Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/67028/Gau-1891.inp -scrdir=/home/scan-user-1/run/67028/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 1892. 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 27-Nov-2012 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3018259.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 0.9772 -1.20621 -0.25672 C 1.41295 -0.00004 0.27753 H 1.30099 -2.12573 0.19872 H 0.82335 -1.27818 -1.31745 C 0.97733 1.20618 -0.25679 H 1.80501 -0.00003 1.2794 H 1.30167 2.12561 0.19842 H 0.82325 1.27798 -1.31748 C -0.97718 -1.20614 0.25664 C -1.41309 0.00005 -0.27745 H -1.30136 -2.12567 -0.19851 H -0.82282 -1.27805 1.3173 C -0.97715 1.20623 0.2567 H -1.80602 0.00008 -1.27898 H -1.30177 2.12571 -0.1982 H -0.82254 1.27794 1.31732 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 0.977197 -1.206210 -0.256724 2 6 0 1.412947 -0.000042 0.277526 3 1 0 1.300995 -2.125731 0.198719 4 1 0 0.823346 -1.278176 -1.317449 5 6 0 0.977327 1.206175 -0.256786 6 1 0 1.805006 -0.000031 1.279404 7 1 0 1.301667 2.125607 0.198421 8 1 0 0.823253 1.277976 -1.317477 9 6 0 -0.977184 -1.206140 0.256643 10 6 0 -1.413094 0.000047 -0.277453 11 1 0 -1.301361 -2.125671 -0.198510 12 1 0 -0.822816 -1.278047 1.317299 13 6 0 -0.977151 1.206226 0.256703 14 1 0 -1.806021 0.000084 -1.278982 15 1 0 -1.301775 2.125711 -0.198196 16 1 0 -0.822537 1.277942 1.317324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389296 0.000000 3 H 1.076007 2.130093 0.000000 4 H 1.074237 2.127252 1.801461 0.000000 5 C 2.412385 1.389322 3.378438 2.705682 0.000000 6 H 2.121279 1.075857 2.437315 3.056297 2.121289 7 H 3.378379 2.130030 4.251338 3.756647 1.075996 8 H 2.705564 2.127229 3.756635 2.556152 1.074225 9 C 2.020681 2.677282 2.457458 2.392669 3.146902 10 C 2.677495 2.880020 3.480223 2.777969 2.677552 11 H 2.457767 3.480284 2.632498 2.546498 4.036956 12 H 2.392228 2.777239 2.545655 3.106726 3.448133 13 C 3.146893 2.677329 4.036737 3.448477 2.020806 14 H 3.201009 3.575538 4.044284 2.923867 3.201025 15 H 4.037182 3.480640 5.000671 4.165970 2.458309 16 H 3.447852 2.777016 4.164812 4.023021 2.392172 6 7 8 9 10 6 H 0.000000 7 H 2.437255 0.000000 8 H 3.056294 1.801474 0.000000 9 C 3.200206 4.036966 3.448226 0.000000 10 C 3.574909 3.480574 2.777769 1.389303 0.000000 11 H 4.043771 5.000668 4.165439 1.076007 2.130116 12 H 2.922363 4.165355 4.023039 1.074240 2.127249 13 C 3.200215 2.457982 2.392623 2.412366 1.389329 14 H 4.425477 4.044539 2.923623 2.121342 1.075849 15 H 4.044029 2.633480 2.546996 3.378383 2.130052 16 H 2.922094 2.546119 3.106574 2.705481 2.127225 11 12 13 14 15 11 H 0.000000 12 H 1.801430 0.000000 13 C 3.378442 2.705605 0.000000 14 H 2.437404 3.056303 2.121351 0.000000 15 H 4.251382 3.756554 1.075995 2.437345 0.000000 16 H 3.756542 2.555989 1.074229 3.056300 1.801439 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): 4.5909535 4.0317223 2.4708226 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 231.7382930870 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=4687208. SCF Done: E(RHF) = -231.619322105 A.U. after 10 cycles Convg = 0.5416D-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= 8.08D-01 2.28D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.67D-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. 26 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= 1.55D-14 2.30D-08. Inverted reduced A of dimension 317 with in-core refinement. Isotropic polarizability for W= 0.000000 61.63 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.17063 -11.17000 -11.16992 -11.16971 -11.15038 Alpha occ. eigenvalues -- -11.15037 -1.10047 -1.03227 -0.95516 -0.87206 Alpha occ. eigenvalues -- -0.76457 -0.74762 -0.65469 -0.63082 -0.60678 Alpha occ. eigenvalues -- -0.57219 -0.52884 -0.50796 -0.50750 -0.50297 Alpha occ. eigenvalues -- -0.47898 -0.33710 -0.28109 Alpha virt. eigenvalues -- 0.14407 0.20670 0.28005 0.28801 0.30976 Alpha virt. eigenvalues -- 0.32786 0.33093 0.34114 0.37755 0.38027 Alpha virt. eigenvalues -- 0.38457 0.38824 0.41863 0.53017 0.53985 Alpha virt. eigenvalues -- 0.57298 0.57354 0.87997 0.88834 0.89369 Alpha virt. eigenvalues -- 0.93599 0.97955 0.98268 1.06957 1.07125 Alpha virt. eigenvalues -- 1.07489 1.09172 1.12140 1.14696 1.20019 Alpha virt. eigenvalues -- 1.26117 1.28949 1.29582 1.31539 1.33173 Alpha virt. eigenvalues -- 1.34294 1.38374 1.40622 1.41949 1.43380 Alpha virt. eigenvalues -- 1.45948 1.48849 1.61271 1.62677 1.67688 Alpha virt. eigenvalues -- 1.77726 1.95830 2.00011 2.28240 2.30768 Alpha virt. eigenvalues -- 2.75366 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.372914 0.438389 0.387631 0.397065 -0.112841 -0.042385 2 C 0.438389 5.303650 -0.044497 -0.049732 0.438406 0.407684 3 H 0.387631 -0.044497 0.471832 -0.024086 0.003387 -0.002381 4 H 0.397065 -0.049732 -0.024086 0.474387 0.000548 0.002275 5 C -0.112841 0.438406 0.003387 0.000548 5.372832 -0.042385 6 H -0.042385 0.407684 -0.002381 0.002275 -0.042385 0.468762 7 H 0.003387 -0.044506 -0.000062 -0.000042 0.387641 -0.002381 8 H 0.000551 -0.049740 -0.000042 0.001855 0.397062 0.002275 9 C 0.093394 -0.055731 -0.010545 -0.020969 -0.018435 0.000218 10 C -0.055687 -0.052492 0.001082 -0.006373 -0.055675 0.000009 11 H -0.010524 0.001082 -0.000290 -0.000561 0.000187 -0.000016 12 H -0.021008 -0.006391 -0.000562 0.000957 0.000460 0.000396 13 C -0.018435 -0.055721 0.000187 0.000460 0.093421 0.000215 14 H 0.000217 0.000008 -0.000016 0.000394 0.000214 0.000004 15 H 0.000187 0.001080 0.000000 -0.000011 -0.010506 -0.000016 16 H 0.000461 -0.006393 -0.000011 -0.000005 -0.021014 0.000397 7 8 9 10 11 12 1 C 0.003387 0.000551 0.093394 -0.055687 -0.010524 -0.021008 2 C -0.044506 -0.049740 -0.055731 -0.052492 0.001082 -0.006391 3 H -0.000062 -0.000042 -0.010545 0.001082 -0.000290 -0.000562 4 H -0.000042 0.001855 -0.020969 -0.006373 -0.000561 0.000957 5 C 0.387641 0.397062 -0.018435 -0.055675 0.000187 0.000460 6 H -0.002381 0.002275 0.000218 0.000009 -0.000016 0.000396 7 H 0.471827 -0.024083 0.000187 0.001080 0.000000 -0.000011 8 H -0.024083 0.474399 0.000461 -0.006376 -0.000011 -0.000005 9 C 0.000187 0.000461 5.372909 0.438382 0.387635 0.397081 10 C 0.001080 -0.006376 0.438382 5.303577 -0.044491 -0.049741 11 H 0.000000 -0.000011 0.387635 -0.044491 0.471824 -0.024092 12 H -0.000011 -0.000005 0.397081 -0.049741 -0.024092 0.474429 13 C -0.010527 -0.020974 -0.112833 0.438398 0.003386 0.000551 14 H -0.000016 0.000395 -0.042367 0.407681 -0.002380 0.002274 15 H -0.000289 -0.000560 0.003387 -0.044500 -0.000062 -0.000042 16 H -0.000561 0.000958 0.000554 -0.049749 -0.000042 0.001855 13 14 15 16 1 C -0.018435 0.000217 0.000187 0.000461 2 C -0.055721 0.000008 0.001080 -0.006393 3 H 0.000187 -0.000016 0.000000 -0.000011 4 H 0.000460 0.000394 -0.000011 -0.000005 5 C 0.093421 0.000214 -0.010506 -0.021014 6 H 0.000215 0.000004 -0.000016 0.000397 7 H -0.010527 -0.000016 -0.000289 -0.000561 8 H -0.020974 0.000395 -0.000560 0.000958 9 C -0.112833 -0.042367 0.003387 0.000554 10 C 0.438398 0.407681 -0.044500 -0.049749 11 H 0.003386 -0.002380 -0.000062 -0.000042 12 H 0.000551 0.002274 -0.000042 0.001855 13 C 5.372827 -0.042367 0.387645 0.397077 14 H -0.042367 0.468705 -0.002381 0.002275 15 H 0.387645 -0.002381 0.471819 -0.024089 16 H 0.397077 0.002275 -0.024089 0.474444 Mulliken atomic charges: 1 1 C -0.433318 2 C -0.225095 3 H 0.218375 4 H 0.223838 5 C -0.433304 6 H 0.207329 7 H 0.218357 8 H 0.223835 9 C -0.433326 10 C -0.225125 11 H 0.218356 12 H 0.223848 13 C -0.433311 14 H 0.207359 15 H 0.218338 16 H 0.223844 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008895 2 C -0.017766 5 C 0.008888 9 C 0.008878 10 C -0.017765 13 C 0.008870 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.084272 2 C -0.212395 3 H 0.017942 4 H -0.009727 5 C 0.084266 6 H 0.027451 7 H 0.017936 8 H -0.009733 9 C 0.084230 10 C -0.212302 11 H 0.017946 12 H -0.009753 13 C 0.084227 14 H 0.027459 15 H 0.017939 16 H -0.009760 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.092488 2 C -0.184944 3 H 0.000000 4 H 0.000000 5 C 0.092470 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.092423 10 C -0.184843 11 H 0.000000 12 H 0.000000 13 C 0.092406 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 570.0162 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0003 Y= -0.0004 Z= 0.0000 Tot= 0.0005 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3640 YY= -35.6461 ZZ= -36.8788 XY= 0.0003 XZ= 2.0272 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4010 YY= 3.3169 ZZ= 2.0841 XY= 0.0003 XZ= 2.0272 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0098 YYY= -0.0028 ZZZ= -0.0002 XYY= -0.0007 XXY= 0.0046 XXZ= -0.0064 XZZ= 0.0029 YZZ= -0.0014 YYZ= 0.0010 XYZ= 0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.8074 YYYY= -308.2536 ZZZZ= -86.4818 XXXY= 0.0018 XXXZ= 13.2651 YYYX= 0.0004 YYYZ= -0.0003 ZZZX= 2.6530 ZZZY= -0.0001 XXYY= -111.4955 XXZZ= -73.4879 YYZZ= -68.8250 XXYZ= -0.0002 YYXZ= 4.0242 ZZXY= 0.0001 N-N= 2.317382930870D+02 E-N=-1.001816755313D+03 KE= 2.312257186839D+02 Exact polarizability: 64.194 0.000 70.943 5.810 0.000 49.754 Approx polarizability: 63.901 0.000 69.195 7.407 0.000 45.865 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 0.000021860 -0.000013176 -0.000022825 2 6 -0.000153525 0.000018945 0.000020278 3 1 -0.000017897 -0.000000943 -0.000005544 4 1 -0.000041998 -0.000000694 0.000000924 5 6 0.000046489 -0.000031469 -0.000033616 6 1 -0.000008470 -0.000000184 -0.000000511 7 1 -0.000052566 0.000018137 0.000003616 8 1 -0.000031112 0.000009325 -0.000009106 9 6 -0.000021897 -0.000009751 0.000034203 10 6 0.000154249 0.000018529 -0.000012222 11 1 0.000029396 -0.000001281 -0.000005180 12 1 0.000021335 -0.000000816 -0.000001612 13 6 -0.000048791 -0.000034294 0.000047001 14 1 0.000027423 -0.000000178 -0.000008228 15 1 0.000065733 0.000018626 -0.000015365 16 1 0.000009771 0.000009224 0.000008186 ------------------------------------------------------------------- Cartesian Forces: Max 0.000154249 RMS 0.000039619 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 0.3143 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 0.954427 -1.209696 -0.253501 2 6 0 1.412946 0.006892 0.277532 3 1 0 1.301066 -2.124618 0.196566 4 1 0 0.833895 -1.280580 -1.320240 5 6 0 1.000091 1.202685 -0.259994 6 1 0 1.805019 0.002840 1.279404 7 1 0 1.301604 2.126723 0.200595 8 1 0 0.812695 1.275583 -1.314662 9 6 0 -0.954421 -1.209626 0.253429 10 6 0 -1.413099 0.006982 -0.277445 11 1 0 -1.301418 -2.124556 -0.196343 12 1 0 -0.833382 -1.280445 1.320119 13 6 0 -0.999922 1.202740 0.259927 14 1 0 -1.806041 0.002950 -1.278968 15 1 0 -1.301739 2.126828 -0.200358 16 1 0 -0.811974 1.275555 1.314506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404394 0.000000 3 H 1.076940 2.135980 0.000000 4 H 1.075865 2.132079 1.797595 0.000000 5 C 2.412822 1.374519 3.371940 2.705245 0.000000 6 H 2.131560 1.075865 2.439792 3.057515 2.111228 7 H 3.385030 2.124146 4.251343 3.760506 1.075592 8 H 2.706061 2.122488 3.752823 2.556257 1.073665 9 C 1.975014 2.661752 2.434680 2.383179 3.146898 10 C 2.661965 2.880023 3.483546 2.791813 2.693232 11 H 2.434969 3.483590 2.631976 2.556364 4.046175 12 H 2.382760 2.791096 2.555556 3.122708 3.467610 13 C 3.146893 2.693008 4.045969 3.467952 2.066487 14 H 3.184695 3.575554 4.044485 2.935714 3.217461 15 H 4.028089 3.477358 5.000693 4.174386 2.481132 16 H 3.428599 2.763167 4.156429 4.023009 2.401654 6 7 8 9 10 6 H 0.000000 7 H 2.434776 0.000000 8 H 3.055120 1.805401 0.000000 9 C 3.183899 4.027861 3.428975 0.000000 10 C 3.574924 3.477275 2.763933 1.404403 0.000000 11 H 4.043958 5.000666 4.157049 1.076940 2.136002 12 H 2.934219 4.173763 4.023048 1.075868 2.132077 13 C 3.216642 2.480784 2.402127 2.412803 1.374526 14 H 4.425497 4.044376 2.911812 2.131628 1.075857 15 H 4.043880 2.634039 2.537148 3.385037 2.124168 16 H 2.910273 2.536237 3.090643 2.705975 2.122484 11 12 13 14 15 11 H 0.000000 12 H 1.797564 0.000000 13 C 3.371940 2.705171 0.000000 14 H 2.439878 3.057519 2.111284 0.000000 15 H 4.251386 3.760415 1.075590 2.434867 0.000000 16 H 3.752730 2.556096 1.073669 3.055127 1.805367 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): 4.5908680 4.0308809 2.4704897 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 231.7371211161 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=4687208. SCF Done: E(RHF) = -231.620550340 A.U. after 10 cycles Convg = 0.7784D-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= 7.85D-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. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.92D-12 3.57D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.70D-14 2.33D-08. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 61.37 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 -0.012659330 -0.002350410 0.001520289 2 6 -0.000091932 0.003574091 0.000371815 3 1 -0.000023204 0.000192264 -0.000170709 4 1 0.000358174 -0.000068257 0.000253960 5 6 0.012597997 -0.001260440 -0.002224702 6 1 0.000042431 0.000133011 -0.000015829 7 1 0.000007962 -0.000071186 0.000014490 8 1 -0.000524897 -0.000150187 0.000488934 9 6 0.012659725 -0.002346620 -0.001510226 10 6 0.000092603 0.003573378 -0.000363865 11 1 0.000035591 0.000191770 0.000159902 12 1 -0.000379553 -0.000068110 -0.000254366 13 6 -0.012599966 -0.001261589 0.002240573 14 1 -0.000023613 0.000132702 0.000007186 15 1 0.000004150 -0.000070413 -0.000026463 16 1 0.000503862 -0.000150004 -0.000490989 ------------------------------------------------------------------- Cartesian Forces: Max 0.012659725 RMS 0.003803081 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 = 0.31424 NET REACTION COORDINATE UP TO THIS POINT = 0.31424 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.931489 -1.213562 -0.250198 2 6 0 1.412701 0.013423 0.277992 3 1 0 1.301370 -2.123313 0.193858 4 1 0 0.841434 -1.282529 -1.321235 5 6 0 1.022847 1.199987 -0.263424 6 1 0 1.806367 0.005513 1.279176 7 1 0 1.303452 2.127740 0.201701 8 1 0 0.801032 1.272938 -1.310534 9 6 0 -0.931504 -1.213497 0.250147 10 6 0 -1.412824 0.013511 -0.277918 11 1 0 -1.301536 -2.123238 -0.193795 12 1 0 -0.841246 -1.282459 1.321175 13 6 0 -1.022700 1.200048 0.263382 14 1 0 -1.806950 0.005618 -1.278917 15 1 0 -1.303400 2.127832 -0.201635 16 1 0 -0.800631 1.272977 1.310429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419875 0.000000 3 H 1.077796 2.141288 0.000000 4 H 1.077027 2.136204 1.792754 0.000000 5 C 2.415314 1.361268 3.366156 2.704581 0.000000 6 H 2.142555 1.075827 2.442302 3.058151 2.102447 7 H 3.392177 2.118511 4.251061 3.763340 1.075084 8 H 2.706292 2.117530 3.748074 2.555809 1.072830 9 C 1.929013 2.646017 2.411776 2.370088 3.147721 10 C 2.646183 2.879692 3.486465 2.801769 2.709322 11 H 2.411865 3.486400 2.631615 2.563247 4.056036 12 H 2.369927 2.801396 2.562945 3.132690 3.485446 13 C 3.147719 2.709145 4.055967 3.485569 2.112294 14 H 3.169182 3.576336 4.045129 2.945344 3.235041 15 H 4.020199 3.475337 5.001347 4.181432 2.505222 16 H 3.408618 2.747952 4.147280 4.019035 2.409857 6 7 8 9 10 6 H 0.000000 7 H 2.432636 0.000000 8 H 3.053467 1.808305 0.000000 9 C 3.168727 4.020105 3.408779 0.000000 10 C 3.576003 3.475363 2.748384 1.419884 0.000000 11 H 4.044785 5.001319 4.147519 1.077792 2.141299 12 H 2.944570 4.181197 4.019083 1.077035 2.136197 13 C 3.234559 2.505075 2.410088 2.415304 1.361275 14 H 4.427177 4.046014 2.899771 2.142588 1.075824 15 H 4.045700 2.637870 2.527674 3.392181 2.118524 16 H 2.898945 2.527264 3.071607 2.706267 2.117517 11 12 13 14 15 11 H 0.000000 12 H 1.792739 0.000000 13 C 3.366153 2.704568 0.000000 14 H 2.442327 3.058138 2.102473 0.000000 15 H 4.251077 3.763325 1.075089 2.432671 0.000000 16 H 3.748049 2.555781 1.072819 3.053455 1.808284 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): 4.5884052 4.0293187 2.4689971 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 231.7301626973 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=4687208. SCF Done: E(RHF) = -231.623971803 A.U. after 10 cycles Convg = 0.6760D-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= 6.74D-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. 23 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= 2.13D-14 2.32D-08. Inverted reduced A of dimension 314 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 -0.022927725 -0.003812503 0.003339286 2 6 -0.000035766 0.005629449 0.000698356 3 1 -0.000088465 0.000250591 -0.000250391 4 1 0.000527153 -0.000133869 0.000215576 5 6 0.022671681 -0.001864379 -0.003961993 6 1 0.000156374 0.000213467 -0.000033686 7 1 0.000344524 -0.000024711 -0.000006985 8 1 -0.000830923 -0.000256702 0.000679729 9 6 0.022918946 -0.003815758 -0.003324784 10 6 0.000053468 0.005628536 -0.000705605 11 1 0.000089652 0.000248123 0.000246195 12 1 -0.000533565 -0.000135603 -0.000219892 13 6 -0.022684425 -0.001858082 0.003961883 14 1 -0.000146330 0.000213774 0.000029250 15 1 -0.000341308 -0.000027458 0.000005488 16 1 0.000826709 -0.000254875 -0.000672429 ------------------------------------------------------------------- Cartesian Forces: Max 0.022927725 RMS 0.006827155 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 = 0.31413 NET REACTION COORDINATE UP TO THIS POINT = 0.62837 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.908387 -1.217231 -0.246555 2 6 0 1.412601 0.019001 0.278681 3 1 0 1.300210 -2.121782 0.191504 4 1 0 0.846689 -1.284184 -1.320965 5 6 0 1.045760 1.198058 -0.267125 6 1 0 1.808784 0.007668 1.278785 7 1 0 1.309254 2.128568 0.201586 8 1 0 0.790757 1.270331 -1.305949 9 6 0 -0.908411 -1.217171 0.246510 10 6 0 -1.412709 0.019087 -0.278613 11 1 0 -1.300358 -2.121708 -0.191468 12 1 0 -0.846555 -1.284132 1.320912 13 6 0 -1.045622 1.198123 0.267089 14 1 0 -1.809273 0.007772 -1.278564 15 1 0 -1.309182 2.128655 -0.201543 16 1 0 -0.790402 1.270382 1.305857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.434704 0.000000 3 H 1.078719 2.145503 0.000000 4 H 1.078260 2.139489 1.787405 0.000000 5 C 2.419280 1.350057 3.361015 2.704021 0.000000 6 H 2.153545 1.075777 2.444460 3.058301 2.095011 7 H 3.399396 2.113503 4.250371 3.765501 1.074694 8 H 2.706311 2.112717 3.742772 2.555171 1.072103 9 C 1.882517 2.629878 2.387333 2.354113 3.148958 10 C 2.630019 2.879750 3.487731 2.808896 2.726569 11 H 2.387398 3.487668 2.628617 2.566519 4.065814 12 H 2.353986 2.808592 2.566285 3.137927 3.501998 13 C 3.148954 2.726412 4.065760 3.502085 2.158533 14 H 3.154577 3.578493 4.045367 2.953825 3.254382 15 H 4.014299 3.476976 5.002962 4.189076 2.532996 16 H 3.388818 2.733911 4.137538 4.013237 2.418883 6 7 8 9 10 6 H 0.000000 7 H 2.430659 0.000000 8 H 3.051483 1.810545 0.000000 9 C 3.154200 4.014228 3.388948 0.000000 10 C 3.578218 3.477008 2.734282 1.434714 0.000000 11 H 4.045078 5.002940 4.137724 1.078719 2.145512 12 H 2.953193 4.188905 4.013287 1.078262 2.139484 13 C 3.253973 2.532876 2.419081 2.419275 1.350062 14 H 4.430618 4.051399 2.890496 2.153576 1.075775 15 H 4.051132 2.649288 2.523129 3.399400 2.113512 16 H 2.889801 2.522787 3.053129 2.706300 2.112712 11 12 13 14 15 11 H 0.000000 12 H 1.787390 0.000000 13 C 3.361018 2.704026 0.000000 14 H 2.444475 3.058286 2.095027 0.000000 15 H 4.250384 3.765502 1.074696 2.430681 0.000000 16 H 3.742768 2.555176 1.072100 3.051477 1.810530 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): 4.5850233 4.0254389 2.4661838 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 231.7092431965 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=4687208. SCF Done: E(RHF) = -231.628963513 A.U. after 11 cycles Convg = 0.3466D-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 1.70D-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. 