323509 4.211682 3.703158 2.142347 1.084657 8 H 2.685000 3.744629 2.540306 2.141707 1.083948 9 C 3.070720 3.589958 3.011198 3.194376 3.315844 10 H 3.589958 3.961978 3.318345 4.020980 4.229052 11 H 3.011198 3.318345 3.305008 3.004333 3.442361 12 C 3.194376 4.020981 3.004334 3.003860 2.527465 13 C 3.315845 4.229052 3.442362 2.527465 1.565657 14 H 3.776113 4.655855 3.291585 3.741378 3.068696 15 H 4.271646 5.239918 4.273567 3.452410 2.172254 16 H 3.675002 4.414589 4.052688 2.747933 2.172352 6 7 8 9 10 6 H 0.000000 7 H 2.426467 0.000000 8 H 3.043795 1.752534 0.000000 9 C 3.776112 4.271646 3.675002 0.000000 10 H 4.655854 5.239918 4.414588 1.073887 0.000000 11 H 3.291584 4.273567 4.052688 1.072631 1.822625 12 C 3.741377 3.452410 2.747933 1.316329 2.093537 13 C 3.068696 2.172254 2.172352 2.492092 3.477393 14 H 4.609224 3.982842 2.914637 2.073660 2.420300 15 H 3.982842 2.454199 2.498192 3.323509 4.211682 16 H 2.914637 2.498192 3.055591 2.685001 3.744629 11 12 13 14 15 11 H 0.000000 12 C 2.090760 0.000000 13 C 2.741168 1.507709 0.000000 14 H 3.040684 1.076217 2.206598 0.000000 15 H 3.703158 2.142347 1.084657 2.426467 0.000000 16 H 2.540306 2.141707 1.083948 3.043795 1.752534 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): 4.7155478 3.2131913 2.1706045 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 225.7492461886 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) = -231.685155551 A.U. after 10 cycles Convg = 0.4773D-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 electric field. with respect to dipole field. 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. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.11D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.18D-01 1.72D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.33D-03 2.16D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.73D-05 1.39D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.62D-07 8.57D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.49D-10 4.90D-06. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.54D-12 2.48D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.83D-15 1.64D-08. Inverted reduced A of dimension 316 with in-core refinement. Isotropic polarizability for W= 0.000000 54.42 Bohr**3. 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= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006058296 -0.000668217 0.000078043 2 1 0.000696986 -0.000247962 -0.000000143 3 1 0.000612118 0.000076845 0.000014782 4 6 0.001707985 -0.000402831 0.000268401 5 6 -0.000472827 0.001115187 0.001131851 6 1 0.000053076 -0.000171357 0.000012639 7 1 -0.000057253 0.000049564 0.000296736 8 1 -0.000169204 0.000248596 0.000063278 9 6 -0.006058330 -0.000667969 -0.000078042 10 1 -0.000696997 -0.000247935 0.000000143 11 1 -0.000612115 0.000076870 -0.000014782 12 6 -0.001707998 -0.000402757 -0.000268401 13 6 0.000472878 0.001115170 -0.001131851 14 1 -0.000053083 -0.000171355 -0.000012639 15 1 0.000057256 0.000049562 -0.000296737 16 1 0.000169215 0.000248589 -0.000063278 ------------------------------------------------------------------- Cartesian Forces: Max 0.006058330 RMS 0.001357143 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 = 6.28427 # 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 1.527390 1.177163 0.327519 2 1 0 2.016745 2.029226 -0.105669 3 1 0 1.071779 1.328532 1.286931 4 6 0 1.481735 0.013411 -0.285822 5 6 0 0.742390 -1.188115 0.246602 6 1 0 1.935698 -0.098736 -1.255217 7 1 0 1.220404 -2.102727 -0.087626 8 1 0 0.750849 -1.186608 1.330568 9 6 0 -1.527343 1.177223 -0.327521 10 1 0 -2.016663 2.029308 0.105666 11 1 0 -1.071725 1.328573 -1.286933 12 6 0 -1.481734 0.013471 0.285822 13 6 0 -0.742437 -1.188085 -0.246600 14 1 0 -1.935703 -0.098656 1.255217 15 1 0 -1.220488 -2.102678 0.087629 16 1 0 -0.750896 -1.186580 -1.330566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073840 0.000000 3 H 1.072831 1.822983 0.000000 4 C 1.316279 2.093371 2.090732 0.000000 5 C 2.493454 3.478413 2.743045 1.507903 0.000000 6 H 2.073568 2.419970 3.040718 1.076283 2.205945 7 H 3.320280 4.208031 3.699329 2.141405 1.084768 8 H 2.682636 3.742574 2.535908 2.141718 1.084000 9 C 3.124175 3.651805 3.063459 3.226569 3.328081 10 H 3.651805 4.038941 3.380081 4.056586 4.240760 11 H 3.063459 3.380081 3.349535 3.041715 3.460702 12 C 3.226569 4.056586 3.041716 3.018100 2.528255 13 C 3.328082 4.240760 3.460703 2.528255 1.564595 14 H 3.805437 4.690601 3.329087 3.750499 3.062091 15 H 4.285526 5.252588 4.297210 3.452435 2.171310 16 H 3.677922 4.416064 4.061924 2.741552 2.171949 6 7 8 9 10 6 H 0.000000 7 H 2.427117 0.000000 8 H 3.045262 1.752435 0.000000 9 C 3.805436 4.285526 3.677922 0.000000 10 H 4.690600 5.252587 4.416064 1.073840 0.000000 11 H 3.329086 4.297210 4.061923 1.072831 1.822983 12 C 3.750499 3.452435 2.741552 1.316279 2.093371 13 C 3.062091 2.171310 2.171949 2.493454 3.478413 14 H 4.614112 3.972473 2.899461 2.073568 2.419970 15 H 3.972472 2.447176 2.504047 3.320280 4.208031 16 H 2.899461 2.504047 3.055629 2.682636 3.742574 11 12 13 14 15 11 H 0.000000 12 C 2.090732 0.000000 13 C 2.743045 1.507903 0.000000 14 H 3.040718 1.076283 2.205945 0.000000 15 H 3.699329 2.141405 1.084768 2.427117 0.000000 16 H 2.535908 2.141718 1.084000 3.045262 1.752435 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): 4.7387052 3.1541023 2.1494754 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 225.3008029215 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) = -231.686061125 A.U. after 9 cycles Convg = 0.8030D-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 electric field. with respect to dipole field. 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. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.11D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.12D-01 1.70D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.27D-03 2.13D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.63D-05 1.40D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.58D-07 8.43D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.25D-10 4.49D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.46D-12 2.42D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.62D-15 1.59D-08. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 54.48 Bohr**3. 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= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005277688 -0.000645559 0.000015351 2 1 0.000590490 -0.000222518 -0.000018013 3 1 0.000559441 0.000059767 0.000010297 4 6 0.001440233 -0.000348631 0.000274980 5 6 -0.000438437 0.001015929 0.001101066 6 1 0.000019062 -0.000147571 0.000011504 7 1 -0.000055862 0.000054451 0.000286121 8 1 -0.000161470 0.000233983 0.000050602 9 6 -0.005277719 -0.000645344 -0.000015351 10 1 -0.000590499 -0.000222495 0.000018013 11 1 -0.000559439 0.000059790 -0.000010297 12 6 -0.001440245 -0.000348570 -0.000274980 13 6 0.000438481 0.001015913 -0.001101067 14 1 -0.000019068 -0.000147570 -0.000011504 15 1 0.000055865 0.000054448 -0.000286121 16 1 0.000161480 0.000233977 -0.000050602 ------------------------------------------------------------------- Cartesian Forces: Max 0.005277719 RMS 0.001188274 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 = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 6.59859 # 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 1.554432 1.174168 0.327838 2 1 0 2.054008 2.018718 -0.108283 3 1 0 1.105340 1.332486 1.289408 4 6 0 1.488845 0.010985 -0.284666 5 6 0 0.739952 -1.182691 0.252394 6 1 0 1.936728 -0.108074 -1.256140 7 1 0 1.218106 -2.101480 -0.070317 8 1 0 0.740500 -1.172004 1.336388 9 6 0 -1.554385 1.174230 -0.327840 10 1 0 -2.053927 2.018801 0.108280 11 1 0 -1.105286 1.332529 -1.289409 12 6 0 -1.488845 0.011045 0.284666 13 6 0 -0.740000 -1.182661 -0.252392 14 1 0 -1.936733 -0.107995 1.256139 15 1 0 -1.218190 -2.101431 0.070320 16 1 0 -0.740548 -1.171976 -1.336386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073798 0.000000 3 H 1.073017 1.823300 0.000000 4 C 1.316229 2.093206 2.090730 0.000000 5 C 2.494765 3.479346 2.744999 1.508024 0.000000 6 H 2.073470 2.419623 3.040762 1.076352 2.205164 7 H 3.316852 4.204307 3.695090 2.140502 1.084872 8 H 2.680332 3.740733 2.531361 2.141798 1.084047 9 C 3.177209 3.712393 3.116836 3.258259 3.340019 10 H 3.712393 4.113639 3.441955 4.091084 4.251597 11 H 3.116836 3.441955 3.396640 3.079855 3.479711 12 C 3.258260 4.091084 3.079855 3.031630 2.528554 13 C 3.340019 4.251597 3.479712 2.528554 1.563671 14 H 3.833264 4.723406 3.366051 3.758034 3.054033 15 H 4.299220 5.264485 4.321661 3.452008 2.170612 16 H 3.679805 4.415689 4.071170 2.734174 2.171685 6 7 8 9 10 6 H 0.000000 7 H 2.428221 0.000000 8 H 3.046983 1.752384 0.000000 9 C 3.833264 4.299220 3.679805 0.000000 10 H 4.723406 5.264485 4.415689 1.073798 0.000000 11 H 3.366050 4.321661 4.071170 1.073017 1.823300 12 C 3.758034 3.452008 2.734174 1.316229 2.093206 13 C 3.054033 2.170612 2.171685 2.494765 3.479346 14 H 4.616843 3.960615 2.882036 2.073470 2.419623 15 H 3.960615 2.440352 2.510624 3.316852 4.204308 16 H 2.882036 2.510624 3.055688 2.680332 3.740733 11 12 13 14 15 11 H 0.000000 12 C 2.090730 0.000000 13 C 2.744999 1.508024 0.000000 14 H 3.040762 1.076352 2.205164 0.000000 15 H 3.695090 2.140502 1.084872 2.428221 0.000000 16 H 2.531361 2.141798 1.084047 3.046983 1.752384 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): 4.7630976 3.0972338 2.1291112 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 224.8751172901 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) = -231.686855659 A.U. after 9 cycles Convg = 0.6167D-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 electric field. with respect to dipole field. 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. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.10D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.06D-01 1.68D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.21D-03 2.09D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.54D-05 1.40D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.56D-07 8.28D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.05D-10 4.38D-06. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.40D-12 2.36D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.30D-15 1.51D-08. Inverted reduced A of dimension 316 with in-core refinement. Isotropic polarizability for W= 0.000000 54.55 Bohr**3. 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= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004589450 -0.000622773 -0.000019612 2 1 0.000500329 -0.000200177 -0.000027837 3 1 0.000508478 0.000043569 0.000004695 4 6 0.001207497 -0.000288840 0.000273887 5 6 -0.000401947 0.000917040 0.001038535 6 1 -0.000006501 -0.000124194 0.000012847 7 1 -0.000055093 0.000059218 0.000268861 8 1 -0.000149713 0.000216029 0.000036021 9 6 -0.004589479 -0.000622586 0.000019612 10 1 -0.000500337 -0.000200157 0.000027837 11 1 -0.000508477 0.000043590 -0.000004695 12 6 -0.001207506 -0.000288789 -0.000273887 13 6 0.000401986 0.000917025 -0.001038536 14 1 0.000006496 -0.000124195 -0.000012847 15 1 0.000055095 0.000059216 -0.000268861 16 1 0.000149722 0.000216024 -0.000036021 ------------------------------------------------------------------- Cartesian Forces: Max 0.004589479 RMS 0.001038134 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 = 6.91293 # 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 1.581318 1.170942 0.328052 2 1 0 2.090275 2.007984 -0.111590 3 1 0 1.139885 1.336027 1.292218 4 6 0 1.495621 0.008568 -0.283392 5 6 0 0.737407 -1.177082 0.258512 6 1 0 1.936394 -0.117175 -1.257349 7 1 0 1.215739 -2.100039 -0.052141 8 1 0 0.729624 -1.156750 1.342381 9 6 0 -1.581270 1.171005 -0.328053 10 1 0 -2.090194 2.008069 0.111587 11 1 0 -1.139831 1.336071 -1.292220 12 6 0 -1.495621 0.008628 0.283391 13 6 0 -0.737455 -1.177053 -0.258510 14 1 0 -1.936399 -0.117095 1.257349 15 1 0 -1.215823 -2.099990 0.052144 16 1 0 -0.729670 -1.156723 -1.342379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073761 0.000000 3 H 1.073188 1.823580 0.000000 4 C 1.316176 2.093035 2.090751 0.000000 5 C 2.496044 3.480212 2.747045 1.508082 0.000000 6 H 2.073360 2.419245 3.040808 1.076423 2.204270 7 H 3.313232 4.200500 3.690474 2.139633 1.084968 8 H 2.678133 3.739110 2.526810 2.141928 1.084088 9 C 3.229928 3.771954 3.171308 3.289455 3.351692 10 H 3.771954 4.186422 3.504132 4.124570 4.261701 11 H 3.171308 3.504131 3.446218 3.118590 3.499247 12 C 3.289456 4.124571 3.118591 3.044466 2.528427 13 C 3.351692 4.261702 3.499247 2.528427 1.562859 14 H 3.859659 4.754373 3.402397 3.764098 3.044748 15 H 4.312669 5.275655 4.346648 3.451163 2.170128 16 H 3.680901 4.413877 4.080459 2.726037 2.171539 6 7 8 9 10 6 H 0.000000 7 H 2.429737 0.000000 8 H 3.048870 1.752368 0.000000 9 C 3.859658 4.312669 3.680900 0.000000 10 H 4.754372 5.275655 4.413876 1.073761 0.000000 11 H 3.402396 4.346648 4.080458 1.073188 1.823580 12 C 3.764098 3.451163 2.726037 1.316176 2.093035 13 C 3.044748 2.170128 2.171539 2.496044 3.480212 14 H 4.617601 3.947506 2.862829 2.073360 2.419245 15 H 3.947505 2.433797 2.517772 3.313232 4.200500 16 H 2.862829 2.517772 3.055729 2.678133 3.739111 11 12 13 14 15 11 H 0.000000 12 C 2.090751 0.000000 13 C 2.747045 1.508082 0.000000 14 H 3.040808 1.076423 2.204270 0.000000 15 H 3.690475 2.139633 1.084968 2.429736 0.000000 16 H 2.526810 2.141928 1.084088 3.048870 1.752368 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7887580 3.0423735 2.1094289 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 224.4701725787 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) = -231.687550612 A.U. after 9 cycles Convg = 0.5267D-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 electric field. with respect to dipole field. 