Entering Link 1 = C:\G09W\l1.exe PID= 2820. 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. 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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: EM64W-G09RevC.01 23-Sep-2011 27-Oct-2012 ****************************************** %chk=\\ic.ac.uk\homes\adt10\Desktop\hf opt chair irc calc always both direction. chk -------------------------------------------------------- # irc=(maxpoints=50,calcall) rhf/3-21g geom=connectivity -------------------------------------------------------- 1/10=4,18=10,38=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=1,16=1,25=1,30=1,71=2,116=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 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=10,42=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=1,16=1,25=1,30=1,71=2,116=1/1,2,3; 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=10,42=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 0.97619 -1.206 -0.25689 H 1.29998 -2.12573 0.19805 H 0.82207 -1.2776 -1.31762 C 1.41232 -0.00004 0.27745 C 0.97628 1.20605 -0.25672 H 1.80419 -0.00013 1.27939 H 1.29995 2.12568 0.1985 H 0.82221 1.27789 -1.31743 C -0.97618 -1.20601 0.25689 H -1.29996 -2.12575 -0.19804 H -0.82205 -1.2776 1.31762 C -1.41232 -0.00005 -0.27745 C -0.97629 1.20604 0.25672 H -1.80419 -0.00015 -1.27939 H -1.29997 2.12567 -0.19849 H -0.82222 1.27788 1.31743 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. 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 0.976194 -1.206002 -0.256895 2 1 0 1.299981 -2.125734 0.198047 3 1 0 0.822069 -1.277601 -1.317617 4 6 0 1.412319 -0.000041 0.277452 5 6 0 0.976282 1.206046 -0.256724 6 1 0 1.804188 -0.000134 1.279390 7 1 0 1.299948 2.125683 0.198496 8 1 0 0.822213 1.277885 -1.317429 9 6 0 -0.976184 -1.206010 0.256895 10 1 0 -1.299965 -2.125746 -0.198043 11 1 0 -0.822049 -1.277604 1.317615 12 6 0 -1.412320 -0.000053 -0.277453 13 6 0 -0.976292 1.206036 0.256725 14 1 0 -1.804187 -0.000149 -1.279392 15 1 0 -1.299968 2.125671 -0.198495 16 1 0 -0.822221 1.277875 1.317428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075973 0.000000 3 H 1.074250 1.801379 0.000000 4 C 1.389270 2.130140 2.127157 0.000000 5 C 2.412048 3.378218 2.705139 1.389287 0.000000 6 H 2.121288 2.437561 3.056293 1.075845 2.121307 7 H 3.378213 4.251417 3.756236 2.130156 1.075973 8 H 2.705206 3.756269 2.555486 2.127196 1.074240 9 C 2.018851 2.455664 2.391218 2.675766 3.145463 10 H 2.455665 2.629944 2.544764 3.478677 4.035539 11 H 2.391211 2.544754 3.106054 2.776060 3.446891 12 C 2.675769 3.478678 2.776070 2.878629 2.675916 13 C 3.145463 4.035537 3.446898 2.675914 2.018954 14 H 3.198454 4.041881 2.920713 3.573468 3.198713 15 H 4.035390 4.999143 4.163860 3.478747 2.455691 16 H 3.447091 4.164291 4.022140 2.776291 2.391177 6 7 8 9 10 6 H 0.000000 7 H 2.437557 0.000000 8 H 3.056317 1.801394 0.000000 9 C 3.198453 4.035388 3.447094 0.000000 10 H 4.041881 4.999143 4.164296 1.075973 0.000000 11 H 2.920704 4.163851 4.022136 1.074249 1.801380 12 C 3.573470 3.478747 2.776295 1.389271 2.130140 13 C 3.198713 2.455689 2.391180 2.412046 3.378217 14 H 4.423544 4.042149 2.921095 2.121289 2.437564 15 H 4.042150 2.630051 2.544486 3.378211 4.251417 16 H 2.921092 2.544482 3.105903 2.705202 3.756265 11 12 13 14 15 11 H 0.000000 12 C 2.127157 0.000000 13 C 2.705134 1.389287 0.000000 14 H 3.056294 1.075845 2.121308 0.000000 15 H 3.756231 2.130155 1.075973 2.437557 0.000000 16 H 2.555479 2.127196 1.074239 3.056318 1.801394 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): 4.5916876 4.0370677 2.4731390 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 231.8050662975 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) = -231.619322042 A.U. after 11 cycles Convg = 0.3172D-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 3.37D+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= 8.09D-01 2.27D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.64D-03 2.23D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.31D-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 7.08D-06. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.32D-12 3.97D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.54D-14 2.28D-08. Inverted reduced A of dimension 318 with in-core refinement. Isotropic polarizability for W= 0.000000 61.60 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 -- -11.17061 -11.16998 -11.16990 -11.16969 -11.15032 Alpha occ. eigenvalues -- -11.15031 -1.10070 -1.03222 -0.95539 -0.87195 Alpha occ. eigenvalues -- -0.76468 -0.74768 -0.65475 -0.63079 -0.60688 Alpha occ. eigenvalues -- -0.57217 -0.52887 -0.50797 -0.50768 -0.50290 Alpha occ. eigenvalues -- -0.47900 -0.33743 -0.28089 Alpha virt. eigenvalues -- 0.14394 0.20725 0.28001 0.28799 0.30969 Alpha virt. eigenvalues -- 0.32782 0.33096 0.34128 0.37758 0.38020 Alpha virt. eigenvalues -- 0.38454 0.38828 0.41871 0.53023 0.53983 Alpha virt. eigenvalues -- 0.57307 0.57343 0.88007 0.88860 0.89373 Alpha virt. eigenvalues -- 0.93600 0.97948 0.98256 1.06956 1.07136 Alpha virt. eigenvalues -- 1.07499 1.09165 1.12114 1.14722 1.20036 Alpha virt. eigenvalues -- 1.26132 1.28943 1.29566 1.31548 1.33174 Alpha virt. eigenvalues -- 1.34288 1.38375 1.40633 1.41968 1.43381 Alpha virt. eigenvalues -- 1.45981 1.48851 1.61262 1.62729 1.67714 Alpha virt. eigenvalues -- 1.77737 1.95941 2.00085 2.28259 2.30893 Alpha virt. eigenvalues -- 2.75518 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373981 0.387633 0.397095 0.438389 -0.112997 -0.042389 2 H 0.387633 0.471729 -0.024072 -0.044456 0.003390 -0.002379 3 H 0.397095 -0.024072 0.474446 -0.049728 0.000555 0.002276 4 C 0.438389 -0.044456 -0.049728 5.304075 0.438450 0.407708 5 C -0.112997 0.003390 0.000555 0.438450 5.373943 -0.042384 6 H -0.042389 -0.002379 0.002276 0.407708 -0.042384 0.468761 7 H 0.003390 -0.000062 -0.000042 -0.044458 0.387632 -0.002379 8 H 0.000555 -0.000042 0.001858 -0.049722 0.397096 0.002275 9 C 0.093274 -0.010606 -0.021100 -0.056019 -0.018477 0.000216 10 H -0.010606 -0.000296 -0.000567 0.001090 0.000188 -0.000017 11 H -0.021100 -0.000567 0.000964 -0.006416 0.000462 0.000400 12 C -0.056019 0.001090 -0.006416 -0.052763 -0.055994 0.000010 13 C -0.018477 0.000188 0.000462 -0.055994 0.093207 0.000218 14 H 0.000216 -0.000017 0.000400 0.000010 0.000218 0.000004 15 H 0.000188 0.000000 -0.000011 0.001090 -0.010602 -0.000017 16 H 0.000462 -0.000011 -0.000005 -0.006414 -0.021097 0.000399 7 8 9 10 11 12 1 C 0.003390 0.000555 0.093274 -0.010606 -0.021100 -0.056019 2 H -0.000062 -0.000042 -0.010606 -0.000296 -0.000567 0.001090 3 H -0.000042 0.001858 -0.021100 -0.000567 0.000964 -0.006416 4 C -0.044458 -0.049722 -0.056019 0.001090 -0.006416 -0.052763 5 C 0.387632 0.397096 -0.018477 0.000188 0.000462 -0.055994 6 H -0.002379 0.002275 0.000216 -0.000017 0.000400 0.000010 7 H 0.471736 -0.024073 0.000188 0.000000 -0.000011 0.001090 8 H -0.024073 0.474430 0.000462 -0.000011 -0.000005 -0.006414 9 C 0.000188 0.000462 5.373981 0.387634 0.397095 0.438389 10 H 0.000000 -0.000011 0.387634 0.471729 -0.024072 -0.044456 11 H -0.000011 -0.000005 0.397095 -0.024072 0.474445 -0.049728 12 C 0.001090 -0.006414 0.438389 -0.044456 -0.049728 5.304074 13 C -0.010602 -0.021097 -0.112998 0.003390 0.000555 0.438450 14 H -0.000017 0.000399 -0.042388 -0.002379 0.002276 0.407708 15 H -0.000296 -0.000567 0.003390 -0.000062 -0.000042 -0.044458 16 H -0.000567 0.000964 0.000555 -0.000042 0.001858 -0.049722 13 14 15 16 1 C -0.018477 0.000216 0.000188 0.000462 2 H 0.000188 -0.000017 0.000000 -0.000011 3 H 0.000462 0.000400 -0.000011 -0.000005 4 C -0.055994 0.000010 0.001090 -0.006414 5 C 0.093207 0.000218 -0.010602 -0.021097 6 H 0.000218 0.000004 -0.000017 0.000399 7 H -0.010602 -0.000017 -0.000296 -0.000567 8 H -0.021097 0.000399 -0.000567 0.000964 9 C -0.112998 -0.042388 0.003390 0.000555 10 H 0.003390 -0.002379 -0.000062 -0.000042 11 H 0.000555 0.002276 -0.000042 0.001858 12 C 0.438450 0.407708 -0.044458 -0.049722 13 C 5.373943 -0.042384 0.387632 0.397096 14 H -0.042384 0.468761 -0.002379 0.002275 15 H 0.387632 -0.002379 0.471736 -0.024073 16 H 0.397096 0.002275 -0.024073 0.474429 Mulliken atomic charges: 1 1 C -0.433595 2 H 0.218478 3 H 0.223886 4 C -0.224841 5 C -0.433589 6 H 0.207298 7 H 0.218471 8 H 0.223893 9 C -0.433595 10 H 0.218478 11 H 0.223886 12 C -0.224841 13 C -0.433589 14 H 0.207298 15 H 0.218471 16 H 0.223893 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008768 4 C -0.017543 5 C 0.008775 9 C 0.008769 12 C -0.017544 13 C 0.008775 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.084333 2 H 0.018118 3 H -0.009754 4 C -0.212915 5 C 0.084314 6 H 0.027519 7 H 0.018122 8 H -0.009738 9 C 0.084334 10 H 0.018118 11 H -0.009753 12 C -0.212916 13 C 0.084315 14 H 0.027519 15 H 0.018122 16 H -0.009738 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.092697 2 H 0.000000 3 H 0.000000 4 C -0.185396 5 C 0.092698 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.092698 10 H 0.000000 11 H 0.000000 12 C -0.185396 13 C 0.092699 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 569.6359 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0001 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3817 YY= -35.6418 ZZ= -36.8781 XY= 0.0000 XZ= 2.0267 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4145 YY= 3.3254 ZZ= 2.0891 XY= 0.0000 XZ= 2.0267 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0002 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.0017 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0009 YYZ= 0.0000 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.3415 YYYY= -308.1517 ZZZZ= -86.4946 XXXY= -0.0003 XXXZ= 13.2308 YYYX= -0.0001 YYYZ= 0.0001 ZZZX= 2.6575 ZZZY= 0.0000 XXYY= -111.4419 XXZZ= -73.4195 YYZZ= -68.8203 XXYZ= 0.0000 YYXZ= 4.0262 ZZXY= 0.0000 N-N= 2.318050662975D+02 E-N=-1.001952287643D+03 KE= 2.312290460477D+02 Exact polarizability: 64.158 0.000 70.900 5.828 0.000 49.752 Approx polarizability: 63.894 0.000 69.138 7.415 0.000 45.874 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 0.000078346 -0.000070344 -0.000061397 2 1 0.000026922 -0.000016990 0.000006278 3 1 0.000006899 -0.000010493 -0.000005249 4 6 0.000002342 0.000034226 0.000045503 5 6 0.000095729 0.000038740 -0.000044534 6 1 0.000009159 0.000001008 -0.000000334 7 1 0.000031504 0.000016031 0.000001579 8 1 0.000009578 0.000007849 -0.000010935 9 6 -0.000078420 -0.000070132 0.000060210 10 1 -0.000026744 -0.000017017 -0.000006250 11 1 -0.000007439 -0.000010615 0.000005973 12 6 -0.000001372 0.000033757 -0.000045069 13 6 -0.000096148 0.000039168 0.000043502 14 1 -0.000009418 0.000000953 0.000000614 15 1 -0.000031222 0.000015954 -0.000001416 16 1 -0.000009717 0.000007907 0.000011526 ------------------------------------------------------------------- Cartesian Forces: Max 0.000096148 RMS 0.000037360 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.3144 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.998972 -1.202517 -0.260123 2 1 0 1.299860 -2.126852 0.200228 3 1 0 0.811546 -1.275203 -1.314823 4 6 0 1.412319 -0.006979 0.277451 5 6 0 0.953503 1.209531 -0.253500 6 1 0 1.804190 -0.003016 1.279389 7 1 0 1.300063 2.124567 0.196318 8 1 0 0.832748 1.280286 -1.320226 9 6 0 -0.998961 -1.202525 0.260123 10 1 0 -1.299843 -2.126864 -0.200224 11 1 0 -0.811527 -1.275206 1.314821 12 6 0 -1.412320 -0.006991 -0.277452 13 6 0 -0.953513 1.209522 0.253500 14 1 0 -1.804189 -0.003031 -1.279391 15 1 0 -1.300083 2.124555 -0.196316 16 1 0 -0.832757 1.280276 1.320225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075571 0.000000 3 H 1.073687 1.805308 0.000000 4 C 1.374464 2.124258 2.122418 0.000000 5 C 2.412485 3.384861 2.705635 1.404392 0.000000 6 H 