24 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= 2.60D-14 2.53D-08. Inverted reduced A of dimension 315 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 -0.029399633 -0.004489964 0.004753493 2 6 -0.000131409 0.006010056 0.001171560 3 1 -0.000289555 0.000272178 -0.000263576 4 1 0.000353774 -0.000149436 0.000299547 5 6 0.029220412 -0.001584239 -0.005343435 6 1 0.000309727 0.000202454 -0.000058267 7 1 0.000877832 0.000032386 -0.000125219 8 1 -0.000922153 -0.000291837 0.000776664 9 6 0.029389416 -0.004495328 -0.004746798 10 6 0.000148558 0.006008618 -0.001178918 11 1 0.000291163 0.000271884 0.000261331 12 1 -0.000358743 -0.000150801 -0.000299159 13 6 -0.029229290 -0.001579448 0.005349691 14 1 -0.000301716 0.000202180 0.000054996 15 1 -0.000876690 0.000031969 0.000123506 16 1 0.000918307 -0.000290673 -0.000775416 ------------------------------------------------------------------- Cartesian Forces: Max 0.029399633 RMS 0.008737855 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 = 0.31413 NET REACTION COORDINATE UP TO THIS POINT = 0.94250 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.885304 -1.220551 -0.242589 2 6 0 1.412427 0.023473 0.279624 3 1 0 1.296938 -2.120230 0.189596 4 1 0 0.848707 -1.285497 -1.319434 5 6 0 1.068862 1.196896 -0.271176 6 1 0 1.812202 0.009054 1.278205 7 1 0 1.319625 2.129379 0.199981 8 1 0 0.782283 1.268031 -1.301221 9 6 0 -0.885336 -1.220495 0.242548 10 6 0 -1.412523 0.023558 -0.279562 11 1 0 -1.297073 -2.120156 -0.189576 12 1 0 -0.848614 -1.285456 1.319389 13 6 0 -1.068730 1.196964 0.271145 14 1 0 -1.812627 0.009155 -1.278009 15 1 0 -1.319546 2.129465 -0.199950 16 1 0 -0.781958 1.268091 1.301134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448503 0.000000 3 H 1.079652 2.148698 0.000000 4 H 1.079422 2.142001 1.781814 0.000000 5 C 2.424574 1.341022 3.356733 2.703625 0.000000 6 H 2.164228 1.075729 2.446307 3.058090 2.089045 7 H 3.406836 2.109454 4.249682 3.767195 1.074428 8 H 2.706355 2.108336 3.737341 2.554457 1.071532 9 C 1.835899 2.613149 2.361069 2.334721 3.150648 10 C 2.613270 2.879762 3.486705 2.812138 2.744825 11 H 2.361116 3.486643 2.621576 2.564685 4.075186 12 H 2.334622 2.811887 2.564502 3.137560 3.516914 13 C 3.150643 2.744685 4.075145 3.516976 2.205315 14 H 3.140558 3.581536 4.044445 2.959821 3.275275 15 H 4.010709 3.482653 5.005760 4.197205 2.565005 16 H 3.369893 2.721742 4.127716 4.005902 2.429560 6 7 8 9 10 6 H 0.000000 7 H 2.429194 0.000000 8 H 3.049459 1.812253 0.000000 9 C 3.140237 4.010651 3.370006 0.000000 10 C 3.581299 3.482682 2.722071 1.448514 0.000000 11 H 4.044194 5.005738 4.127867 1.079652 2.148705 12 H 2.959289 4.197075 4.005960 1.079423 2.141998 13 C 3.274916 2.564898 2.429739 2.424574 1.341027 14 H 4.435496 4.060887 2.884244 2.164255 1.075727 15 H 4.060657 2.669300 2.524390 3.406842 2.109462 16 H 2.883638 2.524085 3.036297 2.706353 2.108334 11 12 13 14 15 11 H 0.000000 12 H 1.781801 0.000000 13 C 3.356738 2.703642 0.000000 14 H 2.446313 3.058074 2.089056 0.000000 15 H 4.249693 3.767208 1.074429 2.429209 0.000000 16 H 3.737348 2.554482 1.071529 3.049455 1.812241 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): 4.5807975 4.0193802 2.4622225 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 231.6773921916 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=4687208. SCF Done: E(RHF) = -231.634827982 A.U. after 11 cycles Convg = 0.3007D-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 1.80D-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. 24 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= 2.89D-14 2.54D-08. Inverted reduced A of dimension 315 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 -0.032057823 -0.004341068 0.005675989 2 6 -0.000300993 0.005138842 0.001596619 3 1 -0.000573462 0.000261928 -0.000220831 4 1 0.000001033 -0.000124785 0.000399155 5 6 0.032413021 -0.000854121 -0.006275101 6 1 0.000458744 0.000111746 -0.000086954 7 1 0.001560964 0.000067381 -0.000309998 8 1 -0.000773719 -0.000258045 0.000795737 9 6 0.032048242 -0.004346536 -0.005670204 10 6 0.000316926 0.005137236 -0.001603582 11 1 0.000574515 0.000261684 0.000219079 12 1 -0.000005125 -0.000125897 -0.000398749 13 6 -0.032420504 -0.000849751 0.006280628 14 1 -0.000452223 0.000111417 0.000084311 15 1 -0.001560346 0.000067171 0.000308792 16 1 0.000770752 -0.000257203 -0.000794890 ------------------------------------------------------------------- Cartesian Forces: Max 0.032420504 RMS 0.009581163 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 = 0.31411 NET REACTION COORDINATE UP TO THIS POINT = 1.25660 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.862571 -1.223384 -0.238366 2 6 0 1.412133 0.026819 0.280788 3 1 0 1.291319 -2.118789 0.188215 4 1 0 0.847421 -1.286404 -1.316873 5 6 0 1.092211 1.196392 -0.275561 6 1 0 1.816610 0.009420 1.277390 7 1 0 1.335477 2.130119 0.196692 8 1 0 0.776198 1.266311 -1.296590 9 6 0 -0.862609 -1.223332 0.238329 10 6 0 -1.412218 0.026903 -0.280730 11 1 0 -1.291447 -2.118716 -0.188208 12 1 0 -0.847358 -1.286372 1.316834 13 6 0 -1.092083 1.196462 0.275534 14 1 0 -1.816984 0.009519 -1.277214 15 1 0 -1.335394 2.130204 -0.196670 16 1 0 -0.775896 1.266377 1.296506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461009 0.000000 3 H 1.080531 2.150999 0.000000 4 H 1.080453 2.143823 1.776289 0.000000 5 C 2.430932 1.334082 3.353380 2.703429 0.000000 6 H 2.174285 1.075695 2.447756 3.057563 2.084541 7 H 3.414513 2.106376 4.249146 3.768515 1.074266 8 H 2.706636 2.104490 3.732144 2.553789 1.071099 9 C 1.789827 2.595983 2.333187 2.312321 3.152850 10 C 2.596088 2.879629 3.483248 2.811464 2.764036 11 H 2.333222 3.483191 2.610053 2.557612 4.084041 12 H 2.312244 2.811256 2.557467 3.131882 3.530123 13 C 3.152843 2.763909 4.084008 3.530165 2.252742 14 H 3.127182 3.585369 4.042119 2.963114 3.297786 15 H 4.009905 3.493007 5.010160 4.206274 2.602210 16 H 3.352508 2.712132 4.118378 3.997699 2.442564 6 7 8 9 10 6 H 0.000000 7 H 2.428325 0.000000 8 H 3.047558 1.813518 0.000000 9 C 3.126906 4.009856 3.352609 0.000000 10 C 3.585160 3.493033 2.712428 1.461020 0.000000 11 H 4.041900 5.010137 4.118504 1.080531 2.151005 12 H 2.962661 4.206174 3.997764 1.080454 2.143821 13 C 3.297466 2.602111 2.442730 2.430936 1.334086 14 H 4.441735 4.075212 2.881753 2.174309 1.075694 15 H 4.075010 2.699682 2.532776 3.414521 2.106382 16 H 2.881214 2.532497 3.022109 2.706641 2.104489 11 12 13 14 15 11 H 0.000000 12 H 1.776277 0.000000 13 C 3.353388 2.703454 0.000000 14 H 2.447755 3.057547 2.084549 0.000000 15 H 4.249155 3.768536 1.074267 2.428335 0.000000 16 H 3.732160 2.553830 1.071096 3.047555 1.813508 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): 4.5761974 4.0104428 2.4570494 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 231.6326679622 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=4687208. SCF Done: E(RHF) = -231.640978067 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 7.95D-06. 23 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= 2.90D-14 2.32D-08. Inverted reduced A of dimension 314 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 -0.031461253 -0.003591001 0.006005564 2 6 -0.000500607 0.003721277 0.001856616 3 1 -0.000843275 0.000224117 -0.000152299 4 1 -0.000372886 -0.000075711 0.000465905 5 6 0.033085796 -0.000156570 -0.006703862 6 1 0.000577742 -0.000025755 -0.000119589 7 1 0.002271560 0.000071824 -0.000510230 8 1 -0.000471110 -0.000166251 0.000741168 9 6 0.031452546 -0.003596227 -0.006000402 10 6 0.000514966 0.003719688 -0.001863066 11 1 0.000843943 0.000223915 0.000150890 12 1 0.000369478 -0.000076640 -0.000465548 13 6 -0.033092072 -0.000152710 0.006708543 14 1 -0.000572374 -0.000026081 0.000117413 15 1 -0.002271170 0.000071738 0.000509406 16 1 0.000468715 -0.000165613 -0.000740509 ------------------------------------------------------------------- Cartesian Forces: Max 0.033092072 RMS 0.009582171 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= -0.0033238988 Current lowest Hessian eigenvalue = 0.0004323009 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 = 0.31409 NET REACTION COORDINATE UP TO THIS POINT = 1.57069 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.840667 -1.225612 -0.234036 2 6 0 1.411709 0.029125 0.282113 3 1 0 1.283542 -2.117545 0.187334 4 1 0 0.843194 -1.286830 -1.313614 5 6 0 1.115956 1.196349 -0.280233 6 1 0 1.821984 0.008572 1.276270 7 1 0 1.357560 2.130621 0.191633 8 1 0 0.772959 1.265443 -1.292251 9 6 0 -0.840711 -1.225564 0.234002 10 6 0 -1.411784 0.029208 -0.282060 11 1 0 -1.283665 -2.117473 -0.187337 12 1 0 -0.843158 -1.286806 1.313580 13 6 0 -1.115833 1.196422 0.280209 14 1 0 -1.822317 0.008668 -1.276109 15 1 0 -1.357474 2.130706 -0.191617 16 1 0 -0.772676 1.265513 1.292170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472027 0.000000 3 H 1.081312 2.152581 0.000000 4 H 1.081315 2.145062 1.771112 0.000000 5 C 2.437994 1.328952 3.350910 2.703415 0.000000 6 H 2.183396 1.075684 2.448689 3.056730 2.081343 7 H 3.422379 2.104140 4.248814 3.769524 1.074195 8 H 2.707353 2.101216 3.727529 2.553328 1.070795 9 C 1.745306 2.578751 2.304401 2.287882 3.155732 10 C 2.578840 2.879307 3.477595 2.807309 2.784186 11 H 2.304426 3.477543 2.594404 2.545976 4.092460 12 H 2.287821 2.807138 2.545862 3.121847 3.541811 13 C 3.155723 2.784072 4.092433 3.541836 2.301082 14 H 3.114618 3.589902 4.038416 2.963894 3.322018 15 H 4.012293 3.508481 5.016594 4.216797 2.645512 16 H 3.337347 2.705626 4.110205 3.989436 2.458489 6 7 8 9 10 6 H 0.000000 7 H 2.428007 0.000000 8 H 3.045895 1.814443 0.000000 9 C 3.114380 4.012253 3.337438 0.000000 10 C 3.589718 3.508503 2.705895 1.472038 0.000000 11 H 4.038226 5.016572 4.110311 1.081312 2.152586 12 H 2.963509 4.216721 3.989507 1.081316 2.145062 13 C 3.321731 2.645420 2.458644 2.438000 1.328956 14 H 4.449221 4.094944 2.883609 2.183417 1.075682 15 H 4.094765 2.741951 2.549279 3.422389 2.104145 16 H 2.883126 2.549021 3.011349 2.707363 2.101216 11 12 13 14 15 11 H 0.000000 12 H 1.771102 0.000000 13 C 3.350921 2.703448 0.000000 14 H 2.448682 3.056712 2.081347 0.000000 15 H 4.248822 3.769552 1.074195 2.428013 0.000000 16 H 3.727552 2.553381 1.070792 3.045893 1.814434 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): 4.5718755 3.9974569 2.4504784 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 231.5704588305 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=4687208. SCF Done: E(RHF) = -231.646984313 A.U. after 11 cycles Convg = 0.1850D-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= 8.87D-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 7.31D-06. 22 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= 2.66D-14 2.36D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 56.66 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 -0.028333845 -0.002523528 0.005710746 2 6 -0.000635140 0.002296066 0.001912741 3 1 -0.001008265 0.000174316 -0.000090189 4 1 -0.000645036 -0.000013941 0.000472226 5 6 0.032108372 0.000250536 -0.006667573 6 1 0.000654680 -0.000173852 -0.000154074 7 1 0.002895369 0.000032892 -0.000683632 8 1 -0.000106933 -0.000040696 0.000639944 9 6 0.028326152 -0.002528229 -0.005706102 10 6 0.000647763 0.002294642 -0.001918593 11 1 0.001008644 0.000174149 0.000089053 12 1 0.000642243 -0.000014717 -0.000471940 13 6 -0.032113644 0.000253803 0.006671406 14 1 -0.000650257 -0.000174134 0.000152257 15 1 -0.002895077 0.000032897 0.000683089 16 1 0.000104975 -0.000040201 -0.000639360 ------------------------------------------------------------------- Cartesian Forces: Max 0.032113644 RMS 0.008986128 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 = 0.31406 NET REACTION COORDINATE UP TO THIS POINT = 1.88476 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.820242 -1.227143 -0.229835 2 6 0 1.411214 0.030531 0.283527 3 1 0 1.274239 -2.116508 0.186788 4 1 0 0.836784 -1.286670 -1.310071 5 6 0 1.140356 1.196541 -0.285133 6 1 0 1.828305 0.006383 1.274773 7 1 0 1.386466 2.130599 0.184818 8 1 0 0.772929 1.265665 -1.288338 9 6 0 -0.820292 -1.227098 0.229804 10 6 0 -1.411281 0.030612 -0.283478 11 1 0 -1.274359 -2.116436 -0.186800 12 1 0 -0.836771 -1.286652 1.310040 13 6 0 -1.140236 1.196617 0.285112 14 1 0 -1.828599 0.006476 -1.274627 15 1 0 -1.386378 2.130684 -0.184806 16 1 0 -0.772663 1.265739 1.288261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481395 0.000000 3 H 1.081970 2.153578 0.000000 4 H 1.082001 2.145819 1.766518 0.000000 5 C 2.445358 1.325262 3.349169 2.703514 0.000000 6 H 2.191260 1.075693 2.448952 3.055571 2.079196 7 H 3.430303 2.102532 4.248590 3.770221 1.074192 8 H 2.708645 2.098506 3.723762 2.553225 1.070608 9 C 1.703707 2.562057 2.275953 2.262888 3.159640 10 C 2.562131 2.878884 3.470345 2.800521 2.805395 11 H 2.275971 3.470300 2.575834 2.531239 4.100772 12 H 2.262841 2.800382 2.531150 3.108982 3.552444 13 C 3.159629 2.805291 4.100751 3.552454 2.350803 14 H 3.103186 3.595110 4.033658 2.962726 3.348141 15 H 4.018233 3.529377 5.025496 4.229300 2.695750 16 H 3.325119 2.702692 4.103979 3.982013 2.477901 6 7 8 9 10 6 H 0.000000 7 H 2.428069 0.000000 8 H 3.044528 1.815139 0.000000 9 C 3.102982 4.018200 3.325203 0.000000 10 C 3.594947 3.529395 2.702937 1.481405 0.000000 11 H 4.033494 5.025475 4.104069 1.081970 2.153581 12 H 2.962400 4.229245 3.982088 1.082002 2.145821 13 C 3.347883 2.695664 2.478046 2.445367 1.325265 14 H 4.457845 4.120500 2.890275 2.191278 1.075692 15 H 4.120341 2.797371 2.574616 3.430314 2.102536 16 H 2.889843 2.574375 3.004616 2.708659 2.098507 11 12 13 14 15 11 H 0.000000 12 H 1.766509 0.000000 13 C 3.349181 2.703552 0.000000 14 H 2.448939 3.055553 2.079198 0.000000 15 H 4.248598 3.770254 1.074193 2.428072 0.000000 16 H 3.723790 2.553288 1.070605 3.044526 1.815131 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): 4.5685457 3.9786824 2.4421292 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 231.4793944839 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=4687208. SCF Done: E(RHF) = -231.652558110 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. 22 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= 2.44D-14 2.73D-08. Inverted reduced A of dimension 313 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 -0.023427821 -0.001385238 0.004850214 2 6 -0.000588269 0.001139501 0.001784492 3 1 -0.001018514 0.000129360 -0.000056746 4 1 -0.000756470 0.000053148 0.000416387 5 6 0.030151569 0.000329528 -0.006258896 6 1 0.000687736 -0.000302850 -0.000184914 7 1 0.003348128 -0.000053602 -0.000802951 8 1 0.000249538 0.000091650 0.000518524 9 6 0.023421235 -0.001389201 -0.004846098 10 6 0.000599057 0.001138347 -0.001789674 11 1 0.001018690 0.000129230 0.000055855 12 1 0.000754244 0.000052517 -0.000416159 13 6 -0.030155986 0.000332168 0.006261957 14 1 -0.000684116 -0.000303059 0.000183383 15 1 -0.003347873 -0.000053529 0.000802605 16 1 -0.000251148 0.000092030 -0.000517979 ------------------------------------------------------------------- Cartesian Forces: Max 0.030155986 RMS 0.008015947 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 = 0.31401 NET REACTION COORDINATE UP TO THIS POINT = 2.19877 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.802127 -1.227906 -0.226080 2 6 0 1.410820 0.031190 0.284952 3 1 0 1.264446 -2.115609 0.186286 4 1 0 0.829236 -1.285772 -1.306709 5 6 0 1.165717 1.196749 -0.290198 6 1 0 1.835548 0.002804 1.272860 7 1 0 1.422534 2.129663 0.176383 8 1 0 0.776449 1.267161 -1.284947 9 6 0 -0.802182 -1.227864 0.226052 10 6 0 -1.410878 0.031271 -0.284907 11 1 0 -1.264564 -2.115538 -0.186306 12 1 0 -0.829245 -1.285760 1.306681 13 6 0 -1.165601 1.196827 0.290179 14 1 0 -1.835808 0.002895 -1.272728 15 1 0 -1.422443 2.129748 -0.176374 16 1 0 -0.776199 1.267239 1.284873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488954 0.000000 3 H 1.082497 2.154044 0.000000 4 H 1.082516 2.146162 1.762688 0.000000 5 C 2.452602 1.322649 3.347909 2.703594 0.000000 6 H 2.197596 1.075715 2.448362 3.054058 2.077818 7 H 3.438044 2.101312 4.248225 3.770511 1.074235 8 H 2.710575 2.096338 3.720994 2.553571 1.070520 9 C 1.666803 2.546776 2.249583 2.239249 3.165105 10 C 2.546837 2.878666 3.462437 2.792273 2.827933 11 H 2.249596 3.462399 2.556309 2.515515 4.109538 12 H 2.239214 2.792164 2.515447 3.095217 3.562688 13 C 3.165092 2.827840 4.109519 3.562685 2.402474 14 H 3.093387 3.601078 4.028443 2.960452 3.376360 15 H 4.028030 3.555861 5.037256 4.244231 2.753546 16 H 3.316601 2.703833 4.100583 3.976378 2.501371 6 7 8 9 10 6 H 0.000000 7 H 2.428244 0.000000 8 H 3.043463 1.815715 0.000000 9 C 3.093214 4.028004 3.316678 0.000000 10 C 3.600935 3.555877 2.704054 1.488963 0.000000 11 H 4.028304 5.037238 4.100659 1.082497 2.154046 12 H 2.960179 4.244195 3.976455 1.082517 2.146164 13 C 3.376129 2.753465 2.501505 2.452613 1.322651 14 H 4.467536 4.152090 2.902138 2.197611 1.075714 15 H 4.151948 2.866763 2.609237 3.438057 2.101314 16 H 2.901751 2.609013 3.002448 2.710593 2.096341 11 12 13 14 15 11 H 0.000000 12 H 1.762681 0.000000 13 C 3.347923 2.703636 0.000000 14 H 2.448345 3.054039 2.077819 0.000000 15 H 4.248232 3.770548 1.074236 2.428244 0.000000 16 H 3.721027 2.553643 1.070517 3.043462 1.815708 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): 4.5668934 3.9518848 2.4314162 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 231.3387071750 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=4687208. SCF Done: E(RHF) = -231.657534097 A.U. after 11 cycles Convg = 0.1697D-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. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.43D-12 4.02D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.26D-14 2.75D-08. Inverted reduced A of dimension 314 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 -0.017600725 -0.000363920 0.003597070 2 6 -0.000263396 0.000338176 0.001520992 3 1 -0.000877981 0.000098787 -0.000059792 4 1 -0.000712239 0.000119922 0.000314676 5 6 0.027670613 0.000173636 -0.005587834 6 1 0.000681688 -0.000393180 -0.000204735 7 1 0.003577471 -0.000179176 -0.000855981 8 1 0.000556602 0.000206845 0.000395443 9 6 0.017595300 -0.000367012 -0.003593527 10 6 0.000272301 0.000337357 -0.001525454 11 1 0.000878024 0.000098693 0.000059131 12 1 0.000710533 0.000119440 -0.000314490 13 6 -0.027674277 0.000175661 0.005590228 14 1 -0.000678765 -0.000393302 0.000203438 15 1 -0.003577222 -0.000179048 0.000855760 16 1 -0.000557926 0.000207121 -0.000394926 ------------------------------------------------------------------- Cartesian Forces: Max 0.027674277 RMS 0.006887253 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 = 0.31391 NET REACTION COORDINATE UP TO THIS POINT = 2.51268 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.787229 -1.227873 -0.223121 2 6 0 1.410848 0.031256 0.286297 3 1 0 1.255448 -2.114734 0.185434 4 1 0 0.821724 -1.283959 -1.303997 5 6 0 1.192226 1.196787 -0.295323 6 1 0 1.843647 -0.002085 1.270570 7 1 0 1.465454 2.127396 0.166665 8 1 0 0.783838 1.270006 -1.282167 9 6 0 -0.787289 -1.227834 0.223097 10 6 0 -1.410898 0.031336 -0.286257 11 1 0 -1.255566 -2.114663 -0.185461 12 1 0 -0.821750 -1.283952 1.303972 13 6 0 -1.192112 1.196867 0.295307 14 1 0 -1.843875 -0.001995 -1.270451 15 1 0 -1.465360 2.127483 -0.166657 16 1 0 -0.783602 1.270086 1.282098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494595 0.000000 3 H 1.082899 2.153972 0.000000 4 H 1.082879 2.146134 1.759746 0.000000 5 C 2.459311 1.320810 3.346833 2.703478 0.000000 6 H 2.202201 1.075742 2.446791 3.052200 2.076936 7 H 3.445251 2.100261 4.247366 3.770222 1.074300 8 H 2.713115 2.094690 3.719239 2.554339 1.070515 9 C 1.636525 2.533990 2.227281 2.219028 3.172699 10 C 2.534039 2.879248 3.455070 2.783953 2.852123 11 H 2.227291 3.455038 2.538258 2.501265 4.119399 12 H 2.219003 2.783869 2.501215 3.082614 3.573221 13 C 3.172684 2.852040 4.119384 3.573207 2.456402 14 H 3.085836 3.608018 4.023564 2.958036 3.406737 15 H 4.041752 3.587744 5.052046 4.261717 2.818779 16 H 3.312551 2.709600 4.100903 3.973425 2.529333 6 7 8 9 10 6 H 0.000000 7 H 2.428235 0.000000 8 H 3.042676 1.816269 0.000000 9 C 3.085690 4.041733 3.312622 0.000000 10 C 3.607892 3.587758 2.709798 1.494603 0.000000 11 H 4.023448 5.052030 4.100966 1.082898 2.153973 12 H 2.957810 4.261698 3.973504 1.082880 2.146137 13 C 3.406531 2.818704 2.529458 2.459323 1.320812 14 H 4.478237 4.189423 2.919418 2.202213 1.075741 15 H 4.189297 2.949708 2.653021 3.445263 2.100262 16 H 2.919073 2.652815 3.005383 2.713135 2.094693 11 12 13 14 15 11 H 0.000000 12 H 1.759741 0.000000 13 C 3.346848 2.703522 0.000000 14 H 2.446769 3.052181 2.076936 0.000000 15 H 4.247372 3.770261 1.074300 2.428231 0.000000 16 H 3.719275 2.554417 1.070512 3.042675 1.816263 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): 4.5674825 3.9149392 2.4177072 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 231.1214440828 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=4687208. SCF Done: E(RHF) = -231.661865919 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. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.08D-12 3.96D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.08D-14 2.55D-08. Inverted reduced A of dimension 315 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 -0.011893697 0.000417241 0.002237170 2 6 0.000361873 -0.000129268 0.001182919 3 1 -0.000644528 0.000082741 -0.000092804 4 1 -0.000568083 0.000179846 0.000195848 5 6 0.024974029 -0.000079682 -0.004765603 6 1 0.000646196 -0.000436518 -0.000207380 7 1 0.003566140 -0.000320524 -0.000843000 8 1 0.000792316 0.000286803 0.000281668 9 6 0.011889429 0.000415045 -0.002234233 10 6 -0.000354821 -0.000129739 -0.001186652 11 1 0.000644497 0.000082677 0.000092355 12 1 0.000566834 0.000179518 -0.000195689 13 6 -0.024977019 -0.000078215 0.004767452 14 1 -0.000643880 -0.000436554 0.000206283 15 1 -0.003565884 -0.000320350 0.000842848 16 1 -0.000793402 0.000286978 -0.000281181 ------------------------------------------------------------------- Cartesian Forces: Max 0.024977019 RMS 0.005811000 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 = 0.31380 NET REACTION COORDINATE UP TO THIS POINT = 2.82648 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.776101 -1.227088 -0.221206 2 6 0 1.411735 0.030887 0.287466 3 1 0 1.248337 -2.113787 0.183842 4 1 0 0.815212 -1.281107 -1.302272 5 6 0 1.219743 1.196535 -0.300341 6 1 0 1.852433 -0.008026 1.268049 7 1 0 1.513729 2.123529 0.156272 8 1 0 0.795200 1.274065 -1.280080 9 6 0 -0.776165 -1.227051 0.221184 10 6 0 -1.411777 0.030966 -0.287430 11 1 0 -1.248456 -2.113717 -0.183873 12 1 0 -0.815252 -1.281104 1.302250 13 6 0 -1.219633 1.196617 0.300327 14 1 0 -1.852632 -0.007936 -1.267942 15 1 0 -1.513631 2.123618 -0.156265 16 1 0 -0.794978 1.274147 1.280015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498425 0.000000 3 H 1.083193 2.153384 0.000000 4 H 1.083121 2.145795 1.757694 0.000000 5 C 2.465163 1.319512 3.345666 2.703003 0.000000 6 H 2.205104 1.075766 2.444313 3.050101 2.076322 7 H 3.451553 2.099230 4.245709 3.769194 1.074356 8 H 2.716127 2.093515 3.718325 2.555347 1.070578 9 C 1.614075 2.524620 2.210499 2.203706 3.182673 10 C 2.524658 2.881445 3.449388 2.776855 2.878127 11 H 2.210505 3.449362 2.523726 2.490537 4.130779 12 H 2.203688 2.776793 2.490502 3.072775 3.584438 13 C 3.182655 2.878053 4.130765 3.584415 2.512242 14 H 3.080946 3.616199 4.019739 2.956270 3.438967 15 H 4.058857 3.624111 5.069491 4.281237 2.889909 16 H 3.313326 2.720373 4.105463 3.973693 2.561767 6 7 8 9 10 6 H 0.000000 7 H 2.427817 0.000000 8 H 3.042115 1.816860 0.000000 9 C 3.080824 4.058844 3.313391 0.000000 10 C 3.616090 3.624124 2.720551 1.498432 0.000000 11 H 4.019642 5.069479 4.105516 1.083193 2.153385 12 H 2.956086 4.281232 3.973773 1.083122 2.145799 13 C 3.438785 2.889842 2.561881 2.465176 1.319514 14 H 4.489851 4.231302 2.941885 2.205112 1.075765 15 H 4.231189 3.043450 2.704700 3.451565 2.099230 16 H 2.941580 2.704511 3.013761 2.716149 2.093519 11 12 13 14 15 11 H 0.000000 12 H 1.757689 0.000000 13 C 3.345682 2.703049 0.000000 14 H 2.444289 3.050082 2.076320 0.000000 15 H 4.245714 3.769234 1.074357 2.427812 0.000000 16 H 3.718364 2.555428 1.070576 3.042114 1.816856 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): 4.5706145 3.8671226 2.4007127 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 230.8079576409 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=4687208. SCF Done: E(RHF) = -231.665608151 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= 1.90D-14 2.28D-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 -0.007300770 0.000920451 0.001076305 2 6 0.001183991 -0.000349497 0.000833985 3 1 -0.000407285 0.000074931 -0.000139058 4 1 -0.000403092 0.000225782 0.000091415 5 6 0.022286630 -0.000315294 -0.003904686 6 1 0.000594454 -0.000437639 -0.000191818 7 1 0.003345543 -0.000441617 -0.000774479 8 1 0.000947807 0.000323105 0.000184444 9 6 0.007297569 0.000919057 -0.001073963 10 6 -0.001178639 -0.000349662 -0.000837042 11 1 0.000407223 0.000074888 0.000138796 12 1 0.000402220 0.000225602 -0.000091276 13 6 -0.022289020 -0.000314284 0.003906116 14 1 -0.000592655 -0.000437606 0.000190898 15 1 -0.003345280 -0.000441403 0.000774359 16 1 -0.000948695 0.000323187 -0.000183996 ------------------------------------------------------------------- Cartesian Forces: Max 0.022289020 RMS 0.004931238 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 = 0.31379 NET REACTION COORDINATE UP TO THIS POINT = 3.14027 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.768465 -1.225666 -0.220336 2 6 0 1.413867 0.030227 0.288384 3 1 0 1.243421 -2.112748 0.181268 4 1 0 0.810032 -1.277229 -1.301593 5 6 0 1.247867 1.195960 -0.305060 6 1 0 1.861677 -0.014653 1.265509 7 1 0 1.564883 2.118112 0.145961 8 1 0 0.810243 1.278976 -1.278705 9 6 0 -0.768533 -1.225630 0.220317 10 6 0 -1.413903 0.030306 -0.288351 11 1 0 -1.243540 -2.112678 -0.181302 12 1 0 -0.810084 -1.277227 1.301573 13 6 0 -1.247760 1.196043 0.305048 14 1 0 -1.861850 -0.014562 -1.265414 15 1 0 -1.564780 2.118203 -0.145955 16 1 0 -0.810034 1.279058 1.278645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500868 0.000000 3 H 1.083413 2.152409 0.000000 4 H 1.083283 2.145246 1.756358 0.000000 5 C 2.470076 1.318584 3.344261 2.702117 0.000000 6 H 2.206672 1.075789 2.441274 3.047961 2.075821 7 H 3.456777 2.098179 4.243201 3.767433 1.074376 8 H 2.719397 2.092726 3.717923 2.556307 1.070697 9 C 1.598918 2.518864 2.199196 2.193340 3.194681 10 C 2.518893 2.885984 3.445953 2.771676 2.905865 11 H 2.199200 3.445933 2.513252 2.483985 4.143611 12 H 2.193327 2.771632 2.483960 3.066145 3.596259 13 C 3.194662 2.905798 4.143597 3.596230 2.569121 14 H 3.078558 3.625826 4.017211 2.955433 3.472461 15 H 4.078115 3.663418 5.088616 4.301649 2.964259 16 H 3.318471 2.736043 4.114032 3.977039 2.598073 6 7 8 9 10 6 H 0.000000 7 H 2.426965 0.000000 8 H 3.041712 1.817500 0.000000 9 C 3.078457 4.078109 3.318532 0.000000 10 C 3.625731 3.663431 2.736202 1.500874 0.000000 11 H 4.017131 5.088607 4.114077 1.083413 2.152408 12 H 2.955283 4.301654 3.977118 1.083283 2.145250 13 C 3.472300 2.964199 2.598177 2.470089 1.318586 14 H 4.502246 4.275836 2.968753 2.206678 1.075789 15 H 4.275735 3.143248 2.761912 3.456788 2.098179 16 H 2.968484 2.761741 3.027431 2.719420 2.092730 11 12 13 14 15 11 H 0.000000 12 H 1.756355 0.000000 13 C 3.344277 2.702163 0.000000 14 H 2.441249 3.047943 2.075818 0.000000 15 H 4.243206 3.767472 1.074376 2.426958 0.000000 16 H 3.717963 2.556388 1.070695 3.041712 1.817496 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): 4.5762506 3.8099569 2.3807784 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 230.4007867324 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=4687208. SCF Done: E(RHF) = -231.668860600 A.U. after 10 cycles Convg = 0.9559D-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. 24 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= 1.76D-14 2.11D-08. Inverted reduced A of dimension 315 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 -0.004256009 0.001200149 0.000271908 2 6 0.002000694 -0.000435727 0.000526469 3 1 -0.000234822 0.000068476 -0.000181729 4 1 -0.000276994 0.000254215 0.000019032 5 6 0.019757210 -0.000483681 -0.003102753 6 1 0.000538351 -0.000412742 -0.000164186 7 1 0.002994744 -0.000511580 -0.000669057 8 1 0.001026972 0.000320787 0.000109213 9 6 0.004253706 0.001199383 -0.000270094 10 6 -0.001996773 -0.000435666 -0.000528953 11 1 0.000234751 0.000068445 0.000181615 12 1 0.000276410 0.000254159 -0.000018912 13 6 -0.019759084 -0.000483005 0.003103876 14 1 -0.000536977 -0.000412665 0.000163428 15 1 -0.002994485 -0.000511338 0.000668955 16 1 -0.001027694 0.000320791 -0.000108813 ------------------------------------------------------------------- Cartesian Forces: Max 0.019759084 RMS 0.004261730 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 = 0.31391 NET REACTION COORDINATE UP TO THIS POINT = 3.45418 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.763374 -1.223722 -0.220323 2 6 0 1.417412 0.029362 0.289025 3 1 0 1.240176 -2.111665 0.177652 4 1 0 0.805856 -1.272428 -1.301793 5 6 0 1.276229 1.195087 -0.309349 6 1 0 1.871187 -0.021685 1.263121 7 1 0 1.616597 2.111458 0.136352 8 1 0 0.828393 1.284311 -1.277969 9 6 0 -0.763445 -1.223687 0.220306 10 6 0 -1.417444 0.029441 -0.288997 11 1 0 -1.240296 -2.111596 -0.177687 12 1 0 -0.805917 -1.272427 1.301775 13 6 0 -1.276124 1.195171 0.309338 14 1 0 -1.871338 -0.021593 -1.263037 15 1 0 -1.616489 2.111552 -0.136347 16 1 0 -0.828196 1.284394 1.277914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502472 0.000000 3 H 1.083590 2.151236 0.000000 4 H 1.083399 2.144612 1.755480 0.000000 5 C 2.474183 1.317914 3.342616 2.700894 0.000000 6 H 2.207431 1.075816 2.438122 3.045993 2.075373 7 H 3.461016 2.097167 4.240068 3.765136 1.074354 8 H 2.722696 2.092203 3.717668 2.556950 1.070861 9 C 1.589128 2.516146 2.191990 2.186748 3.208001 10 C 2.516167 2.893184 3.444567 2.768336 2.935134 11 H 2.191992 3.444551 2.505794 2.480838 4.157449 12 H 2.186739 2.768304 2.480821 3.062088 3.608279 13 C 3.207980 2.935074 4.157436 3.608245 2.626267 14 H 3.077998 3.636945 4.015657 2.955243 3.506709 15 H 4.098152 3.704188 5.108296 4.321729 3.039351 16 H 3.326929 2.756041 4.125768 3.982757 2.637420 6 7 8 9 10 6 H 0.000000 7 H 2.425845 0.000000 8 H 3.041412 1.818170 0.000000 9 C 3.077914 4.098151 3.326986 0.000000 10 C 3.636863 3.704202 2.756183 1.502476 0.000000 11 H 4.015592 5.108292 4.125807 1.083590 2.151235 12 H 2.955120 4.321743 3.982833 1.083400 2.144617 13 C 3.506566 3.039299 2.637515 2.474195 1.317916 14 H 4.515304 4.321329 2.999026 2.207434 1.075816 15 H 4.321237 3.244566 2.822246 3.461026 2.097166 16 H 2.998788 2.822094 3.045788 2.722719 2.092207 11 12 13 14 15 11 H 0.000000 12 H 1.755477 0.000000 13 C 3.342632 2.700938 0.000000 14 H 2.438096 3.045976 2.075370 0.000000 15 H 4.240071 3.765173 1.074354 2.425837 0.000000 16 H 3.717707 2.557029 1.070859 3.041411 1.818166 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): 4.5841739 3.7462972 2.3586802 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 229.9221528499 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=4687208. SCF Done: E(RHF) = -231.671711515 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= 7.89D-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= 3.99D-12 3.25D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.57D-14 1.85D-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 -0.002520934 0.001348365 -0.000214905 2 6 0.002632743 -0.000473711 0.000285048 3 1 -0.000140067 0.000060772 -0.000213396 4 1 -0.000205004 0.000267991 -0.000023710 5 6 0.017450161 -0.000591854 -0.002412660 6 1 0.000483128 -0.000379351 -0.000133698 7 1 0.002601462 -0.000526995 -0.000549120 8 1 0.001045071 0.000294459 0.000057112 9 6 0.002519325 0.001348034 0.000216292 10 6 -0.002629931 -0.000473505 -0.000287071 11 1 0.000140000 0.000060748 0.000213385 12 1 0.000204626 0.000268025 0.000023811 13 6 -0.017451613 -0.000591397 0.002413557 14 1 -0.000482089 -0.000379252 0.000133086 15 1 -0.002601224 -0.000526740 0.000549033 16 1 -0.001045654 0.000294409 -0.000056764 ------------------------------------------------------------------- Cartesian Forces: Max 0.017451613 RMS 0.003737526 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 = 0.31405 NET REACTION COORDINATE UP TO THIS POINT = 3.76823 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.759831 -1.221316 -0.220965 2 6 0 1.422306 0.028320 0.289406 3 1 0 1.237815 -2.110600 0.173002 4 1 0 0.802106 -1.266793 -1.302677 5 6 0 1.304626 1.193952 -0.313153 6 1 0 1.880821 -0.029020 1.260967 7 1 0 1.667435 2.103929 0.127802 8 1 0 0.849052 1.289749 -1.277746 9 6 0 -0.759905 -1.221282 0.220951 10 6 0 -1.422334 0.028399 -0.289381 11 1 0 -1.237937 -2.110531 -0.173037 12 1 0 -0.802173 -1.266790 1.302661 13 6 0 -1.304523 1.194038 0.313144 14 1 0 -1.880952 -0.028926 -1.260893 15 1 0 -1.667322 2.104025 -0.127797 16 1 0 -0.848867 1.289831 1.277697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503643 0.000000 3 H 1.083746 2.150015 0.000000 4 H 1.083492 2.143990 1.754845 0.000000 5 C 2.477665 1.317432 3.340790 2.699435 0.000000 6 H 2.207784 1.075850 2.435180 3.044335 2.074974 7 H 3.464482 2.096272 4.236611 3.762556 1.074304 8 H 2.725839 2.091839 3.717282 2.557095 1.071057 9 C 1.582684 2.515598 2.187252 2.182519 3.221942 10 C 2.515614 2.902925 3.444635 2.766301 2.965702 11 H 2.187253 3.444623 2.499818 2.479870 4.171794 12 H 2.182513 2.766280 2.479859 3.059657 3.620043 13 C 3.221920 2.965647 4.171781 3.620007 2.683264 14 H 3.078471 3.649414 4.014490 2.955142 3.541405 15 H 4.117966 3.745452 5.127706 4.340603 3.113690 16 H 3.337628 2.779632 4.139749 3.990033 2.679091 6 7 8 9 10 6 H 0.000000 7 H 2.424679 0.000000 8 H 3.041178 1.818847 0.000000 9 C 3.078401 4.117970 3.337681 0.000000 10 C 3.649343 3.745469 2.779760 1.503647 0.000000 11 H 4.014437 5.127705 4.139784 1.083746 2.150014 12 H 2.955041 4.340622 3.990106 1.083492 2.143994 13 C 3.541279 3.113646 2.679176 2.477676 1.317433 14 H 4.528876 4.366760 3.031850 2.207787 1.075850 15 H 4.366676 3.344538 2.884019 3.464491 2.096271 16 H 3.031640 2.883885 3.068097 2.725860 2.091843 11 12 13 14 15 11 H 0.000000 12 H 1.754843 0.000000 13 C 3.340805 2.699476 0.000000 14 H 2.435155 3.044320 2.074971 0.000000 15 H 4.236614 3.762590 1.074304 2.424670 0.000000 16 H 3.717319 2.557169 1.071056 3.041177 1.818844 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): 4.5942142 3.6788885 2.3352296 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 229.3994127813 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=4687208. SCF Done: E(RHF) = -231.674221953 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. 24 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= 1.44D-14 1.78D-08. Inverted reduced A of dimension 315 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 -0.001608733 0.001429368 -0.000503784 2 6 0.003005724 -0.000500272 0.000109019 3 1 -0.000098753 0.000053028 -0.000235653 4 1 -0.000173087 0.000273284 -0.000047911 5 6 0.015373941 -0.000661024 -0.001842983 6 1 0.000428446 -0.000347262 -0.000106330 7 1 0.002224522 -0.000506202 -0.000432899 8 1 0.001021493 0.000258631 0.000024177 9 6 0.001607632 0.001429310 0.000504843 10 6 -0.003003722 -0.000499987 -0.000110672 11 1 0.000098693 0.000053008 0.000235707 12 1 0.000172849 0.000273372 0.000047993 13 6 -0.015375063 -0.000660695 0.001843704 14 1 -0.000427665 -0.000347158 0.000105842 15 1 -0.002224317 -0.000505951 0.000432828 16 1 -0.001021960 0.000258550 -0.000023881 ------------------------------------------------------------------- Cartesian Forces: Max 0.015375063 RMS 0.003300108 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 = 0.31413 NET REACTION COORDINATE UP TO THIS POINT = 4.08236 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.757138 -1.218468 -0.222153 2 6 0 1.428340 0.027091 0.289556 3 1 0 1.235756 -2.109580 0.167287 4 1 0 0.798279 -1.260330 -1.304134 5 6 0 1.332963 1.192578 -0.316464 6 1 0 1.890419 -0.036667 1.259072 7 1 0 1.716757 2.095787 0.120471 8 1 0 0.871741 1.295114 -1.277916 9 6 0 -0.757213 -1.218434 0.222140 10 6 0 -1.428364 0.027171 -0.289534 11 1 0 -1.235879 -2.109511 -0.167320 12 1 0 -0.798350 -1.260324 1.304120 13 6 0 -1.332863 1.192664 0.316456 14 1 0 -1.890534 -0.036571 -1.259007 15 1 0 -1.716639 2.095887 -0.120466 16 1 0 -0.871566 1.295193 1.277872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504585 0.000000 3 H 1.083890 2.148814 0.000000 4 H 1.083572 2.143427 1.754335 0.000000 5 C 2.480648 1.317086 3.338819 2.697803 0.000000 6 H 2.207942 1.075892 2.432601 3.043049 2.074635 7 H 3.467355 2.095537 4.233045 3.759870 1.074242 8 H 2.728711 2.091567 3.716592 2.556634 1.071275 9 C 1.578181 2.516450 2.183821 2.179638 3.236033 10 C 2.516461 2.914807 3.445566 2.764961 2.997303 11 H 2.183822 3.445557 2.494181 2.480172 4.186286 12 H 2.179634 2.764946 2.480164 3.058139 3.631187 13 C 3.236010 2.997253 4.186272 3.631151 2.739930 14 H 3.079305 3.662926 4.013150 2.954545 3.576329 15 H 4.137011 3.786677 5.146396 4.357760 3.186605 16 H 3.349812 2.806139 4.155320 3.998229 2.722569 6 7 8 9 10 6 H 0.000000 7 H 2.423619 0.000000 8 H 3.040995 1.819510 0.000000 9 C 3.079246 4.137019 3.349863 0.000000 10 C 3.662865 3.786695 2.806254 1.504588 0.000000 11 H 4.013106 5.146398 4.155353 1.083890 2.148813 12 H 2.954463 4.357783 3.998298 1.083572 2.143431 13 C 3.576217 3.186569 2.722645 2.480658 1.317087 14 H 4.542723 4.411628 3.066579 2.207943 1.075891 15 H 4.411550 3.441839 2.946292 3.467362 2.095536 16 H 3.066393 2.946174 3.093731 2.728730 2.091570 11 12 13 14 15 11 H 0.000000 12 H 1.754333 0.000000 13 C 3.338833 2.697840 0.000000 14 H 2.432578 3.043035 2.074633 0.000000 15 H 4.233048 3.759901 1.074242 2.423611 0.000000 16 H 3.716627 2.556701 1.071274 3.040995 1.819508 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): 4.6062900 3.6097790 2.3110831 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 228.8554276869 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=4687208. SCF Done: E(RHF) = -231.676435394 A.U. after 10 cycles Convg = 0.7651D-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. 23 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 1.80D-08. Inverted reduced A of dimension 314 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 -0.001131503 0.001467862 -0.000692404 2 6 0.003134391 -0.000521097 -0.000014116 3 1 -0.000083138 0.000046889 -0.000252859 4 1 -0.000163059 0.000275084 -0.000062535 5 6 0.013516897 -0.000704108 -0.001381553 6 1 0.000372608 -0.000318720 -0.000083511 7 1 0.001889481 -0.000468783 -0.000329934 8 1 0.000973388 0.000222361 0.000004505 9 6 0.001130763 0.001467957 0.000693215 10 6 -0.003132954 -0.000520775 0.000012766 11 1 0.000083087 0.000046876 0.000252944 12 1 0.000162913 0.000275195 0.000062600 13 6 -0.013517773 -0.000703841 0.001382132 14 1 -0.000372024 -0.000318621 0.000083128 15 1 -0.001889319 -0.000468549 0.000329881 16 1 -0.000973758 0.000222271 -0.000004259 ------------------------------------------------------------------- Cartesian Forces: Max 0.013517773 RMS 0.002918697 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 = 0.31416 NET REACTION COORDINATE UP TO THIS POINT = 4.39652 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.754884 -1.215189 -0.223861 2 6 0 1.435246 0.025666 0.289506 3 1 0 1.233709 -2.108603 0.160401 4 1 0 0.794026 -1.252979 -1.306139 5 6 0 1.361195 1.190978 -0.319292 6 1 0 1.899769 -0.044660 1.257451 7 1 0 1.764375 2.087191 0.114421 8 1 0 0.896129 1.300337 -1.278393 9 6 0 -0.754961 -1.215154 0.223850 10 6 0 -1.435267 0.025747 -0.289487 11 1 0 -1.233833 -2.108534 -0.160431 12 1 0 -0.794101 -1.252970 1.306127 13 6 0 -1.361097 1.191065 0.319285 14 1 0 -1.899870 -0.044562 -1.257394 15 1 0 -1.764252 2.087294 -0.114416 16 1 0 -0.895962 1.300415 1.278354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505377 0.000000 3 H 1.084029 2.147648 0.000000 4 H 1.083644 2.142937 1.753896 0.000000 5 C 2.483216 1.316841 3.336704 2.696011 0.000000 6 H 2.207982 1.075938 2.430435 3.042152 2.074362 7 H 3.469758 2.094961 4.229469 3.757166 1.074177 8 H 2.731275 2.091349 3.715503 2.555508 1.071504 9 C 1.574826 2.518125 2.181074 2.177535 3.250015 10 C 2.518133 2.928324 3.446924 2.763778 3.029663 11 H 2.181074 3.446917 2.488312 2.481297 4.200738 12 H 2.177532 2.763768 2.481292 3.057136 3.641452 13 C 3.249991 3.029616 4.200723 3.641416 2.796186 14 H 3.079980 3.677068 4.011200 2.952918 3.611252 15 H 4.155048 3.827564 5.164189 4.372918 3.257879 16 H 3.363065 2.835019 4.172136 4.006929 2.767527 6 7 8 9 10 6 H 0.000000 7 H 2.422733 0.000000 8 H 3.040857 1.820143 0.000000 9 C 3.079931 4.155058 3.363113 0.000000 10 C 3.677015 3.827585 2.835123 1.505380 0.000000 11 H 4.011163 5.164194 4.172168 1.084029 2.147647 12 H 2.952849 4.372944 4.006994 1.083644 2.142941 13 C 3.611151 3.257849 2.767595 2.483224 1.316842 14 H 4.556500 4.455663 3.102709 2.207983 1.075938 15 H 4.455591 3.536039 3.008615 3.469764 2.094960 16 H 3.102543 3.008513 3.122266 2.731290 2.091352 11 12 13 14 15 11 H 0.000000 12 H 1.753895 0.000000 13 C 3.336717 2.696043 0.000000 14 H 2.430415 3.042140 2.074360 0.000000 15 H 4.229473 3.757193 1.074177 2.422726 0.000000 16 H 3.715534 2.555567 1.071503 3.040856 1.820141 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): 4.6203327 3.5403641 2.2867178 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 228.3062697937 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=4687208. SCF Done: E(RHF) = -231.678386676 A.U. after 10 cycles Convg = 0.7204D-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= 6.58D-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. 22 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 1.81D-08. Inverted reduced A of dimension 313 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 -0.000868810 0.001469617 -0.000832719 2 6 0.003073660 -0.000532230 -0.000098987 3 1 -0.000076428 0.000042888 -0.000267829 4 1 -0.000162942 0.000275567 -0.000072052 5 6 0.011863283 -0.000726628 -0.001011623 6 1 0.000315010 -0.000292745 -0.000064505 7 1 0.001601278 -0.000426555 -0.000242756 8 1 0.000913313 0.000189549 -0.000006961 9 6 0.000868324 0.001469785 0.000833341 10 6 -0.003072612 -0.000531896 0.000097894 11 1 0.000076386 0.000042880 0.000267923 12 1 0.000162856 0.000275681 0.000072101 13 6 -0.011863980 -0.000726378 0.001012085 14 1 -0.000314572 -0.000292655 0.000064208 15 1 -0.001601160 -0.000426345 0.000242718 16 1 -0.000913605 0.000189465 0.000007161 ------------------------------------------------------------------- Cartesian Forces: Max 0.011863980 RMS 0.002579517 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 = 0.31418 NET REACTION COORDINATE UP TO THIS POINT = 4.71070 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.752842 -1.211501 -0.226118 2 6 0 1.442755 0.024041 0.289280 3 1 0 1.231586 -2.107658 0.152188 4 1 0 0.789114 -1.244649 -1.308715 5 6 0 1.389297 1.189164 -0.321657 6 1 0 1.908602 -0.053014 1.256129 7 1 0 1.810294 2.078225 0.109681 8 1 0 0.922018 1.305411 -1.279132 9 6 0 -0.752919 -1.211466 0.226108 10 6 0 -1.442774 0.024122 -0.289263 11 1 0 -1.231711 -2.107590 -0.152215 12 1 0 -0.789190 -1.244637 1.308705 13 6 0 -1.389200 1.189252 0.321652 14 1 0 -1.908691 -0.052913 -1.256081 15 1 0 -1.810166 2.078333 -0.109676 16 1 0 -0.921860 1.305486 1.279097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506047 0.000000 3 H 1.084163 2.146515 0.000000 4 H 1.083711 2.142524 1.753512 0.000000 5 C 2.485437 1.316668 3.334433 2.694059 0.000000 6 H 2.207925 1.075988 2.428704 3.041657 2.074149 7 H 3.471782 2.094520 4.225912 3.754484 1.074114 8 H 2.733552 2.091169 3.713967 2.553693 1.071737 9 C 1.572204 2.520208 2.178735 2.175925 3.263765 10 C 2.520214 2.942955 3.448415 2.762315 3.062515 11 H 2.178735 3.448411 2.482034 2.483121 4.215090 12 H 2.175923 2.762309 2.483118 3.056457 3.650654 13 C 3.263742 3.062472 4.215075 3.650619 2.851998 14 H 3.080082 3.691375 4.008309 2.949772 3.645906 15 H 4.171999 3.867916 5.181057 4.385905 3.327480 16 H 3.377206 2.865875 4.190085 4.015892 2.813786 6 7 8 9 10 6 H 0.000000 7 H 2.422022 0.000000 8 H 3.040759 1.820735 0.000000 9 C 3.080041 4.172012 3.377252 0.000000 10 C 3.691329 3.867938 2.865970 1.506049 0.000000 11 H 4.008277 5.181065 4.190115 1.084163 2.146515 12 H 2.949715 4.385931 4.015953 1.083712 2.142527 13 C 3.645816 3.327456 2.813846 2.485443 1.316668 14 H 4.569784 4.498656 3.139824 2.207926 1.075988 15 H 4.498589 3.627099 3.070809 3.471786 2.094519 16 H 3.139676 3.070720 3.153478 2.733564 2.091172 11 12 13 14 15 11 H 0.000000 12 H 1.753510 0.000000 13 C 3.334445 2.694087 0.000000 14 H 2.428686 3.041646 2.074147 0.000000 15 H 4.225916 3.754507 1.074114 2.422016 0.000000 16 H 3.713994 2.553744 1.071736 3.040758 1.820733 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): 4.6362339 3.4715871 2.2624705 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 227.7624502138 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=4687208. SCF Done: E(RHF) = -231.680105785 A.U. after 10 cycles Convg = 0.6671D-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. 