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. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.10D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.00D-01 1.66D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.16D-03 2.05D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.45D-05 1.40D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.53D-07 8.10D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.87D-10 4.37D-06. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.35D-12 2.29D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.12D-15 1.50D-08. Inverted reduced A of dimension 316 with in-core refinement. Isotropic polarizability for W= 0.000000 54.62 Bohr**3. 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= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003980505 -0.000600027 -0.000031557 2 1 0.000423753 -0.000180372 -0.000030896 3 1 0.000458822 0.000028167 -0.000001242 4 6 0.001010986 -0.000225053 0.000265355 5 6 -0.000361213 0.000820332 0.000947849 6 1 -0.000024028 -0.000101371 0.000015756 7 1 -0.000054350 0.000063051 0.000245458 8 1 -0.000134354 0.000195165 0.000021049 9 6 -0.003980532 -0.000599866 0.000031557 10 1 -0.000423760 -0.000180355 0.000030897 11 1 -0.000458821 0.000028185 0.000001242 12 6 -0.001010993 -0.000225010 -0.000265354 13 6 0.000361247 0.000820317 -0.000947850 14 1 0.000024024 -0.000101371 -0.000015756 15 1 0.000054353 0.000063048 -0.000245459 16 1 0.000134362 0.000195160 -0.000021050 ------------------------------------------------------------------- Cartesian Forces: Max 0.003980532 RMS 0.000903919 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 = 7.22727 # 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 1.608104 1.167456 0.328277 2 1 0 2.125761 1.997021 -0.115281 3 1 0 1.175311 1.339020 1.295397 4 6 0 1.502101 0.006223 -0.282031 5 6 0 0.734797 -1.171309 0.264784 6 1 0 1.934894 -0.125869 -1.258801 7 1 0 1.213268 -2.098357 -0.033535 8 1 0 0.718502 -1.141087 1.348363 9 6 0 -1.608057 1.167520 -0.328278 10 1 0 -2.125680 1.997107 0.115278 11 1 0 -1.175257 1.339065 -1.295399 12 6 0 -1.502100 0.006283 0.282031 13 6 0 -0.734844 -1.171280 -0.264783 14 1 0 -1.934900 -0.125790 1.258801 15 1 0 -1.213353 -2.098308 0.033539 16 1 0 -0.718548 -1.141060 -1.348362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073727 0.000000 3 H 1.073343 1.823823 0.000000 4 C 1.316121 2.092854 2.090793 0.000000 5 C 2.497303 3.481027 2.749176 1.508092 0.000000 6 H 2.073233 2.418829 3.040854 1.076493 2.203291 7 H 3.309431 4.196599 3.685520 2.138791 1.085056 8 H 2.676068 3.737694 2.522381 2.142086 1.084123 9 C 3.282492 3.830774 3.226897 3.320215 3.363155 10 H 3.830774 4.257688 3.566834 4.157195 4.271247 11 H 3.226897 3.566833 3.498198 3.157788 3.519156 12 C 3.320215 4.157195 3.157788 3.056696 2.527990 13 C 3.363155 4.271247 3.519156 2.527990 1.562142 14 H 3.884744 4.783659 3.438083 3.768894 3.034545 15 H 4.325818 5.286166 4.371867 3.449974 2.169813 16 H 3.681531 4.411138 4.089860 2.717462 2.171489 6 7 8 9 10 6 H 0.000000 7 H 2.431610 0.000000 8 H 3.050833 1.752371 0.000000 9 C 3.884743 4.325818 3.681531 0.000000 10 H 4.783658 5.286166 4.411137 1.073727 0.000000 11 H 3.438083 4.371867 4.089860 1.073343 1.823823 12 C 3.768894 3.449974 2.717462 1.316121 2.092854 13 C 3.034545 2.169813 2.171489 2.497303 3.481027 14 H 4.616668 3.933461 2.842427 2.073233 2.418829 15 H 3.933461 2.427548 2.525292 3.309431 4.196599 16 H 2.842427 2.525292 3.055722 2.676068 3.737694 11 12 13 14 15 11 H 0.000000 12 C 2.090794 0.000000 13 C 2.749176 1.508092 0.000000 14 H 3.040854 1.076493 2.203291 0.000000 15 H 3.685520 2.138791 1.085056 2.431610 0.000000 16 H 2.522382 2.142086 1.084123 3.050833 1.752371 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8157599 2.9892229 2.0903037 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 224.0828335422 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) = -231.688155430 A.U. after 9 cycles Convg = 0.5080D-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 electric field. with respect to dipole field. 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. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.09D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.94D-01 1.63D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.11D-03 2.01D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.36D-05 1.39D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.51D-07 7.90D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.72D-10 4.35D-06. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.31D-12 2.21D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.98D-15 1.51D-08. Inverted reduced A of dimension 316 with in-core refinement. Isotropic polarizability for W= 0.000000 54.69 Bohr**3. 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= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003438966 -0.000577384 -0.000025157 2 1 0.000358263 -0.000162434 -0.000028720 3 1 0.000410459 0.000013508 -0.000006702 4 6 0.000847611 -0.000158761 0.000249998 5 6 -0.000315749 0.000726907 0.000835031 6 1 -0.000034692 -0.000079217 0.000019210 7 1 -0.000052988 0.000065183 0.000217008 8 1 -0.000116228 0.000172105 0.000007230 9 6 -0.003438991 -0.000577245 0.000025157 10 1 -0.000358270 -0.000162419 0.000028721 11 1 -0.000410459 0.000013524 0.000006702 12 6 -0.000847616 -0.000158725 -0.000249998 13 6 0.000315779 0.000726894 -0.000835032 14 1 0.000034689 -0.000079219 -0.000019210 15 1 0.000052990 0.000065181 -0.000217008 16 1 0.000116235 0.000172101 -0.000007230 ------------------------------------------------------------------- Cartesian Forces: Max 0.003438991 RMS 0.000783195 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 = 0.31435 NET REACTION COORDINATE UP TO THIS POINT = 7.54162 # 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 1.634864 1.163674 0.328652 2 1 0 2.160681 1.985831 -0.119008 3 1 0 1.211549 1.341290 1.299023 4 6 0 1.508338 0.004022 -0.280628 5 6 0 0.732181 -1.165392 0.271024 6 1 0 1.932424 -0.133955 -1.260476 7 1 0 1.210675 -2.096392 -0.014988 8 1 0 0.707456 -1.125278 1.354151 9 6 0 -1.634817 1.163739 -0.328653 10 1 0 -2.160601 1.985918 0.119005 11 1 0 -1.211495 1.341337 -1.299025 12 6 0 -1.508337 0.004083 0.280628 13 6 0 -0.732228 -1.165363 -0.271022 14 1 0 -1.932429 -0.133875 1.260476 15 1 0 -1.210759 -2.096343 0.014992 16 1 0 -0.707502 -1.125252 -1.354149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073697 0.000000 3 H 1.073482 1.824034 0.000000 4 C 1.316064 2.092663 2.090854 0.000000 5 C 2.498541 3.481802 2.751369 1.508068 0.000000 6 H 2.073091 2.418376 3.040895 1.076563 2.202258 7 H 3.305458 4.192598 3.680256 2.137968 1.085136 8 H 2.674142 3.736450 2.518156 2.142249 1.084151 9 C 3.335096 3.889164 3.283696 3.350623 3.374485 10 H 3.889164 4.327832 3.630342 4.189121 4.280427 11 H 3.283696 3.630342 3.552604 3.197348 3.539297 12 C 3.350623 4.189121 3.197348 3.068442 2.527387 13 C 3.374485 4.280427 3.539297 2.527387 1.561508 14 H 3.908646 4.811412 3.473068 3.772651 3.023771 15 H 4.338625 5.296104 4.397003 3.448538 2.169617 16 H 3.682075 4.408047 4.099501 2.708810 2.171517 6 7 8 9 10 6 H 0.000000 7 H 2.433787 0.000000 8 H 3.052792 1.752380 0.000000 9 C 3.908646 4.338625 3.682075 0.000000 10 H 4.811412 5.296104 4.408047 1.073697 0.000000 11 H 3.473067 4.397003 4.099501 1.073482 1.824034 12 C 3.772651 3.448538 2.708810 1.316064 2.092663 13 C 3.023771 2.169617 2.171517 2.498541 3.481802 14 H 4.614357 3.918850 2.821463 2.073091 2.418376 15 H 3.918850 2.421620 2.532956 3.305458 4.192598 16 H 2.821462 2.532956 3.055650 2.674142 3.736450 11 12 13 14 15 11 H 0.000000 12 C 2.090854 0.000000 13 C 2.751369 1.508068 0.000000 14 H 3.040895 1.076563 2.202258 0.000000 15 H 3.680256 2.137968 1.085136 2.433787 0.000000 16 H 2.518156 2.142249 1.084151 3.052792 1.752380 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8442012 2.9374500 2.0715928 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 223.7093708262 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) = -231.688678106 A.U. after 9 cycles Convg = 0.5303D-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 electric field. with respect to dipole field. 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. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.09D+01 2.42D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.89D-01 1.60D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.06D-03 1.96D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.28D-05 1.38D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.49D-07 7.68D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.59D-10 4.30D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.29D-12 2.14D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.98D-15 1.48D-08. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 54.76 Bohr**3. 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= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002954576 -0.000555037 -0.000005101 2 1 0.000301744 -0.000145685 -0.000022969 3 1 0.000363758 -0.000000474 -0.000011122 4 6 0.000711404 -0.000091296 0.000228874 5 6 -0.000266569 0.000637379 0.000707864 6 1 -0.000040207 -0.000057808 0.000022388 7 1 -0.000050436 0.000065057 0.000185096 8 1 -0.000096479 0.000147785 -0.000004116 9 6 -0.002954600 -0.000554918 0.000005101 10 1 -0.000301750 -0.000145673 0.000022970 11 1 -0.000363758 -0.000000459 0.000011122 12 6 -0.000711406 -0.000091266 -0.000228874 13 6 0.000266596 0.000637368 -0.000707866 14 1 0.000040205 -0.000057809 -0.000022388 15 1 0.000050439 0.000065055 -0.000185096 16 1 0.000096485 0.000147781 0.000004116 ------------------------------------------------------------------- Cartesian Forces: Max 0.002954600 RMS 0.000674096 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 = 7.85597 # 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 1.661678 1.159549 0.329340 2 1 0 2.195213 1.974432 -0.122402 3 1 0 1.248589 1.342610 1.303240 4 6 0 1.514374 0.002052 -0.279242 5 6 0 0.729628 -1.159353 0.277035 6 1 0 1.929108 -0.141177 -1.262408 7 1 0 1.207962 -2.094111 0.002980 8 1 0 0.696832 -1.109606 1.359570 9 6 0 -1.661631 1.159615 -0.329342 10 1 0 -2.195133 1.974520 0.122399 11 1 0 -1.248535 1.342659 -1.303242 12 6 0 -1.514374 0.002114 0.279242 13 6 0 -0.729675 -1.159324 -0.277033 14 1 0 -1.929114 -0.141098 1.262408 15 1 0 -1.208046 -2.094063 -0.002977 16 1 0 -0.696877 -1.109581 -1.359568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073669 0.000000 3 H 1.073608 1.824212 0.000000 4 C 1.316005 2.092468 2.090929 0.000000 5 C 2.499752 3.482542 2.753586 1.508023 0.000000 6 H 2.072937 2.417897 3.040934 1.076631 2.201208 7 H 3.301314 4.188487 3.674695 2.137157 1.085211 8 H 2.672334 3.735328 2.514155 2.142397 1.084174 9 C 3.387956 3.947404 3.341885 3.380750 3.385768 10 H 3.947404 4.397166 3.694986 4.220473 4.289441 11 H 3.341885 3.694986 3.609623 3.237201 3.559560 12 C 3.380750 4.220473 3.237201 3.079809 2.526768 13 C 3.385768 4.289441 3.559560 2.526768 1.560947 14 H 3.931422 4.837689 3.507257 3.775551 3.012758 15 H 4.351062 5.305570 4.421762 3.446968 2.169486 16 H 3.682953 4.405212 4.109577 2.700456 2.171604 6 7 8 9 10 6 H 0.000000 7 H 2.436228 0.000000 8 H 3.054689 1.752381 0.000000 9 C 3.931422 4.351061 3.682953 0.000000 10 H 4.837689 5.305570 4.405212 1.073669 0.000000 11 H 3.507257 4.421762 4.109577 1.073608 1.824212 12 C 3.775551 3.446968 2.700456 1.316005 2.092468 13 C 3.012758 2.169486 2.171604 2.499752 3.482542 14 H 4.610918 3.904057 2.800543 2.072937 2.417897 15 H 3.904057 2.416015 2.540521 3.301314 4.188488 16 H 2.800543 2.540521 3.055510 2.672334 3.735329 11 12 13 14 15 11 H 0.000000 12 C 2.090929 0.000000 13 C 2.753586 1.508023 0.000000 14 H 3.040934 1.076631 2.201208 0.000000 15 H 3.674695 2.137157 1.085211 2.436228 0.000000 16 H 2.514155 2.142397 1.084174 3.054689 1.752381 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8741823 2.8867511 2.0531658 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 223.3461443540 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) = -231.689125787 A.U. after 9 cycles Convg = 0.6696D-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 electric field. with respect to dipole field. 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. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.08D+01 2.42D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.83D-01 1.57D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.00D-03 1.94D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.20D-05 1.36D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.47D-07 7.43D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.49D-10 4.23D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.28D-12 2.16D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.90D-15 1.49D-08. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 54.83 Bohr**3. 