2.111226 2.435081 3.055117 1.075853 2.131592 7 H 3.371718 4.251421 3.752417 2.136041 1.076908 8 H 2.704766 3.760128 2.555583 2.132024 1.075869 9 C 2.064557 2.478417 2.400766 2.691450 3.145463 10 H 2.478419 2.630365 2.534881 3.475328 4.026405 11 H 2.400759 2.534872 3.090210 2.762250 3.427664 12 C 2.691452 3.475329 2.762261 2.878628 2.660380 13 C 3.145463 4.026403 3.427671 2.660378 1.973262 14 H 3.214870 4.041659 2.908909 3.573471 3.182393 15 H 4.044643 4.999142 4.155526 3.482100 2.432939 16 H 3.466554 4.172646 4.022150 2.790120 2.381668 6 7 8 9 10 6 H 0.000000 7 H 2.440040 0.000000 8 H 3.057542 1.797526 0.000000 9 C 3.214869 4.044641 3.466556 0.000000 10 H 4.041659 4.999142 4.172651 1.075571 0.000000 11 H 2.908900 4.155516 4.022145 1.073686 1.805308 12 C 3.573473 3.482100 2.790124 1.374464 2.124259 13 C 3.182393 2.432938 2.381670 2.412484 3.384860 14 H 4.423546 4.042372 2.932918 2.111227 2.435084 15 H 4.042373 2.629624 2.554395 3.371716 4.251421 16 H 2.932916 2.554391 3.121841 2.704762 3.760125 11 12 13 14 15 11 H 0.000000 12 C 2.122417 0.000000 13 C 2.705630 1.404392 0.000000 14 H 3.055118 1.075853 2.131593 0.000000 15 H 3.752413 2.136041 1.076908 2.440040 0.000000 16 H 2.555576 2.132023 1.075868 3.057542 1.797526 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): 4.5915885 4.0362341 2.4728099 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 231.8038435467 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) = -231.620545412 A.U. after 10 cycles Convg = 0.7769D-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 3.31D+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= 7.82D-01 2.24D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.80D-03 2.10D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.11D-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 6.10D-06. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.91D-12 3.57D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.68D-14 2.24D-08. Inverted reduced A of dimension 319 with in-core refinement. Isotropic polarizability for W= 0.000000 61.34 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 0.012634774 0.001156083 -0.002258953 2 1 0.000084098 0.000073264 0.000017374 3 1 -0.000485755 0.000149510 0.000491509 4 6 0.000060875 -0.003520217 0.000396476 5 6 -0.012580587 0.002376768 0.001501542 6 1 0.000059050 -0.000132558 -0.000015194 7 1 0.000027687 -0.000177898 -0.000164775 8 1 0.000408209 0.000075066 0.000242274 9 6 -0.012634862 0.001156197 0.002257786 10 1 -0.000083921 0.000073239 -0.000017353 11 1 0.000485213 0.000149389 -0.000490801 12 6 -0.000059876 -0.003520683 -0.000396039 13 6 0.012580163 0.002377308 -0.001502577 14 1 -0.000059315 -0.000132614 0.000015477 15 1 -0.000027401 -0.000177974 0.000164939 16 1 -0.000408352 0.000075120 -0.000241684 ------------------------------------------------------------------- Cartesian Forces: Max 0.012634862 RMS 0.003794875 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 1 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31438 NET REACTION COORDINATE UP TO THIS POINT = 0.31438 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.021994 -1.199936 -0.263557 2 1 0 1.302661 -2.127794 0.201305 3 1 0 0.800373 -1.272691 -1.310725 4 6 0 1.412300 -0.013479 0.277900 5 6 0 0.930799 1.213475 -0.250196 6 1 0 1.805915 -0.005662 1.279098 7 1 0 1.300937 2.123248 0.193640 8 1 0 0.840861 1.282374 -1.321271 9 6 0 -1.021983 -1.199944 0.263557 10 1 0 -1.302642 -2.127806 -0.201303 11 1 0 -0.800360 -1.272695 1.310725 12 6 0 -1.412300 -0.013491 -0.277900 13 6 0 -0.930809 1.213466 0.250196 14 1 0 -1.805916 -0.005678 -1.279098 15 1 0 -1.300955 2.123237 -0.193638 16 1 0 -0.840872 1.282365 1.321271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075078 0.000000 3 H 1.072833 1.808239 0.000000 4 C 1.361321 2.118542 2.117498 0.000000 5 C 2.415170 3.392081 2.706058 1.419910 0.000000 6 H 2.102523 2.432765 3.053467 1.075821 2.142630 7 H 3.366064 4.251049 3.747810 2.141285 1.077812 8 H 2.704335 3.763076 2.555407 2.136147 1.077050 9 C 2.110850 2.503747 2.409281 2.708069 3.146727 10 H 2.503747 2.636228 2.526799 3.474324 4.019304 11 H 2.409280 2.526797 3.071538 2.747402 3.407995 12 C 2.708070 3.474325 2.747405 2.878764 2.645057 13 C 3.146727 4.019304 3.407997 2.645056 1.927687 14 H 3.233365 4.044530 2.898114 3.575083 3.167741 15 H 4.055176 5.000606 4.146780 3.485635 2.410724 16 H 3.484790 4.180699 4.018631 2.800824 2.369192 6 7 8 9 10 6 H 0.000000 7 H 2.442433 0.000000 8 H 3.058151 1.792678 0.000000 9 C 3.233363 4.055175 3.484791 0.000000 10 H 4.044528 5.000606 4.180701 1.075078 0.000000 11 H 2.898110 4.146777 4.018630 1.072833 1.808239 12 C 3.575082 3.485636 2.800826 1.361321 2.118542 13 C 3.167739 2.410724 2.369193 2.415169 3.392081 14 H 4.426024 4.043985 2.943856 2.102524 2.432766 15 H 4.043984 2.630556 2.562417 3.366063 4.251050 16 H 2.943853 2.562416 3.132292 2.704333 3.763074 11 12 13 14 15 11 H 0.000000 12 C 2.117498 0.000000 13 C 2.706056 1.419910 0.000000 14 H 3.053467 1.075821 2.142631 0.000000 15 H 3.747807 2.141285 1.077812 2.442434 0.000000 16 H 2.555403 2.136147 1.077050 3.058151 1.792678 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): 4.5887042 4.0329563 2.4705188 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 231.7716253159 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) = -231.623965161 A.U. after 10 cycles Convg = 0.7375D-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 3.14D+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= 7.72D-01 2.17D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.21D-03 1.80D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.72D-05 1.46D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.76D-07 9.75D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.84D-09 8.18D-06. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.32D-12 4.27D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.12D-14 2.41D-08. Inverted reduced A of dimension 318 with in-core refinement. Isotropic polarizability for W= 0.000000 60.62 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 0.022764300 0.001857646 -0.003959443 2 1 0.000357581 0.000017756 -0.000002175 3 1 -0.000824145 0.000251234 0.000675156 4 6 0.000020856 -0.005630986 0.000683578 5 6 -0.022798516 0.003835470 0.003329802 6 1 0.000164638 -0.000212810 -0.000036047 7 1 -0.000081794 -0.000254421 -0.000249299 8 1 0.000532591 0.000136122 0.000222315 9 6 -0.022764411 0.001857309 0.003959316 10 1 -0.000357563 0.000017781 0.000002141 11 1 0.000824109 0.000251186 -0.000675020 12 6 -0.000020653 -0.005630978 -0.000683507 13 6 0.022798441 0.003835761 -0.003329785 14 1 -0.000164617 -0.000212815 0.000036055 15 1 0.000081790 -0.000254403 0.000249260 16 1 -0.000532607 0.000136148 -0.000222347 ------------------------------------------------------------------- Cartesian Forces: Max 0.022798516 RMS 0.006822065 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 = 0.31428 NET REACTION COORDINATE UP TO THIS POINT = 0.62866 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.045012 -1.198016 -0.267264 2 1 0 1.308558 -2.128631 0.201217 3 1 0 0.790154 -1.270124 -1.306142 4 6 0 1.412246 -0.019061 0.278577 5 6 0 0.907784 1.217161 -0.246555 6 1 0 1.808411 -0.007818 1.278684 7 1 0 1.299854 2.121710 0.191310 8 1 0 0.846168 1.284058 -1.320987 9 6 0 -1.045001 -1.198024 0.267264 10 1 0 -1.308539 -2.128642 -0.201216 11 1 0 -0.790141 -1.270129 1.306141 12 6 0 -1.412246 -0.019073 -0.278578 13 6 0 -0.907794 1.217153 0.246555 14 1 0 -1.808413 -0.007833 -1.278684 15 1 0 -1.299873 2.121699 -0.191309 16 1 0 -0.846179 1.284050 1.320987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074698 0.000000 3 H 1.072109 1.810499 0.000000 4 C 1.350088 2.113533 2.112698 0.000000 5 C 2.419161 3.399330 2.706131 1.434744 0.000000 6 H 2.095067 2.430769 3.051490 1.075773 2.153615 7 H 3.360925 4.250362 3.742552 2.145495 1.078728 8 H 2.703805 3.765283 2.554840 2.139432 1.078274 9 C 2.157284 2.531725 2.418387 2.725463 3.148095 10 H 2.531725 2.647858 2.522385 3.476091 4.013545 11 H 2.418386 2.522384 3.053089 2.733417 3.388278 12 C 2.725464 3.476092 2.733419 2.878920 2.629038 13 C 3.148095 4.013545 3.388280 2.629037 1.881351 14 H 3.252928 4.050111 2.889062 3.577406 3.153351 15 H 4.065066 5.002329 4.137092 3.487010 2.386418 16 H 3.501399 4.188456 4.012878 2.808059 2.353306 6 7 8 9 10 6 H 0.000000 7 H 2.444566 0.000000 8 H 3.058291 1.787325 0.000000 9 C 3.252926 4.065065 3.501399 0.000000 10 H 4.050109 5.002329 4.188458 1.074698 0.000000 11 H 2.889059 4.137089 4.012877 1.072109 1.810499 12 C 3.577405 3.487010 2.808060 1.350088 2.113533 13 C 3.153350 2.386418 2.353306 2.419160 3.399329 14 H 4.429622 4.044399 2.952554 2.095068 2.430770 15 H 4.044398 2.627732 2.565795 3.360925 4.250362 16 H 2.952551 2.565795 3.137525 2.703804 3.765281 11 12 13 14 15 11 H 0.000000 12 C 2.112698 0.000000 13 C 2.706129 1.434744 0.000000 14 H 3.051490 1.075773 2.153616 0.000000 15 H 3.742550 2.145495 1.078728 2.444567 0.000000 16 H 2.554836 2.139432 1.078274 3.058291 1.787325 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): 4.5852739 4.0286267 2.4675102 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 231.7456698624 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) = -231.628956568 A.U. after 11 cycles Convg = 0.3460D-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 2.91D+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= 7.59D-01 2.08D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.70D-03 2.00D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.02D-05 1.69D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.09D-07 1.07D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.10D-09 9.11D-06. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.48D-12 4.88D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.57D-14 2.47D-08. Inverted reduced A of dimension 319 with in-core refinement. Isotropic polarizability for W= 0.000000 59.63 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 0.029315898 0.001569395 -0.005352248 2 1 0.000883934 -0.000032318 -0.000122555 3 1 -0.000915760 0.000288643 0.000777114 4 6 -0.000082646 -0.006007199 0.001159224 5 6 -0.029274257 0.004504026 0.004746164 6 1 0.000315937 -0.000202393 -0.000060109 7 1 -0.000281518 -0.000272139 -0.000261671 8 1 0.000357939 0.000151993 0.000299562 9 6 -0.029315977 0.001569046 0.005352248 10 1 -0.000883927 -0.000032319 0.000122521 11 1 0.000915724 0.000288612 -0.000777104 12 6 0.000082814 -0.006007198 -0.001159154 13 6 0.029274184 0.004504367 -0.004746184 14 1 -0.000315913 -0.000202397 0.000060110 15 1 0.000281522 -0.000272137 0.000261647 16 1 -0.000357953 0.000152017 -0.000299564 ------------------------------------------------------------------- Cartesian Forces: Max 0.029315977 RMS 0.008733781 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 = 0.31428 NET REACTION COORDINATE UP TO THIS POINT = 0.94294 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.068205 -1.196863 -0.271326 2 1 0 1.318982 -2.129444 0.199634 3 1 0 0.781722 -1.267848 -1.301412 4 6 0 1.412105 -0.023535 0.279513 5 6 0 0.884774 1.220494 -0.242593 6 1 0 1.811881 -0.009204 1.278091 7 1 0 1.296648 2.120158 0.189414 8 1 0 0.848226 1.285393 -1.319454 9 6 0 -1.068194 -1.196872 0.271326 10 1 0 -1.318964 -2.129455 -0.199633 11 1 0 -0.781710 -1.267853 1.301411 12 6 0 -1.412105 -0.023547 -0.279513 13 6 0 -0.884784 1.220486 0.242593 14 1 0 -1.811883 -0.009220 -1.278091 15 1 0 -1.296667 2.120147 -0.189413 16 1 0 -0.848237 1.285385 1.319454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074430 0.000000 3 H 1.071535 1.812218 0.000000 4 C 1.341040 2.109480 2.108321 0.000000 5 C 2.424476 3.406785 2.706207 1.448544 0.000000 6 H 