23 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 1.80D-08. Inverted reduced A of dimension 314 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 -0.000714208 0.001438233 -0.000944741 2 6 0.002884079 -0.000530470 -0.000158151 3 1 -0.000071716 0.000040898 -0.000281101 4 1 -0.000166492 0.000274898 -0.000077901 5 6 0.010396505 -0.000732327 -0.000717639 6 1 0.000256495 -0.000268015 -0.000048441 7 1 0.001356195 -0.000384798 -0.000170470 8 1 0.000849305 0.000161045 -0.000013580 9 6 0.000713904 0.001438423 0.000945216 10 6 -0.002883299 -0.000530139 0.000157280 11 1 0.000071683 0.000040896 0.000281191 12 1 0.000166444 0.000275002 0.000077937 13 6 -0.010397076 -0.000732069 0.000718004 14 1 -0.000256167 -0.000267937 0.000048214 15 1 -0.001356117 -0.000384618 0.000170442 16 1 -0.000849536 0.000160977 0.000013739 ------------------------------------------------------------------- Cartesian Forces: Max 0.010397076 RMS 0.002276117 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 = 0.31419 NET REACTION COORDINATE UP TO THIS POINT = 5.02489 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.750875 -1.207436 -0.228967 2 6 0 1.450616 0.022221 0.288889 3 1 0 1.229391 -2.106732 0.142490 4 1 0 0.783375 -1.235257 -1.311897 5 6 0 1.417253 1.187147 -0.323583 6 1 0 1.916627 -0.061714 1.255146 7 1 0 1.854573 2.068944 0.106269 8 1 0 0.949309 1.310345 -1.280123 9 6 0 -0.750953 -1.207400 0.228958 10 6 0 -1.450633 0.022303 -0.288874 11 1 0 -1.229517 -2.106664 -0.142515 12 1 0 -0.783453 -1.235242 1.311888 13 6 0 -1.417157 1.187236 0.323578 14 1 0 -1.916705 -0.061612 -1.255103 15 1 0 -1.854443 2.069055 -0.106264 16 1 0 -0.949158 1.310418 1.280093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506608 0.000000 3 H 1.084293 2.145416 0.000000 4 H 1.083775 2.142189 1.753180 0.000000 5 C 2.487376 1.316544 3.331989 2.691952 0.000000 6 H 2.207769 1.076041 2.427425 3.041574 2.073984 7 H 3.473499 2.094184 4.222373 3.751853 1.074052 8 H 2.735604 2.091022 3.711966 2.551203 1.071970 9 C 1.570090 2.522392 2.176703 2.174666 3.277235 10 C 2.522396 2.958218 3.449839 2.760222 3.095616 11 H 2.176703 3.449836 2.475370 2.485666 4.229346 12 H 2.174665 2.760218 2.485664 3.056010 3.658666 13 C 3.277212 3.095575 4.229330 3.658633 2.907352 14 H 3.079262 3.705373 4.004211 2.944674 3.680001 15 H 4.187855 3.907568 5.197028 4.396602 3.395435 16 H 3.392191 2.898422 4.209172 4.024990 2.861271 6 7 8 9 10 6 H 0.000000 7 H 2.421461 0.000000 8 H 3.040697 1.821279 0.000000 9 C 3.079227 4.187869 3.392235 0.000000 10 C 3.705333 3.907591 2.898509 1.506609 0.000000 11 H 4.004184 5.197038 4.209202 1.084293 2.145416 12 H 2.944625 4.396628 4.025046 1.083775 2.142192 13 C 3.679920 3.395416 2.861325 2.487381 1.316544 14 H 4.582116 4.540390 3.177567 2.207770 1.076040 15 H 4.540328 3.715100 3.132828 3.473502 2.094183 16 H 3.177435 3.132751 3.187300 2.735613 2.091023 11 12 13 14 15 11 H 0.000000 12 H 1.753179 0.000000 13 C 3.332000 2.691976 0.000000 14 H 2.427410 3.041564 2.073983 0.000000 15 H 4.222377 3.751873 1.074052 2.421456 0.000000 16 H 3.711989 2.551246 1.071969 3.040697 1.821278 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): 4.6538473 3.4041044 2.2385836 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 227.2308777196 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=4687208. SCF Done: E(RHF) = -231.681619332 A.U. after 10 cycles Convg = 0.6460D-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 2.25D-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. 22 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 313 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 -0.000617918 0.001379901 -0.001032863 2 6 0.002617488 -0.000515315 -0.000200596 3 1 -0.000067231 0.000040729 -0.000291840 4 1 -0.000170491 0.000272465 -0.000080160 5 6 0.009099491 -0.000725425 -0.000486650 6 1 0.000198894 -0.000243726 -0.000035007 7 1 0.001148395 -0.000345510 -0.000111322 8 1 0.000785847 0.000136360 -0.000017169 9 6 0.000617745 0.001380087 0.001033222 10 6 -0.002616895 -0.000514995 0.000199916 11 1 0.000067207 0.000040731 0.000291919 12 1 0.000170467 0.000272552 0.000080185 13 6 -0.009099973 -0.000725147 0.000486936 14 1 -0.000198648 -0.000243659 0.000034836 15 1 -0.001148349 -0.000345359 0.000111301 16 1 -0.000786029 0.000136312 0.000017293 ------------------------------------------------------------------- Cartesian Forces: Max 0.009099973 RMS 0.002004837 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 = 0.31419 NET REACTION COORDINATE UP TO THIS POINT = 5.33908 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.748894 -1.203030 -0.232446 2 6 0 1.458608 0.020220 0.288339 3 1 0 1.227155 -2.105806 0.131185 4 1 0 0.776696 -1.224746 -1.315707 5 6 0 1.445047 1.184936 -0.325096 6 1 0 1.923555 -0.070719 1.254537 7 1 0 1.897279 2.059381 0.104197 8 1 0 0.977956 1.315147 -1.281380 9 6 0 -0.748973 -1.202994 0.232438 10 6 0 -1.458624 0.020303 -0.288327 11 1 0 -1.227282 -2.105738 -0.131207 12 1 0 -0.776774 -1.224728 1.315699 13 6 0 -1.444953 1.185026 0.325093 14 1 0 -1.923625 -0.070615 -1.254500 15 1 0 -1.897146 2.059495 -0.104192 16 1 0 -0.977810 1.315219 1.281353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507067 0.000000 3 H 1.084419 2.144354 0.000000 4 H 1.083835 2.141940 1.752905 0.000000 5 C 2.489095 1.316454 3.329362 2.689715 0.000000 6 H 2.207504 1.076096 2.426617 3.041910 2.073856 7 H 3.474974 2.093924 4.218836 3.749310 1.073993 8 H 2.737507 2.090904 3.709495 2.548085 1.072198 9 C 1.568350 2.524439 2.174949 2.173681 3.290406 10 C 2.524441 2.973683 3.451049 2.757229 3.128742 11 H 2.174949 3.451046 2.468422 2.488998 4.243520 12 H 2.173680 2.757226 2.488996 3.055743 3.665402 13 C 3.290384 3.128704 4.243505 3.665371 2.962236 14 H 3.077226 3.718616 3.998692 2.937260 3.713240 15 H 4.202625 3.946368 5.212139 4.404934 3.461778 16 H 3.408031 2.932446 4.229441 4.034158 2.909964 6 7 8 9 10 6 H 0.000000 7 H 2.421012 0.000000 8 H 3.040667 1.821775 0.000000 9 C 3.077196 4.202640 3.408072 0.000000 10 C 3.718582 3.946391 2.932524 1.507068 0.000000 11 H 3.998670 5.212150 4.229470 1.084419 2.144354 12 H 2.937218 4.404959 4.034211 1.083835 2.141943 13 C 3.713167 3.461763 2.910012 2.489098 1.316454 14 H 4.593045 4.580639 3.215623 2.207504 1.076096 15 H 4.580580 3.800144 3.194689 3.474976 2.093923 16 H 3.215504 3.194623 3.223759 2.737514 2.090906 11 12 13 14 15 11 H 0.000000 12 H 1.752904 0.000000 13 C 3.329372 2.689735 0.000000 14 H 2.426604 3.041902 2.073855 0.000000 15 H 4.218840 3.749326 1.073993 2.421008 0.000000 16 H 3.709516 2.548122 1.072197 3.040667 1.821774 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): 4.6730171 3.3383815 2.2152377 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 226.7163212980 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=4687208. SCF Done: E(RHF) = -231.682951212 A.U. after 10 cycles Convg = 0.6120D-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 8.80D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.01D-09 5.75D-06. 22 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 313 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 -0.000554597 0.001302175 -0.001095436 2 6 0.002314205 -0.000487887 -0.000231672 3 1 -0.000063059 0.000042251 -0.000298776 4 1 -0.000173044 0.000267585 -0.000078528 5 6 0.007955244 -0.000710261 -0.000308356 6 1 0.000144437 -0.000219540 -0.000024366 7 1 0.000972347 -0.000309439 -0.000063832 8 1 0.000724967 0.000114617 -0.000018472 9 6 0.000554520 0.001302344 0.001095704 10 6 -0.002313747 -0.000487584 0.000231151 11 1 0.000063042 0.000042258 0.000298840 12 1 0.000173036 0.000267655 0.000078544 13 6 -0.007955661 -0.000709964 0.000308577 14 1 -0.000144251 -0.000219485 0.000024240 15 1 -0.000972326 -0.000309315 0.000063816 16 1 -0.000725113 0.000114588 0.000018565 ------------------------------------------------------------------- Cartesian Forces: Max 0.007955661 RMS 0.001762988 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 = 0.31419 NET REACTION COORDINATE UP TO THIS POINT = 5.65326 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.746838 -1.198321 -0.236570 2 6 0 1.466547 0.018060 0.287632 3 1 0 1.224905 -2.104856 0.118218 4 1 0 0.769017 -1.213102 -1.320136 5 6 0 1.472663 1.182536 -0.326231 6 1 0 1.929146 -0.079961 1.254329 7 1 0 1.938476 2.049563 0.103450 8 1 0 1.007926 1.319807 -1.282922 9 6 0 -0.746917 -1.198284 0.236563 10 6 0 -1.466561 0.018144 -0.287621 11 1 0 -1.225033 -2.104788 -0.118238 12 1 0 -0.769096 -1.213080 1.320129 13 6 0 -1.472570 1.182628 0.326228 14 1 0 -1.929209 -0.079855 -1.254297 15 1 0 -1.938341 2.049681 -0.103445 16 1 0 -1.007786 1.319879 1.282899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507432 0.000000 3 H 1.084540 2.143330 0.000000 4 H 1.083893 2.141780 1.752690 0.000000 5 C 2.490651 1.316385 3.326540 2.687386 0.000000 6 H 2.207116 1.076155 2.426294 3.042659 2.073752 7 H 3.476257 2.093715 4.215281 3.746893 1.073938 8 H 2.739341 2.090818 3.706560 2.544423 1.072419 9 C 1.566895 2.526168 2.173467 2.172922 3.303268 10 C 2.526169 2.988986 3.451931 2.753155 3.161699 11 H 2.173468 3.451929 2.461323 2.493171 4.257620 12 H 2.172921 2.753154 2.493169 3.055616 3.670826 13 C 3.303246 3.161664 4.257604 3.670797 3.016638 14 H 3.073754 3.730723 3.991599 2.927287 3.745353 15 H 4.216329 3.984180 5.226418 4.410882 3.526546 16 H 3.424737 2.967762 4.250906 4.043366 2.959863 6 7 8 9 10 6 H 0.000000 7 H 2.420636 0.000000 8 H 3.040664 1.822223 0.000000 9 C 3.073728 4.216345 3.424776 0.000000 10 C 3.730692 3.984204 2.967833 1.507433 0.000000 11 H 3.991580 5.226429 4.250934 1.084540 2.143330 12 H 2.927251 4.410906 4.043414 1.083893 2.141782 13 C 3.745287 3.526534 2.959906 2.490653 1.316386 14 H 4.602185 4.619187 3.253711 2.207117 1.076155 15 H 4.619132 3.882334 3.256436 3.476259 2.093715 16 H 3.253604 3.256378 3.262902 2.739346 2.090819 11 12 13 14 15 11 H 0.000000 12 H 1.752689 0.000000 13 C 3.326549 2.687403 0.000000 14 H 2.426283 3.042652 2.073751 0.000000 15 H 4.215286 3.746906 1.073938 2.420634 0.000000 16 H 3.706578 2.544453 1.072418 3.040664 1.822222 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): 4.6936032 3.2747377 2.1925659 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 226.2221416593 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=4687208. SCF Done: E(RHF) = -231.684122853 A.U. after 10 cycles Convg = 0.5584D-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. 21 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= 1.02D-14 1.68D-08. Inverted reduced A of dimension 312 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 -0.000509460 0.001212114 -0.001129205 2 6 0.002004162 -0.000449845 -0.000253931 3 1 -0.000059645 0.000045295 -0.000300695 4 1 -0.000172883 0.000259738 -0.000072834 5 6 0.006947417 -0.000690456 -0.000174677 6 1 0.000095275 -0.000195394 -0.000016840 7 1 0.000823327 -0.000276900 -0.000026984 8 1 0.000667196 0.000094981 -0.000017686 9 6 0.000509450 0.001212262 0.001129402 10 6 -0.002003802 -0.000449561 0.000253539 11 1 0.000059634 0.000045304 0.000300747 12 1 0.000172885 0.000259791 0.000072843 13 6 -0.006947784 -0.000690148 0.000174846 14 1 -0.000095134 -0.000195349 0.000016750 15 1 -0.000823324 -0.000276800 0.000026971 16 1 -0.000667315 0.000094969 0.000017754 ------------------------------------------------------------------- Cartesian Forces: Max 0.006947784 RMS 0.001548105 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 = 0.31419 NET REACTION COORDINATE UP TO THIS POINT = 5.96745 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.744667 -1.193344 -0.241323 2 6 0 1.474287 0.015771 0.286768 3 1 0 1.222653 -2.103850 0.103626 4 1 0 0.760346 -1.200361 -1.325135 5 6 0 1.500086 1.179948 -0.327031 6 1 0 1.933239 -0.089349 1.254526 7 1 0 1.978239 2.039508 0.103967 8 1 0 1.039173 1.324294 -1.284768 9 6 0 -0.744746 -1.193306 0.241317 10 6 0 -1.474300 0.015856 -0.286759 11 1 0 -1.222781 -2.103782 -0.103644 12 1 0 -0.760425 -1.200337 1.325129 13 6 0 -1.499994 1.180041 0.327029 14 1 0 -1.933296 -0.089241 -1.254499 15 1 0 -1.978104 2.039629 -0.103961 16 1 0 -1.039038 1.324366 1.284748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507708 0.000000 3 H 1.084657 2.142348 0.000000 4 H 1.083948 2.141709 1.752535 0.000000 5 C 2.492091 1.316329 3.323517 2.685013 0.000000 6 H 2.206597 1.076217 2.426462 3.043793 2.073659 7 H 3.477392 2.093536 4.211689 3.744642 1.073887 8 H 2.741170 2.090761 3.703171 2.540326 1.072630 9 C 1.565660 2.527457 2.172258 2.172354 3.315814 10 C 2.527458 3.003847 3.452406 2.747918 3.194323 11 H 2.172258 3.452405 2.454202 2.498200 4.271626 12 H 2.172354 2.747917 2.498199 3.055592 3.674955 13 C 3.315794 3.194291 4.271611 3.674928 3.070549 14 H 3.068722 3.741410 3.982859 2.914667 3.776128 15 H 4.229003 4.020904 5.239881 4.414511 3.589793 16 H 3.442290 3.004195 4.273518 4.052594 3.010953 6 7 8 9 10 6 H 0.000000 7 H 2.420298 0.000000 8 H 3.040683 1.822624 0.000000 9 C 3.068700 4.229019 3.442326 0.000000 10 C 3.741383 4.020927 3.004260 1.507709 0.000000 11 H 3.982842 5.239893 4.273546 1.084657 2.142348 12 H 2.914636 4.414534 4.052638 1.083948 2.141711 13 C 3.776068 3.589783 3.010991 2.492093 1.316330 14 H 4.609262 4.655868 3.291590 2.206598 1.076217 15 H 4.655817 3.961803 3.318127 3.477393 2.093536 16 H 3.291494 3.318076 3.304749 2.741173 2.090762 11 12 13 14 15 11 H 0.000000 12 H 1.752534 0.000000 13 C 3.323525 2.685027 0.000000 14 H 2.426453 3.043787 2.073658 0.000000 15 H 4.211694 3.744652 1.073887 2.420296 0.000000 16 H 3.703186 2.540351 1.072630 3.040683 1.822624 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): 4.7154994 3.2133564 2.1706534 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 225.7504775974 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=4687208. SCF Done: E(RHF) = -231.685153224 A.U. after 10 cycles Convg = 0.4771D-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= 6.74D-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. 21 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= 9.85D-15 1.62D-08. Inverted reduced A of dimension 312 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 -0.000472914 0.001115395 -0.001131369 2 6 0.001708514 -0.000402910 -0.000268265 3 1 -0.000057264 0.000049527 -0.000296646 4 1 -0.000169165 0.000248582 -0.000063297 5 6 0.006060526 -0.000668506 -0.000079137 6 1 0.000053137 -0.000171367 -0.000012599 7 1 0.000697311 -0.000247978 -0.000000007 8 1 0.000612271 0.000076825 -0.000014906 9 6 0.000472950 0.001115521 0.001131512 10 6 -0.001708229 -0.000402648 0.000267974 11 1 0.000057259 0.000049538 0.000296685 12 1 0.000169174 0.000248621 0.000063301 13 6 -0.006060853 -0.000668199 0.000079266 14 1 -0.000053029 -0.000171330 0.000012537 15 1 -0.000697319 -0.000247898 -0.000000003 16 1 -0.000612368 0.000076825 0.000014954 ------------------------------------------------------------------- Cartesian Forces: Max 0.006060853 RMS 0.001357616 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 = 0.31419 NET REACTION COORDINATE UP TO THIS POINT = 6.28164 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.742363 -1.188131 -0.246643 2 6 0 1.481733 0.013391 0.285752 3 1 0 1.220390 -2.102747 0.087555 4 1 0 0.750763 -1.186618 -1.330609 5 6 0 1.527308 1.177164 -0.327555 6 1 0 1.935775 -0.098773 1.255108 7 1 0 2.016673 2.029227 0.105623 8 1 0 1.071620 1.328552 -1.286927 9 6 0 -0.742441 -1.188093 0.246638 10 6 0 -1.481745 0.013477 -0.285744 11 1 0 -1.220519 -2.102678 -0.087571 12 1 0 -0.750841 -1.186593 1.330604 13 6 0 -1.527218 1.177259 0.327554 14 1 0 -1.935827 -0.098664 -1.255084 15 1 0 -2.016537 2.029351 -0.105617 16 1 0 -1.071490 1.328625 1.286910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507902 0.000000 3 H 1.084768 2.141407 0.000000 4 H 1.084000 2.141720 1.752436 0.000000 5 C 2.493453 1.316279 3.320291 2.682649 0.000000 6 H 2.205945 1.076283 2.427111 3.045258 2.073568 7 H 3.478412 2.093371 4.208040 3.742586 1.073840 8 H 2.743045 2.090732 3.699344 2.535930 1.072830 9 C 1.564598 2.528249 2.171314 2.171950 3.328047 10 C 2.528250 3.018081 3.452432 2.741544 3.226502 11 H 2.171314 3.452432 2.447183 2.504049 4.285500 12 H 2.171950 2.741544 2.504048 3.055629 3.677879 13 C 3.328028 3.226472 4.285485 3.677855 3.123987 14 H 3.062122 3.750527 3.972497 2.899502 3.805436 15 H 4.240709 4.056496 5.252547 4.415996 3.651618 16 H 3.460623 3.041563 4.297148 4.061830 3.063199 6 7 8 9 10 6 H 0.000000 7 H 2.419968 0.000000 8 H 3.040718 1.822982 0.000000 9 C 3.062102 4.240724 3.460656 0.000000 10 C 3.750503 4.056519 3.041622 1.507903 0.000000 11 H 3.972482 5.252559 4.297174 1.084767 2.141407 12 H 2.899475 4.416017 4.061870 1.084000 2.141721 13 C 3.805382 3.651611 3.063233 2.493453 1.316279 14 H 4.614149 4.690596 3.329068 2.205946 1.076283 15 H 4.690550 4.038738 3.379842 3.478413 2.093370 16 H 3.328982 3.379798 3.349262 2.743047 2.090733 11 12 13 14 15 11 H 0.000000 12 H 1.752435 0.000000 13 C 3.320298 2.682660 0.000000 14 H 2.427103 3.045253 2.073567 0.000000 15 H 4.208045 3.742595 1.073840 2.419967 0.000000 16 H 3.699358 2.535950 1.072830 3.040718 1.822982 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): 4.7386435 3.1542843 2.1495319 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 225.3021559308 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=4687208. SCF Done: E(RHF) = -231.686058746 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. 21 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= 9.61D-15 1.54D-08. Inverted reduced A of dimension 312 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 -0.000438509 0.001016179 -0.001100711 2 6 0.001440843 -0.000348772 -0.000274855 3 1 -0.000055864 0.000054400 -0.000286051 4 1 -0.000161443 0.000233983 -0.000050649 5 6 0.005279897 -0.000645808 -0.000016268 6 1 0.000019130 -0.000147596 -0.000011458 7 1 0.000590801 -0.000222538 0.000017892 8 1 0.000559595 0.000059761 -0.000010417 9 6 0.000438572 0.001016286 0.001100814 10 6 -0.001440615 -0.000348533 0.000274640 11 1 0.000055862 0.000054411 0.000286082 12 1 0.000161456 0.000234012 0.000050649 13 6 -0.005280187 -0.000645514 0.000016366 14 1 -0.000019046 -0.000147566 0.000011416 15 1 -0.000590817 -0.000222475 -0.000017900 16 1 -0.000559676 0.000059770 0.000010449 ------------------------------------------------------------------- Cartesian Forces: Max 0.005280187 RMS 0.001188746 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 = 0.31420 NET REACTION COORDINATE UP TO THIS POINT = 6.59584 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.739927 -1.182710 -0.252430 2 6 0 1.488842 0.010966 0.284597 3 1 0 1.218092 -2.101500 0.070262 4 1 0 0.740425 -1.172025 -1.336423 5 6 0 1.554339 1.174170 -0.327878 6 1 0 1.936807 -0.108106 1.256030 7 1 0 2.053924 2.018723 0.108227 8 1 0 1.105165 1.332503 -1.289406 9 6 0 -0.740005 -1.182671 0.252425 10 6 0 -1.488852 0.011053 -0.284590 11 1 0 -1.218221 -2.101431 -0.070276 12 1 0 -0.740502 -1.171998 1.336418 13 6 0 -1.554251 1.174266 0.327877 14 1 0 -1.936854 -0.107995 -1.256010 15 1 0 -2.053789 2.018851 -0.108221 16 1 0 -1.105039 1.332576 1.289391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508023 0.000000 3 H 1.084871 2.140504 0.000000 4 H 1.084046 2.141799 1.752384 0.000000 5 C 2.494763 1.316229 3.316864 2.680345 0.000000 6 H 2.205164 1.076352 2.428213 3.046978 2.073470 7 H 3.479344 2.093206 4.204318 3.740745 1.073798 8 H 2.744998 2.090730 3.695108 2.531384 1.073016 9 C 1.563674 2.528549 2.170615 2.171687 3.339980 10 C 2.528550 3.031606 3.452006 2.734173 3.258179 11 H 2.170615 3.452006 2.440363 2.510621 4.299187 12 H 2.171686 2.734173 2.510620 3.055687 3.679766 13 C 3.339962 3.258152 4.299174 3.679744 3.177003 14 H 3.054070 3.758060 3.960649 2.882091 3.833250 15 H 4.251545 4.090982 5.264442 4.415631 3.712186 16 H 3.479623 3.079689 4.321584 4.071077 3.116560 6 7 8 9 10 6 H 0.000000 7 H 2.419622 0.000000 8 H 3.040761 1.823299 0.000000 9 C 3.054053 4.251559 3.479654 0.000000 10 C 3.758039 4.091003 3.079742 1.508024 0.000000 11 H 3.960636 5.264453 4.321608 1.084871 2.140505 12 H 2.882067 4.415650 4.071113 1.084046 2.141800 13 C 3.833202 3.712180 3.116591 2.494763 1.316229 14 H 4.616882 4.723387 3.366011 2.205165 1.076352 15 H 4.723345 4.113411 3.441694 3.479344 2.093206 16 H 3.365933 3.441656 3.396351 2.744999 2.090731 11 12 13 14 15 11 H 0.000000 12 H 1.752384 0.000000 13 C 3.316871 2.680354 0.000000 14 H 2.428206 3.046973 2.073470 0.000000 15 H 4.204323 3.740752 1.073798 2.419621 0.000000 16 H 3.695120 2.531401 1.073016 3.040761 1.823299 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): 4.7630216 3.0974307 2.1291744 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 224.8765692418 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=4687208. DSYEVD returned Info= 149 IAlg= 4 N= 74 NDim= 74 NE2= 12346391 trying DSYEV. SCF Done: E(RHF) = -231.686853274 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. 