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= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002519136 -0.000533495 0.000023883 2 1 0.000252529 -0.000129509 -0.000015317 3 1 0.000319419 -0.000013881 -0.000014391 4 6 0.000595326 -0.000023739 0.000203538 5 6 -0.000215740 0.000552082 0.000574998 6 1 -0.000042559 -0.000037144 0.000024939 7 1 -0.000046324 0.000062397 0.000151600 8 1 -0.000076406 0.000123221 -0.000012083 9 6 -0.002519158 -0.000533394 -0.000023883 10 1 -0.000252534 -0.000129498 0.000015317 11 1 -0.000319420 -0.000013868 0.000014391 12 6 -0.000595326 -0.000023714 -0.000203538 13 6 0.000215762 0.000552073 -0.000574999 14 1 0.000042558 -0.000037145 -0.000024939 15 1 0.000046327 0.000062396 -0.000151601 16 1 0.000076411 0.000123218 0.000012083 ------------------------------------------------------------------- Cartesian Forces: Max 0.002519158 RMS 0.000575428 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 = 8.17030 # 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 1.688610 1.155026 0.330534 2 1 0 2.229455 1.962870 -0.125078 3 1 0 1.286497 1.342680 1.308270 4 6 0 1.520213 0.000420 -0.277943 5 6 0 0.727217 -1.153225 0.282618 6 1 0 1.924938 -0.147207 -1.264694 7 1 0 1.205166 -2.091490 0.019832 8 1 0 0.686982 -1.094375 1.364464 9 6 0 -1.688563 1.155093 -0.330535 10 1 0 -2.229376 1.962960 0.125075 11 1 0 -1.286443 1.342730 -1.308272 12 6 0 -1.520213 0.000481 0.277943 13 6 0 -0.727263 -1.153197 -0.282617 14 1 0 -1.924945 -0.147128 1.264694 15 1 0 -1.205250 -2.091442 -0.019829 16 1 0 -0.687026 -1.094349 -1.364462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073642 0.000000 3 H 1.073721 1.824360 0.000000 4 C 1.315948 2.092272 2.091019 0.000000 5 C 2.500919 3.483243 2.755776 1.507968 0.000000 6 H 2.072780 2.417412 3.040974 1.076696 2.200179 7 H 3.296987 4.184256 3.668817 2.136355 1.085280 8 H 2.670594 3.734260 2.510341 2.142510 1.084192 9 C 3.441266 4.005693 3.401743 3.410613 3.397100 10 H 4.005693 4.465842 3.761125 4.251282 4.298473 11 H 3.401743 3.761125 3.669648 3.277299 3.579882 12 C 3.410613 4.251282 3.277300 3.090824 2.526262 13 C 3.397100 4.298473 3.579882 2.526262 1.560449 14 H 3.952978 4.862365 3.540450 3.777646 3.001777 15 H 4.363111 5.314670 4.445880 3.445382 2.169367 16 H 3.684609 4.403240 4.120365 2.692758 2.171733 6 7 8 9 10 6 H 0.000000 7 H 2.438917 0.000000 8 H 3.056490 1.752366 0.000000 9 C 3.952978 4.363111 3.684609 0.000000 10 H 4.862365 5.314670 4.403240 1.073642 0.000000 11 H 3.540450 4.445880 4.120365 1.073721 1.824360 12 C 3.777646 3.445382 2.692758 1.315948 2.092272 13 C 3.001777 2.169367 2.171733 2.500919 3.483243 14 H 4.606453 3.889450 2.780178 2.072780 2.417412 15 H 3.889450 2.410743 2.547735 3.296987 4.184256 16 H 2.780178 2.547735 3.055312 2.670594 3.734260 11 12 13 14 15 11 H 0.000000 12 C 2.091019 0.000000 13 C 2.755776 1.507968 0.000000 14 H 3.040974 1.076696 2.200179 0.000000 15 H 3.668817 2.136355 1.085280 2.438917 0.000000 16 H 2.510341 2.142510 1.084192 3.056490 1.752366 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9057756 2.8369116 2.0349344 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 222.9903201243 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) = -231.689505325 A.U. after 9 cycles Convg = 0.7970D-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 electric field. with respect to dipole field. 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. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.07D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.77D-01 1.54D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.94D-03 1.95D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.12D-05 1.34D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.45D-07 7.15D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.40D-10 4.16D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.29D-12 2.17D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.86D-15 1.50D-08. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 54.90 Bohr**3. 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= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002126766 -0.000513658 0.000057162 2 1 0.000209457 -0.000113452 -0.000007295 3 1 0.000278368 -0.000026904 -0.000017106 4 6 0.000493046 0.000043244 0.000176096 5 6 -0.000165961 0.000471306 0.000444769 6 1 -0.000043653 -0.000017162 0.000027162 7 1 -0.000040536 0.000057199 0.000118401 8 1 -0.000057283 0.000099372 -0.000016256 9 6 -0.002126788 -0.000513573 -0.000057161 10 1 -0.000209462 -0.000113444 0.000007295 11 1 -0.000278369 -0.000026893 0.000017106 12 6 -0.000493043 0.000043265 -0.000176096 13 6 0.000165980 0.000471299 -0.000444769 14 1 0.000043653 -0.000017164 -0.000027162 15 1 0.000040538 0.000057197 -0.000118401 16 1 0.000057287 0.000099370 0.000016256 ------------------------------------------------------------------- Cartesian Forces: Max 0.002126788 RMS 0.000486668 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 = 0.31432 NET REACTION COORDINATE UP TO THIS POINT = 8.48462 # 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 1.715693 1.150041 0.332449 2 1 0 2.263388 1.951233 -0.126649 3 1 0 1.325420 1.341116 1.314427 4 6 0 1.525789 -0.000745 -0.276816 5 6 0 0.725029 -1.147062 0.287578 6 1 0 1.919721 -0.151615 -1.267507 7 1 0 1.202370 -2.088516 0.035013 8 1 0 0.678263 -1.079916 1.368692 9 6 0 -1.715647 1.150110 -0.332450 10 1 0 -2.263309 1.951324 0.126646 11 1 0 -1.325366 1.341167 -1.314429 12 6 0 -1.525789 -0.000683 0.276816 13 6 0 -0.725076 -1.147033 -0.287576 14 1 0 -1.919727 -0.151536 1.267507 15 1 0 -1.202454 -2.088468 -0.035009 16 1 0 -0.678306 -1.079890 -1.368691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073615 0.000000 3 H 1.073827 1.824480 0.000000 4 C 1.315894 2.092085 2.091122 0.000000 5 C 2.502021 3.483900 2.757883 1.507912 0.000000 6 H 2.072629 2.416946 3.041023 1.076760 2.199203 7 H 3.292450 4.179888 3.662570 2.135562 1.085348 8 H 2.668852 3.733166 2.506621 2.142570 1.084207 9 C 3.495166 4.064095 3.463636 3.440126 3.408568 10 H 4.064095 4.533778 3.829119 4.281427 4.307675 11 H 3.463636 3.829119 3.733302 3.317597 3.600254 12 C 3.440126 4.281428 3.317598 3.101392 2.525962 13 C 3.408568 4.307675 3.600255 2.525962 1.560002 14 H 3.972999 4.885055 3.572281 3.778790 2.990998 15 H 4.374763 5.323499 4.469136 3.443889 2.169217 16 H 3.687506 4.402719 4.132228 2.686034 2.171886 6 7 8 9 10 6 H 0.000000 7 H 2.441872 0.000000 8 H 3.058187 1.752332 0.000000 9 C 3.972998 4.374763 3.687506 0.000000 10 H 4.885054 5.323499 4.402719 1.073615 0.000000 11 H 3.572281 4.469136 4.132228 1.073827 1.824480 12 C 3.778790 3.443889 2.686034 1.315894 2.092085 13 C 2.990998 2.169217 2.171886 2.502021 3.483900 14 H 4.600832 3.875362 2.760739 2.072629 2.416946 15 H 3.875362 2.405844 2.554340 3.292450 4.179888 16 H 2.760739 2.554340 3.055085 2.668852 3.733166 11 12 13 14 15 11 H 0.000000 12 C 2.091122 0.000000 13 C 2.757883 1.507912 0.000000 14 H 3.041023 1.076760 2.199203 0.000000 15 H 3.662570 2.135562 1.085348 2.441871 0.000000 16 H 2.506622 2.142570 1.084207 3.058187 1.752332 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): 4.9389883 2.7878598 2.0168804 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 222.6405142405 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) = -231.689823691 A.U. after 9 cycles Convg = 0.9685D-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 electric field. with respect to dipole field. 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. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.06D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.70D-01 1.50D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.87D-03 1.96D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.03D-05 1.32D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.43D-07 7.07D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.34D-10 4.06D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.31D-12 2.17D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.98D-15 1.53D-08. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 54.97 Bohr**3. 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= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001773904 -0.000496921 0.000090385 2 1 0.000171932 -0.000097197 -0.000000165 3 1 0.000241596 -0.000039840 -0.000020692 4 6 0.000400536 0.000109398 0.000148964 5 6 -0.000119913 0.000395455 0.000324214 6 1 -0.000045031 0.000002316 0.000030213 7 1 -0.000033240 0.000049709 0.000087146 8 1 -0.000040167 0.000077032 -0.000016730 9 6 -0.001773924 -0.000496850 -0.000090384 10 1 -0.000171935 -0.000097190 0.000000165 11 1 -0.000241598 -0.000039830 0.000020692 12 6 -0.000400531 0.000109415 -0.000148964 13 6 0.000119929 0.000395450 -0.000324215 14 1 0.000045031 0.000002314 -0.000030213 15 1 0.000033242 0.000049708 -0.000087146 16 1 0.000040170 0.000077031 0.000016730 ------------------------------------------------------------------- Cartesian Forces: Max 0.001773924 RMS 0.000407923 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 = 8.79890 # 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 1.742903 1.144528 0.335323 2 1 0 2.296841 1.939663 -0.126739 3 1 0 1.365562 1.337444 1.322095 4 6 0 1.530957 -0.001279 -0.275950 5 6 0 0.723151 -1.140944 0.291719 6 1 0 1.913056 -0.153851 -1.271075 7 1 0 1.199702 -2.085189 0.047938 8 1 0 0.671029 -1.066615 1.372133 9 6 0 -1.742856 1.144598 -0.335325 10 1 0 -2.296763 1.939755 0.126736 11 1 0 -1.365509 1.337497 -1.322097 12 6 0 -1.530957 -0.001217 0.275950 13 6 0 -0.723197 -1.140916 -0.291717 14 1 0 -1.913062 -0.153773 1.271075 15 1 0 -1.199786 -2.085141 -0.047935 16 1 0 -0.671072 -1.066590 -1.372131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073587 0.000000 3 H 1.073928 1.824574 0.000000 4 C 1.315846 2.091912 2.091240 0.000000 5 C 2.503034 3.484501 2.759851 1.507858 0.000000 6 H 2.072500 2.416526 3.041092 1.076824 2.198306 7 H 3.287663 4.175363 3.655873 2.134787 1.085416 8 H 2.667029 3.731969 2.502875 2.142567 1.084222 9 C 3.549688 4.122474 3.527960 3.469065 3.420245 10 H 4.122474 4.600593 3.899268 4.310593 4.317153 11 H 3.527959 3.899268 3.801382 3.358014 3.620714 12 C 3.469065 4.310593 3.358014 3.111255 2.525911 13 C 3.420246 4.317153 3.620715 2.525911 1.559589 14 H 3.990901 4.905063 3.602181 3.778598 2.980481 15 H 4.386008 5.332134 4.491334 3.442590 2.168999 16 H 3.692116 4.404210 4.145615 2.680565 2.172046 6 7 8 9 10 6 H 0.000000 7 H 2.445145 0.000000 8 H 3.059790 1.752278 0.000000 9 C 3.990901 4.386008 3.692116 0.000000 10 H 4.905063 5.332134 4.404210 1.073587 0.000000 11 H 3.602181 4.491334 4.145614 1.073928 1.824574 12 C 3.778598 3.442590 2.680565 1.315846 2.091912 13 C 2.980481 2.168999 2.172046 2.503034 3.484501 14 H 4.593659 3.862089 2.742448 2.072500 2.416526 15 H 3.862089 2.401402 2.560065 3.287663 4.175363 16 H 2.742448 2.560065 3.054869 2.667029 3.731969 11 12 13 14 15 11 H 0.000000 12 C 2.091240 0.000000 13 C 2.759851 1.507858 0.000000 14 H 3.041092 1.076824 2.198306 0.000000 15 H 3.655873 2.134787 1.085416 2.445145 0.000000 16 H 2.502875 2.142567 1.084222 3.059790 1.752278 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9737162 2.7397110 1.9990742 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 222.2972583374 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) = -231.690088259 A.U. after 10 cycles Convg = 0.1964D-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 electric field. with respect to dipole field. 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. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.05D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.63D-01 1.46D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.79D-03 1.96D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.94D-05 1.29D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.41D-07 7.02D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.29D-10 3.97D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.33D-12 2.17D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.00D-15 1.52D-08. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 55.04 Bohr**3. 