2.089086 2.429287 3.049466 1.075725 2.164293 7 H 3.356649 4.249673 3.737150 2.148690 1.079660 8 H 2.703435 3.767008 2.554170 2.141949 1.079434 9 C 2.204240 2.563873 2.429142 2.743843 3.149897 10 H 2.563873 2.667991 2.523720 3.481841 4.010045 11 H 2.429141 2.523720 3.036281 2.721291 3.369419 12 C 2.743843 3.481842 2.721293 2.879006 2.612404 13 C 3.149898 4.010045 3.369421 2.612404 1.834868 14 H 3.273985 4.059721 2.882962 3.580563 3.139491 15 H 4.074541 5.005197 4.127317 3.486074 2.360273 16 H 3.516374 4.196652 4.005583 2.811387 2.333994 6 7 8 9 10 6 H 0.000000 7 H 2.446398 0.000000 8 H 3.058080 1.781740 0.000000 9 C 3.273983 4.074540 3.516374 0.000000 10 H 4.059719 5.005197 4.196654 1.074430 0.000000 11 H 2.882959 4.127315 4.005582 1.071535 1.812218 12 C 3.580562 3.486074 2.811388 1.341040 2.109480 13 C 3.139490 2.360272 2.333994 2.424476 3.406784 14 H 4.434606 4.043610 2.958701 2.089086 2.429288 15 H 4.043609 2.620838 2.564054 3.356649 4.249673 16 H 2.958699 2.564053 3.137168 2.703433 3.767007 11 12 13 14 15 11 H 0.000000 12 C 2.108321 0.000000 13 C 2.706206 1.448544 0.000000 14 H 3.049466 1.075725 2.164294 0.000000 15 H 3.737149 2.148690 1.079660 2.446399 0.000000 16 H 2.554168 2.141949 1.079434 3.058080 1.781740 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): 4.5810041 4.0221957 2.4633913 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 231.7097510495 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) = -231.634821151 A.U. after 11 cycles Convg = 0.3005D-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= 7.46D-01 1.98D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.16D-03 2.23D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.69D-05 1.79D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.10D-07 1.08D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.08D-09 8.79D-06. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.67D-12 4.82D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.82D-14 2.53D-08. Inverted reduced A of dimension 319 with in-core refinement. Isotropic polarizability for W= 0.000000 58.56 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 0.032503839 0.000841531 -0.006286999 2 1 0.001565379 -0.000067277 -0.000307541 3 1 -0.000768135 0.000255509 0.000796054 4 6 -0.000257655 -0.005136284 0.001585641 5 6 -0.031929571 0.004353139 0.005664058 6 1 0.000463527 -0.000111781 -0.000088289 7 1 -0.000565924 -0.000261684 -0.000219349 8 1 0.000005239 0.000126856 0.000398642 9 6 -0.032503904 0.000841171 0.006286998 10 1 -0.001565375 -0.000067286 0.000307513 11 1 0.000768111 0.000255485 -0.000796049 12 6 0.000257789 -0.005136280 -0.001585577 13 6 0.031929507 0.004353488 -0.005664073 14 1 -0.000463504 -0.000111785 0.000088288 15 1 0.000565927 -0.000261681 0.000219328 16 1 -0.000005250 0.000126880 -0.000398645 ------------------------------------------------------------------- Cartesian Forces: Max 0.032503904 RMS 0.009576255 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 = 0.31426 NET REACTION COORDINATE UP TO THIS POINT = 1.25720 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.091639 -1.196366 -0.275724 2 1 0 1.334884 -2.130185 0.196361 3 1 0 0.775674 -1.266145 -1.296779 4 6 0 1.411840 -0.026883 0.280670 5 6 0 0.862108 1.223338 -0.238376 6 1 0 1.816330 -0.009572 1.277266 7 1 0 1.291087 2.118719 0.188043 8 1 0 0.846976 1.286317 -1.316895 9 6 0 -1.091628 -1.196375 0.275724 10 1 0 -1.334866 -2.130196 -0.196360 11 1 0 -0.775663 -1.266150 1.296779 12 6 0 -1.411840 -0.026895 -0.280671 13 6 0 -0.862119 1.223330 0.238376 14 1 0 -1.816331 -0.009587 -1.277265 15 1 0 -1.291106 2.118708 -0.188042 16 1 0 -0.846987 1.286309 1.316895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074267 0.000000 3 H 1.071101 1.813491 0.000000 4 C 1.334089 2.106397 2.104477 0.000000 5 C 2.430852 3.414473 2.706513 1.461049 0.000000 6 H 2.084570 2.428403 3.047564 1.075692 2.174344 7 H 3.353303 4.249137 3.731977 2.150992 1.080538 8 H 2.703259 3.768353 2.553537 2.143777 1.080462 9 C 2.251833 2.601204 2.442223 2.763167 3.152204 10 H 2.601204 2.698480 2.532170 3.492260 4.009320 11 H 2.442222 2.532169 3.022117 2.711721 3.352095 12 C 2.763167 3.492260 2.711722 2.878936 2.595325 13 C 3.152205 4.009320 3.352097 2.595325 1.788925 14 H 3.296637 4.074146 2.880592 3.584487 3.126249 15 H 4.083488 5.009658 4.118022 3.482695 2.332499 16 H 3.529642 4.205780 3.997417 2.810788 2.311674 6 7 8 9 10 6 H 0.000000 7 H 2.447837 0.000000 8 H 3.057555 1.776222 0.000000 9 C 3.296636 4.083487 3.529643 0.000000 10 H 4.074144 5.009658 4.205781 1.074267 0.000000 11 H 2.880589 4.118020 3.997416 1.071101 1.813491 12 C 3.584487 3.482695 2.810789 1.334089 2.106397 13 C 3.126248 2.332499 2.311675 2.430852 3.414472 14 H 4.440929 4.041393 2.962117 2.084570 2.428404 15 H 4.041392 2.609437 2.557064 3.353303 4.249137 16 H 2.962116 2.557064 3.131511 2.703258 3.768351 11 12 13 14 15 11 H 0.000000 12 C 2.104477 0.000000 13 C 2.706511 1.461049 0.000000 14 H 3.047564 1.075692 2.174344 0.000000 15 H 3.731975 2.150992 1.080538 2.447838 0.000000 16 H 2.553535 2.143777 1.080462 3.057555 1.776222 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): 4.5763617 4.0129119 2.4580749 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 231.6612915878 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) = -231.640970611 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= 7.35D-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= 8.90D-05 1.78D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.97D-07 1.05D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.89D-09 7.96D-06. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.06D-12 4.42D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.86D-14 2.36D-08. Inverted reduced A of dimension 317 with in-core refinement. Isotropic polarizability for W= 0.000000 57.55 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 0.033165265 0.000145154 -0.006716378 2 1 0.002275425 -0.000071796 -0.000508183 3 1 -0.000465667 0.000164149 0.000741313 4 6 -0.000460515 -0.003717865 0.001846940 5 6 -0.031328562 0.003600810 0.005988915 6 1 0.000581447 0.000025761 -0.000120508 7 1 -0.000835950 -0.000223578 -0.000151140 8 1 -0.000368193 0.000077380 0.000464833 9 6 -0.033165315 0.000144799 0.006716376 10 1 -0.002275423 -0.000071813 0.000508162 11 1 0.000465650 0.000164128 -0.000741310 12 6 0.000460618 -0.003717858 -0.001846884 13 6 0.031328510 0.003601141 -0.005988928 14 1 -0.000581427 0.000025756 0.000120506 15 1 0.000835952 -0.000223572 0.000151122 16 1 0.000368184 0.000077403 -0.000464835 ------------------------------------------------------------------- Cartesian Forces: Max 0.033165315 RMS 0.009575448 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= -0.0033084887 Current lowest Hessian eigenvalue = 0.0004462394 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 = 0.31424 NET REACTION COORDINATE UP TO THIS POINT = 1.57143 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.115466 -1.196330 -0.280409 2 1 0 1.357026 -2.130688 0.191312 3 1 0 0.772476 -1.265292 -1.292440 4 6 0 1.411444 -0.029189 0.281990 5 6 0 0.840275 1.225575 -0.234054 6 1 0 1.821739 -0.008722 1.276137 7 1 0 1.283363 2.117479 0.187168 8 1 0 0.842787 1.286757 -1.313642 9 6 0 -1.115456 -1.196340 0.280409 10 1 0 -1.357007 -2.130699 -0.191311 11 1 0 -0.772464 -1.265297 1.292440 12 6 0 -1.411444 -0.029201 -0.281990 13 6 0 -0.840285 1.225568 0.234054 14 1 0 -1.821740 -0.008738 -1.276137 15 1 0 -1.283382 2.117468 -0.187167 16 1 0 -0.842798 1.286748 1.313642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074195 0.000000 3 H 1.070796 1.814422 0.000000 4 C 1.328952 2.104158 2.101204 0.000000 5 C 2.437931 3.422348 2.707249 1.472063 0.000000 6 H 2.081363 2.428073 3.045900 1.075681 2.183447 7 H 3.350843 4.248807 3.727383 2.152575 1.081317 8 H 2.703266 3.769384 2.553105 2.145023 1.081323 9 C 2.300332 2.644638 2.458230 2.783427 3.155190 10 H 2.644638 2.740871 2.548747 3.507803 4.011789 11 H 2.458229 2.548747 3.011385 2.705259 3.336998 12 C 2.783427 3.507803 2.705260 2.878675 2.578177 13 C 3.155191 4.011789 3.336999 2.578177 1.744536 14 H 3.320998 4.093975 2.882560 3.589102 3.113806 15 H 4.091995 5.016156 4.109896 3.477115 2.303820 16 H 3.541395 4.216363 3.989195 2.806707 2.287321 6 7 8 9 10 6 H 0.000000 7 H 2.448762 0.000000 8 H 3.056725 1.771055 0.000000 9 C 3.320997 4.091995 3.541395 0.000000 10 H 4.093974 5.016156 4.216364 1.074195 0.000000 11 H 2.882558 4.109894 3.989195 1.070796 1.814422 12 C 3.589102 3.477115 2.806707 1.328952 2.104158 13 C 3.113806 2.303820 2.287321 2.437930 3.422348 14 H 4.448488 4.037787 2.963008 2.081363 2.428074 15 H 4.037787 2.593898 2.545510 3.350843 4.248807 16 H 2.963007 2.545510 3.121509 2.703264 3.769382 11 12 13 14 15 11 H 0.000000 12 C 2.101204 0.000000 13 C 2.707248 1.472063 0.000000 14 H 3.045900 1.075681 2.183447 0.000000 15 H 3.727382 2.152575 1.081317 2.448762 0.000000 16 H 2.553103 2.145023 1.081323 3.056725 1.771055 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): 4.5719971 3.9995818 2.4513645 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 231.5953385341 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) = -231.646975066 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 1.81D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.86D-03 2.41D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.87D-05 1.86D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.84D-07 1.06D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.72D-09 7.32D-06. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.31D-12 4.05D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.63D-14 2.27D-08. Inverted reduced A of dimension 316 with in-core refinement. Isotropic polarizability for W= 0.000000 56.65 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.032172536 -0.000260391 -0.006678401 2 1 0.002898859 -0.000032928 -0.000681970 3 1 -0.000101461 0.000038885 0.000639754 4 6 -0.000596903 -0.002292324 0.001903853 5 6 -0.028199188 0.002531163 0.005690185 6 1 0.000657536 0.000173895 -0.000154646 7 1 -0.001001032 -0.000173559 -0.000089314 8 1 -0.000639712 0.000015286 0.000470667 9 6 -0.032172576 -0.000260727 0.006678397 10 1 -0.002898858 -0.000032951 0.000681952 11 1 0.000101449 0.000038866 -0.000639752 12 6 0.000596980 -0.002292316 -0.001903803 13 6 0.028199151 0.002531456 -0.005690196 14 1 -0.000657520 0.000173890 0.000154645 15 1 0.001001035 -0.000173552 0.000089298 16 1 0.000639705 0.000015309 -0.000470669 ------------------------------------------------------------------- Cartesian Forces: Max 0.032172576 RMS 0.008977762 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 = 0.31421 NET REACTION COORDINATE UP TO THIS POINT = 1.88564 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.139944 -1.196530 -0.285323 2 1 0 1.386000 -2.130665 0.184502 3 1 0 0.772493 -1.265529 -1.288528 4 6 0 1.410978 -0.030594 0.283399 5 6 0 0.819925 1.227113 -0.229864 6 1 0 1.828092 -0.006529 1.274634 7 1 0 1.274114 2.116447 0.186628 8 1 0 0.836420 1.286607 -1.310108 9 6 0 -1.139933 -1.196539 0.285323 10 1 0 -1.385982 -2.130677 -0.184501 11 1 0 -0.772482 -1.265535 1.288528 12 6 0 -1.410978 -0.030606 -0.283399 13 6 0 -0.819935 1.227106 0.229864 14 1 0 -1.828093 -0.006545 -1.274634 15 1 0 -1.274132 2.116436 -0.186627 16 1 0 -0.836431 1.286599 1.310108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074192 0.000000 3 H 1.070608 1.815123 0.000000 4 C 1.325259 2.102547 2.098495 0.000000 5 C 2.445309 3.430280 2.708558 1.481422 0.000000 6 H 2.079211 2.428124 3.044532 1.075691 2.191299 7 H 3.349112 4.248586 3.723637 2.153574 1.081974 8 H 2.703383 3.770099 2.553028 2.145787 1.082007 9 C 2.350208 2.695013 2.477730 2.804742 