22 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= 9.40D-15 1.48D-08. Inverted reduced A of dimension 313 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 -0.000402029 0.000917327 -0.001038337 2 6 0.001208119 -0.000289039 -0.000273781 3 1 -0.000055086 0.000059158 -0.000268822 4 1 -0.000149706 0.000216047 -0.000036093 5 6 0.004591619 -0.000622985 0.000018865 6 1 -0.000006437 -0.000124234 -0.000012793 7 1 0.000500625 -0.000200198 0.000027747 8 1 0.000508638 0.000043576 -0.000004814 9 6 0.000402105 0.000917417 0.001038413 10 6 -0.001207934 -0.000288823 0.000273622 11 1 0.000055086 0.000059169 0.000268846 12 1 0.000149720 0.000216068 0.000036092 13 6 -0.004591874 -0.000622714 -0.000018790 14 1 0.000006504 -0.000124209 0.000012766 15 1 -0.000500643 -0.000200148 -0.000027753 16 1 -0.000508706 0.000043589 0.000004834 ------------------------------------------------------------------- Cartesian Forces: Max 0.004591874 RMS 0.001038601 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 = 0.31420 NET REACTION COORDINATE UP TO THIS POINT = 6.91004 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.737384 -1.177105 -0.258541 2 6 0 1.495615 0.008551 0.283324 3 1 0 1.215724 -2.100060 0.052102 4 1 0 0.729557 -1.156783 -1.342410 5 6 0 1.581214 1.170945 -0.328096 6 1 0 1.936477 -0.117201 1.257240 7 1 0 2.090179 2.007994 0.111525 8 1 0 1.139694 1.336040 -1.292219 9 6 0 -0.737461 -1.177066 0.258537 10 6 0 -1.495625 0.008638 -0.283318 11 1 0 -1.215854 -2.099990 -0.052115 12 1 0 -0.729633 -1.156754 1.342406 13 6 0 -1.581128 1.171043 0.328095 14 1 0 -1.936520 -0.117089 -1.257222 15 1 0 -2.090044 2.008125 -0.111519 16 1 0 -1.139572 1.336115 1.292206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508082 0.000000 3 H 1.084967 2.139635 0.000000 4 H 1.084088 2.141929 1.752368 0.000000 5 C 2.496042 1.316177 3.313246 2.678147 0.000000 6 H 2.204272 1.076423 2.429727 3.048863 2.073360 7 H 3.480210 2.093035 4.200513 3.739122 1.073761 8 H 2.747042 2.090751 3.690495 2.526835 1.073187 9 C 1.562862 2.528425 2.170130 2.171540 3.351648 10 C 2.528424 3.044438 3.451163 2.726045 3.289362 11 H 2.170130 3.451163 2.433810 2.517762 4.312629 12 H 2.171540 2.726045 2.517762 3.055728 3.680866 13 C 3.351632 3.289338 4.312617 3.680846 3.229705 14 H 3.044792 3.764123 3.947549 2.862899 3.859632 15 H 4.261649 4.124458 5.275610 4.413829 3.771726 16 H 3.499150 3.118410 4.346559 4.080366 3.171015 6 7 8 9 10 6 H 0.000000 7 H 2.419244 0.000000 8 H 3.040808 1.823579 0.000000 9 C 3.044777 4.261662 3.499179 0.000000 10 C 3.764104 4.124477 3.118458 1.508083 0.000000 11 H 3.947537 5.275620 4.346581 1.084967 2.139636 12 H 2.862878 4.413847 4.080398 1.084088 2.141929 13 C 3.859589 3.771721 3.171042 2.496042 1.316177 14 H 4.617643 4.754340 3.402337 2.204273 1.076423 15 H 4.754302 4.186169 3.503849 3.480210 2.093035 16 H 3.402268 3.503815 3.445911 2.747042 2.090752 11 12 13 14 15 11 H 0.000000 12 H 1.752367 0.000000 13 C 3.313253 2.678154 0.000000 14 H 2.429721 3.048860 2.073359 0.000000 15 H 4.200518 3.739128 1.073761 2.419244 0.000000 16 H 3.690506 2.526849 1.073187 3.040808 1.823579 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): 4.7886666 3.0425844 2.1094982 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 224.4717104716 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=4687208. SCF Done: E(RHF) = -231.687548260 A.U. after 9 cycles Convg = 0.5266D-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. 22 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= 9.24D-15 1.48D-08. Inverted reduced A of dimension 313 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 -0.000361323 0.000820649 -0.000947824 2 6 0.001011576 -0.000225305 -0.000265276 3 1 -0.000054337 0.000062987 -0.000245456 4 1 -0.000134369 0.000195204 -0.000021140 5 6 0.003982624 -0.000600208 0.000030968 6 1 -0.000023979 -0.000101423 -0.000015695 7 1 0.000424032 -0.000180394 0.000030838 8 1 0.000458990 0.000028185 0.000001126 9 6 0.000361402 0.000820725 0.000947880 10 6 -0.001011425 -0.000225113 0.000265157 11 1 0.000054339 0.000062997 0.000245474 12 1 0.000134383 0.000195219 0.000021137 13 6 -0.003982847 -0.000599966 -0.000030912 14 1 0.000024032 -0.000101402 0.000015679 15 1 -0.000424051 -0.000180354 -0.000030843 16 1 -0.000459048 0.000028199 -0.000001114 ------------------------------------------------------------------- Cartesian Forces: Max 0.003982847 RMS 0.000904380 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 = 0.31421 NET REACTION COORDINATE UP TO THIS POINT = 7.22425 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.734776 -1.171336 -0.264809 2 6 0 1.502093 0.006207 0.281964 3 1 0 1.213254 -2.098379 0.033510 4 1 0 0.718444 -1.141130 -1.348387 5 6 0 1.607990 1.167460 -0.328324 6 1 0 1.934981 -0.125891 1.258691 7 1 0 2.125653 1.997036 0.115207 8 1 0 1.175103 1.339030 -1.295399 9 6 0 -0.734853 -1.171296 0.264804 10 6 0 -1.502102 0.006296 -0.281959 11 1 0 -1.213384 -2.098309 -0.033522 12 1 0 -0.718519 -1.141100 1.348383 13 6 0 -1.607905 1.167561 0.328324 14 1 0 -1.935021 -0.125778 -1.258676 15 1 0 -2.125519 1.997170 -0.115201 16 1 0 -1.174985 1.339107 1.295389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508092 0.000000 3 H 1.085055 2.138793 0.000000 4 H 1.084123 2.142086 1.752371 0.000000 5 C 2.497299 1.316122 3.309448 2.676081 0.000000 6 H 2.203293 1.076493 2.431598 3.050825 2.073233 7 H 3.481025 2.092854 4.196614 3.737704 1.073727 8 H 2.749171 2.090793 3.685544 2.522407 1.073342 9 C 1.562145 2.527990 2.169815 2.171490 3.363108 10 C 2.527989 3.056664 3.449976 2.717476 3.320109 11 H 2.169815 3.449976 2.427563 2.525277 4.325773 12 H 2.171490 2.717477 2.525276 3.055722 3.681500 13 C 3.363093 3.320087 4.325761 3.681482 3.282250 14 H 3.034596 3.768918 3.933514 2.842510 3.884706 15 H 4.271194 4.157072 5.286118 4.411100 3.830526 16 H 3.519051 3.157594 4.371765 4.089768 3.226585 6 7 8 9 10 6 H 0.000000 7 H 2.418829 0.000000 8 H 3.040853 1.823823 0.000000 9 C 3.034583 4.271206 3.519077 0.000000 10 C 3.768901 4.157089 3.157636 1.508093 0.000000 11 H 3.933504 5.286127 4.371785 1.085055 2.138794 12 H 2.842491 4.411115 4.089796 1.084123 2.142087 13 C 3.884667 3.830522 3.226609 2.497299 1.316122 14 H 4.616714 4.783614 3.438005 2.203294 1.076493 15 H 4.783579 4.257411 3.566528 3.481025 2.092854 16 H 3.437943 3.566498 3.497870 2.749171 2.090794 11 12 13 14 15 11 H 0.000000 12 H 1.752371 0.000000 13 C 3.309454 2.676087 0.000000 14 H 2.431592 3.050822 2.073233 0.000000 15 H 4.196619 3.737709 1.073727 2.418828 0.000000 16 H 3.685554 2.522419 1.073342 3.040853 1.823822 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): 4.8156516 2.9894475 2.0903791 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 224.0844542535 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=4687208. SCF Done: E(RHF) = -231.688153149 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. 22 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= 9.12D-15 1.50D-08. Inverted reduced A of dimension 313 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 -0.000315896 0.000727249 -0.000835174 2 6 0.000848150 -0.000159062 -0.000249952 3 1 -0.000052973 0.000065122 -0.000217043 4 1 -0.000116265 0.000172164 -0.000007329 5 6 0.003441033 -0.000577537 0.000024713 6 1 -0.000034660 -0.000079281 -0.000019146 7 1 0.000358527 -0.000162457 0.000028691 8 1 0.000410638 0.000013537 0.000006591 9 6 0.000315972 0.000727312 0.000835218 10 6 -0.000848025 -0.000158891 0.000249863 11 1 0.000052976 0.000065131 0.000217057 12 1 0.000116278 0.000172176 0.000007326 13 6 -0.003441225 -0.000577327 -0.000024670 14 1 0.000034703 -0.000079264 0.000019138 15 1 -0.000358545 -0.000162425 -0.000028695 16 1 -0.000410688 0.000013550 -0.000006586 ------------------------------------------------------------------- Cartesian Forces: Max 0.003441225 RMS 0.000783649 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 = 0.31422 NET REACTION COORDINATE UP TO THIS POINT = 7.53847 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.732161 -1.165422 -0.271044 2 6 0 1.508328 0.004007 0.280563 3 1 0 1.210661 -2.096416 0.014975 4 1 0 0.707406 -1.125330 -1.354171 5 6 0 1.634740 1.163680 -0.328701 6 1 0 1.932514 -0.133973 1.260366 7 1 0 2.160560 1.985852 0.118929 8 1 0 1.211323 1.341300 -1.299027 9 6 0 -0.732237 -1.165381 0.271040 10 6 0 -1.508336 0.004097 -0.280559 11 1 0 -1.210791 -2.096346 -0.014986 12 1 0 -0.707479 -1.125300 1.354167 13 6 0 -1.634656 1.163782 0.328701 14 1 0 -1.932550 -0.133859 -1.260353 15 1 0 -2.160428 1.985988 -0.118923 16 1 0 -1.211209 1.341378 1.299018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508068 0.000000 3 H 1.085136 2.137970 0.000000 4 H 1.084151 2.142250 1.752380 0.000000 5 C 2.498537 1.316064 3.305478 2.674155 0.000000 6 H 2.202261 1.076563 2.433773 3.052783 2.073091 7 H 3.481800 2.092664 4.192615 3.736460 1.073697 8 H 2.751363 2.090853 3.680284 2.518182 1.073482 9 C 1.561511 2.527388 2.169619 2.171517 3.374433 10 C 2.527388 3.068407 3.448541 2.708830 3.350504 11 H 2.169619 3.448541 2.421637 2.532936 4.338575 12 H 2.171517 2.708830 2.532936 3.055650 3.682046 13 C 3.374420 3.350484 4.338565 3.682031 3.334836 14 H 3.023828 3.772674 3.918911 2.821557 3.908598 15 H 4.280373 4.188987 5.296054 4.408017 3.888894 16 H 3.539185 3.197139 4.396891 4.099408 3.283363 6 7 8 9 10 6 H 0.000000 7 H 2.418376 0.000000 8 H 3.040895 1.824033 0.000000 9 C 3.023817 4.280383 3.539207 0.000000 10 C 3.772660 4.189002 3.197176 1.508068 0.000000 11 H 3.918902 5.296062 4.396909 1.085136 2.137971 12 H 2.821541 4.408030 4.099433 1.084151 2.142250 13 C 3.908564 3.888891 3.283384 2.498537 1.316064 14 H 4.614407 4.811356 3.472971 2.202262 1.076563 15 H 4.811325 4.327530 3.630011 3.481800 2.092664 16 H 3.472917 3.629984 3.552253 2.751363 2.090854 11 12 13 14 15 11 H 0.000000 12 H 1.752379 0.000000 13 C 3.305483 2.674160 0.000000 14 H 2.433769 3.052781 2.073091 0.000000 15 H 4.192619 3.736464 1.073697 2.418376 0.000000 16 H 3.680292 2.518191 1.073482 3.040895 1.824033 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): 4.8440743 2.9376889 2.0716746 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 223.7110792785 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=4687208. SCF Done: E(RHF) = -231.688675930 A.U. after 9 cycles Convg = 0.5286D-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. 20 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= 9.10D-15 1.53D-08. Inverted reduced A of dimension 311 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 -0.000266753 0.000637741 -0.000708156 2 6 0.000711893 -0.000091641 -0.000228862 3 1 -0.000050425 0.000065005 -0.000185166 4 1 -0.000096536 0.000147862 0.000004019 5 6 0.002956594 -0.000555164 0.000004784 6 1 -0.000040191 -0.000057882 -0.000022326 7 1 0.000301993 -0.000145711 0.000022964 8 1 0.000363946 -0.000000435 0.000011020 9 6 0.000266821 0.000637793 0.000708190 10 6 -0.000711789 -0.000091490 0.000228796 11 1 0.000050428 0.000065013 0.000185178 12 1 0.000096547 0.000147871 -0.000004023 13 6 -0.002956758 -0.000554987 -0.000004752 14 1 0.000040227 -0.000057867 0.000022323 15 1 -0.000302010 -0.000145686 -0.000022967 16 1 -0.000363989 -0.000000423 -0.000011020 ------------------------------------------------------------------- Cartesian Forces: Max 0.002956758 RMS 0.000674544 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 = 0.31422 NET REACTION COORDINATE UP TO THIS POINT = 7.85269 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.729609 -1.159386 -0.277052 2 6 0 1.514363 0.002037 0.279177 3 1 0 1.207948 -2.094137 -0.002984 4 1 0 0.696786 -1.109667 -1.359587 5 6 0 1.661542 1.159557 -0.329391 6 1 0 1.929202 -0.141195 1.262298 7 1 0 2.195079 1.974458 0.122318 8 1 0 1.248345 1.342621 -1.303243 9 6 0 -0.729685 -1.159345 0.277048 10 6 0 -1.514370 0.002128 -0.279174 11 1 0 -1.208078 -2.094066 0.002975 12 1 0 -0.696859 -1.109635 1.359584 13 6 0 -1.661460 1.159661 0.329392 14 1 0 -1.929235 -0.141080 -1.262287 15 1 0 -2.194948 1.974596 -0.122312 16 1 0 -1.248235 1.342701 1.303236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508023 0.000000 3 H 1.085210 2.137160 0.000000 4 H 1.084174 2.142397 1.752381 0.000000 5 C 2.499747 1.316005 3.301336 2.672347 0.000000 6 H 2.201212 1.076630 2.436212 3.054680 2.072938 7 H 3.482539 2.092468 4.188507 3.735338 1.073669 8 H 2.753578 2.090929 3.674726 2.514181 1.073607 9 C 1.560950 2.526769 2.169487 2.171604 3.385711 10 C 2.526769 3.079769 3.446973 2.700480 3.380618 11 H 2.169487 3.446973 2.416034 2.540498 4.351006 12 H 2.171604 2.700480 2.540497 3.055510 3.682923 13 C 3.385700 3.380601 4.350998 3.682910 3.387674 14 H 3.012820 3.775574 3.904125 2.800646 3.931365 15 H 4.289385 4.220328 5.305519 4.405185 3.947111 16 H 3.559441 3.236977 4.421641 4.109483 3.341529 6 7 8 9 10 6 H 0.000000 7 H 2.417898 0.000000 8 H 3.040933 1.824211 0.000000 9 C 3.012810 4.289394 3.559460 0.000000 10 C 3.775561 4.220342 3.237010 1.508023 0.000000 11 H 3.904117 5.305527 4.421656 1.085210 2.137160 12 H 2.800631 4.405197 4.109504 1.084174 2.142398 13 C 3.931335 3.947108 3.341547 2.499747 1.316005 14 H 4.610972 4.837623 3.507144 2.201213 1.076630 15 H 4.837596 4.396838 3.694626 3.482539 2.092468 16 H 3.507097 3.694603 3.609245 2.753578 2.090929 11 12 13 14 15 11 H 0.000000 12 H 1.752381 0.000000 13 C 3.301340 2.672351 0.000000 14 H 2.436208 3.054678 2.072938 0.000000 15 H 4.188511 3.735341 1.073669 2.417898 0.000000 16 H 3.674733 2.514189 1.073607 3.040933 1.824211 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): 4.8740350 2.8870050 2.0532542 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 223.3479497824 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=4687208. SCF Done: E(RHF) = -231.689123748 A.U. after 9 cycles Convg = 0.6691D-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 1.37D-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 4.24D-06. 20 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= 9.06D-15 1.55D-08. Inverted reduced A of dimension 311 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 -0.000215952 0.000552459 -0.000575402 2 6 0.000595779 -0.000024124 -0.000203557 3 1 -0.000046321 0.000062360 -0.000151699 4 1 -0.000076477 0.000123313 0.000011999 5 6 0.002521107 -0.000533596 -0.000024095 6 1 -0.000042553 -0.000037227 -0.000024880 7 1 0.000252765 -0.000129540 0.000015329 8 1 0.000319611 -0.000013832 0.000014297 9 6 0.000216012 0.000552502 0.000575430 10 6 -0.000595692 -0.000023991 0.000203507 11 1 0.000046324 0.000062367 0.000151708 12 1 0.000076487 0.000123319 -0.000012003 13 6 -0.002521245 -0.000533451 0.000024118 14 1 0.000042584 -0.000037214 0.000024882 15 1 -0.000252780 -0.000129520 -0.000015332 16 1 -0.000319649 -0.000013823 -0.000014302 ------------------------------------------------------------------- Cartesian Forces: Max 0.002521245 RMS 0.000575868 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 = 0.31421 NET REACTION COORDINATE UP TO THIS POINT = 8.16690 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.727198 -1.153262 -0.282634 2 6 0 1.520199 0.000403 0.277879 3 1 0 1.205153 -2.091519 -0.019832 4 1 0 0.686939 -1.094441 -1.364479 5 6 0 1.688462 1.155037 -0.330584 6 1 0 1.925038 -0.147227 1.264583 7 1 0 2.229307 1.962901 0.124992 8 1 0 1.286234 1.342694 -1.308272 9 6 0 -0.727273 -1.153221 0.282630 10 6 0 -1.520206 0.000496 -0.277876 11 1 0 -1.205284 -2.091448 0.019823 12 1 0 -0.687010 -1.094408 1.364476 13 6 0 -1.688381 1.155143 0.330585 14 1 0 -1.925068 -0.147111 -1.264574 15 1 0 -2.229178 1.963042 -0.124986 16 1 0 -1.286127 1.342777 1.308266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507969 0.000000 3 H 1.085280 2.136358 0.000000 4 H 1.084191 2.142510 1.752366 0.000000 5 C 2.500914 1.315948 3.297011 2.670607 0.000000 6 H 2.200183 1.076696 2.438899 3.056480 2.072780 7 H 3.483240 2.092273 4.184279 3.734269 1.073642 8 H 2.755767 2.091019 3.668852 2.510367 1.073721 9 C 1.560452 2.526263 2.169369 2.171732 3.397037 10 C 2.526263 3.090781 3.445387 2.692783 3.410468 11 H 2.169369 3.445388 2.410764 2.547709 4.363051 12 H 2.171732 2.692783 2.547709 3.055313 3.684576 13 C 3.397028 3.410453 4.363044 3.684565 3.440961 14 H 3.001843 3.777669 3.889523 2.780287 3.952913 15 H 4.298414 4.251127 5.314617 4.403213 4.005377 16 H 3.579756 3.277061 4.445752 4.120266 3.401361 6 7 8 9 10 6 H 0.000000 7 H 2.417414 0.000000 8 H 3.040973 1.824359 0.000000 9 C 3.001834 4.298422 3.579772 0.000000 10 C 3.777658 4.251139 3.277089 1.507969 0.000000 11 H 3.889517 5.314624 4.445765 1.085280 2.136358 12 H 2.780275 4.403223 4.120284 1.084191 2.142510 13 C 3.952887 4.005374 3.401376 2.500914 1.315948 14 H 4.606511 4.862291 3.540323 2.200184 1.076696 15 H 4.862267 4.465487 3.760733 3.483240 2.092273 16 H 3.540282 3.760714 3.669238 2.755767 2.091019 11 12 13 14 15 11 H 0.000000 12 H 1.752366 0.000000 13 C 3.297015 2.670610 0.000000 14 H 2.438895 3.056479 2.072780 0.000000 15 H 4.184282 3.734272 1.073642 2.417414 0.000000 16 H 3.668859 2.510373 1.073721 3.040973 1.824359 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): 4.9056063 2.8371809 2.0350298 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 222.9922310429 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=4687208. SCF Done: E(RHF) = -231.689503446 A.U. after 9 cycles Convg = 0.7963D-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. 20 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= 9.05D-15 1.58D-08. Inverted reduced A of dimension 311 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 -0.000166188 0.000471691 -0.000445241 2 6 0.000493481 0.000042822 -0.000176136 3 1 -0.000040544 0.000057180 -0.000118520 4 1 -0.000057360 0.000099473 0.000016192 5 6 0.002128687 -0.000513730 -0.000057295 6 1 -0.000043650 -0.000017256 -0.000027103 7 1 0.000209681 -0.000113493 0.000007315 8 1 0.000278559 -0.000026846 0.000017017 9 6 0.000166239 0.000471727 0.000445264 10 6 -0.000493408 0.000042939 0.000176100 11 1 0.000040547 0.000057186 0.000118527 12 1 0.000057368 0.000099478 -0.000016195 13 6 -0.002128803 -0.000513613 0.000057310 14 1 0.000043676 -0.000017244 0.000027109 15 1 -0.000209694 -0.000113476 -0.000007318 16 1 -0.000278592 -0.000026838 -0.000017026 ------------------------------------------------------------------- Cartesian Forces: Max 0.002128803 RMS 0.000487096 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 = 0.31419 NET REACTION COORDINATE UP TO THIS POINT = 8.48108 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.725011 -1.147102 -0.287593 2 6 0 1.525775 -0.000763 0.276751 3 1 0 1.202358 -2.088548 -0.035011 4 1 0 0.678219 -1.079986 -1.368708 5 6 0 1.715533 1.150056 -0.332497 6 1 0 1.919827 -0.151639 1.267393 7 1 0 2.263227 1.951269 0.126565 8 1 0 1.325135 1.341138 -1.314423 9 6 0 -0.725085 -1.147060 0.287590 10 6 0 -1.525780 -0.000670 -0.276749 11 1 0 -1.202489 -2.088477 0.035004 12 1 0 -0.678289 -1.079952 1.368705 13 6 0 -1.715454 1.150164 0.332498 14 1 0 -1.919854 -0.151523 -1.267385 15 1 0 -2.263099 1.951413 -0.126560 16 1 0 -1.325031 1.341222 1.314419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507912 0.000000 3 H 1.085348 2.135566 0.000000 4 H 1.084206 2.142571 1.752332 0.000000 5 C 2.502016 1.315894 3.292477 2.668865 0.000000 6 H 2.199207 1.076760 2.441851 3.058177 2.072630 7 H 3.483897 2.092086 4.179914 3.733176 1.073615 8 H 2.757873 2.091122 3.662610 2.506648 1.073826 9 C 1.560005 2.525962 2.169219 2.171886 3.408500 10 C 2.525962 3.101346 3.443894 2.686058 3.439969 11 H 2.169219 3.443895 2.405865 2.554314 4.374700 12 H 2.171885 2.686058 2.554314 3.055086 3.687467 13 C 3.408491 3.439957 4.374694 3.687457 3.494838 14 H 2.991067 3.778815 3.875438 2.760851 3.972929 15 H 4.307613 4.281263 5.323444 4.402688 4.063754 16 H 3.600122 3.317344 4.469003 4.132122 3.463222 6 7 8 9 10 6 H 0.000000 7 H 2.416948 0.000000 8 H 3.041022 1.824479 0.000000 9 C 2.991060 4.307619 3.600136 0.000000 10 C 3.778806 4.281274 3.317368 1.507912 0.000000 11 H 3.875433 5.323450 4.469014 1.085347 2.135566 12 H 2.760840 4.402696 4.132138 1.084206 2.142571 13 C 3.972907 4.063752 3.463236 2.502016 1.315894 14 H 4.600897 4.884977 3.572143 2.199208 1.076760 15 H 4.884957 4.533399 3.828692 3.483897 2.092086 16 H 3.572108 3.828675 3.732853 2.757872 2.091122 11 12 13 14 15 11 H 0.000000 12 H 1.752332 0.000000 13 C 3.292481 2.668868 0.000000 14 H 2.441848 3.058176 2.072630 0.000000 15 H 4.179917 3.733178 1.073615 2.416948 0.000000 16 H 3.662616 2.506653 1.073826 3.041022 1.824479 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): 4.9387954 2.7881444 2.0169825 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 222.6425327887 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=4687208. SCF Done: E(RHF) = -231.689821988 A.U. after 9 cycles Convg = 0.9675D-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. 