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= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001459055 -0.000484997 0.000119839 2 1 0.000139820 -0.000080636 0.000005270 3 1 0.000210051 -0.000053114 -0.000027557 4 6 0.000316947 0.000174731 0.000124532 5 6 -0.000079821 0.000325203 0.000218348 6 1 -0.000047713 0.000021546 0.000036212 7 1 -0.000024889 0.000040419 0.000059095 8 1 -0.000025765 0.000056808 -0.000014114 9 6 -0.001459075 -0.000484938 -0.000119838 10 1 -0.000139823 -0.000080630 -0.000005270 11 1 -0.000210054 -0.000053106 0.000027558 12 6 -0.000316939 0.000174744 -0.000124532 13 6 0.000079834 0.000325200 -0.000218349 14 1 0.000047714 0.000021544 -0.000036212 15 1 0.000024890 0.000040418 -0.000059095 16 1 0.000025767 0.000056807 0.000014114 ------------------------------------------------------------------- Cartesian Forces: Max 0.001459075 RMS 0.000339877 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 = 0.31422 NET REACTION COORDINATE UP TO THIS POINT = 9.11313 # 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 1.770122 1.138429 0.339391 2 1 0 2.329471 1.928364 -0.124997 3 1 0 1.407115 1.331132 1.331679 4 6 0 1.535489 -0.000993 -0.275435 5 6 0 0.721666 -1.134991 0.294846 6 1 0 1.904382 -0.153270 -1.275648 7 1 0 1.197331 -2.081525 0.057997 8 1 0 0.665631 -1.054926 1.374674 9 6 0 -1.770076 1.138499 -0.339393 10 1 0 -2.329393 1.928458 0.124994 11 1 0 -1.407061 1.331187 -1.331681 12 6 0 -1.535489 -0.000931 0.275435 13 6 0 -0.721711 -1.134962 -0.294845 14 1 0 -1.904389 -0.153192 1.275648 15 1 0 -1.197415 -2.081477 -0.057994 16 1 0 -0.665674 -1.054901 -1.374672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073557 0.000000 3 H 1.074031 1.824645 0.000000 4 C 1.315806 2.091759 2.091375 0.000000 5 C 2.503933 3.485032 2.761634 1.507806 0.000000 6 H 2.072405 2.416174 3.041197 1.076892 2.197509 7 H 3.282586 4.170663 3.648630 2.134043 1.085487 8 H 2.665054 3.730602 2.498984 2.142495 1.084241 9 C 3.604684 4.180447 3.595015 3.497041 3.432170 10 H 4.180447 4.665567 3.971697 4.338253 4.326953 11 H 3.595015 3.971697 3.874670 3.398376 3.641305 12 C 3.497041 4.338253 3.398376 3.119994 2.526107 13 C 3.432170 4.326954 3.641305 2.526107 1.559190 14 H 4.005857 4.921407 3.629382 3.776477 2.970196 15 H 4.396815 5.340621 4.512279 3.441578 2.168687 16 H 3.698893 4.408225 4.161003 2.676596 2.172192 6 7 8 9 10 6 H 0.000000 7 H 2.448815 0.000000 8 H 3.061322 1.752212 0.000000 9 C 4.005856 4.396815 3.698893 0.000000 10 H 4.921407 5.340621 4.408225 1.073557 0.000000 11 H 3.629382 4.512279 4.161003 1.074031 1.824645 12 C 3.776477 3.441578 2.676596 1.315806 2.091759 13 C 2.970196 2.168687 2.172192 2.503933 3.485032 14 H 4.584304 3.849910 2.725424 2.072405 2.416174 15 H 3.849910 2.397554 2.564621 3.282586 4.170663 16 H 2.725423 2.564621 3.054714 2.665054 3.730602 11 12 13 14 15 11 H 0.000000 12 C 2.091375 0.000000 13 C 2.761634 1.507806 0.000000 14 H 3.041197 1.076892 2.197509 0.000000 15 H 3.648630 2.134043 1.085487 2.448815 0.000000 16 H 2.498984 2.142495 1.084241 3.061322 1.752212 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): 5.0096975 2.6927953 1.9816834 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 221.9632090281 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) = -231.690306931 A.U. after 10 cycles Convg = 0.2029D-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 electric field. with respect to dipole field. 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. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.03D+01 2.40D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.55D-01 1.42D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.70D-03 1.96D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.85D-05 1.27D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.38D-07 6.94D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.24D-10 3.86D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.37D-12 2.17D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.03D-15 1.51D-08. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 55.12 Bohr**3. 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= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001182338 -0.000479317 0.000142858 2 1 0.000113165 -0.000063957 0.000008815 3 1 0.000184563 -0.000067185 -0.000040913 4 6 0.000244381 0.000238850 0.000104638 5 6 -0.000047080 0.000261460 0.000130074 6 1 -0.000052265 0.000040759 0.000048131 7 1 -0.000016284 0.000030195 0.000035131 8 1 -0.000014357 0.000039163 -0.000009604 9 6 -0.001182357 -0.000479270 -0.000142858 10 1 -0.000113168 -0.000063953 -0.000008814 11 1 -0.000184566 -0.000067178 0.000040913 12 6 -0.000244371 0.000238860 -0.000104638 13 6 0.000047090 0.000261459 -0.000130074 14 1 0.000052267 0.000040757 -0.000048131 15 1 0.000016285 0.000030195 -0.000035131 16 1 0.000014359 0.000039163 0.000009604 ------------------------------------------------------------------- Cartesian Forces: Max 0.001182357 RMS 0.000283686 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 = 0.31414 NET REACTION COORDINATE UP TO THIS POINT = 9.42727 # 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 1.797116 1.131714 0.344833 2 1 0 2.360774 1.917596 -0.121152 3 1 0 1.450131 1.321674 1.343478 4 6 0 1.539114 0.000303 -0.275336 5 6 0 0.720649 -1.129353 0.296788 6 1 0 1.893112 -0.149214 -1.281411 7 1 0 1.195450 -2.077563 0.064599 8 1 0 0.662378 -1.045341 1.376223 9 6 0 -1.797071 1.131786 -0.344834 10 1 0 -2.360696 1.917691 0.121149 11 1 0 -1.450078 1.321731 -1.343480 12 6 0 -1.539114 0.000366 0.275336 13 6 0 -0.720694 -1.129324 -0.296786 14 1 0 -1.893118 -0.149136 1.281411 15 1 0 -1.195534 -2.077515 -0.064596 16 1 0 -0.662420 -1.045317 -1.376222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073527 0.000000 3 H 1.074139 1.824701 0.000000 4 C 1.315775 2.091628 2.091530 0.000000 5 C 2.504698 3.485481 2.763193 1.507758 0.000000 6 H 2.072356 2.415907 3.041346 1.076967 2.196828 7 H 3.277193 4.165786 3.640770 2.133352 1.085565 8 H 2.662887 3.729031 2.494873 2.142355 1.084267 9 C 3.659757 4.237358 3.664803 3.523523 3.444320 10 H 4.237358 4.727683 4.046200 4.363725 4.337051 11 H 3.664803 4.046200 3.953601 3.438368 3.662014 12 C 3.523523 4.363725 3.438368 3.127095 2.526510 13 C 3.444320 4.337051 3.662014 2.526510 1.558782 14 H 4.016912 4.932966 3.653006 3.771738 2.960082 15 H 4.407124 5.348965 4.531744 3.440936 2.168264 16 H 3.708209 4.415173 4.178790 2.674327 2.172304 6 7 8 9 10 6 H 0.000000 7 H 2.452959 0.000000 8 H 3.062804 1.752143 0.000000 9 C 4.016912 4.407124 3.708209 0.000000 10 H 4.932966 5.348965 4.415173 1.073527 0.000000 11 H 3.653005 4.531744 4.178790 1.074139 1.824701 12 C 3.771738 3.440936 2.674327 1.315775 2.091628 13 C 2.960082 2.168264 2.172304 2.504698 3.485481 14 H 4.572045 3.839104 2.709748 2.072356 2.415907 15 H 3.839104 2.394472 2.567719 3.277193 4.165786 16 H 2.709748 2.567719 3.054676 2.662887 3.729031 11 12 13 14 15 11 H 0.000000 12 C 2.091530 0.000000 13 C 2.763193 1.507758 0.000000 14 H 3.041346 1.076967 2.196828 0.000000 15 H 3.640770 2.133352 1.085565 2.452959 0.000000 16 H 2.494873 2.142355 1.084267 3.062804 1.752143 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): 5.0464885 2.6476482 1.9649586 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 221.6429398000 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) = -231.690488045 A.U. after 10 cycles Convg = 0.1987D-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 electric field. with respect to dipole field. 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. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.02D+01 2.39D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.46D-01 1.39D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.59D-03 1.96D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.74D-05 1.23D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.35D-07 6.82D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.20D-10 3.76D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.40D-12 2.18D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.04D-15 1.49D-08. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 55.19 Bohr**3. 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= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000944871 -0.000479968 0.000158236 2 1 0.000091820 -0.000047850 0.000011040 3 1 0.000165615 -0.000082178 -0.000063972 4 6 0.000186314 0.000300063 0.000090045 5 6 -0.000022119 0.000205108 0.000060502 6 1 -0.000058811 0.000059832 0.000069072 7 1 -0.000008589 0.000020489 0.000015883 8 1 -0.000005771 0.000024478 -0.000005132 9 6 -0.000944891 -0.000479930 -0.000158235 10 1 -0.000091822 -0.000047846 -0.000011040 11 1 -0.000165618 -0.000082172 0.000063972 12 6 -0.000186301 0.000300071 -0.000090046 13 6 0.000022127 0.000205108 -0.000060502 14 1 0.000058813 0.000059830 -0.000069072 15 1 0.000008590 0.000020489 -0.000015883 16 1 0.000005772 0.000024477 0.000005132 ------------------------------------------------------------------- Cartesian Forces: Max 0.000944891 RMS 0.000240624 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 = 0.31406 NET REACTION COORDINATE UP TO THIS POINT = 9.74133 # 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 1.823553 1.124408 0.351692 2 1 0 2.390193 1.907620 -0.115102 3 1 0 1.494412 1.308754 1.357528 4 6 0 1.541591 0.002747 -0.275668 5 6 0 0.720145 -1.124185 0.297439 6 1 0 1.878842 -0.141207 -1.288373 7 1 0 1.194222 -2.073367 0.067335 8 1 0 0.661449 -1.038282 1.376740 9 6 0 -1.823507 1.124481 -0.351694 10 1 0 -2.390117 1.907717 0.115099 11 1 0 -1.494359 1.308812 -1.357530 12 6 0 -1.541591 0.002809 0.275668 13 6 0 -0.720191 -1.124157 -0.297437 14 1 0 -1.878847 -0.141130 1.288373 15 1 0 -1.194305 -2.073319 -0.067332 16 1 0 -0.661490 -1.038257 -1.376738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073499 0.000000 3 H 1.074255 1.824747 0.000000 4 C 1.315753 2.091519 2.091700 0.000000 5 C 2.505319 3.485842 2.764502 1.507713 0.000000 6 H 2.072354 2.415728 3.041540 1.077048 2.196274 7 H 3.271495 4.160756 3.632280 2.132736 1.085653 8 H 2.660533 3.727263 2.490537 2.142158 1.084304 9 C 3.714270 4.292384 3.736842 3.547951 3.456594 10 H 4.292384 4.785850 4.122129 4.386335 4.347345 11 H 3.736841 4.122129 4.037858 3.477532 3.682721 12 C 3.547951 4.386335 3.477532 3.132089 2.527062 13 C 3.456594 4.347345 3.682721 2.527062 1.558347 14 H 4.023273 4.938808 3.672305 3.763817 2.950104 15 H 4.416843 5.357125 4.549488 3.440724 2.167726 16 H 3.720219 4.425234 4.199118 2.673876 2.172365 6 7 8 9 10 6 H 0.000000 7 H 2.457618 0.000000 8 H 3.064248 1.752082 0.000000 9 C 4.023273 4.416843 3.720219 0.000000 10 H 4.938808 5.357125 4.425234 1.073499 0.000000 11 H 3.672305 4.549488 4.199118 1.074255 1.824747 12 C 3.763817 3.440724 2.673876 1.315753 2.091519 13 C 2.950104 2.167726 2.172365 2.505319 3.485842 14 H 4.556297 3.829912 2.695513 2.072354 2.415728 15 H 3.829912 2.392321 2.569138 3.271495 4.160756 16 H 2.695513 2.569138 3.054801 2.660533 3.727263 11 12 13 14 15 11 H 0.000000 12 C 2.091700 0.000000 13 C 2.764502 1.507713 0.000000 14 H 3.041540 1.077048 2.196274 0.000000 15 H 3.632280 2.132736 1.085653 2.457618 0.000000 16 H 2.490537 2.142158 1.084304 3.064248 1.752082 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): 5.0835319 2.6049035 1.9491764 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 221.3419362645 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) = -231.690639952 A.U. after 10 cycles Convg = 0.2177D-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 electric field. with respect to dipole field. 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. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.00D+01 2.38D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.37D-01 1.35D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.46D-03 1.96D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.63D-05 1.20D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.32D-07 6.66D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.15D-10 3.66D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.44D-12 2.17D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.19D-15 1.47D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 55.27 Bohr**3. 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= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000747871 -0.000484468 0.000166319 2 1 0.000075055 -0.000033545 0.000013064 3 1 0.000152858 -0.000097332 -0.000097768 4 6 0.000145048 0.000354437 0.000080302 5 6 -0.000004332 0.000156726 0.000009332 6 1 -0.000066873 0.000077854 0.000100235 7 1 -0.000003183 0.000013282 0.000001745 8 1 0.000000531 0.000013024 -0.000003078 9 6 -0.000747890 -0.000484438 -0.000166319 10 1 -0.000075056 -0.000033542 -0.000013064 11 1 -0.000152862 -0.000097325 0.000097768 12 6 -0.000145034 0.000354443 -0.000080303 13 6 0.000004338 0.000156726 -0.000009332 14 1 0.000066876 0.000077852 -0.000100235 15 1 0.000003184 0.000013282 -0.000001745 16 1 -0.000000530 0.000013024 0.000003077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000747890 RMS 0.000211122 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 = 0.31402 NET REACTION COORDINATE UP TO THIS POINT = 10.05535 # 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 1.849103 1.116588 0.359823 2 1 0 2.417321 1.898612 -0.106989 3 1 0 1.539523 1.292396 1.373493 4 6 0 1.542806 0.006360 -0.276368 5 6 0 0.720146 -1.119593 0.296822 6 1 0 1.861540 -0.129168 -1.296296 7 1 0 1.193720 -2.069006 0.066167 8 1 0 0.662788 -1.033926 1.376264 9 6 0 -1.849058 1.116662 -0.359824 10 1 0 -2.417245 1.898709 0.106986 11 1 0 -1.539471 1.292456 -1.373495 12 6 0 -1.542805 0.006423 0.276368 13 6 0 -0.720191 -1.119564 -0.296820 14 1 0 -1.861545 -0.129091 1.296296 15 1 0 -1.193803 -2.068958 -0.066164 16 1 0 -0.662829 -1.033902 -1.376262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073474 0.000000 3 H 1.074372 1.824789 0.000000 4 C 1.315737 2.091431 2.091875 0.000000 5 C 2.505797 3.486119 2.765555 1.507676 0.000000 6 H 2.072388 2.415623 3.041762 1.077132 2.195848 7 H 3.265543 4.155619 3.623217 2.132214 1.085752 8 H 2.658046 3.725346 2.486051 2.141920 1.084354 9 C 3.767530 4.344808 3.810217 3.569940 3.468837 10 H 4.344808 4.839299 4.198532 4.405672 4.357684 11 H 3.810217 4.198531 4.126276 3.515417 3.703216 12 C 3.569940 4.405672 3.515417 3.134727 2.527702 13 C 3.468837 4.357684 3.703216 2.527702 1.557877 14 H 4.024625 4.938571 3.686984 3.752496 2.940268 15 H 4.425883 5.365025 4.565346 3.440953 2.167084 16 H 3.734756 4.438245 4.221750 2.675208 2.172366 6 7 8 9 10 6 H 0.000000 7 H 2.462775 0.000000 8 H 3.065644 1.752036 0.000000 9 C 4.024625 4.425883 3.734756 0.000000 10 H 4.938571 5.365025 4.438245 1.073474 0.000000 11 H 3.686984 4.565346 4.221750 1.074372 1.824789 12 C 3.752496 3.440953 2.675208 1.315737 2.091431 13 C 2.940267 2.167084 2.172366 2.505797 3.486119 14 H 4.536838 3.822451 2.682793 2.072388 2.415623 15 H 3.822451 2.391187 2.568816 3.265543 4.155619 16 H 2.682793 2.568816 3.055104 2.658046 3.725346 11 12 13 14 15 11 H 0.000000 12 C 2.091875 0.000000 13 C 2.765555 1.507676 0.000000 14 H 3.041762 1.077132 2.195848 0.000000 15 H 3.623217 2.132214 1.085752 2.462775 0.000000 16 H 2.486051 2.141920 1.084354 3.065644 1.752036 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1203571 2.5650635 1.9345366 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 221.0647145357 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) = -231.690770262 A.U. after 10 cycles Convg = 0.2472D-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 electric field. with respect to dipole field. 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. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.97D+01 2.36D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.26D-01 1.34D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.32D-03 1.96D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.50D-05 1.17D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.27D-07 6.47D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.10D-10 3.56D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.46D-12 2.13D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.12D-15 1.41D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 55.34 Bohr**3. 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= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000591179 -0.000488435 0.000168454 2 1 0.000061752 -0.000022375 0.000015878 3 1 0.000144671 -0.000110839 -0.000139165 4 6 0.000119739 0.000396999 0.000074239 5 6 0.000007689 0.000116565 -0.000025181 6 1 -0.000075092 0.000093111 0.000138912 7 1 -0.000000959 0.000010147 -0.000007363 8 1 0.000005212 0.000004810 -0.000005065 9 6 -0.000591198 -0.000488412 -0.000168454 10 1 -0.000061753 -0.000022372 -0.000015878 11 1 -0.000144676 -0.000110833 0.000139166 12 6 -0.000119723 0.000397004 -0.000074239 13 6 -0.000007684 0.000116565 0.000025181 14 1 0.000075096 0.000093108 -0.000138912 15 1 0.000000960 0.000010147 0.000007363 16 1 -0.000005212 0.000004810 0.000005065 ------------------------------------------------------------------- Cartesian Forces: Max 0.000591198 RMS 0.000193559 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 = 0.31405 NET REACTION COORDINATE UP TO THIS POINT = 10.36940 # 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 1.873585 1.108358 0.368921 2 1 0 2.442076 1.890580 -0.097178 3 1 0 1.584978 1.272966 1.390746 4 6 0 1.542815 0.011040 -0.277306 5 6 0 0.720580 -1.115584 0.295100 6 1 0 1.841558 -0.113451 -1.304747 7 1 0 1.193896 -2.064531 0.061506 8 1 0 0.666089 -1.032115 1.374924 9 6 0 -1.873541 1.108433 -0.368923 10 1 0 -2.442000 1.890678 0.097175 11 1 0 -1.584927 1.273028 -1.390748 12 6 0 -1.542814 0.011102 0.277306 13 6 0 -0.720625 -1.115556 -0.295099 14 1 0 -1.841562 -0.113375 1.304747 15 1 0 -1.193979 -2.064483 -0.061503 16 1 0 -0.666131 -1.032090 -1.374922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073453 0.000000 3 H 1.074484 1.824824 0.000000 4 C 1.315723 2.091360 2.092040 0.000000 5 C 2.506151 3.486324 2.766369 1.507648 0.000000 6 H 2.072440 2.415571 3.041984 1.077209 2.195535 7 H 3.259403 4.150426 3.613684 2.131791 1.085861 8 H 2.655506 3.723353 2.481533 2.141654 1.084414 9 C 3.819080 4.394331 3.883923 3.589450 3.480897 10 H 4.394331 4.887941 4.274511 4.421767 4.367917 11 H 3.883923 4.274511 4.217227 3.551779 3.723293 12 C 3.589450 4.421767 3.551779 3.135076 2.528377 13 C 3.480897 4.367917 3.723293 2.528377 1.557371 14 H 4.021284 4.932625 3.697366 3.737964 2.930594 15 H 4.434201 5.372587 4.579323 3.441570 2.166359 16 H 3.751356 4.453716 4.246139 2.678119 2.172306 6 7 8 9 10 6 H 0.000000 7 H 2.468364 0.000000 8 H 3.066970 1.752007 0.000000 9 C 4.021284 4.434201 3.751356 0.000000 10 H 4.932625 5.372587 4.453716 1.073453 0.000000 11 H 3.697366 4.579323 4.246139 1.074484 1.824824 12 C 3.737964 3.441570 2.678119 1.315723 2.091360 13 C 2.930594 2.166359 2.172306 2.506151 3.486324 14 H 4.513849 3.816630 2.671577 2.072440 2.415571 15 H 3.816630 2.391042 2.566897 3.259403 4.150426 16 H 2.671577 2.566897 3.055563 2.655506 3.723353 11 12 13 14 15 11 H 0.000000 12 C 2.092040 0.000000 13 C 2.766369 1.507648 0.000000 14 H 3.041984 1.077209 2.195535 0.000000 15 H 3.613684 2.131791 1.085861 2.468364 0.000000 16 H 2.481533 2.141654 1.084414 3.066970 1.752007 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1568129 2.5282704 1.9210705 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 220.8129613001 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) = -231.690885107 A.U. after 10 cycles Convg = 0.2638D-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 electric field. with respect to dipole field. 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. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.95D+01 2.35D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.14D-01 1.33D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.16D-03 1.95D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.37D-05 1.14D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.23D-07 6.43D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.02D-10 3.99D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.48D-12 2.23D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.05D-15 1.33D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 55.41 Bohr**3. 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= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000471694 -0.000488398 0.000166008 2 1 0.000051001 -0.000014927 0.000019612 3 1 0.000138580 -0.000120741 -0.000181774 4 6 0.000106733 0.000424904 0.000070891 5 6 0.000015541 0.000084665 -0.000046155 6 1 -0.000081589 0.000103973 0.000179157 7 1 -0.000001630 0.000011049 -0.000012221 8 1 0.000008730 -0.000000539 -0.000010689 9 6 -0.000471714 -0.000488380 -0.000166007 10 1 -0.000051002 -0.000014925 -0.000019612 11 1 -0.000138585 -0.000120735 0.000181774 12 6 -0.000106716 0.000424908 -0.000070891 13 6 -0.000015538 0.000084666 0.000046155 14 1 0.000081593 0.000103969 -0.000179157 15 1 0.000001630 0.000011049 0.000012221 16 1 -0.000008730 -0.000000538 0.000010689 ------------------------------------------------------------------- Cartesian Forces: Max 0.000488398 RMS 0.000184295 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 = 0.31413 NET REACTION COORDINATE UP TO THIS POINT = 10.68353 # 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 1.897022 1.099804 0.378633 2 1 0 2.464712 1.883380 -0.086128 3 1 0 1.630428 1.251008 1.408580 4 6 0 1.541807 0.016602 -0.278321 5 6 0 0.721342 -1.112078 0.292524 6 1 0 1.819455 -0.094685 -1.313235 7 1 0 1.194619 -2.059960 0.054050 8 1 0 0.670899 -1.032429 1.372898 9 6 0 -1.896978 1.099880 -0.378634 10 1 0 -2.464636 1.883479 0.086125 11 1 0 -1.630378 1.251072 -1.408582 12 6 0 -1.541807 0.016665 0.278321 13 6 0 -0.721387 -1.112049 -0.292522 14 1 0 -1.819458 -0.094610 1.313235 15 1 0 -1.194701 -2.059912 -0.054047 16 1 0 -0.670941 -1.032404 -1.372896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073436 0.000000 3 H 1.074582 1.824849 0.000000 4 C 1.315710 2.091303 2.092187 0.000000 5 C 2.506404 3.486471 2.766983 1.507629 0.000000 6 H 2.072495 2.415552 3.042186 1.077274 2.195314 7 H 3.253127 4.145204 3.603774 2.131460 1.085975 8 H 2.652990 3.721351 2.477106 2.141371 1.084479 9 C 3.868836 4.441146 3.957217 3.606771 3.492679 10 H 4.441146 4.932357 4.349536 4.435047 4.377947 11 H 3.957217 4.349536 4.309206 3.586665 3.742836 12 C 3.606771 4.435047 3.586665 3.133452 2.529052 13 C 3.492679 4.377947 3.742836 2.529052 1.556838 14 H 4.014017 4.921867 3.704254 3.720689 2.921089 15 H 4.441821 5.379766 4.591604 3.442483 2.165577 16 H 3.769429 4.471005 4.271636 2.682305 2.172193 6 7 8 9 10 6 H 0.000000 7 H 2.474307 0.000000 8 H 3.068200 1.751987 0.000000 9 C 4.014017 4.441821 3.769429 0.000000 10 H 4.921867 5.379766 4.471005 1.073436 0.000000 11 H 3.704254 4.591604 4.271636 1.074582 1.824849 12 C 3.720689 3.442483 2.682305 1.315710 2.091303 13 C 2.921089 2.165577 2.172193 2.506404 3.486471 14 H 4.487765 3.812192 2.661756 2.072495 2.415552 15 H 3.812192 2.391764 2.563661 3.253127 4.145204 16 H 2.661756 2.563661 3.056128 2.652990 3.721351 11 12 13 14 15 11 H 0.000000 12 C 2.092187 0.000000 13 C 2.766983 1.507629 0.000000 14 H 3.042186 1.077274 2.195314 0.000000 15 H 3.603774 2.131460 1.085975 2.474307 0.000000 16 H 2.477106 2.141371 1.084479 3.068200 1.751987 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1931290 2.4942764 1.9086396 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 220.5851552192 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) = -231.690988854 A.U. after 10 cycles Convg = 0.2622D-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 electric field. with respect to dipole field. 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. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.93D+01 2.33D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.02D-01 1.32D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.99D-03 1.94D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.23D-05 1.11D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.18D-07 6.42D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.93D-10 3.95D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.48D-12 2.19D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.88D-15 1.29D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 55.47 Bohr**3. 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= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000383102 -0.000483831 0.000159917 2 1 0.000042377 -0.000010714 0.000023611 3 1 0.000132455 -0.000126141 -0.000219850 4 6 0.000101760 0.000439347 0.000069841 5 6 0.000020483 0.000060638 -0.000057368 6 1 -0.000084987 0.000109922 0.000215437 7 1 -0.000003971 0.000014449 -0.000014085 8 1 0.000011264 -0.000003682 -0.000017951 9 6 -0.000383121 -0.000483816 -0.000159916 10 1 -0.000042378 -0.000010712 -0.000023611 11 1 -0.000132460 -0.000126135 0.000219850 12 6 -0.000101742 0.000439351 -0.000069841 13 6 -0.000020481 0.000060638 0.000057368 14 1 0.000084991 0.000109918 -0.000215437 15 1 0.000003971 0.000014449 0.000014085 16 1 -0.000011264 -0.000003681 0.000017951 ------------------------------------------------------------------- Cartesian Forces: Max 0.000483831 RMS 0.000179460 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 = 0.31422 NET REACTION COORDINATE UP TO THIS POINT = 10.99775 # 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 1.919577 1.090981 0.388646 2 1 0 2.485666 1.876790 -0.074256 3 1 0 1.675709 1.227056 1.426391 4 6 0 1.540019 0.022854 -0.279268 5 6 0 0.722325 -1.108948 0.289347 6 1 0 1.795802 -0.073531 -1.321338 7 1 0 1.195728 -2.055283 0.044545 8 1 0 0.676760 -1.034362 1.370364 9 6 0 -1.919533 1.091057 -0.388648 10 1 0 -2.485590 1.876890 0.074254 11 1 0 -1.675659 1.227122 -1.426393 12 6 0 -1.540018 0.022916 0.279268 13 6 0 -0.722370 -1.108920 -0.289345 14 1 0 -1.795805 -0.073457 1.321338 15 1 0 -1.195810 -2.055235 -0.044542 16 1 0 -0.676801 -1.034337 -1.370362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073421 0.000000 3 H 1.074664 1.824863 0.000000 4 C 1.315700 2.091258 2.092316 0.000000 5 C 2.506583 3.486576 2.767440 1.507621 0.000000 6 H 2.072548 2.415550 3.042362 1.077324 2.195165 7 H 3.246743 4.139958 3.593554 2.131207 1.086088 8 H 2.650555 3.719392 2.472863 2.141076 1.084544 9 C 3.917007 4.485754 4.029717 3.622364 3.504157 10 H 4.485754 4.973473 4.423456 4.446117 4.387735 11 H 4.029717 4.423456 4.401141 3.620324 3.761823 12 C 3.622364 4.446117 3.620324 3.130270 2.529707 13 C 3.504157 4.387735 3.761823 2.529707 1.556287 14 H 4.003735 4.907356 3.708609 3.701208 2.911740 15 H 4.448816 5.386555 4.602467 3.443590 2.164760 16 H 3.788438 4.489515 4.297677 2.687458 2.172039 6 7 8 9 10 6 H 0.000000 7 H 2.480538 0.000000 8 H 3.069317 1.751971 0.000000 9 C 4.003735 4.448816 3.788438 0.000000 10 H 4.907356 5.386555 4.489515 1.073421 0.000000 11 H 3.708609 4.602467 4.297677 1.074664 1.824863 12 C 3.701208 3.443590 2.687458 1.315700 2.091258 13 C 2.911740 2.164760 2.172039 2.506583 3.486576 14 H 4.459079 3.808819 2.653171 2.072548 2.415550 15 H 3.808819 2.393197 2.559425 3.246743 4.139958 16 H 2.653171 2.559425 3.056747 2.650555 3.719392 11 12 13 14 15 11 H 0.000000 12 C 2.092316 0.000000 13 C 2.767440 1.507621 0.000000 14 H 3.042362 1.077324 2.195165 0.000000 15 H 3.593554 2.131207 1.086088 2.480538 0.000000 16 H 2.472863 2.141076 1.084544 3.069317 1.751971 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2297794 2.4626123 1.8970145 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 220.3777711517 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) = -231.691084307 A.U. after 10 cycles Convg = 0.2511D-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 electric field. with respect to dipole field. 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. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.90D+01 2.31D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.90D-01 1.31D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.81D-03 1.93D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.08D-05 1.08D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.12D-07 6.37D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.80D-10 3.81D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.46D-12 2.23D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.63D-15 1.36D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 55.53 Bohr**3. 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= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000317434 -0.000476211 0.000150853 2 1 0.000035656 -0.000008695 0.000027144 3 1 0.000125213 -0.000127391 -0.000250882 4 6 0.000101606 0.000444039 0.000070863 5 6 0.000023362 0.000043393 -0.000062229 6 1 -0.000084970 0.000111573 0.000245202 7 1 -0.000006743 0.000018595 -0.000014160 8 1 0.000012899 -0.000005314 -0.000024900 9 6 -0.000317453 -0.000476198 -0.000150852 10 1 -0.000035656 -0.000008694 -0.000027144 11 1 -0.000125218 -0.000127385 0.000250882 12 6 -0.000101588 0.000444043 -0.000070864 13 6 -0.000023360 0.000043394 0.000062229 14 1 0.000084974 0.000111569 -0.000245202 15 1 0.000006744 0.000018595 0.000014160 16 1 -0.000012899 -0.000005314 0.000024900 ------------------------------------------------------------------- Cartesian Forces: Max 0.000476211 RMS 0.000176452 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 Met Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31428 NET REACTION COORDINATE UP TO THIS POINT = 11.31203 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.941455 1.081913 0.398731 2 1 0 2.505387 1.870593 -0.061883 3 1 0 1.720778 1.201536 1.443738 4 6 0 1.537668 0.029633 -0.280032 5 6 0 0.723443 -1.106070 0.285780 6 1 0 1.771075 -0.050546 -1.328742 7 1 0 1.197086 -2.050478 0.033621 8 1 0 0.683294 -1.037462 1.367469 9 6 0 -1.941412 1.081990 -0.398733 10 1 0 -2.505312 1.870694 0.061881 11 1 0 -1.720730 1.201604 -1.443740 12 6 0 -1.537667 0.029695 0.280032 13 6 0 -0.723487 -1.106042 -0.285778 14 1 0 -1.771077 -0.050473 1.328742 15 1 0 -1.197168 -2.050430 -0.033618 16 1 0 -0.683336 -1.037437 -1.367468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073407 0.000000 3 H 1.074732 1.824869 0.000000 4 C 1.315696 2.091221 2.092432 0.000000 5 C 2.506708 3.486649 2.767778 1.507623 0.000000 6 H 2.072597 2.415558 3.042513 1.077358 2.195073 7 H 3.240257 4.134680 3.583055 2.131018 1.086199 8 H 2.648240 3.717507 2.468867 2.140773 1.084606 9 C 3.963912 4.528729 4.101295 3.636693 3.515340 10 H 4.528729 5.012228 4.496347 4.455569 4.397285 11 H 4.101295 4.496347 4.492383 3.653065 3.780288 12 C 3.636693 4.455569 3.653065 3.125917 2.530338 13 C 3.515340 4.397285 3.780288 2.530338 1.555726 14 H 3.991254 4.890039 3.711307 3.679995 2.902531 15 H 4.455273 5.392971 4.612188 3.444809 2.163926 16 H 3.807969 4.508785 4.323846 2.693327 2.171857 6 7 8 9 10 6 H 0.000000 7 H 2.487012 0.000000 8 H 3.070314 1.751951 0.000000 9 C 3.991254 4.455273 3.807969 0.000000 10 H 4.890039 5.392971 4.508785 1.073407 0.000000 11 H 3.711307 4.612188 4.323846 1.074732 1.824869 12 C 3.679995 3.444809 2.693327 1.315696 2.091221 13 C 2.902531 2.163926 2.171857 2.506708 3.486649 14 H 4.428212 3.806225 2.645673 2.072597 2.415558 15 H 3.806225 2.395198 2.554464 3.240257 4.134680 16 H 2.645673 2.554464 3.057377 2.648240 3.717507 11 12 13 14 15 11 H 0.000000 12 C 2.092432 0.000000 13 C 2.767778 1.507623 0.000000 14 H 3.042513 1.077358 2.195073 0.000000 15 H 3.583055 2.131018 1.086199 2.487012 0.000000 16 H 2.468867 2.140773 1.084606 3.070314 1.751951 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.2672991 2.4327805 1.8859593 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 220.1868291319 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) = -231.691173120 A.U. after 10 cycles Convg = 0.2407D-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 electric field. with respect to dipole field. 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. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.87D+01 2.28D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.77D-01 1.30D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.63D-03 1.92D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.94D-05 1.05D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.06D-07 6.46D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.66D-10 3.87D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.43D-12 2.26D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.40D-15 1.43D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 55.59 Bohr**3. 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= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000267046 -0.000467049 0.000139361 2 1 0.000030523 -0.000007923 0.000029836 3 1 0.000116603 -0.000125408 -0.000275091 4 6 0.000104376 0.000442615 0.000073606 5 6 0.000024764 0.000031359 -0.000063176 6 1 -0.000081980 0.000109967 0.000268523 7 1 -0.000009240 0.000022410 -0.000013270 8 1 0.000013758 -0.000005980 -0.000030555 9 6 -0.000267065 -0.000467039 -0.000139360 10 1 -0.000030524 -0.000007922 -0.000029836 11 1 -0.000116608 -0.000125403 0.000275092 12 6 -0.000104358 0.000442620 -0.000073607 13 6 -0.000024763 0.000031360 0.000063176 14 1 0.000081984 0.000109963 -0.000268523 15 1 0.000009241 0.000022409 0.000013270 16 1 -0.000013758 -0.000005979 0.000030555 ------------------------------------------------------------------- Cartesian Forces: Max 0.000467049 RMS 0.000173973 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 20 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 = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 11.62634 # 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 1.962844 1.072610 0.408734 2 1 0 2.524255 1.864608 -0.049228 3 1 0 1.765646 1.174754 1.460327 4 6 0 1.534925 0.036822 -0.280535 5 6 0 0.724632 -1.103342 0.281977 6 1 0 1.745629 -0.026140 -1.335233 7 1 0 1.198589 -2.045522 0.021748 8 1 0 0.690228 -1.041381 1.364324 9 6 0 -1.962801 1.072688 -0.408736 10 1 0 -2.524180 1.864710 0.049225 11 1 0 -1.765599 1.174823 -1.460328 12 6 0 -1.534924 0.036884 0.280534 13 6 0 -0.724676 -1.103313 -0.281976 14 1 0 -1.745630 -0.026068 1.335233 15 1 0 -1.198671 -2.045474 -0.021745 16 1 0 -0.690270 -1.041355 -1.364322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073393 0.000000 3 H 1.074787 1.824867 0.000000 4 C 1.315699 2.091191 2.092539 0.000000 5 C 2.506791 3.486698 2.768021 1.507636 0.000000 6 H 2.072645 2.415574 3.042647 1.077381 2.195032 7 H 3.233665 4.129352 3.572288 2.130881 1.086305 8 H 2.646065 3.715717 2.465156 2.140465 1.084664 9 C 4.009856 4.570564 4.171945 3.650143 3.526257 10 H 4.570564 5.049395 4.568354 4.463883 4.406618 11 H 4.171945 4.568354 4.582567 3.685162 3.798278 12 C 3.650143 4.463883 3.685162 3.120701 2.530950 13 C 3.526257 4.406618 3.798278 2.530950 1.555165 14 H 3.977219 4.870658 3.713042 3.657418 2.893451 15 H 4.461271 5.399044 4.620994 3.446081 2.163089 16 H 3.827739 4.528495 4.349862 2.699732 2.171656 6 7 8 9 10 6 H 0.000000 7 H 2.493703 0.000000 8 H 3.071187 1.751925 0.000000 9 C 3.977219 4.461271 3.827739 0.000000 10 H 4.870658 5.399044 4.528495 1.073393 0.000000 11 H 3.713042 4.620994 4.349862 1.074787 1.824867 12 C 3.657418 3.446081 2.699732 1.315699 2.091191 13 C 2.893451 2.163089 2.171656 2.506791 3.486698 14 H 4.395484 3.804190 2.639149 2.072645 2.415574 15 H 3.804190 2.397655 2.548986 3.233665 4.129352 16 H 2.639149 2.548986 3.057986 2.646065 3.715717 11 12 13 14 15 11 H 0.000000 12 C 2.092539 0.000000 13 C 2.768021 1.507636 0.000000 14 H 3.042647 1.077381 2.195032 0.000000 15 H 3.572288 2.130881 1.086305 2.493703 0.000000 16 H 2.465156 2.140465 1.084664 3.071187 1.751925 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.3061702 2.4043636 1.8752778 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 220.0088466248 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) = -231.691256141 A.U. after 10 cycles Convg = 0.2371D-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 electric field. with respect to dipole field. 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. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.84D+01 2.26D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.64D-01 1.28D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.44D-03 1.91D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.79D-05 1.02D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.00D-07 7.04D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.49D-10 3.88D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.38D-12 2.26D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.06D-15 1.45D-08. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 55.64 Bohr**3. 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= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000225695 -0.000456996 0.000125817 2 1 0.000026566 -0.000007773 0.000031635 3 1 0.000106712 -0.000121056 -0.000293842 4 6 0.000109108 0.000437408 0.000077575 5 6 0.000025103 0.000022939 -0.000061667 6 1 -0.000076669 0.000106011 0.000286601 7 1 -0.000011235 0.000025493 -0.000011858 8 1 0.000013996 -0.000006035 -0.000034750 9 6 -0.000225714 -0.000456987 -0.000125816 10 1 -0.000026567 -0.000007772 -0.000031635 11 1 -0.000106717 -0.000121052 0.000293842 12 6 -0.000109091 0.000437413 -0.000077575 13 6 -0.000025102 0.000022940 0.000061667 14 1 0.000076673 0.000106008 -0.000286602 15 1 0.000011237 0.000025492 0.000011858 16 1 -0.000013997 -0.000006034 0.000034750 ------------------------------------------------------------------- Cartesian Forces: Max 0.000456996 RMS 0.000171463 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 = 11.94067 # 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 1.983887 1.063074 0.418553 2 1 0 2.542554 1.858702 -0.036432 3 1 0 1.810331 1.146921 1.475963 4 6 0 1.531920 0.044335 -0.280722 5 6 0 0.725851 -1.100684 0.278047 6 1 0 1.719724 -0.000607 -1.340669 7 1 0 1.200166 -2.040395 0.009257 8 1 0 0.697371 -1.045863 1.361004 9 6 0 -1.983844 1.063153 -0.418555 10 1 0 -2.542480 1.858805 0.036429 11 1 0 -1.810285 1.146991 -1.475964 12 6 0 -1.531918 0.044397 0.280722 13 6 0 -0.725895 -1.100656 -0.278045 14 1 0 -1.719724 -0.000536 1.340669 15 1 0 -1.200248 -2.040347 -0.009254 16 1 0 -0.697413 -1.045837 -1.361003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073380 0.000000 3 H 1.074834 1.824862 0.000000 4 C 1.315709 2.091169 2.092642 0.000000 5 C 2.506840 3.486729 2.768181 1.507661 0.000000 6 H 2.072694 2.415598 3.042769 1.077393 2.195039 7 H 3.226959 4.123961 3.561251 2.130786 1.086406 8 H 2.644041 3.714032 2.461747 2.140157 1.084718 9 C 4.055076 4.611638 4.241695 3.663003 3.536933 10 H 4.611638 5.085556 4.639611 4.471422 4.415760 11 H 4.241695 4.639611 4.671480 3.716825 3.815834 12 C 3.663003 4.471422 3.716825 3.114856 2.531549 13 C 3.536933 4.415760 3.815834 2.531549 1.554608 14 H 3.962108 4.849761 3.714330 3.633746 2.884498 15 H 4.466874 5.404803 4.629053 3.447367 2.162259 16 H 3.847557 4.548431 4.375539 2.706549 2.171445 6 7 8 9 10 6 H 0.000000 7 H 2.500595 0.000000 8 H 3.071938 1.751889 0.000000 9 C 3.962108 4.466874 3.847557 0.000000 10 H 4.849761 5.404803 4.548431 1.073380 0.000000 11 H 3.714330 4.629053 4.375539 1.074834 1.824862 12 C 3.633746 3.447367 2.706549 1.315709 2.091169 13 C 2.884498 2.162259 2.171445 2.506840 3.486729 14 H 4.361120 3.802557 2.633528 2.072694 2.415598 15 H 3.802557 2.400486 2.543141 3.226959 4.123961 16 H 2.633528 2.543141 3.058553 2.644041 3.714032 11 12 13 14 15 11 H 0.000000 12 C 2.092642 0.000000 13 C 2.768181 1.507661 0.000000 14 H 3.042769 1.077393 2.195039 0.000000 15 H 3.561251 2.130786 1.086406 2.500595 0.000000 16 H 2.461747 2.140157 1.084718 3.071938 1.751889 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3467874 2.3770483 1.8648226 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 219.8411073602 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) = -231.691333631 A.U. after 10 cycles Convg = 0.2417D-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 electric field. with respect to dipole field. 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. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.82D+01 2.24D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.51D-01 1.27D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.25D-03 1.89D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.64D-05 9.97D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.94D-07 7.46D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.29D-10 3.85D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.32D-12 2.24D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 7.76D-15 1.49D-08. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 55.70 Bohr**3. 