20 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= 9.08D-15 1.61D-08. Inverted reduced A of dimension 311 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 -0.000120138 0.000395843 -0.000324710 2 6 0.000400960 0.000108937 -0.000149012 3 1 -0.000033260 0.000049712 -0.000087274 4 1 -0.000040243 0.000077137 0.000016692 5 6 0.001775763 -0.000496951 -0.000090468 6 1 -0.000045023 0.000002211 -0.000030146 7 1 0.000172139 -0.000097248 0.000000185 8 1 0.000241778 -0.000039770 0.000020596 9 6 0.000120180 0.000395872 0.000324729 10 6 -0.000400899 0.000109040 0.000148986 11 1 0.000033263 0.000049717 0.000087280 12 1 0.000040249 0.000077141 -0.000016695 13 6 -0.001775860 -0.000496862 0.000090477 14 1 0.000045046 0.000002222 0.000030155 15 1 -0.000172150 -0.000097235 -0.000000187 16 1 -0.000241807 -0.000039765 -0.000020608 ------------------------------------------------------------------- Cartesian Forces: Max 0.001775860 RMS 0.000408328 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 = 0.31415 NET REACTION COORDINATE UP TO THIS POINT = 8.79524 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.723132 -1.140987 -0.291736 2 6 0 1.530943 -0.001300 0.275885 3 1 0 1.199689 -2.085224 -0.047942 4 1 0 0.670982 -1.066685 -1.372151 5 6 0 1.742730 1.144548 -0.335366 6 1 0 1.913173 -0.153887 1.270956 7 1 0 2.296669 1.939703 0.126660 8 1 0 1.365254 1.337478 -1.322083 9 6 0 -0.723206 -1.140944 0.291733 10 6 0 -1.530947 -0.001206 -0.275883 11 1 0 -1.199820 -2.085152 0.047935 12 1 0 -0.671051 -1.066651 1.372148 13 6 0 -1.742653 1.144658 0.335368 14 1 0 -1.913197 -0.153770 -1.270950 15 1 0 -2.296542 1.939849 -0.126655 16 1 0 -1.365153 1.337565 1.322080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507858 0.000000 3 H 1.085415 2.134791 0.000000 4 H 1.084222 2.142568 1.752279 0.000000 5 C 2.503029 1.315846 3.287695 2.667043 0.000000 6 H 2.198311 1.076824 2.445121 3.059780 2.072500 7 H 3.484498 2.091913 4.175392 3.731979 1.073587 8 H 2.759841 2.091239 3.655918 2.502903 1.073927 9 C 1.559592 2.525911 2.169001 2.172045 3.420171 10 C 2.525910 3.111208 3.442595 2.680586 3.468898 11 H 2.169001 3.442595 2.401423 2.560042 4.385941 12 H 2.172045 2.680586 2.560041 3.054869 3.692065 13 C 3.420164 3.468888 4.385936 3.692058 3.549335 14 H 2.980552 3.778630 3.862166 2.742560 3.990833 15 H 4.317086 4.310422 5.332077 4.404169 4.122110 16 H 3.620574 3.357746 4.491198 4.145497 3.527510 6 7 8 9 10 6 H 0.000000 7 H 2.416527 0.000000 8 H 3.041092 1.824573 0.000000 9 C 2.980546 4.317092 3.620586 0.000000 10 C 3.778622 4.310431 3.357765 1.507858 0.000000 11 H 3.862161 5.332081 4.491208 1.085415 2.134791 12 H 2.742552 4.404176 4.145510 1.084222 2.142568 13 C 3.990815 4.122108 3.527521 2.503029 1.315846 14 H 4.593734 4.904989 3.602037 2.198311 1.076824 15 H 4.904972 4.600191 3.898801 3.484498 2.091913 16 H 3.602009 3.898787 3.800884 2.759841 2.091239 11 12 13 14 15 11 H 0.000000 12 H 1.752279 0.000000 13 C 3.287698 2.667045 0.000000 14 H 2.445118 3.059779 2.072500 0.000000 15 H 4.175394 3.731980 1.073587 2.416527 0.000000 16 H 3.655923 2.502906 1.073927 3.041092 1.824573 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): 4.9734992 2.7400094 1.9991824 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 222.2993748503 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=4687208. SCF Done: E(RHF) = -231.690086735 A.U. after 10 cycles Convg = 0.1962D-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. 21 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= 8.99D-15 1.62D-08. Inverted reduced A of dimension 312 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 -0.000080028 0.000325585 -0.000218827 2 6 0.000317352 0.000174229 -0.000124571 3 1 -0.000024922 0.000040443 -0.000059223 4 1 -0.000025834 0.000056911 0.000014101 5 6 0.001460833 -0.000484973 -0.000119901 6 1 -0.000047694 0.000021428 -0.000036117 7 1 0.000140008 -0.000080700 -0.000005256 8 1 0.000210214 -0.000053029 0.000027433 9 6 0.000080063 0.000325609 0.000218843 10 6 -0.000317300 0.000174319 0.000124554 11 1 0.000024924 0.000040447 0.000059227 12 1 0.000025839 0.000056914 -0.000014103 13 6 -0.001460912 -0.000484906 0.000119906 14 1 0.000047715 0.000021438 0.000036130 15 1 -0.000140017 -0.000080690 0.000005254 16 1 -0.000210240 -0.000053026 -0.000027449 ------------------------------------------------------------------- Cartesian Forces: Max 0.001460912 RMS 0.000340245 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 = 0.31409 NET REACTION COORDINATE UP TO THIS POINT = 9.10933 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.721645 -1.135035 -0.294868 2 6 0 1.535477 -0.001020 0.275367 3 1 0 1.197317 -2.081564 -0.058012 4 1 0 0.665576 -1.054992 -1.374695 5 6 0 1.769938 1.138454 -0.339428 6 1 0 1.904516 -0.153323 1.275522 7 1 0 2.329290 1.928407 0.124927 8 1 0 1.406780 1.331184 -1.331654 9 6 0 -0.721718 -1.134992 0.294865 10 6 0 -1.535481 -0.000925 -0.275366 11 1 0 -1.197447 -2.081491 0.058006 12 1 0 -0.665644 -1.054957 1.374692 13 6 0 -1.769862 1.138566 0.339430 14 1 0 -1.904537 -0.153205 -1.275518 15 1 0 -2.329165 1.928555 -0.124923 16 1 0 -1.406683 1.331273 1.331652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507807 0.000000 3 H 1.085486 2.134047 0.000000 4 H 1.084240 2.142496 1.752213 0.000000 5 C 2.503928 1.315806 3.282622 2.665070 0.000000 6 H 2.197513 1.076892 2.448787 3.061312 2.072405 7 H 3.485029 2.091760 4.170695 3.730614 1.073558 8 H 2.761624 2.091374 3.648682 2.499014 1.074030 9 C 1.559193 2.526105 2.168690 2.172191 3.432089 10 C 2.526105 3.119951 3.441582 2.676609 3.496868 11 H 2.168690 3.441582 2.397573 2.564603 4.396746 12 H 2.172191 2.676609 2.564603 3.054714 3.698827 13 C 3.432084 3.496859 4.396742 3.698821 3.604307 14 H 2.970269 3.776520 3.849985 2.725535 4.005798 15 H 4.326882 4.338081 5.340562 4.408169 4.180061 16 H 3.641157 3.398095 4.512143 4.160869 3.594525 6 7 8 9 10 6 H 0.000000 7 H 2.416175 0.000000 8 H 3.041195 1.824645 0.000000 9 C 2.970264 4.326886 3.641166 0.000000 10 C 3.776514 4.338088 3.398111 1.507807 0.000000 11 H 3.849981 5.340565 4.512150 1.085486 2.134048 12 H 2.725528 4.408175 4.160879 1.084240 2.142496 13 C 4.005783 4.180060 3.594533 2.503928 1.315806 14 H 4.584397 4.921346 3.629240 2.197514 1.076892 15 H 4.921333 4.665150 3.971188 3.485029 2.091760 16 H 3.629217 3.971177 3.874115 2.761624 2.091374 11 12 13 14 15 11 H 0.000000 12 H 1.752213 0.000000 13 C 3.282624 2.665072 0.000000 14 H 2.448785 3.061311 2.072405 0.000000 15 H 4.170697 3.730615 1.073558 2.416175 0.000000 16 H 3.648686 2.499017 1.074030 3.041195 1.824645 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): 5.0094571 2.6931043 1.9817961 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 221.9653978985 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=4687208. SCF Done: E(RHF) = -231.690305577 A.U. after 10 cycles Convg = 0.2028D-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 1.43D-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. 21 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= 9.02D-15 1.62D-08. Inverted reduced A of dimension 312 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 -0.000047255 0.000261826 -0.000130505 2 6 0.000244738 0.000238307 -0.000104654 3 1 -0.000016324 0.000030236 -0.000035250 4 1 -0.000014415 0.000039260 0.000009611 5 6 0.001184007 -0.000479224 -0.000142924 6 1 -0.000052231 0.000040626 -0.000047980 7 1 0.000113327 -0.000064035 -0.000008809 8 1 0.000184698 -0.000067080 0.000040729 9 6 0.000047283 0.000261845 0.000130516 10 6 -0.000244695 0.000238386 0.000104644 11 1 0.000016326 0.000030239 0.000035253 12 1 0.000014418 0.000039263 -0.000009613 13 6 -0.001184071 -0.000479178 0.000142925 14 1 0.000052250 0.000040635 0.000047995 15 1 -0.000113335 -0.000064026 0.000008808 16 1 -0.000184721 -0.000067079 -0.000040747 ------------------------------------------------------------------- Cartesian Forces: Max 0.001184071 RMS 0.000283999 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 = 0.31402 NET REACTION COORDINATE UP TO THIS POINT = 9.42334 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.720626 -1.129397 -0.296816 2 6 0 1.539107 0.000269 0.275266 3 1 0 1.195433 -2.077606 -0.064633 4 1 0 0.662312 -1.045398 -1.376249 5 6 0 1.796923 1.131746 -0.344860 6 1 0 1.893268 -0.149291 1.281277 7 1 0 2.360588 1.917639 0.121095 8 1 0 1.449768 1.321750 -1.343437 9 6 0 -0.720698 -1.129354 0.296813 10 6 0 -1.539110 0.000365 -0.275265 11 1 0 -1.195563 -2.077532 0.064628 12 1 0 -0.662379 -1.045362 1.376247 13 6 0 -1.796848 1.131859 0.344862 14 1 0 -1.893286 -0.149173 -1.281273 15 1 0 -2.360464 1.917789 -0.121091 16 1 0 -1.449675 1.321841 1.343437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507758 0.000000 3 H 1.085564 2.133356 0.000000 4 H 1.084267 2.142357 1.752144 0.000000 5 C 2.504694 1.315776 3.277233 2.662905 0.000000 6 H 2.196832 1.076966 2.452926 3.062794 2.072356 7 H 3.485478 2.091628 4.165821 3.729045 1.073528 8 H 2.763184 2.091529 3.640830 2.494905 1.074139 9 C 1.558785 2.526506 2.168267 2.172304 3.444232 10 C 2.526506 3.127060 3.440937 2.674331 3.523348 11 H 2.168267 3.440938 2.394488 2.567709 4.407054 12 H 2.172303 2.674331 2.567709 3.054675 3.708123 13 C 3.444228 3.523342 4.407051 3.708118 3.659358 14 H 2.960158 3.771800 3.839173 2.709856 4.016873 15 H 4.336974 4.363558 5.348904 4.415097 4.236957 16 H 3.661858 3.438075 4.531610 4.178636 3.664271 6 7 8 9 10 6 H 0.000000 7 H 2.415908 0.000000 8 H 3.041344 1.824701 0.000000 9 C 2.960154 4.336977 3.661865 0.000000 10 C 3.771795 4.363564 3.438087 1.507758 0.000000 11 H 3.839170 5.348907 4.531616 1.085564 2.133356 12 H 2.709851 4.415101 4.178644 1.084267 2.142357 13 C 4.016861 4.236956 3.664277 2.504694 1.315776 14 H 4.572161 4.932930 3.652874 2.196832 1.076966 15 H 4.932920 4.727260 4.045648 3.485478 2.091628 16 H 3.652857 4.045639 3.952981 2.763184 2.091529 11 12 13 14 15 11 H 0.000000 12 H 1.752143 0.000000 13 C 3.277235 2.662906 0.000000 14 H 2.452924 3.062793 2.072356 0.000000 15 H 4.165823 3.729045 1.073528 2.415908 0.000000 16 H 3.640833 2.494907 1.074139 3.041344 1.824701 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): 5.0462271 2.6479628 1.9650736 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 221.6451589939 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=4687208. SCF Done: E(RHF) = -231.690486841 A.U. after 10 cycles Convg = 0.1986D-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 1.24D-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. 21 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 1.61D-08. Inverted reduced A of dimension 312 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 -0.000022255 0.000205448 -0.000060861 2 6 0.000186586 0.000299496 -0.000090032 3 1 -0.000008628 0.000020535 -0.000015985 4 1 -0.000005817 0.000024563 0.000005145 5 6 0.000946395 -0.000479805 -0.000158320 6 1 -0.000058758 0.000059684 -0.000068831 7 1 0.000091954 -0.000047935 -0.000011040 8 1 0.000165712 -0.000082051 0.000063694 9 6 0.000022277 0.000205463 0.000060869 10 6 -0.000186549 0.000299563 0.000090027 11 1 0.000008629 0.000020537 0.000015988 12 1 0.000005819 0.000024565 -0.000005146 13 6 -0.000946448 -0.000479774 0.000158319 14 1 0.000058776 0.000059692 0.000068849 15 1 -0.000091960 -0.000047928 0.000011039 16 1 -0.000165734 -0.000082051 -0.000063715 ------------------------------------------------------------------- Cartesian Forces: Max 0.000946448 RMS 0.000240860 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 = 0.31393 NET REACTION COORDINATE UP TO THIS POINT = 9.73728 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.720120 -1.124229 -0.297474 2 6 0 1.541592 0.002703 0.275595 3 1 0 1.194200 -2.073413 -0.067393 4 1 0 0.661368 -1.038325 -1.376772 5 6 0 1.823352 1.124446 -0.351709 6 1 0 1.879025 -0.141316 1.288229 7 1 0 2.390009 1.907663 0.115059 8 1 0 1.494022 1.308858 -1.357470 9 6 0 -0.720192 -1.124185 0.297472 10 6 0 -1.541593 0.002800 -0.275594 11 1 0 -1.194331 -2.073339 0.067387 12 1 0 -0.661434 -1.038288 1.376770 13 6 0 -1.823278 1.124561 0.351711 14 1 0 -1.879040 -0.141197 -1.288227 15 1 0 -2.389886 1.907814 -0.115055 16 1 0 -1.493932 1.308952 1.357470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507714 0.000000 3 H 1.085652 2.132740 0.000000 4 H 1.084304 2.142160 1.752082 0.000000 5 C 2.505315 1.315753 3.271540 2.660553 0.000000 6 H 2.196278 1.077047 2.457579 3.064237 2.072354 7 H 3.485840 2.091520 4.160794 3.727278 1.073499 8 H 2.764494 2.091699 3.632347 2.490572 1.074254 9 C 1.558351 2.527057 2.167730 2.172365 3.456500 10 C 2.527057 3.132066 3.440723 2.673868 3.547780 11 H 2.167730 3.440723 2.392331 2.569138 4.416773 12 H 2.172365 2.673868 2.569138 3.054799 3.720110 13 C 3.456497 3.547775 4.416771 3.720107 3.713855 14 H 2.950182 3.763903 3.829974 2.695617 4.023261 15 H 4.347263 4.386180 5.357062 4.425135 4.291975 16 H 3.682558 3.477232 4.549360 4.198941 3.736269 6 7 8 9 10 6 H 0.000000 7 H 2.415728 0.000000 8 H 3.041538 1.824747 0.000000 9 C 2.950179 4.347266 3.682563 0.000000 10 C 3.763900 4.386184 3.477241 1.507714 0.000000 11 H 3.829972 5.357064 4.549364 1.085652 2.132740 12 H 2.695613 4.425137 4.198946 1.084304 2.142160 13 C 4.023253 4.291974 3.736274 2.505315 1.315753 14 H 4.556444 4.938808 3.672193 2.196278 1.077047 15 H 4.938800 4.785431 4.121539 3.485840 2.091520 16 H 3.672180 4.121533 4.037173 2.764494 2.091699 11 12 13 14 15 11 H 0.000000 12 H 1.752082 0.000000 13 C 3.271541 2.660553 0.000000 14 H 2.457578 3.064236 2.072354 0.000000 15 H 4.160796 3.727278 1.073499 2.415728 0.000000 16 H 3.632350 2.490574 1.074254 3.041538 1.824747 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): 5.0832530 2.6052178 1.9492912 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 221.3441347481 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=4687208. SCF Done: E(RHF) = -231.690638868 A.U. after 10 cycles Convg = 0.2173D-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= 7.47D-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. 20 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= 9.07D-15 1.57D-08. Inverted reduced A of dimension 311 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 -0.000004430 0.000157033 -0.000009604 2 6 0.000145211 0.000353881 -0.000080262 3 1 -0.000003209 0.000013315 -0.000001823 4 1 0.000000495 0.000013093 0.000003076 5 6 0.000749214 -0.000484257 -0.000166426 6 1 -0.000066806 0.000077700 -0.000099889 7 1 0.000075165 -0.000033627 -0.000013060 8 1 0.000152919 -0.000097190 0.000097381 9 6 0.000004446 0.000157044 0.000009609 10 6 -0.000145179 0.000353937 0.000080261 11 1 0.000003209 0.000013317 0.000001824 12 1 -0.000000494 0.000013095 -0.000003076 13 6 -0.000749257 -0.000484237 0.000166424 14 1 0.000066823 0.000077706 0.000099909 15 1 -0.000075168 -0.000033621 0.000013060 16 1 -0.000152938 -0.000097191 -0.000097404 ------------------------------------------------------------------- Cartesian Forces: Max 0.000749257 RMS 0.000211268 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 = 0.31389 NET REACTION COORDINATE UP TO THIS POINT = 10.05117 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.720117 -1.119635 -0.296866 2 6 0 1.542815 0.006307 0.276293 3 1 0 1.193693 -2.069055 -0.066252 4 1 0 0.662692 -1.033952 -1.376303 5 6 0 1.848898 1.116633 -0.359830 6 1 0 1.861752 -0.129309 1.296145 7 1 0 2.417141 1.898651 0.106962 8 1 0 1.539108 1.292530 -1.373420 9 6 0 -0.720188 -1.119590 0.296863 10 6 0 -1.542816 0.006404 -0.276292 11 1 0 -1.193824 -2.068981 0.066247 12 1 0 -0.662758 -1.033915 1.376300 13 6 0 -1.848826 1.116750 0.359832 14 1 0 -1.861765 -0.129191 -1.296144 15 1 0 -2.417019 1.898804 -0.106957 16 1 0 -1.539021 1.292626 1.373421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507676 0.000000 3 H 1.085751 2.132217 0.000000 4 H 1.084354 2.141922 1.752037 0.000000 5 C 2.505794 1.315737 3.265592 2.658067 0.000000 6 H 2.195850 1.077131 2.462731 3.065632 2.072387 7 H 3.486117 2.091431 4.155661 3.725363 1.073474 8 H 2.765547 2.091873 3.623293 2.486088 1.074371 9 C 1.557881 2.527697 2.167089 2.172366 3.468738 10 C 2.527697 3.134719 3.440949 2.675188 3.569777 11 H 2.167090 3.440949 2.391190 2.568829 4.425814 12 H 2.172366 2.675187 2.568829 3.055101 3.734624 13 C 3.468736 3.569774 4.425813 3.734622 3.767104 14 H 2.940348 3.752610 3.822503 2.682891 4.024647 15 H 4.357598 4.405532 5.364961 4.438121 4.344398 16 H 3.703048 3.515113 4.565225 4.221550 3.809610 6 7 8 9 10 6 H 0.000000 7 H 2.415623 0.000000 8 H 3.041759 1.824788 0.000000 9 C 2.940346 4.357600 3.703051 0.000000 10 C 3.752607 4.405535 3.515119 1.507676 0.000000 11 H 3.822502 5.364963 4.565228 1.085751 2.132217 12 H 2.682888 4.438123 4.221554 1.084354 2.141922 13 C 4.024641 4.344397 3.809613 2.505794 1.315737 14 H 4.537019 4.938612 3.686896 2.195850 1.077131 15 H 4.938606 4.838891 4.197909 3.486117 2.091431 16 H 3.686886 4.197905 4.125531 2.765547 2.091873 11 12 13 14 15 11 H 0.000000 12 H 1.752037 0.000000 13 C 3.265593 2.658068 0.000000 14 H 2.462730 3.065632 2.072387 0.000000 15 H 4.155662 3.725363 1.073474 2.415623 0.000000 16 H 3.623295 2.486089 1.074371 3.041759 1.824788 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): 5.1200634 2.5653724 1.9346492 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 221.0668481546 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=4687208. SCF Done: E(RHF) = -231.690769265 A.U. after 10 cycles Convg = 0.2468D-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. 20 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= 9.03D-15 1.52D-08. Inverted reduced A of dimension 311 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 0.000007623 0.000116832 0.000024998 2 6 0.000119793 0.000396500 -0.000074179 3 1 -0.000000963 0.000010154 0.000007314 4 1 0.000005184 0.000004861 0.000005034 5 6 0.000592319 -0.000488214 -0.000168581 6 1 -0.000075022 0.000092968 -0.000138480 7 1 0.000061843 -0.000022441 -0.000015865 8 1 0.000144706 -0.000110700 0.000138693 9 6 -0.000007611 0.000116841 -0.000024994 10 6 -0.000119764 0.000396546 0.000074180 11 1 0.000000964 0.000010155 -0.000007313 12 1 -0.000005184 0.000004863 -0.000005034 13 6 -0.000592355 -0.000488201 0.000168579 14 1 0.000075037 0.000092971 0.000138499 15 1 -0.000061846 -0.000022436 0.000015864 16 1 -0.000144724 -0.000110699 -0.000138714 ------------------------------------------------------------------- Cartesian Forces: Max 0.000592355 RMS 0.000193622 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 = 0.31392 NET REACTION COORDINATE UP TO THIS POINT = 10.36508 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.720548 -1.115623 -0.295153 2 6 0 1.542833 0.010977 0.277229 3 1 0 1.193865 -2.064583 -0.061617 4 1 0 0.665979 -1.032125 -1.374969 5 6 0 1.873378 1.108409 -0.368920 6 1 0 1.841797 -0.113625 1.304591 7 1 0 2.441902 1.890615 0.097165 8 1 0 1.584542 1.273129 -1.390660 9 6 0 -0.720619 -1.115579 0.295150 10 6 0 -1.542833 0.011075 -0.277229 11 1 0 -1.193996 -2.064508 0.061612 12 1 0 -0.666045 -1.032086 1.374967 13 6 0 -1.873307 1.108527 0.368922 14 1 0 -1.841808 -0.113508 -1.304591 15 1 0 -2.441781 1.890770 -0.097161 16 1 0 -1.584457 1.273228 1.390662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507648 0.000000 3 H 1.085860 2.131794 0.000000 4 H 1.084414 2.141657 1.752007 0.000000 5 C 2.506148 1.315722 3.259456 2.655528 0.000000 6 H 2.195537 1.077209 2.468315 3.066958 2.072439 7 H 3.486322 2.091361 4.150470 3.723371 1.073453 8 H 2.766363 2.092038 3.613767 2.481572 1.074483 9 C 1.557376 2.528372 2.166366 2.172307 3.480795 10 C 2.528372 3.135085 3.441563 2.678087 3.589296 11 H 2.166366 3.441563 2.391038 2.566922 4.434134 12 H 2.172307 2.678086 2.566922 3.055558 3.751203 13 C 3.480793 3.589294 4.434133 3.751202 3.818646 14 H 2.930677 3.738107 3.816673 2.671667 4.021339 15 H 4.367829 4.421644 5.372523 4.453570 4.393921 16 H 3.723121 3.551472 4.579211 4.245919 3.883287 6 7 8 9 10 6 H 0.000000 7 H 2.415571 0.000000 8 H 3.041981 1.824823 0.000000 9 C 2.930676 4.367830 3.723124 0.000000 10 C 3.738105 4.421646 3.551476 1.507648 0.000000 11 H 3.816672 5.372524 4.579213 1.085860 2.131794 12 H 2.671665 4.453571 4.245922 1.084414 2.141657 13 C 4.021334 4.393921 3.883290 2.506148 1.315722 14 H 4.514065 4.932707 3.697302 2.195537 1.077209 15 H 4.932703 4.887548 4.273862 3.486322 2.091361 16 H 3.697295 4.273859 4.216433 2.766363 2.092038 11 12 13 14 15 11 H 0.000000 12 H 1.752007 0.000000 13 C 3.259456 2.655528 0.000000 14 H 2.468314 3.066958 2.072439 0.000000 15 H 4.150471 3.723371 1.073453 2.415571 0.000000 16 H 3.613768 2.481572 1.074483 3.041982 1.824823 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): 5.1565045 2.5285716 1.9211802 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 220.8150071587 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=4687208. SCF Done: E(RHF) = -231.690884171 A.U. after 10 cycles Convg = 0.2635D-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. 