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= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000188689 -0.000445914 0.000110379 2 1 0.000023369 -0.000007890 0.000032620 3 1 0.000095653 -0.000114913 -0.000308542 4 6 0.000115382 0.000429479 0.000082241 5 6 0.000024648 0.000016814 -0.000058439 6 1 -0.000069576 0.000100295 0.000300709 7 1 -0.000012743 0.000027802 -0.000010112 8 1 0.000013749 -0.000005680 -0.000037670 9 6 -0.000188707 -0.000445906 -0.000110379 10 1 -0.000023369 -0.000007889 -0.000032619 11 1 -0.000095658 -0.000114909 0.000308541 12 6 -0.000115365 0.000429484 -0.000082241 13 6 -0.000024647 0.000016815 0.000058439 14 1 0.000069580 0.000100291 -0.000300709 15 1 0.000012744 0.000027801 0.000010112 16 1 -0.000013749 -0.000005680 0.000037670 ------------------------------------------------------------------- Cartesian Forces: Max 0.000445914 RMS 0.000168658 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 Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 12.25500 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.004691 1.053306 0.428122 2 1 0 2.560496 1.852777 -0.023590 3 1 0 1.854841 1.118187 1.490519 4 6 0 1.528749 0.052113 -0.280560 5 6 0 0.727071 -1.098042 0.274065 6 1 0 1.693555 0.025842 -1.344953 7 1 0 1.201768 -2.035082 -0.003616 8 1 0 0.704591 -1.050728 1.357566 9 6 0 -2.004648 1.053386 -0.428124 10 1 0 -2.560421 1.852880 0.023587 11 1 0 -1.854796 1.118259 -1.490520 12 6 0 -1.528747 0.052174 0.280560 13 6 0 -0.727115 -1.098013 -0.274063 14 1 0 -1.693554 0.025912 1.344953 15 1 0 -1.201850 -2.035034 0.003619 16 1 0 -0.704633 -1.050702 -1.357564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073368 0.000000 3 H 1.074873 1.824855 0.000000 4 C 1.315727 2.091155 2.092742 0.000000 5 C 2.506859 3.486744 2.768266 1.507697 0.000000 6 H 2.072747 2.415632 3.042882 1.077397 2.195091 7 H 3.220127 4.118494 3.549936 2.130726 1.086503 8 H 2.642174 3.712455 2.458647 2.139848 1.084767 9 C 4.099751 4.652227 4.310574 3.675489 3.547393 10 H 4.652227 5.121134 4.710223 4.478458 4.424736 11 H 4.310574 4.710223 4.758992 3.748206 3.832987 12 C 3.675489 4.478458 3.748206 3.108558 2.532144 13 C 3.547393 4.424736 3.832987 2.532144 1.554059 14 H 3.946281 4.827762 3.715557 3.609185 2.875674 15 H 4.472130 5.410274 4.636489 3.448639 2.161442 16 H 3.867294 4.568452 4.400746 2.713694 2.171228 6 7 8 9 10 6 H 0.000000 7 H 2.507677 0.000000 8 H 3.072566 1.751842 0.000000 9 C 3.946281 4.472130 3.867294 0.000000 10 H 4.827762 5.410274 4.568452 1.073368 0.000000 11 H 3.715557 4.636489 4.400746 1.074873 1.824855 12 C 3.609185 3.448639 2.713694 1.315727 2.091155 13 C 2.875674 2.161442 2.171228 2.506859 3.486744 14 H 4.325286 3.801214 2.628767 2.072747 2.415632 15 H 3.801214 2.403629 2.537035 3.220127 4.118494 16 H 2.628767 2.537035 3.059060 2.642174 3.712455 11 12 13 14 15 11 H 0.000000 12 C 2.092742 0.000000 13 C 2.768266 1.507697 0.000000 14 H 3.042882 1.077397 2.195091 0.000000 15 H 3.549936 2.130726 1.086503 2.507677 0.000000 16 H 2.458647 2.139848 1.084767 3.072566 1.751842 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3894705 2.3506058 1.8544858 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 219.6815412038 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) = -231.691405386 A.U. after 10 cycles Convg = 0.2494D-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 electric field. with respect to dipole field. 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. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.79D+01 2.21D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.38D-01 1.26D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.05D-03 1.87D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.49D-05 9.72D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.88D-07 7.63D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.07D-10 4.01D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.25D-12 2.20D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 7.43D-15 1.52D-08. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 55.75 Bohr**3. 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= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000152606 -0.000433229 0.000093005 2 1 0.000020585 -0.000008077 0.000032866 3 1 0.000083461 -0.000107280 -0.000320207 4 6 0.000123071 0.000419063 0.000087120 5 6 0.000023549 0.000012016 -0.000053777 6 1 -0.000061045 0.000093128 0.000311747 7 1 -0.000013843 0.000029394 -0.000008088 8 1 0.000013104 -0.000005022 -0.000039547 9 6 -0.000152623 -0.000433223 -0.000093005 10 1 -0.000020585 -0.000008077 -0.000032866 11 1 -0.000083466 -0.000107276 0.000320207 12 6 -0.000123054 0.000419068 -0.000087120 13 6 -0.000023549 0.000012017 0.000053777 14 1 0.000061049 0.000093125 -0.000311747 15 1 0.000013845 0.000029394 0.000008088 16 1 -0.000013104 -0.000005021 0.000039547 ------------------------------------------------------------------- Cartesian Forces: Max 0.000433229 RMS 0.000165405 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 20 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 = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 12.56932 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.025336 1.043305 0.437393 2 1 0 2.578246 1.846756 -0.010769 3 1 0 1.899177 1.088670 1.503906 4 6 0 1.525491 0.060107 -0.280021 5 6 0 0.728271 -1.095369 0.270087 6 1 0 1.667287 0.053038 -1.348018 7 1 0 1.203360 -2.029572 -0.016690 8 1 0 0.711788 -1.055833 1.354053 9 6 0 -2.025294 1.043385 -0.437395 10 1 0 -2.578171 1.846860 0.010767 11 1 0 -1.899133 1.088744 -1.503907 12 6 0 -1.525489 0.060168 0.280021 13 6 0 -0.728315 -1.095340 -0.270086 14 1 0 -1.667285 0.053107 1.348018 15 1 0 -1.203441 -2.029523 0.016693 16 1 0 -0.711830 -1.055807 -1.354051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073356 0.000000 3 H 1.074906 1.824848 0.000000 4 C 1.315753 2.091149 2.092840 0.000000 5 C 2.506849 3.486744 2.768276 1.507748 0.000000 6 H 2.072805 2.415679 3.042989 1.077392 2.195189 7 H 3.213162 4.112938 3.538334 2.130697 1.086594 8 H 2.640465 3.710988 2.455859 2.139540 1.084811 9 C 4.144015 4.692547 4.378604 3.687775 3.557657 10 H 4.692547 5.156462 4.780268 4.485208 4.433567 11 H 4.378604 4.780268 4.845007 3.779424 3.849761 12 C 3.687775 4.485208 3.779424 3.101956 2.532746 13 C 3.557657 4.433567 3.849761 2.532746 1.553522 14 H 3.930036 4.804999 3.717034 3.583906 2.866988 15 H 4.477082 5.415483 4.643401 3.449879 2.160640 16 H 3.886853 4.588450 4.425388 2.721105 2.171010 6 7 8 9 10 6 H 0.000000 7 H 2.514941 0.000000 8 H 3.073071 1.751783 0.000000 9 C 3.930036 4.477082 3.886853 0.000000 10 H 4.804999 5.415483 4.588450 1.073356 0.000000 11 H 3.717034 4.643401 4.425388 1.074906 1.824848 12 C 3.583906 3.449879 2.721105 1.315753 2.091149 13 C 2.866988 2.160640 2.171010 2.506849 3.486744 14 H 4.288122 3.800076 2.624838 2.072805 2.415679 15 H 3.800076 2.407033 2.530752 3.213162 4.112938 16 H 2.624838 2.530752 3.059496 2.640465 3.710988 11 12 13 14 15 11 H 0.000000 12 C 2.092840 0.000000 13 C 2.768276 1.507748 0.000000 14 H 3.042989 1.077392 2.195189 0.000000 15 H 3.538334 2.130697 1.086594 2.514941 0.000000 16 H 2.455859 2.139540 1.084811 3.073071 1.751783 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4344941 2.3248601 1.8441842 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 219.5284747643 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) = -231.691470816 A.U. after 10 cycles Convg = 0.2504D-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 electric field. with respect to dipole field. 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. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.76D+01 2.18D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.25D-01 1.24D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.86D-03 1.86D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.33D-05 9.48D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.81D-07 7.61D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.83D-10 4.05D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.17D-12 2.15D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 7.09D-15 1.54D-08. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 55.80 Bohr**3. 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= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000114935 -0.000418203 0.000073529 2 1 0.000017953 -0.000008208 0.000032396 3 1 0.000070100 -0.000098276 -0.000329372 4 6 0.000132185 0.000405966 0.000091792 5 6 0.000021877 0.000007876 -0.000047734 6 1 -0.000051259 0.000084646 0.000320154 7 1 -0.000014599 0.000030304 -0.000005791 8 1 0.000012109 -0.000004112 -0.000040529 9 6 -0.000114952 -0.000418198 -0.000073528 10 1 -0.000017953 -0.000008208 -0.000032395 11 1 -0.000070104 -0.000098273 0.000329372 12 6 -0.000132168 0.000405971 -0.000091792 13 6 -0.000021877 0.000007877 0.000047734 14 1 0.000051262 0.000084644 -0.000320154 15 1 0.000014601 0.000030304 0.000005791 16 1 -0.000012109 -0.000004111 0.000040529 ------------------------------------------------------------------- Cartesian Forces: Max 0.000418203 RMS 0.000161606 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 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 = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 12.88365 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.045896 1.033071 0.446328 2 1 0 2.595954 1.840568 0.001971 3 1 0 1.943329 1.058478 1.516057 4 6 0 1.522222 0.068274 -0.279088 5 6 0 0.729435 -1.092623 0.266166 6 1 0 1.641077 0.080829 -1.349819 7 1 0 1.204912 -2.023856 -0.029805 8 1 0 0.718873 -1.061051 1.350507 9 6 0 -2.045855 1.033152 -0.446330 10 1 0 -2.595880 1.840672 -0.001974 11 1 0 -1.943286 1.058554 -1.516058 12 6 0 -1.522220 0.068336 0.279088 13 6 0 -0.729479 -1.092594 -0.266165 14 1 0 -1.641074 0.080897 1.349819 15 1 0 -1.204993 -2.023807 0.029808 16 1 0 -0.718915 -1.061024 -1.350505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073344 0.000000 3 H 1.074935 1.824839 0.000000 4 C 1.315787 2.091152 2.092935 0.000000 5 C 2.506811 3.486732 2.768212 1.507812 0.000000 6 H 2.072869 2.415741 3.043090 1.077380 2.195333 7 H 3.206050 4.107283 3.526433 2.130689 1.086679 8 H 2.638915 3.709632 2.453385 2.139235 1.084851 9 C 4.187990 4.732788 4.445805 3.700018 3.567745 10 H 4.732788 5.191835 4.849810 4.491876 4.442279 11 H 4.445805 4.849810 4.929452 3.810577 3.866177 12 C 3.700018 4.491876 3.810577 3.095188 2.533366 13 C 3.567745 4.442279 3.866177 2.533366 1.553000 14 H 3.913653 4.781793 3.719038 3.558081 2.858455 15 H 4.481771 5.420458 4.649876 3.451076 2.159857 16 H 3.906152 4.608338 4.449383 2.728726 2.170793 6 7 8 9 10 6 H 0.000000 7 H 2.522375 0.000000 8 H 3.073452 1.751710 0.000000 9 C 3.913653 4.481771 3.906152 0.000000 10 H 4.781792 5.420458 4.608338 1.073344 0.000000 11 H 3.719038 4.649876 4.449383 1.074935 1.824839 12 C 3.558081 3.451076 2.728726 1.315787 2.091152 13 C 2.858455 2.159857 2.170793 2.506811 3.486732 14 H 4.249772 3.799076 2.621716 2.072869 2.415741 15 H 3.799076 2.410642 2.524362 3.206050 4.107283 16 H 2.621716 2.524362 3.059853 2.638915 3.709632 11 12 13 14 15 11 H 0.000000 12 C 2.092935 0.000000 13 C 2.768212 1.507812 0.000000 14 H 3.043090 1.077380 2.195333 0.000000 15 H 3.526433 2.130689 1.086679 2.522375 0.000000 16 H 2.453385 2.139235 1.084851 3.073452 1.751710 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): 5.4821203 2.2996582 1.8338454 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 219.3803779968 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) = -231.691529008 A.U. after 10 cycles Convg = 0.2469D-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 electric field. with respect to dipole field. 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. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.73D+01 2.15D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.12D-01 1.22D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.67D-03 1.84D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.19D-05 9.26D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.75D-07 7.51D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.58D-10 4.02D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.08D-12 2.16D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.76D-15 1.54D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 55.85 Bohr**3. 