20 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= 8.93D-15 1.44D-08. Inverted reduced A of dimension 311 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 0.000015499 0.000084889 0.000046048 2 6 0.000106701 0.000424490 -0.000070816 3 1 -0.000001614 0.000011029 0.000012197 4 1 0.000008708 -0.000000505 0.000010632 5 6 0.000472633 -0.000488195 -0.000166152 6 1 -0.000081531 0.000103855 -0.000178684 7 1 0.000051078 -0.000014973 -0.000019588 8 1 0.000138607 -0.000120622 0.000181262 9 6 -0.000015491 0.000084896 -0.000046046 10 6 -0.000106673 0.000424526 0.000070818 11 1 0.000001615 0.000011029 -0.000012197 12 1 -0.000008708 -0.000000503 -0.000010632 13 6 -0.000472666 -0.000488184 0.000166150 14 1 0.000081544 0.000103856 0.000178701 15 1 -0.000051080 -0.000014969 0.000019589 16 1 -0.000138622 -0.000120620 -0.000181281 ------------------------------------------------------------------- Cartesian Forces: Max 0.000488195 RMS 0.000184297 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 = 0.31400 NET REACTION COORDINATE UP TO THIS POINT = 10.67908 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.721308 -1.112115 -0.292583 2 6 0 1.541833 0.016530 0.278245 3 1 0 1.194583 -2.060015 -0.054183 4 1 0 0.670777 -1.032423 -1.372949 5 6 0 1.896812 1.099861 -0.378625 6 1 0 1.819719 -0.094889 1.313079 7 1 0 2.464544 1.883412 0.086126 8 1 0 1.629973 1.251199 -1.408487 9 6 0 -0.721378 -1.112070 0.292581 10 6 0 -1.541833 0.016628 -0.278244 11 1 0 -1.194714 -2.059940 0.054179 12 1 0 -0.670843 -1.032384 1.372947 13 6 0 -1.896742 1.099980 0.378627 14 1 0 -1.819727 -0.094772 -1.313079 15 1 0 -2.464424 1.883568 -0.086122 16 1 0 -1.629891 1.251300 1.408489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507629 0.000000 3 H 1.085974 2.131462 0.000000 4 H 1.084479 2.141374 1.751988 0.000000 5 C 2.506402 1.315710 3.253184 2.653013 0.000000 6 H 2.195315 1.077273 2.474252 3.068189 2.072494 7 H 3.486470 2.091304 4.145251 3.721370 1.073436 8 H 2.766978 2.092185 3.603865 2.477145 1.074581 9 C 1.556843 2.529046 2.165584 2.172194 3.492575 10 C 2.529046 3.133476 3.442473 2.682262 3.606626 11 H 2.165584 3.442473 2.391753 2.563697 4.441756 12 H 2.172194 2.682262 2.563697 3.056122 3.769260 13 C 3.492574 3.606624 4.441755 3.769259 3.868395 14 H 2.921174 3.720858 3.812226 2.661839 4.014103 15 H 4.377857 4.434939 5.379703 4.470840 4.440736 16 H 3.742661 3.586355 4.591500 4.271400 3.956557 6 7 8 9 10 6 H 0.000000 7 H 2.415551 0.000000 8 H 3.042184 1.824849 0.000000 9 C 2.921173 4.377858 3.742663 0.000000 10 C 3.720857 4.434941 3.586358 1.507630 0.000000 11 H 3.812225 5.379704 4.591501 1.085974 2.131462 12 H 2.661837 4.470841 4.271402 1.084479 2.141374 13 C 4.014100 4.440736 3.956559 2.506402 1.315710 14 H 4.488015 4.921988 3.704210 2.195315 1.077273 15 H 4.921985 4.931976 4.348864 3.486470 2.091304 16 H 3.704205 4.348862 4.308372 2.766978 2.092185 11 12 13 14 15 11 H 0.000000 12 H 1.751988 0.000000 13 C 3.253184 2.653013 0.000000 14 H 2.474252 3.068189 2.072494 0.000000 15 H 4.145251 3.721370 1.073436 2.415551 0.000000 16 H 3.603865 2.477145 1.074581 3.042184 1.824849 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): 5.1928033 2.4945706 1.9087471 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 220.5871136046 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=4687208. SCF Done: E(RHF) = -231.690987958 A.U. after 10 cycles Convg = 0.2620D-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. 20 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= 8.80D-15 1.36D-08. Inverted reduced A of dimension 311 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 0.000020458 0.000060818 0.000057319 2 6 0.000101667 0.000439016 -0.000069753 3 1 -0.000003943 0.000014412 0.000014081 4 1 0.000011248 -0.000003662 0.000017881 5 6 0.000383869 -0.000483653 -0.000160078 6 1 -0.000084952 0.000109836 -0.000214964 7 1 0.000042441 -0.000010741 -0.000023582 8 1 0.000132489 -0.000126051 0.000219342 9 6 -0.000020452 0.000060823 -0.000057318 10 6 -0.000101639 0.000439043 0.000069755 11 1 0.000003944 0.000014412 -0.000014081 12 1 -0.000011249 -0.000003661 -0.000017880 13 6 -0.000383899 -0.000483643 0.000160076 14 1 0.000084964 0.000109835 0.000214978 15 1 -0.000042442 -0.000010737 0.000023582 16 1 -0.000132502 -0.000126047 -0.000219357 ------------------------------------------------------------------- Cartesian Forces: Max 0.000483653 RMS 0.000179428 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 = 0.31409 NET REACTION COORDINATE UP TO THIS POINT = 10.99317 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.722289 -1.108984 -0.289411 2 6 0 1.540052 0.022774 0.279192 3 1 0 1.195690 -2.055342 -0.044697 4 1 0 0.676628 -1.034344 -1.370420 5 6 0 1.919363 1.091043 -0.388634 6 1 0 1.796088 -0.073762 1.321185 7 1 0 2.485500 1.876821 0.074264 8 1 0 1.675234 1.227272 -1.426296 9 6 0 -0.722360 -1.108939 0.289409 10 6 0 -1.540051 0.022872 -0.279192 11 1 0 -1.195820 -2.055266 0.044693 12 1 0 -0.676693 -1.034304 1.370418 13 6 0 -1.919293 1.091164 0.388636 14 1 0 -1.796095 -0.073647 -1.321185 15 1 0 -2.485381 1.876979 -0.074260 16 1 0 -1.675155 1.227376 1.426298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507621 0.000000 3 H 1.086087 2.131209 0.000000 4 H 1.084544 2.141078 1.751971 0.000000 5 C 2.506582 1.315700 3.246803 2.650578 0.000000 6 H 2.195166 1.077323 2.480478 3.069307 2.072547 7 H 3.486575 2.091258 4.140008 3.719410 1.073421 8 H 2.767436 2.092314 3.593651 2.472902 1.074663 9 C 1.556292 2.529701 2.164767 2.172041 3.504050 10 C 2.529701 3.130307 3.443579 2.687405 3.622225 11 H 2.164767 3.443579 2.393180 2.559470 4.448753 12 H 2.172041 2.687405 2.559470 3.056741 3.788254 13 C 3.504049 3.622224 4.448752 3.788254 3.916559 14 H 2.911827 3.701402 3.808846 2.653247 4.003846 15 H 4.387643 4.446022 5.386492 4.489335 4.485342 16 H 3.761646 3.620010 4.602370 4.297428 4.029035 6 7 8 9 10 6 H 0.000000 7 H 2.415549 0.000000 8 H 3.042359 1.824863 0.000000 9 C 2.911827 4.387644 3.761647 0.000000 10 C 3.701401 4.446023 3.620012 1.507621 0.000000 11 H 3.808846 5.386493 4.602371 1.086087 2.131209 12 H 2.653246 4.489335 4.297429 1.084544 2.141078 13 C 4.003844 4.485342 4.029036 2.506582 1.315700 14 H 4.459361 4.907510 3.708580 2.195166 1.077323 15 H 4.907508 4.973099 4.422763 3.486575 2.091258 16 H 3.708577 4.422762 4.400273 2.767436 2.092314 11 12 13 14 15 11 H 0.000000 12 H 1.751971 0.000000 13 C 3.246804 2.650578 0.000000 14 H 2.480477 3.069307 2.072547 0.000000 15 H 4.140008 3.719410 1.073421 2.415549 0.000000 16 H 3.593652 2.472902 1.074663 3.042359 1.824863 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): 5.2294317 2.4629016 1.8971211 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 220.3796566598 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=4687208. SCF Done: E(RHF) = -231.691083438 A.U. after 10 cycles Convg = 0.2510D-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= 5.09D-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= 7.81D-10 3.81D-06. 18 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= 8.78D-15 1.37D-08. Inverted reduced A of dimension 309 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 0.000023349 0.000043535 0.000062219 2 6 0.000101470 0.000443772 -0.000070763 3 1 -0.000006712 0.000018552 0.000014169 4 1 0.000012889 -0.000005304 0.000024829 5 6 0.000318075 -0.000476052 -0.000151031 6 1 -0.000084963 0.000111517 -0.000244749 7 1 0.000035707 -0.000008709 -0.000027115 8 1 0.000125262 -0.000127330 0.000250398 9 6 -0.000023345 0.000043539 -0.000062219 10 6 -0.000101443 0.000443792 0.000070765 11 1 0.000006713 0.000018552 -0.000014169 12 1 -0.000012889 -0.000005303 -0.000024828 13 6 -0.000318104 -0.000476043 0.000151029 14 1 0.000084974 0.000111515 0.000244760 15 1 -0.000035708 -0.000008706 0.000027115 16 1 -0.000125274 -0.000127325 -0.000250409 ------------------------------------------------------------------- Cartesian Forces: Max 0.000476052 RMS 0.000176402 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 = 0.31415 NET REACTION COORDINATE UP TO THIS POINT = 11.30732 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.723406 -1.106106 -0.285848 2 6 0 1.537706 0.029546 0.279958 3 1 0 1.197046 -2.050540 -0.033788 4 1 0 0.683155 -1.037434 -1.367529 5 6 0 1.941237 1.081981 -0.398716 6 1 0 1.771380 -0.050801 1.328596 7 1 0 2.505222 1.870624 0.061899 8 1 0 1.720286 1.201775 -1.443645 9 6 0 -0.723476 -1.106061 0.285846 10 6 0 -1.537704 0.029644 -0.279958 11 1 0 -1.197176 -2.050464 0.033784 12 1 0 -0.683221 -1.037394 1.367527 13 6 0 -1.941168 1.082103 0.398718 14 1 0 -1.771384 -0.050687 -1.328595 15 1 0 -2.505103 1.870783 -0.061895 16 1 0 -1.720208 1.201882 1.443647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507623 0.000000 3 H 1.086198 2.131020 0.000000 4 H 1.084606 2.140776 1.751951 0.000000 5 C 2.506707 1.315696 3.240321 2.648262 0.000000 6 H 2.195074 1.077358 2.486947 3.070304 2.072596 7 H 3.486649 2.091221 4.134732 3.717526 1.073407 8 H 2.767775 2.092430 3.583159 2.468905 1.074731 9 C 1.555732 2.530332 2.163934 2.171859 3.515231 10 C 2.530332 3.125964 3.444797 2.693266 3.636557 11 H 2.163934 3.444797 2.395175 2.554516 4.455211 12 H 2.171859 2.693266 2.554516 3.057371 3.807774 13 C 3.515231 3.636557 4.455211 3.807774 3.963455 14 H 2.902621 3.680212 3.806247 2.645742 3.991387 15 H 4.397191 4.455482 5.392909 4.508592 4.528311 16 H 3.780107 3.652745 4.612096 4.323587 4.100593 6 7 8 9 10 6 H 0.000000 7 H 2.415557 0.000000 8 H 3.042511 1.824868 0.000000 9 C 2.902621 4.397192 3.780108 0.000000 10 C 3.680211 4.455483 3.652746 1.507623 0.000000 11 H 3.806247 5.392910 4.612097 1.086198 2.131020 12 H 2.645741 4.508592 4.323588 1.084606 2.140776 13 C 3.991386 4.528311 4.100593 2.506707 1.315696 14 H 4.428526 4.890222 3.711288 2.195074 1.077358 15 H 4.890221 5.011854 4.495633 3.486648 2.091221 16 H 3.711286 4.495632 4.491486 2.767775 2.092430 11 12 13 14 15 11 H 0.000000 12 H 1.751951 0.000000 13 C 3.240322 2.648262 0.000000 14 H 2.486947 3.070304 2.072596 0.000000 15 H 4.134732 3.717526 1.073407 2.415557 0.000000 16 H 3.583160 2.468905 1.074731 3.042511 1.824868 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): 5.2669242 2.4330674 1.8860663 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 220.1886605241 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=4687208. SCF Done: E(RHF) = -231.691172273 A.U. after 10 cycles Convg = 0.2406D-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 6.45D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.66D-10 3.87D-06. 18 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= 8.54D-15 1.43D-08. Inverted reduced A of dimension 309 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 0.000024761 0.000031471 0.000063193 2 6 0.000104210 0.000442394 -0.000073495 3 1 -0.000009209 0.000022366 0.000013288 4 1 0.000013754 -0.000005977 0.000030490 5 6 0.000267608 -0.000466906 -0.000139557 6 1 -0.000082000 0.000109938 -0.000268095 7 1 0.000030566 -0.000007929 -0.000029811 8 1 0.000116671 -0.000125374 0.000274635 9 6 -0.000024758 0.000031474 -0.000063193 10 6 -0.000104183 0.000442411 0.000073497 11 1 0.000009211 0.000022366 -0.000013288 12 1 -0.000013754 -0.000005976 -0.000030490 13 6 -0.000267636 -0.000466897 0.000139555 14 1 0.000082009 0.000109935 0.000268103 15 1 -0.000030566 -0.000007927 0.000029811 16 1 -0.000116681 -0.000125368 -0.000274644 ------------------------------------------------------------------- Cartesian Forces: Max 0.000466906 RMS 0.000173915 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 = 0.31418 NET REACTION COORDINATE UP TO THIS POINT = 11.62151 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.724594 -1.103377 -0.282049 2 6 0 1.534968 0.036728 0.280464 3 1 0 1.198548 -2.045588 -0.021927 4 1 0 0.690083 -1.041345 -1.364387 5 6 0 1.962620 1.072684 -0.408717 6 1 0 1.745951 -0.026417 1.335095 7 1 0 2.524088 1.864640 0.049249 8 1 0 1.765136 1.175015 -1.460237 9 6 0 -0.724664 -1.103332 0.282047 10 6 0 -1.534965 0.036826 -0.280464 11 1 0 -1.198678 -2.045512 0.021923 12 1 0 -0.690149 -1.041304 1.364385 13 6 0 -1.962552 1.072808 0.408719 14 1 0 -1.745953 -0.026304 -1.335095 15 1 0 -2.523970 1.864800 -0.049246 16 1 0 -1.765061 1.175124 1.460239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507636 0.000000 3 H 1.086304 2.130882 0.000000 4 H 1.084664 2.140469 1.751925 0.000000 5 C 2.506790 1.315698 3.233733 2.646087 0.000000 6 H 2.195032 1.077380 2.493633 3.071179 2.072643 7 H 3.486698 2.091191 4.129407 3.715735 1.073393 8 H 2.768018 2.092537 3.572399 2.465192 1.074786 9 C 1.555171 2.530944 2.163098 2.171658 3.526145 10 C 2.530944 3.120758 3.446068 2.699664 3.650008 11 H 2.163098 3.446068 2.397627 2.549044 4.461211 12 H 2.171658 2.699664 2.549044 3.057980 3.827535 13 C 3.526145 3.650008 4.461211 3.827535 4.009387 14 H 2.893544 3.657655 3.804209 2.639212 3.977370 15 H 4.406523 4.463802 5.398983 4.528290 4.570138 16 H 3.798094 3.684834 4.620907 4.349595 4.171223 6 7 8 9 10 6 H 0.000000 7 H 2.415573 0.000000 8 H 3.042645 1.824867 0.000000 9 C 2.893544 4.406523 3.798095 0.000000 10 C 3.657655 4.463802 3.684835 1.507636 0.000000 11 H 3.804209 5.398983 4.620907 1.086304 2.130882 12 H 2.639211 4.528290 4.349596 1.084664 2.140469 13 C 3.977369 4.570138 4.171223 2.506790 1.315698 14 H 4.395828 4.870866 3.713028 2.195032 1.077380 15 H 4.870865 5.049018 4.567617 3.486698 2.091191 16 H 3.713026 4.567616 4.581644 2.768018 2.092537 11 12 13 14 15 11 H 0.000000 12 H 1.751925 0.000000 13 C 3.233734 2.646087 0.000000 14 H 2.493633 3.071179 2.072643 0.000000 15 H 4.129407 3.715735 1.073393 2.415573 0.000000 16 H 3.572400 2.465192 1.074786 3.042645 1.824867 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): 5.3057628 2.4046503 1.8753865 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 220.0106410801 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=4687208. SCF Done: E(RHF) = -231.691255316 A.U. after 10 cycles Convg = 0.2369D-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 7.03D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.49D-10 3.88D-06. 19 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= 8.26D-15 1.47D-08. Inverted reduced A of dimension 310 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 0.000025108 0.000023030 0.000061704 2 6 0.000108917 0.000437223 -0.000077456 3 1 -0.000011207 0.000025452 0.000011881 4 1 0.000013997 -0.000006037 0.000034692 5 6 0.000226219 -0.000456868 -0.000126032 6 1 -0.000076714 0.000106006 -0.000286196 7 1 0.000026602 -0.000007774 -0.000031615 8 1 0.000106800 -0.000121046 0.000293409 9 6 -0.000025106 0.000023032 -0.000061704 10 6 -0.000108891 0.000437237 0.000077458 11 1 0.000011208 0.000025452 -0.000011881 12 1 -0.000013997 -0.000006036 -0.000034692 13 6 -0.000226247 -0.000456859 0.000126031 14 1 0.000076722 0.000106002 0.000286201 15 1 -0.000026603 -0.000007772 0.000031615 16 1 -0.000106809 -0.000121040 -0.000293415 ------------------------------------------------------------------- Cartesian Forces: Max 0.000456868 RMS 0.000171402 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 = 0.31419 NET REACTION COORDINATE UP TO THIS POINT = 11.93570 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.725813 -1.100721 -0.278121 2 6 0 1.531966 0.044235 0.280655 3 1 0 1.200125 -2.040465 -0.009446 4 1 0 0.697222 -1.045821 -1.361071 5 6 0 1.983657 1.063155 -0.418535 6 1 0 1.720060 -0.000905 1.340541 7 1 0 2.542383 1.858736 0.036459 8 1 0 1.809803 1.147202 -1.475879 9 6 0 -0.725883 -1.100676 0.278119 10 6 0 -1.531963 0.044333 -0.280655 11 1 0 -1.200255 -2.040389 0.009442 12 1 0 -0.697289 -1.045780 1.361069 13 6 0 -1.983590 1.063280 0.418538 14 1 0 -1.720061 -0.000793 -1.340541 15 1 0 -2.542265 1.858898 -0.036455 16 1 0 -1.809729 1.147314 1.475881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507660 0.000000 3 H 1.086405 2.130787 0.000000 4 H 1.084717 2.140160 1.751890 0.000000 5 C 2.506840 1.315709 3.227031 2.644062 0.000000 6 H 2.195038 1.077393 2.500520 3.071930 2.072693 7 H 3.486729 2.091169 4.124019 3.714049 1.073380 8 H 2.768179 2.092640 3.561370 2.461781 1.074833 9 C 1.554614 2.531543 2.162268 2.171447 3.536820 10 C 2.531543 3.114920 3.447353 2.706474 3.662867 11 H 2.162268 3.447353 2.400454 2.543205 4.466815 12 H 2.171447 2.706474 2.543205 3.058547 3.847345 13 C 3.536820 3.662867 4.466815 3.847345 4.054595 14 H 2.884593 3.634004 3.802573 2.633584 3.962273 15 H 4.415663 4.471344 5.404743 4.548217 4.611200 16 H 3.815647 3.716487 4.628969 4.375266 4.240953 6 7 8 9 10 6 H 0.000000 7 H 2.415597 0.000000 8 H 3.042766 1.824862 0.000000 9 C 2.884592 4.415663 3.815648 0.000000 10 C 3.634003 4.471344 3.716487 1.507660 0.000000 11 H 3.802572 5.404743 4.628970 1.086405 2.130787 12 H 2.633583 4.548217 4.375266 1.084717 2.140160 13 C 3.962272 4.611200 4.240953 2.506840 1.315709 14 H 4.361495 4.849991 3.714316 2.195038 1.077393 15 H 4.849990 5.085171 4.638852 3.486729 2.091169 16 H 3.714316 4.638851 4.670535 2.768179 2.092640 11 12 13 14 15 11 H 0.000000 12 H 1.751890 0.000000 13 C 3.227031 2.644062 0.000000 14 H 2.500520 3.071930 2.072693 0.000000 15 H 4.124019 3.714049 1.073380 2.415597 0.000000 16 H 3.561370 2.461781 1.074833 3.042766 1.824862 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): 5.3463427 2.3773363 1.8649340 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 219.8428787749 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=4687208. SCF Done: E(RHF) = -231.691332833 A.U. after 10 cycles Convg = 0.2416D-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 7.45D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.29D-10 3.85D-06. 19 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= 7.95D-15 1.51D-08. Inverted reduced A of dimension 310 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 0.000024658 0.000016892 0.000058492 2 6 0.000115168 0.000429327 -0.000082118 3 1 -0.000012717 0.000027766 0.000010140 4 1 0.000013753 -0.000005687 0.000037619 5 6 0.000189210 -0.000445807 -0.000110617 6 1 -0.000069645 0.000100311 -0.000300322 7 1 0.000023401 -0.000007889 -0.000032604 8 1 0.000095763 -0.000114925 0.000308128 9 6 -0.000024657 0.000016894 -0.000058492 10 6 -0.000115142 0.000429339 0.000082120 11 1 0.000012719 0.000027765 -0.000010140 12 1 -0.000013753 -0.000005686 -0.000037619 13 6 -0.000189238 -0.000445799 0.000110615 14 1 0.000069652 0.000100307 0.000300326 15 1 -0.000023401 -0.000007888 0.000032604 16 1 -0.000095771 -0.000114919 -0.000308132 ------------------------------------------------------------------- Cartesian Forces: Max 0.000445807 RMS 0.000168597 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 = 0.31420 NET REACTION COORDINATE UP TO THIS POINT = 12.24990 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.727033 -1.098080 -0.274141 2 6 0 1.528797 0.052007 0.280497 3 1 0 1.201727 -2.035156 0.003418 4 1 0 0.704440 -1.050681 -1.357636 5 6 0 2.004454 1.053392 -0.428104 6 1 0 1.693905 0.025524 1.344837 7 1 0 2.560319 1.852814 0.023622 8 1 0 1.854295 1.118489 -1.490444 9 6 0 -0.727102 -1.098034 0.274139 10 6 0 -1.528794 0.052105 -0.280497 11 1 0 -1.201856 -2.035080 -0.003422 12 1 0 -0.704506 -1.050639 1.357633 13 6 0 -2.004387 1.053519 0.428106 14 1 0 -1.693904 0.025634 -1.344837 15 1 0 -2.560202 1.852977 -0.023618 16 1 0 -1.854224 1.118604 1.490446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507697 0.000000 3 H 1.086502 2.130727 0.000000 4 H 1.084766 2.139851 1.751843 0.000000 5 C 2.506859 1.315727 3.220204 2.642194 0.000000 6 H 2.195090 1.077396 2.507598 3.072559 2.072746 7 H 3.486743 2.091155 4.118555 3.712472 1.073368 8 H 2.768265 2.092740 3.550063 2.458679 1.074872 9 C 1.554065 2.532137 2.161451 2.171231 3.547278 10 C 2.532137 3.108630 3.448624 2.713613 3.675351 11 H 2.161451 3.448624 2.403593 2.537104 4.472073 12 H 2.171231 2.713613 2.537104 3.059054 3.867075 13 C 3.547278 3.675351 4.472073 3.867075 4.099256 14 H 2.875771 3.609461 3.801227 2.628815 3.946459 15 H 4.424636 4.478380 5.410214 4.568229 4.651776 16 H 3.832798 3.747858 4.636409 4.400468 4.309812 6 7 8 9 10 6 H 0.000000 7 H 2.415631 0.000000 8 H 3.042879 1.824855 0.000000 9 C 2.875771 4.424636 3.832798 0.000000 10 C 3.609461 4.478380 3.747858 1.507697 0.000000 11 H 3.801227 5.410214 4.636409 1.086502 2.130727 12 H 2.628815 4.568229 4.400469 1.084766 2.139851 13 C 3.946458 4.651776 4.309812 2.506859 1.315727 14 H 4.325691 4.828010 3.715542 2.195090 1.077396 15 H 4.828010 5.120739 4.709441 3.486743 2.091155 16 H 3.715541 4.709441 4.758027 2.768265 2.092740 11 12 13 14 15 11 H 0.000000 12 H 1.751843 0.000000 13 C 3.220204 2.642194 0.000000 14 H 2.507598 3.072559 2.072746 0.000000 15 H 4.118555 3.712472 1.073368 2.415631 0.000000 16 H 3.550063 2.458679 1.074872 3.042879 1.824855 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): 5.3889839 2.3508965 1.8546008 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 219.6833012787 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=4687208. SCF Done: E(RHF) = -231.691404623 A.U. after 10 cycles Convg = 0.2492D-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= 6.06D-03 1.88D-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. 19 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= 7.62D-15 1.54D-08. Inverted reduced A of dimension 310 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 0.000023565 0.000012088 0.000053847 2 6 0.000122834 0.000418947 -0.000086997 3 1 -0.000013820 0.000029363 0.000008120 4 1 0.000013113 -0.000005032 0.000039503 5 6 0.000153152 -0.000433153 -0.000093269 6 1 -0.000061137 0.000093167 -0.000311378 7 1 0.000020615 -0.000008076 -0.000032856 8 1 0.000083594 -0.000107315 0.000319811 9 6 -0.000023564 0.000012090 -0.000053847 10 6 -0.000122808 0.000418957 0.000086999 11 1 0.000013822 0.000029362 -0.000008120 12 1 -0.000013113 -0.000005031 -0.000039503 13 6 -0.000153179 -0.000433145 0.000093268 14 1 0.000061143 0.000093163 0.000311380 15 1 -0.000020616 -0.000008074 0.000032856 16 1 -0.000083602 -0.000107309 -0.000319813 ------------------------------------------------------------------- Cartesian Forces: Max 0.000433153 RMS 0.000165348 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 = 0.31420 NET REACTION COORDINATE UP TO THIS POINT = 12.56409 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.728233 -1.095409 -0.270165 2 6 0 1.525542 0.059996 0.279963 3 1 0 1.203319 -2.029650 0.016486 4 1 0 0.711634 -1.055782 -1.354125 5 6 0 2.025091 1.043398 -0.437376 6 1 0 1.667649 0.052701 1.347917 7 1 0 2.578062 1.846797 0.010805 8 1 0 1.898614 1.088992 -1.503840 9 6 0 -0.728303 -1.095363 0.270163 10 6 0 -1.525538 0.060093 -0.279963 11 1 0 -1.203448 -2.029574 -0.016490 12 1 0 -0.711701 -1.055739 1.354123 13 6 0 -2.025025 1.043526 0.437378 14 1 0 -1.667646 0.052810 -1.347917 15 1 0 -2.577945 1.846960 -0.010801 16 1 0 -1.898544 1.089110 1.503843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507747 0.000000 3 H 1.086592 2.130697 0.000000 4 H 1.084811 2.139544 1.751784 0.000000 5 C 2.506849 1.315753 3.213242 2.640484 0.000000 6 H 2.195188 1.077392 2.514856 3.073065 2.072804 7 H 3.486744 2.091149 4.113003 3.711004 1.073356 8 H 2.768276 2.092838 3.538469 2.455889 1.074905 9 C 1.553528 2.532738 2.160650 2.171013 3.557540 10 C 2.532738 3.102032 3.449865 2.721018 3.687633 11 H 2.160650 3.449865 2.406992 2.530825 4.477026 12 H 2.171012 2.721018 2.530825 3.059491 3.886628 13 C 3.557540 3.687633 4.477026 3.886628 4.143506 14 H 2.867087 3.584200 3.800088 2.624878 3.930224 15 H 4.433466 4.485130 5.415424 4.588220 4.692081 16 H 3.849569 3.779064 4.643323 4.425107 4.377823 6 7 8 9 10 6 H 0.000000 7 H 2.415678 0.000000 8 H 3.042986 1.824848 0.000000 9 C 2.867087 4.433466 3.849569 0.000000 10 C 3.584200 4.485130 3.779064 1.507747 0.000000 11 H 3.800088 5.415424 4.643323 1.086592 2.130697 12 H 2.624878 4.588220 4.425107 1.084811 2.139544 13 C 3.930223 4.692081 4.377823 2.506849 1.315753 14 H 4.288556 4.805263 3.717014 2.195188 1.077392 15 H 4.805263 5.156053 4.779462 3.486744 2.091149 16 H 3.717014 4.779462 4.844024 2.768276 2.092838 11 12 13 14 15 11 H 0.000000 12 H 1.751784 0.000000 13 C 3.213243 2.640484 0.000000 14 H 2.514856 3.073065 2.072804 0.000000 15 H 4.113003 3.711004 1.073356 2.415678 0.000000 16 H 3.538469 2.455889 1.074905 3.042986 1.824848 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): 5.4339607 2.3251546 1.8443036 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 219.5302348359 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=4687208. SCF Done: E(RHF) = -231.691470102 A.U. after 10 cycles Convg = 0.2503D-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= 4.34D-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= 6.84D-10 4.05D-06. 20 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= 7.25D-15 1.56D-08. Inverted reduced A of dimension 311 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 0.000021899 0.000007946 0.000047821 2 6 0.000131923 0.000405891 -0.000091674 3 1 -0.000014578 0.000030279 0.000005828 4 1 0.000012122 -0.000004125 0.000040493 5 6 0.000115532 -0.000418166 -0.000073823 6 1 -0.000051373 0.000084707 -0.000319804 7 1 0.000017984 -0.000008207 -0.000032393 8 1 0.000070259 -0.000098334 0.000328994 9 6 -0.000021898 0.000007948 -0.000047821 10 6 -0.000131898 0.000405901 0.000091675 11 1 0.000014580 0.000030278 -0.000005828 12 1 -0.000012122 -0.000004124 -0.000040493 13 6 -0.000115558 -0.000418161 0.000073822 14 1 0.000051379 0.000084703 0.000319805 15 1 -0.000017985 -0.000008206 0.000032393 16 1 -0.000070265 -0.000098330 -0.000328995 ------------------------------------------------------------------- Cartesian Forces: Max 0.000418166 RMS 0.000161553 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 = 0.31420 NET REACTION COORDINATE UP TO THIS POINT = 12.87829 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.729397 -1.092665 -0.266244 2 6 0 1.522274 0.068158 0.279035 3 1 0 1.204871 -2.023939 0.029596 4 1 0 0.718718 -1.060997 -1.350580 5 6 0 2.045643 1.033170 -0.446313 6 1 0 1.641448 0.080475 1.349733 7 1 0 2.595762 1.840613 -0.001933 8 1 0 1.942749 1.058819 -1.516003 9 6 0 -0.729467 -1.092620 0.266242 10 6 0 -1.522269 0.068255 -0.279035 11 1 0 -1.205000 -2.023863 -0.029600 12 1 0 -0.718785 -1.060954 1.350578 13 6 0 -2.045577 1.033299 0.446315 14 1 0 -1.641443 0.080582 -1.349733 15 1 0 -2.595645 1.840778 0.001936 16 1 0 -1.942681 1.058939 1.516005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507811 0.000000 3 H 1.086678 2.130689 0.000000 4 H 1.084851 2.139238 1.751711 0.000000 5 C 2.506812 1.315786 3.206136 2.638933 0.000000 6 H 2.195331 1.077380 2.522285 3.073448 2.072868 7 H 3.486732 2.091152 4.107352 3.709647 1.073344 8 H 2.768213 2.092933 3.526576 2.453413 1.074934 9 C 1.553006 2.533358 2.159866 2.170796 3.567625 10 C 2.533358 3.095268 3.451062 2.728634 3.699870 11 H 2.159866 3.451062 2.410598 2.524439 4.481716 12 H 2.170796 2.728634 2.524439 3.059849 3.905923 13 C 3.567625 3.699870 4.481716 3.905923 4.187465 14 H 2.858556 3.558391 3.799088 2.621748 3.913847 15 H 4.442175 4.491795 5.420400 4.608102 4.732305 16 H 3.865983 3.810204 4.649800 4.449100 4.445007 6 7 8 9 10 6 H 0.000000 7 H 2.415740 0.000000 8 H 3.043087 1.824839 0.000000 9 C 2.858556 4.442175 3.865983 0.000000 10 C 3.558391 4.491795 3.810204 1.507811 0.000000 11 H 3.799088 5.420400 4.649800 1.086678 2.130689 12 H 2.621748 4.608102 4.449100 1.084851 2.139238 13 C 3.913847 4.732305 4.445007 2.506812 1.315786 14 H 4.250234 4.782069 3.719009 2.195331 1.077380 15 H 4.782069 5.191409 4.848981 3.486732 2.091152 16 H 3.719009 4.848981 4.928452 2.768213 2.092933 11 12 13 14 15 11 H 0.000000 12 H 1.751711 0.000000 13 C 3.206136 2.638933 0.000000 14 H 2.522285 3.073448 2.072868 0.000000 15 H 4.107352 3.709647 1.073344 2.415740 0.000000 16 H 3.526576 2.453413 1.074934 3.043087 1.824839 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): 5.4815348 2.2999578 1.8339700 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 219.3821513346 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=4687208. SCF Done: E(RHF) = -231.691528361 A.U. after 10 cycles Convg = 0.2468D-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= 6.59D-10 4.02D-06. 20 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= 6.90D-15 1.57D-08. Inverted reduced A of dimension 311 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 0.000019688 0.000003997 0.000040384 2 6 0.000142455 0.000389805 -0.000095786 3 1 -0.000015012 0.000030483 0.000003267 4 1 0.000010799 -0.000003002 0.000040623 5 6 0.000074455 -0.000400090 -0.000052077 6 1 -0.000040452 0.000074992 -0.000325602 7 1 0.000015315 -0.000008178 -0.000031170 8 1 0.000055696 -0.000088016 0.000335758 9 6 -0.000019688 0.000003998 -0.000040384 10 6 -0.000142431 0.000389815 0.000095786 11 1 0.000015014 0.000030482 -0.000003267 12 1 -0.000010799 -0.000003001 -0.000040623 13 6 -0.000074480 -0.000400086 0.000052076 14 1 0.000040457 0.000074989 0.000325603 15 1 -0.000015315 -0.000008177 0.000031170 16 1 -0.000055701 -0.000088012 -0.000335759 ------------------------------------------------------------------- Cartesian Forces: Max 0.000400090 RMS 0.000157169 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 = 0.31420 NET REACTION COORDINATE UP TO THIS POINT = 13.19249 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.730508 -1.089806 -0.262433 2 6 0 1.519075 0.076451 0.277698 3 1 0 1.206358 -2.018017 0.042580 4 1 0 0.725597 -1.066191 -1.347051 5 6 0 2.066182 1.022709 -0.454878 6 1 0 1.615478 0.108686 1.350252 7 1 0 2.613577 1.834188 -0.014528 8 1 0 1.986685 1.028081 -1.526878 9 6 0 -0.730578 -1.089760 0.262431 10 6 0 -1.519070 0.076548 -0.277698 11 1 0 -1.206486 -2.017941 -0.042584 12 1 0 -0.725665 -1.066147 1.347049 13 6 0 -2.066117 1.022839 0.454880 14 1 0 -1.615471 0.108791 -1.350252 15 1 0 -2.613460 1.834353 0.014532 16 1 0 -1.986620 1.028204 1.526880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507890 0.000000 3 H 1.086757 2.130697 0.000000 4 H 1.084887 2.138936 1.751622 0.000000 5 C 2.506747 1.315826 3.198871 2.637545 0.000000 6 H 2.195519 1.077360 2.529871 3.073706 2.072937 7 H 3.486709 2.091165 4.101586 3.708406 1.073334 8 H 2.768077 2.093025 3.514374 2.451256 1.074958 9 C 1.552499 2.534012 2.159100 2.170583 3.577558 10 C 2.534012 3.088493 3.452208 2.736402 3.712230 11 H 2.159100 3.452208 2.414347 2.518016 4.486189 12 H 2.170583 2.736402 2.518016 3.060120 3.924879 13 C 3.577558 3.712230 4.486189 3.924879 4.231260 14 H 2.850194 3.532230 3.798159 2.619388 3.897630 15 H 4.450791 4.498591 5.425178 4.627782 4.772648 16 H 3.882061 3.841378 4.655934 4.472370 4.511386 6 7 8 9 10 6 H 0.000000 7 H 2.415819 0.000000 8 H 3.043183 1.824829 0.000000 9 C 2.850194 4.450791 3.882061 0.000000 10 C 3.532230 4.498591 3.841378 1.507890 0.000000 11 H 3.798159 5.425178 4.655934 1.086757 2.130697 12 H 2.619388 4.627782 4.472370 1.084887 2.138936 13 C 3.897630 4.772648 4.511386 2.506747 1.315826 14 H 4.210909 4.758781 3.721804 2.195519 1.077360 15 H 4.758781 5.227118 4.918064 3.486709 2.091165 16 H 3.721804 4.918064 5.011246 2.768077 2.093025 11 12 13 14 15 11 H 0.000000 12 H 1.751622 0.000000 13 C 3.198871 2.637545 0.000000 14 H 2.529871 3.073706 2.072937 0.000000 15 H 4.101586 3.708406 1.073334 2.415819 0.000000 16 H 3.514374 2.451256 1.074958 3.043183 1.824829 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): 5.5319871 2.2751512 1.8235267 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 219.2374401492 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=4687208. SCF Done: E(RHF) = -231.691578227 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= 1.71D+01 2.13D+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= 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= 6.33D-10 3.96D-06. 20 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= 6.57D-15 1.56D-08. Inverted reduced A of dimension 311 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 0.000016958 -0.000000118 0.000031545 2 6 0.000154334 0.000370340 -0.000099028 3 1 -0.000015088 0.000029867 0.000000482 4 1 0.000009156 -0.000001712 0.000039821 5 6 0.000028430 -0.000378216 -0.000027868 6 1 -0.000028459 0.000064088 -0.000328357 7 1 0.000012456 -0.000007872 -0.000029087 8 1 0.000039866 -0.000076384 0.000339749 9 6 -0.000016958 -0.000000117 -0.000031545 10 6 -0.000154311 0.000370350 0.000099028 11 1 0.000015090 0.000029866 -0.000000482 12 1 -0.000009156 -0.000001712 -0.000039821 13 6 -0.000028454 -0.000378215 0.000027867 14 1 0.000028463 0.000064086 0.000328357 15 1 -0.000012457 -0.000007871 0.000029087 16 1 -0.000039871 -0.000076381 -0.000339750 ------------------------------------------------------------------- Cartesian Forces: Max 0.000378216 RMS 0.000152225 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 = 0.31419 NET REACTION COORDINATE UP TO THIS POINT = 13.50668 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001437 Calculation of FORWARD path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -231.619322 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 0.00000 0.00000 2 -0.00123 0.31424 3 -0.00465 0.62837 4 -0.00964 0.94250 5 -0.01551 1.25660 6 -0.02166 1.57069 7 -0.02766 1.88476 8 -0.03324 2.19877 9 -0.03821 2.51268 10 -0.04254 2.82648 11 -0.04628 3.14027 12 -0.04954 3.45418 13 -0.05239 3.76823 14 -0.05490 4.08236 15 -0.05711 4.39652 16 -0.05906 4.71070 17 -0.06078 5.02489 18 -0.06230 5.33908 19 -0.06363 5.65326 20 -0.06480 5.96745 21 -0.06583 6.28164 22 -0.06674 6.59584 23 -0.06753 6.91004 24 -0.06823 7.22425 25 -0.06883 7.53847 26 -0.06935 7.85269 27 -0.06980 8.16690 28 -0.07018 8.48108 29 -0.07050 8.79524 30 -0.07076 9.10933 31 -0.07098 9.42334 32 -0.07116 9.73728 33 -0.07132 10.05117 34 -0.07145 10.36508 35 -0.07156 10.67908 36 -0.07167 10.99317 37 -0.07176 11.30732 38 -0.07185 11.62151 39 -0.07193 11.93570 40 -0.07201 12.24990 41 -0.07208 12.56409 42 -0.07215 12.87829 43 -0.07221 13.19249 44 -0.07226 13.50668 -------------------------------------------------------------------------- Total number of points: 43 Total number of gradient calculations: 44 Total number of Hessian calculations: 44 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.730508 -1.089806 -0.262433 2 6 0 1.519075 0.076451 0.277698 3 1 0 1.206358 -2.018017 0.042580 4 1 0 0.725597 -1.066191 -1.347051 5 6 0 2.066182 1.022709 -0.454878 6 1 0 1.615478 0.108686 1.350252 7 1 0 2.613577 1.834188 -0.014528 8 1 0 1.986685 1.028081 -1.526878 9 6 0 -0.730578 -1.089760 0.262431 10 6 0 -1.519070 0.076548 -0.277698 11 1 0 -1.206486 -2.017941 -0.042584 12 1 0 -0.725665 -1.066147 1.347049 13 6 0 -2.066117 1.022839 0.454880 14 1 0 -1.615471 0.108791 -1.350252 15 1 0 -2.613460 1.834353 0.014532 16 1 0 -1.986620 1.028204 1.526880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507890 0.000000 3 H 1.086757 2.130697 0.000000 4 H 1.084887 2.138936 1.751622 0.000000 5 C 2.506747 1.315826 3.198871 2.637545 0.000000 6 H 2.195519 1.077360 2.529871 3.073706 2.072937 7 H 3.486709 2.091165 4.101586 3.708406 1.073334 8 H 2.768077 2.093025 3.514374 2.451256 1.074958 9 C 1.552499 2.534012 2.159100 2.170583 3.577558 10 C 2.534012 3.088493 3.452208 2.736402 3.712230 11 H 2.159100 3.452208 2.414347 2.518016 4.486189 12 H 2.170583 2.736402 2.518016 3.060120 3.924879 13 C 3.577558 3.712230 4.486189 3.924879 4.231260 14 H 2.850194 3.532230 3.798159 2.619388 3.897630 15 H 4.450791 4.498591 5.425178 4.627782 4.772648 16 H 3.882061 3.841378 4.655934 4.472370 4.511386 6 7 8 9 10 6 H 0.000000 7 H 2.415819 0.000000 8 H 3.043183 1.824829 0.000000 9 C 2.850194 4.450791 3.882061 0.000000 10 C 3.532230 4.498591 3.841378 1.507890 0.000000 11 H 3.798159 5.425178 4.655934 1.086757 2.130697 12 H 2.619388 4.627782 4.472370 1.084887 2.138936 13 C 3.897630 4.772648 4.511386 2.506747 1.315826 14 H 4.210909 4.758781 3.721804 2.195519 1.077360 15 H 4.758781 5.227118 4.918064 3.486709 2.091165 16 H 3.721804 4.918064 5.011246 2.768077 2.093025 11 12 13 14 15 11 H 0.000000 12 H 1.751622 0.000000 13 C 3.198871 2.637545 0.000000 14 H 2.529871 3.073706 2.072937 0.000000 15 H 4.101586 3.708406 1.073334 2.415819 0.000000 16 H 3.514374 2.451256 1.074958 3.043183 1.824829 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): 5.5319871 2.2751512 1.8235267 ********************************************************************** 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 -1.04754 -0.97663 -0.86529 Alpha occ. eigenvalues -- -0.75725 -0.75501 -0.64812 -0.63606 -0.60050 Alpha occ. eigenvalues -- -0.59507 -0.55595 -0.51981 -0.50201 -0.47245 Alpha occ. eigenvalues -- -0.46663 -0.36019 -0.35703 Alpha virt. eigenvalues -- 0.19224 0.19376 0.28429 0.28988 0.30611 Alpha virt. eigenvalues -- 0.32734 0.33149 0.35857 0.36341 0.37605 Alpha virt. eigenvalues -- 0.38447 0.38618 0.43686 0.50320 0.52774 Alpha virt. eigenvalues -- 0.59480 0.61904 0.84929 0.89768 0.93256 Alpha virt. eigenvalues -- 0.94326 0.95040 1.01878 1.02724 1.05436 Alpha virt. eigenvalues -- 1.08895 1.09175 1.11824 1.12264 1.14753 Alpha virt. eigenvalues -- 1.19776 1.22825 1.28143 1.30643 1.34600 Alpha virt. eigenvalues -- 1.34963 1.37096 1.40116 1.40354 1.44198 Alpha virt. eigenvalues -- 1.46271 1.48949 1.62491 1.62996 1.66648 Alpha virt. eigenvalues -- 1.71649 1.77849 1.97616 2.18219 2.27668 Alpha virt. eigenvalues -- 2.48298 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.459648 0.268851 0.387635 0.391173 -0.078621 -0.041344 2 C 0.268851 5.267903 -0.048453 -0.049947 0.548308 0.398273 3 H 0.387635 -0.048453 0.504491 -0.023300 0.000916 -0.000442 4 H 0.391173 -0.049947 -0.023300 0.500302 0.001886 0.002264 5 C -0.078621 0.548308 0.000916 0.001886 5.185856 -0.040427 6 H -0.041344 0.398273 -0.000442 0.002264 -0.040427 0.462427 7 H 0.002621 -0.051179 -0.000063 0.000054 0.396277 -0.002170 8 H -0.002003 -0.054758 0.000067 0.002350 0.399826 0.002328 9 C 0.246638 -0.091712 -0.044727 -0.041276 0.000742 -0.000210 10 C -0.091712 0.001071 0.003914 -0.001502 0.000819 0.000144 11 H -0.044727 0.003914 -0.001540 -0.000988 -0.000048 -0.000032 12 H -0.041276 -0.001502 -0.000988 0.002894 0.000118 0.001932 13 C 0.000742 0.000819 -0.000048 0.000118 -0.000011 0.000025 14 H -0.000210 0.000144 -0.000032 0.001932 0.000025 0.000013 15 H -0.000071 0.000007 0.000001 0.000000 0.000009 0.000000 16 H -0.000006 0.000060 0.000000 0.000006 0.000002 0.000032 7 8 9 10 11 12 1 C 0.002621 -0.002003 0.246638 -0.091712 -0.044727 -0.041276 2 C -0.051179 -0.054758 -0.091712 0.001071 0.003914 -0.001502 3 H -0.000063 0.000067 -0.044727 0.003914 -0.001540 -0.000988 4 H 0.000054 0.002350 -0.041276 -0.001502 -0.000988 0.002894 5 C 0.396277 0.399826 0.000742 0.000819 -0.000048 0.000118 6 H -0.002170 0.002328 -0.000210 0.000144 -0.000032 0.001932 7 H 0.467701 -0.021811 -0.000071 0.000007 0.000001 0.000000 8 H -0.021811 0.471514 -0.000006 0.000060 0.000000 0.000006 9 C -0.000071 -0.000006 5.459648 0.268851 0.387635 0.391173 10 C 0.000007 0.000060 0.268851 5.267903 -0.048453 -0.049947 11 H 0.000001 0.000000 0.387635 -0.048453 0.504491 -0.023300 12 H 0.000000 0.000006 0.391173 -0.049947 -0.023300 0.500302 13 C 0.000009 0.000002 -0.078621 0.548308 0.000916 0.001886 14 H 0.000000 0.000032 -0.041344 0.398273 -0.000442 0.002264 15 H 0.000000 0.000000 0.002621 -0.051179 -0.000063 0.000054 16 H 0.000000 0.000000 -0.002003 -0.054758 0.000067 0.002350 13 14 15 16 1 C 0.000742 -0.000210 -0.000071 -0.000006 2 C 0.000819 0.000144 0.000007 0.000060 3 H -0.000048 -0.000032 0.000001 0.000000 4 H 0.000118 0.001932 0.000000 0.000006 5 C -0.000011 0.000025 0.000009 0.000002 6 H 0.000025 0.000013 0.000000 0.000032 7 H 0.000009 0.000000 0.000000 0.000000 8 H 0.000002 0.000032 0.000000 0.000000 9 C -0.078621 -0.041344 0.002621 -0.002003 10 C 0.548308 0.398273 -0.051179 -0.054758 11 H 0.000916 -0.000442 -0.000063 0.000067 12 H 0.001886 0.002264 0.000054 0.002350 13 C 5.185856 -0.040427 0.396277 0.399826 14 H -0.040427 0.462427 -0.002170 0.002328 15 H 0.396277 -0.002170 0.467701 -0.021811 16 H 0.399826 0.002328 -0.021811 0.471514 Mulliken atomic charges: 1 1 C -0.457337 2 C -0.191798 3 H 0.222570 4 H 0.214036 5 C -0.415677 6 H 0.217189 7 H 0.208623 8 H 0.202395 9 C -0.457337 10 C -0.191798 11 H 0.222570 12 H 0.214036 13 C -0.415677 14 H 0.217189 15 H 0.208623 16 H 0.202395 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.020732 2 C 0.025391 5 C -0.004659 9 C -0.020732 10 C 0.025391 13 C -0.004659 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.098501 2 C 0.010907 3 H -0.041560 4 H -0.019434 5 C -0.129350 6 H 0.012438 7 H 0.033176 8 H 0.035322 9 C 0.098501 10 C 0.010907 11 H -0.041560 12 H -0.019434 13 C -0.129350 14 H 0.012438 15 H 0.033176 16 H 0.035322 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.037507 2 C 0.023345 3 H 0.000000 4 H 0.000000 5 C -0.060852 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.037507 10 C 0.023345 11 H 0.000000 12 H 0.000000 13 C -0.060852 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 723.6560 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.3630 Z= 0.0000 Tot= 0.3630 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.9480 YY= -38.1934 ZZ= -36.3213 XY= 0.0001 XZ= 0.5908 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1271 YY= 0.6275 ZZ= 2.4996 XY= 0.0001 XZ= 0.5908 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0007 YYY= -0.6032 ZZZ= 0.0000 XYY= -0.0005 XXY= 7.6788 XXZ= -0.0001 XZZ= 0.0000 YZZ= 1.1675 YYZ= 0.0001 XYZ= -0.9360 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -680.0848 YYYY= -258.8241 ZZZZ= -99.8245 XXXY= 0.0090 XXXZ= 38.0348 YYYX= 0.0043 YYYZ= -0.0012 ZZZX= 28.6806 ZZZY= -0.0010 XXYY= -131.7568 XXZZ= -117.7448 YYZZ= -63.0293 XXYZ= -0.0005 YYXZ= 11.5266 ZZXY= 0.0017 N-N= 2.192374401492D+02 E-N=-9.767362269944D+02 KE= 2.312753380456D+02 Exact polarizability: 49.831 0.000 62.054 -6.358 0.000 55.820 Approx polarizability: 36.606 0.001 52.563 -4.463 0.000 52.010 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000016958 -0.000000118 0.000031545 2 6 0.000154334 0.000370340 -0.000099028 3 1 -0.000015088 0.000029867 0.000000482 4 1 0.000009156 -0.000001712 0.000039821 5 6 0.000028430 -0.000378216 -0.000027868 6 1 -0.000028459 0.000064088 -0.000328357 7 1 0.000012456 -0.000007872 -0.000029087 8 1 0.000039866 -0.000076384 0.000339749 9 6 -0.000016958 -0.000000117 -0.000031545 10 6 -0.000154311 0.000370350 0.000099028 11 1 0.000015090 0.000029866 -0.000000482 12 1 -0.000009156 -0.000001712 -0.000039821 13 6 -0.000028454 -0.000378215 0.000027867 14 1 0.000028463 0.000064086 0.000328357 15 1 -0.000012457 -0.000007871 0.000029087 16 1 -0.000039871 -0.000076381 -0.000339750 ------------------------------------------------------------------- Cartesian Forces: Max 0.000378216 RMS 0.000152225 This type of calculation cannot be archived. THERE ARE TWO THINGS THAT EVERYBODY THINKS THEY CAN DO BETTER THAN ANYONE ELSE - PUNCH THE FIRE, AND EDIT A DAILY PAPER. -- UNCLE ESEK, "CENTURY MAGAZINE", 1885 Job cpu time: 0 days 0 hours 16 minutes 31.9 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 27 16:19:36 2012.