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= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000073786 -0.000400075 0.000051747 2 1 0.000015281 -0.000008177 0.000031164 3 1 0.000055509 -0.000087933 -0.000336112 4 6 0.000142741 0.000389832 0.000095896 5 6 0.000019660 0.000003925 -0.000040277 6 1 -0.000040314 0.000074907 0.000325925 7 1 -0.000015030 0.000030500 -0.000003225 8 1 0.000010782 -0.000002985 -0.000040650 9 6 -0.000073802 -0.000400072 -0.000051747 10 1 -0.000015281 -0.000008176 -0.000031163 11 1 -0.000055513 -0.000087930 0.000336112 12 6 -0.000142726 0.000389838 -0.000095897 13 6 -0.000019660 0.000003925 0.000040277 14 1 0.000040317 0.000074905 -0.000325925 15 1 0.000015031 0.000030500 0.000003225 16 1 -0.000010782 -0.000002985 0.000040650 ------------------------------------------------------------------- Cartesian Forces: Max 0.000400075 RMS 0.000157217 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 20 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 = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 13.19798 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.066445 1.022602 0.454891 2 1 0 2.613779 1.834136 0.014569 3 1 0 1.987282 1.027722 1.526918 4 6 0 1.519024 0.076571 -0.277745 5 6 0 0.730546 -1.089761 0.262355 6 1 0 1.615100 0.109055 -1.350321 7 1 0 1.206397 -2.017929 -0.042792 8 1 0 0.725751 -1.066246 1.346976 9 6 0 -2.066404 1.022685 -0.454893 10 1 0 -2.613705 1.834241 -0.014572 11 1 0 -1.987240 1.027799 -1.526920 12 6 0 -1.519021 0.076633 0.277745 13 6 0 -0.730590 -1.089732 -0.262353 14 1 0 -1.615096 0.109121 1.350321 15 1 0 -1.206478 -2.017880 0.042795 16 1 0 -0.725794 -1.066218 -1.346974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073334 0.000000 3 H 1.074958 1.824830 0.000000 4 C 1.315827 2.091165 2.093027 0.000000 5 C 2.506746 3.486709 2.768075 1.507891 0.000000 6 H 2.072938 2.415821 3.043185 1.077360 2.195522 7 H 3.198781 4.101514 3.514222 2.130697 1.086758 8 H 2.637529 3.708392 2.451232 2.138932 1.084887 9 C 4.231802 4.773150 4.512202 3.712385 3.577681 10 H 4.773150 5.227565 4.918917 4.498679 4.450898 11 H 4.512202 4.918917 5.012260 3.841765 3.882258 12 C 3.712385 4.498679 3.841765 3.088411 2.534021 13 C 3.577681 4.450898 3.882258 2.534021 1.552493 14 H 3.897433 4.758497 3.721846 3.531907 2.850092 15 H 4.486244 5.425236 4.656009 3.452222 2.159091 16 H 3.925111 4.628024 4.472653 2.736499 2.170581 6 7 8 9 10 6 H 0.000000 7 H 2.529966 0.000000 8 H 3.073708 1.751621 0.000000 9 C 3.897433 4.486244 3.925111 0.000000 10 H 4.758496 5.425236 4.628024 1.073334 0.000000 11 H 3.721846 4.656009 4.472653 1.074958 1.824830 12 C 3.531907 3.452222 2.736499 1.315827 2.091165 13 C 2.850092 2.159091 2.170581 2.506746 3.486709 14 H 4.210420 3.798148 2.619364 2.072938 2.415821 15 H 3.798148 2.414393 2.517937 3.198781 4.101514 16 H 2.619363 2.517937 3.060123 2.637529 3.708392 11 12 13 14 15 11 H 0.000000 12 C 2.093027 0.000000 13 C 2.768075 1.507891 0.000000 14 H 3.043185 1.077360 2.195522 0.000000 15 H 3.514222 2.130697 1.086758 2.529966 0.000000 16 H 2.451232 2.138932 1.084887 3.073708 1.751621 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): 5.5326306 2.2748450 1.8233960 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 219.2356357606 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) = -231.691578784 A.U. after 10 cycles Convg = 0.2506D-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 electric field. with respect to dipole field. 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. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.71D+01 2.12D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.99D-01 1.20D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.48D-03 1.82D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.04D-05 9.05D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.69D-07 7.38D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.32D-10 3.96D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.99D-12 2.16D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.43D-15 1.54D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 55.90 Bohr**3. 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= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000027670 -0.000378140 0.000027499 2 1 0.000012418 -0.000007867 0.000029069 3 1 0.000039651 -0.000076274 -0.000340067 4 6 0.000154644 0.000370313 0.000099127 5 6 0.000016923 -0.000000196 -0.000031419 6 1 -0.000028298 0.000063980 0.000328640 7 1 -0.000015100 0.000029873 -0.000000437 8 1 0.000009135 -0.000001693 -0.000039835 9 6 -0.000027685 -0.000378139 -0.000027498 10 1 -0.000012418 -0.000007867 -0.000029069 11 1 -0.000039654 -0.000076272 0.000340068 12 6 -0.000154629 0.000370319 -0.000099127 13 6 -0.000016924 -0.000000196 0.000031419 14 1 0.000028301 0.000063979 -0.000328640 15 1 0.000015102 0.000029873 0.000000437 16 1 -0.000009135 -0.000001693 0.000039835 ------------------------------------------------------------------- Cartesian Forces: Max 0.000378140 RMS 0.000152267 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 = 0.31432 NET REACTION COORDINATE UP TO THIS POINT = 13.51230 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001433 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 0.31438 3 -0.00464 0.62864 4 -0.00964 0.94290 5 -0.01550 1.25714 6 -0.02165 1.57136 7 -0.02766 1.88555 8 -0.03323 2.19970 9 -0.03821 2.51374 10 -0.04254 2.82767 11 -0.04628 3.14159 12 -0.04954 3.45563 13 -0.05239 3.76981 14 -0.05490 4.08407 15 -0.05711 4.39837 16 -0.05907 4.71268 17 -0.06078 5.02699 18 -0.06230 5.34131 19 -0.06363 5.65563 20 -0.06480 5.96995 21 -0.06583 6.28427 22 -0.06674 6.59859 23 -0.06753 6.91293 24 -0.06823 7.22727 25 -0.06883 7.54162 26 -0.06936 7.85597 27 -0.06980 8.17030 28 -0.07018 8.48462 29 -0.07050 8.79890 30 -0.07077 9.11313 31 -0.07098 9.42727 32 -0.07117 9.74133 33 -0.07132 10.05535 34 -0.07145 10.36940 35 -0.07156 10.68353 36 -0.07167 10.99775 37 -0.07176 11.31203 38 -0.07185 11.62634 39 -0.07193 11.94067 40 -0.07201 12.25500 41 -0.07208 12.56932 42 -0.07215 12.88365 43 -0.07221 13.19798 44 -0.07226 13.51230 -------------------------------------------------------------------------- Total number of points: 43 Total number of gradient calculations: 44 Total number of Hessian calculations: 44 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.066445 1.022602 0.454891 2 1 0 2.613779 1.834136 0.014569 3 1 0 1.987282 1.027722 1.526918 4 6 0 1.519024 0.076571 -0.277745 5 6 0 0.730546 -1.089761 0.262355 6 1 0 1.615100 0.109055 -1.350321 7 1 0 1.206397 -2.017929 -0.042792 8 1 0 0.725751 -1.066246 1.346976 9 6 0 -2.066404 1.022685 -0.454893 10 1 0 -2.613705 1.834241 -0.014572 11 1 0 -1.987240 1.027799 -1.526920 12 6 0 -1.519021 0.076633 0.277745 13 6 0 -0.730590 -1.089732 -0.262353 14 1 0 -1.615096 0.109121 1.350321 15 1 0 -1.206478 -2.017880 0.042795 16 1 0 -0.725794 -1.066218 -1.346974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073334 0.000000 3 H 1.074958 1.824830 0.000000 4 C 1.315827 2.091165 2.093027 0.000000 5 C 2.506746 3.486709 2.768075 1.507891 0.000000 6 H 2.072938 2.415821 3.043185 1.077360 2.195522 7 H 3.198781 4.101514 3.514222 2.130697 1.086758 8 H 2.637529 3.708392 2.451232 2.138932 1.084887 9 C 4.231802 4.773150 4.512202 3.712385 3.577681 10 H 4.773150 5.227565 4.918917 4.498679 4.450898 11 H 4.512202 4.918917 5.012260 3.841765 3.882258 12 C 3.712385 4.498679 3.841765 3.088411 2.534021 13 C 3.577681 4.450898 3.882258 2.534021 1.552493 14 H 3.897433 4.758497 3.721846 3.531907 2.850092 15 H 4.486244 5.425236 4.656009 3.452222 2.159091 16 H 3.925111 4.628024 4.472653 2.736499 2.170581 6 7 8 9 10 6 H 0.000000 7 H 2.529966 0.000000 8 H 3.073708 1.751621 0.000000 9 C 3.897433 4.486244 3.925111 0.000000 10 H 4.758496 5.425236 4.628024 1.073334 0.000000 11 H 3.721846 4.656009 4.472653 1.074958 1.824830 12 C 3.531907 3.452222 2.736499 1.315827 2.091165 13 C 2.850092 2.159091 2.170581 2.506746 3.486709 14 H 4.210420 3.798148 2.619364 2.072938 2.415821 15 H 3.798148 2.414393 2.517937 3.198781 4.101514 16 H 2.619363 2.517937 3.060123 2.637529 3.708392 11 12 13 14 15 11 H 0.000000 12 C 2.093027 0.000000 13 C 2.768075 1.507891 0.000000 14 H 3.043185 1.077360 2.195522 0.000000 15 H 3.514222 2.130697 1.086758 2.529966 0.000000 16 H 2.451232 2.138932 1.084887 3.073708 1.751621 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): 5.5326306 2.2748450 1.8233960 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.16956 -11.16932 -11.16858 -11.16838 -11.15421 Alpha occ. eigenvalues -- -11.15420 -1.09879 -1.04755 -0.97663 -0.86529 Alpha occ. eigenvalues -- -0.75725 -0.75501 -0.64811 -0.63606 -0.60050 Alpha occ. eigenvalues -- -0.59509 -0.55594 -0.51982 -0.50201 -0.47245 Alpha occ. eigenvalues -- -0.46663 -0.36019 -0.35703 Alpha virt. eigenvalues -- 0.19226 0.19375 0.28429 0.28987 0.30611 Alpha virt. eigenvalues -- 0.32733 0.33149 0.35859 0.36339 0.37605 Alpha virt. eigenvalues -- 0.38446 0.38619 0.43687 0.50319 0.52774 Alpha virt. eigenvalues -- 0.59479 0.61904 0.84928 0.89771 0.93256 Alpha virt. eigenvalues -- 0.94328 0.95039 1.01877 1.02722 1.05435 Alpha virt. eigenvalues -- 1.08895 1.09175 1.11825 1.12264 1.14754 Alpha virt. eigenvalues -- 1.19776 1.22826 1.28142 1.30643 1.34600 Alpha virt. eigenvalues -- 1.34964 1.37097 1.40117 1.40354 1.44198 Alpha virt. eigenvalues -- 1.46271 1.48948 1.62490 1.62996 1.66646 Alpha virt. eigenvalues -- 1.71653 1.77846 1.97616 2.18223 2.27660 Alpha virt. eigenvalues -- 2.48299 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.185862 0.396277 0.399826 0.548311 -0.078620 -0.040426 2 H 0.396277 0.467699 -0.021811 -0.051179 0.002621 -0.002170 3 H 0.399826 -0.021811 0.471516 -0.054759 -0.002003 0.002328 4 C 0.548311 -0.051179 -0.054759 5.267897 0.268845 0.398272 5 C -0.078620 0.002621 -0.002003 0.268845 5.459646 -0.041344 6 H -0.040426 -0.002170 0.002328 0.398272 -0.041344 0.462423 7 H 0.000915 -0.000063 0.000067 -0.048455 0.387635 -0.000441 8 H 0.001887 0.000054 0.002350 -0.049950 0.391173 0.002264 9 C -0.000011 0.000009 0.000002 0.000818 0.000742 0.000025 10 H 0.000009 0.000000 0.000000 0.000007 -0.000071 0.000000 11 H 0.000002 0.000000 0.000000 0.000060 -0.000006 0.000032 12 C 0.000818 0.000007 0.000060 0.001074 -0.091709 0.000144 13 C 0.000742 -0.000071 -0.000006 -0.091709 0.246644 -0.000211 14 H 0.000025 0.000000 0.000032 0.000144 -0.000211 0.000013 15 H -0.000048 0.000001 0.000000 0.003914 -0.044728 -0.000032 16 H 0.000118 0.000000 0.000006 -0.001501 -0.041275 0.001932 7 8 9 10 11 12 1 C 0.000915 0.001887 -0.000011 0.000009 0.000002 0.000818 2 H -0.000063 0.000054 0.000009 0.000000 0.000000 0.000007 3 H 0.000067 0.002350 0.000002 0.000000 0.000000 0.000060 4 C -0.048455 -0.049950 0.000818 0.000007 0.000060 0.001074 5 C 0.387635 0.391173 0.000742 -0.000071 -0.000006 -0.091709 6 H -0.000441 0.002264 0.000025 0.000000 0.000032 0.000144 7 H 0.504489 -0.023300 -0.000048 0.000001 0.000000 0.003914 8 H -0.023300 0.500305 0.000118 0.000000 0.000006 -0.001501 9 C -0.000048 0.000118 5.185862 0.396277 0.399826 0.548311 10 H 0.000001 0.000000 0.396277 0.467699 -0.021811 -0.051179 11 H 0.000000 0.000006 0.399826 -0.021811 0.471516 -0.054759 12 C 0.003914 -0.001501 0.548311 -0.051179 -0.054759 5.267897 13 C -0.044728 -0.041275 -0.078620 0.002621 -0.002003 0.268845 14 H -0.000032 0.001932 -0.040426 -0.002170 0.002328 0.398272 15 H -0.001539 -0.000989 0.000915 -0.000063 0.000067 -0.048455 16 H -0.000989 0.002894 0.001887 0.000054 0.002350 -0.049950 13 14 15 16 1 C 0.000742 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 -0.091709 0.000144 0.003914 -0.001501 5 C 0.246644 -0.000211 -0.044728 -0.041275 6 H -0.000211 0.000013 -0.000032 0.001932 7 H -0.044728 -0.000032 -0.001539 -0.000989 8 H -0.041275 0.001932 -0.000989 0.002894 9 C -0.078620 -0.040426 0.000915 0.001887 10 H 0.002621 -0.002170 -0.000063 0.000054 11 H -0.002003 0.002328 0.000067 0.002350 12 C 0.268845 0.398272 -0.048455 -0.049950 13 C 5.459646 -0.041344 0.387635 0.391173 14 H -0.041344 0.462423 -0.000441 0.002264 15 H 0.387635 -0.000441 0.504489 -0.023300 16 H 0.391173 0.002264 -0.023300 0.500305 Mulliken atomic charges: 1 1 C -0.415687 2 H 0.208624 3 H 0.202393 4 C -0.191791 5 C -0.457339 6 H 0.217192 7 H 0.222574 8 H 0.214034 9 C -0.415687 10 H 0.208624 11 H 0.202393 12 C -0.191791 13 C -0.457339 14 H 0.217192 15 H 0.222574 16 H 0.214034 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.004670 4 C 0.025401 5 C -0.020731 9 C -0.004670 12 C 0.025401 13 C -0.020731 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.129366 2 H 0.033175 3 H 0.035323 4 C 0.010916 5 C 0.098512 6 H 0.012441 7 H -0.041564 8 H -0.019438 9 C -0.129366 10 H 0.033175 11 H 0.035323 12 C 0.010916 13 C 0.098512 14 H 0.012441 15 H -0.041564 16 H -0.019438 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.060868 2 H 0.000000 3 H 0.000000 4 C 0.023357 5 C 0.037511 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C -0.060868 10 H 0.000000 11 H 0.000000 12 C 0.023357 13 C 0.037511 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 723.6966 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.3631 Z= 0.0000 Tot= 0.3631 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.9478 YY= -38.1941 ZZ= -36.3210 XY= 0.0001 XZ= -0.5889 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1268 YY= 0.6268 ZZ= 2.5000 XY= 0.0001 XZ= -0.5889 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0005 YYY= -0.6043 ZZZ= 0.0000 XYY= -0.0003 XXY= 7.6813 XXZ= 0.0000 XZZ= 0.0000 YZZ= 1.1672 YYZ= 0.0000 XYZ= 0.9350 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -680.1733 YYYY= -258.7960 ZZZZ= -99.8238 XXXY= 0.0057 XXXZ= -38.0218 YYYX= 0.0027 YYYZ= 0.0007 ZZZX= -28.6827 ZZZY= 0.0006 XXYY= -131.7656 XXZZ= -117.7549 YYZZ= -63.0255 XXYZ= 0.0003 YYXZ= -11.5316 ZZXY= 0.0011 N-N= 2.192356357606D+02 E-N=-9.767325634008D+02 KE= 2.312753295536D+02 Exact polarizability: 49.838 0.000 62.046 6.368 0.000 55.822 Approx polarizability: 36.611 0.000 52.555 4.472 0.000 52.013 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000027670 -0.000378140 0.000027499 2 1 0.000012418 -0.000007867 0.000029069 3 1 0.000039651 -0.000076274 -0.000340067 4 6 0.000154644 0.000370313 0.000099127 5 6 0.000016923 -0.000000196 -0.000031419 6 1 -0.000028298 0.000063980 0.000328640 7 1 -0.000015100 0.000029873 -0.000000437 8 1 0.000009135 -0.000001693 -0.000039835 9 6 -0.000027685 -0.000378139 -0.000027498 10 1 -0.000012418 -0.000007867 -0.000029069 11 1 -0.000039654 -0.000076272 0.000340068 12 6 -0.000154629 0.000370319 -0.000099127 13 6 -0.000016924 -0.000000196 0.000031419 14 1 0.000028301 0.000063979 -0.000328640 15 1 0.000015102 0.000029873 0.000000437 16 1 -0.000009135 -0.000001693 0.000039835 ------------------------------------------------------------------- Cartesian Forces: Max 0.000378140 RMS 0.000152267 This type of calculation cannot be archived. THERE'S NOTHING SO GREAT AS THE GREAT OUTDOORS. -- ZIGGY Job cpu time: 0 days 0 hours 21 minutes 2.3 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 1 12:26:23 2012.