3.159201 10 H 2.695013 2.796435 2.574174 3.528776 4.017815 11 H 2.477729 2.574173 3.004691 2.702380 3.324841 12 C 2.804743 3.528777 2.702381 2.878314 2.561572 13 C 3.159202 4.017815 3.324842 2.561572 1.703083 14 H 3.347244 4.119631 2.889339 3.594388 3.102491 15 H 4.100396 5.025128 4.103724 3.469939 2.275486 16 H 3.552096 4.228934 3.981822 2.799996 2.262425 6 7 8 9 10 6 H 0.000000 7 H 2.449016 0.000000 8 H 3.055570 1.766473 0.000000 9 C 3.347243 4.100395 3.552097 0.000000 10 H 4.119630 5.025128 4.228935 1.074192 0.000000 11 H 2.889338 4.103722 3.981822 1.070608 1.815123 12 C 3.594387 3.469939 2.799996 1.325259 2.102547 13 C 3.102491 2.275486 2.262425 2.445308 3.430279 14 H 4.457180 4.033121 2.961947 2.079211 2.428125 15 H 4.033120 2.575437 2.530861 3.349112 4.248586 16 H 2.961946 2.530860 3.108691 2.703382 3.770098 11 12 13 14 15 11 H 0.000000 12 C 2.098495 0.000000 13 C 2.708557 1.481422 0.000000 14 H 3.044532 1.075691 2.191299 0.000000 15 H 3.723636 2.153574 1.081974 2.449016 0.000000 16 H 2.553026 2.145786 1.082007 3.055570 1.766473 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): 4.5686260 3.9804551 2.4428758 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 231.5003704902 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) = -231.652546285 A.U. after 11 cycles Convg = 0.1611D-08 -V/T = 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.23D+01 2.51D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.21D-01 1.78D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.09D-03 2.43D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.73D-05 1.92D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.76D-07 1.09D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.61D-09 7.25D-06. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.79D-12 3.92D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.41D-14 2.59D-08. Inverted reduced A of dimension 317 with in-core refinement. Isotropic polarizability for W= 0.000000 55.89 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.030199400 -0.000337357 -0.006266593 2 1 0.003350904 0.000053568 -0.000801531 3 1 0.000254845 -0.000093188 0.000517974 4 6 -0.000551101 -0.001136479 0.001775964 5 6 -0.023298526 0.001391243 0.004827840 6 1 0.000689935 0.000302822 -0.000185212 7 1 -0.001011451 -0.000128531 -0.000056120 8 1 -0.000750665 -0.000052037 0.000414534 9 6 -0.030199433 -0.000337667 0.006266588 10 1 -0.003350905 0.000053541 0.000801517 11 1 -0.000254854 -0.000093206 -0.000517972 12 6 0.000551157 -0.001136473 -0.001775921 13 6 0.023298503 0.001391485 -0.004827849 14 1 -0.000689923 0.000302817 0.000185211 15 1 0.001011453 -0.000128524 0.000056107 16 1 0.000750660 -0.000052015 -0.000414536 ------------------------------------------------------------------- Cartesian Forces: Max 0.030199433 RMS 0.008007292 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 = 0.31416 NET REACTION COORDINATE UP TO THIS POINT = 2.19980 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.165377 -1.196744 -0.290400 2 1 0 1.422142 -2.129728 0.176070 3 1 0 0.776069 -1.267042 -1.285142 4 6 0 1.410615 -0.031252 0.284818 5 6 0 0.801891 1.227882 -0.226123 6 1 0 1.835366 -0.002947 1.272717 7 1 0 1.264377 2.115553 0.186129 8 1 0 0.828923 1.285718 -1.306759 9 6 0 -1.165366 -1.196754 0.290400 10 1 0 -1.422123 -2.129740 -0.176069 11 1 0 -0.776058 -1.267048 1.285142 12 6 0 -1.410615 -0.031264 -0.284819 13 6 0 -0.801902 1.227875 0.226123 14 1 0 -1.835367 -0.002963 -1.272717 15 1 0 -1.264395 2.115542 -0.186129 16 1 0 -0.828934 1.285711 1.306759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074235 0.000000 3 H 1.070520 1.815703 0.000000 4 C 1.322645 2.101323 2.096330 0.000000 5 C 2.452563 3.438025 2.710505 1.488968 0.000000 6 H 2.077829 2.428289 3.043467 1.075713 2.197620 7 H 3.347864 4.248223 3.720891 2.154042 1.082499 8 H 2.703480 3.770406 2.553399 2.146135 1.082520 9 C 2.402019 2.752946 2.501289 2.827385 3.164768 10 H 2.752946 2.865980 2.608896 3.555344 4.027701 11 H 2.501289 2.608896 3.002575 2.703586 3.316402 12 C 2.827385 3.555345 2.703587 2.878163 2.546385 13 C 3.164769 4.027701 3.316403 2.546385 1.666337 14 H 3.375578 4.151322 2.901319 3.600433 3.092809 15 H 4.109247 5.036962 4.100391 3.462109 2.249240 16 H 3.562411 4.243939 3.976246 2.791833 2.238897 6 7 8 9 10 6 H 0.000000 7 H 2.448417 0.000000 8 H 3.054060 1.762658 0.000000 9 C 3.375577 4.109246 3.562411 0.000000 10 H 4.151321 5.036962 4.243939 1.074235 0.000000 11 H 2.901317 4.100389 3.976245 1.070520 1.815703 12 C 3.600432 3.462109 2.791833 1.322645 2.101323 13 C 3.092809 2.249240 2.238898 2.452563 3.438025 14 H 4.466936 4.027997 2.959780 2.077829 2.428289 15 H 4.027996 2.556026 2.515234 3.347864 4.248223 16 H 2.959779 2.515233 3.094990 2.703479 3.770405 11 12 13 14 15 11 H 0.000000 12 C 2.096330 0.000000 13 C 2.710504 1.488968 0.000000 14 H 3.043467 1.075713 2.197621 0.000000 15 H 3.720891 2.154042 1.082499 2.448417 0.000000 16 H 2.553398 2.146135 1.082520 3.054060 1.762658 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): 4.5669362 3.9533012 2.4320240 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 231.3556172367 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) = -231.657519919 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. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.43D-12 4.03D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.26D-14 2.71D-08. Inverted reduced A of dimension 317 with in-core refinement. Isotropic polarizability for W= 0.000000 55.28 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.027703655 -0.000179546 -0.005592056 2 1 0.003579096 0.000179153 -0.000854662 3 1 0.000561322 -0.000208036 0.000394639 4 6 -0.000227457 -0.000336578 0.001512773 5 6 -0.017488564 0.000369085 0.003576380 6 1 0.000683431 0.000392968 -0.000204833 7 1 -0.000871541 -0.000098037 -0.000059335 8 1 -0.000706486 -0.000118946 0.000312871 9 6 -0.027703684 -0.000179827 0.005592050 10 1 -0.003579098 0.000179123 0.000854651 11 1 -0.000561328 -0.000208055 -0.000394637 12 6 0.000227497 -0.000336576 -0.001512737 13 6 0.017488554 0.000369268 -0.003576388 14 1 -0.000683423 0.000392962 0.000204832 15 1 0.000871543 -0.000098031 0.000059324 16 1 0.000706482 -0.000118927 -0.000312873 ------------------------------------------------------------------- Cartesian Forces: Max 0.027703684 RMS 0.006880409 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 = 0.31406 NET REACTION COORDINATE UP TO THIS POINT = 2.51386 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.191944 -1.196787 -0.295535 2 1 0 1.465125 -2.127459 0.166356 3 1 0 0.783516 -1.269902 -1.282369 4 6 0 1.410677 -0.031317 0.286158 5 6 0 0.787075 1.227854 -0.223179 6 1 0 1.843494 0.001944 1.270424 7 1 0 1.255437 2.114684 0.185281 8 1 0 0.821466 1.283915 -1.304061 9 6 0 -1.191934 -1.196797 0.295535 10 1 0 -1.465106 -2.127472 -0.166355 11 1 0 -0.783504 -1.269908 1.282369 12 6 0 -1.410677 -0.031329 -0.286158 13 6 0 -0.787086 1.227847 0.223179 14 1 0 -1.843495 0.001928 -1.270424 15 1 0 -1.255456 2.114673 -0.185281 16 1 0 -0.821477 1.283907 1.304061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074300 0.000000 3 H 1.070515 1.816260 0.000000 4 C 1.320807 2.100269 2.094684 0.000000 5 C 2.459277 3.445231 2.713058 1.494596 0.000000 6 H 2.076945 2.428268 3.042680 1.075740 2.202210 7 H 3.346798 4.247365 3.719157 2.153972 1.082899 8 H 2.703380 3.770132 2.554190 2.146113 1.082881 9 C 2.456061 2.818293 2.529333 2.851669 3.172456 10 H 2.818293 2.949059 2.652775 3.587306 4.041505 11 H 2.529333 2.652775 3.005568 2.709424 3.312433 12 C 2.851669 3.587306 2.709425 2.878817 2.533698 13 C 3.172456 4.041505 3.312434 2.533698 1.636221 14 H 3.406056 4.188745 2.918711 3.607449 3.085371 15 H 4.119186 5.051821 4.100775 3.454822 2.227064 16 H 3.573012 4.261495 3.973357 2.783605 2.218794 6 7 8 9 10 6 H 0.000000 7 H 2.446838 0.000000 8 H 3.052207 1.759730 0.000000 9 C 3.406055 4.119186 3.573012 0.000000 10 H 4.188745 5.051820 4.261495 1.074300 0.000000 11 H 2.918710 4.100774 3.973356 1.070515 1.816260 12 C 3.607449 3.454822 2.783605 1.320807 2.100269 13 C 3.085371 2.227064 2.218794 2.459276 3.445231 14 H 4.477700 4.023207 2.957471 2.076945 2.428269 15 H 4.023207 2.538090 2.501086 3.346798 4.247365 16 H 2.957471 2.501086 3.082461 2.703379 3.770131 11 12 13 14 15 11 H 0.000000 12 C 2.094684 0.000000 13 C 2.713057 1.494596 0.000000 14 H 3.042680 1.075740 2.202210 0.000000 15 H 3.719156 2.153972 1.082899 2.446838 0.000000 16 H 2.554189 2.146113 1.082881 3.052207 1.759730 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): 4.5674933 3.9160194 2.4181848 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 231.1343565752 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) = -231.661850710 A.U. after 11 cycles Convg = 0.1846D-08 -V/T = 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.18D+01 2.45D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.09D-01 1.84D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.28D-03 2.42D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.39D-05 1.83D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.59D-07 1.18D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.48D-09 7.66D-06. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.08D-12 3.97D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.10D-14 2.60D-08. Inverted reduced A of dimension 317 with in-core refinement. Isotropic polarizability for W= 0.000000 54.82 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.024995710 0.000075080 -0.004767118 2 1 0.003566554 0.000320389 -0.000841744 3 1 0.000796004 -0.000287582 0.000280821 4 6 0.000395023 0.000129573 0.001175396 5 6 -0.011810545 -0.000412419 0.002221963 6 1 0.000647709 0.000436116 -0.000207376 7 1 -0.000639476 -0.000082160 -0.000092367 8 1 -0.000563175 -0.000178916 0.000194484 9 6 -0.024995736 0.000074830 0.004767113 10 1 -0.003566557 0.000320359 0.000841736 11 1 -0.000796008 -0.000287599 -0.000280820 12 6 -0.000394996 0.000129568 -0.001175366 13 6 0.011810546 -0.000412293 -0.002221969 14 1 -0.000647704 0.000436110 0.000207375 15 1 0.000639477 -0.000082156 0.000092357 16 1 0.000563173 -0.000178901 -0.000194485 ------------------------------------------------------------------- Cartesian Forces: Max 0.024995736 RMS 0.005807532 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 9 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31395 NET REACTION COORDINATE UP TO THIS POINT = 2.82781 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.219504 -1.196541 -0.300557 2 1 0 1.513436 -2.123593 0.155971 3 1 0 0.794927 -1.273971 -1.280290 4 6 0 1.411600 -0.030948 0.287319 5 6 0 0.776017 1.227074 -0.221276 6 1 0 1.852308 0.007884 1.267900 7 1 0 1.248377 2.113742 0.183695 8 1 0 0.815006 1.281074 -1.302348 9 6 0 -1.219493 -1.196551 0.300557 10 1 0 -1.513418 -2.123606 -0.155971 11 1 0 -0.794916 -1.273977 1.280290 12 6 0 -1.411600 -0.030960 -0.287319 13 6 0 -0.776028 1.227067 0.221276 14 1 0 -1.852308 0.007868 -1.267900 15 1 0 -1.248396 2.113732 -0.183694 16 1 0 -0.815017 1.281066 1.302348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074356 0.000000 3 H 1.070578 1.816854 0.000000 4 C 1.319510 2.099235 2.093512 0.000000 5 C 2.465132 3.451532 2.716081 1.498417 0.000000 6 H 2.076328 2.427842 3.042118 1.075765 2.205102 7 H 3.345640 4.245708 3.718262 2.153387 1.083192 8 H 2.702920 3.769119 2.555219 2.145779 1.083122 9 C 2.511980 2.889501 2.561828 2.877752 3.182504 10 H 2.889501 3.042885 2.704520 3.623735 4.058674 11 H 2.561828 2.704520 3.013996 2.720262 3.313275 12 C 2.877753 3.623735 2.720263 2.881088 2.524417 13 C 3.182504 4.058674 3.313276 2.524417 1.613907 14 H 3.438369 4.230694 2.941279 3.615704 3.080581 15 H 4.130628 5.069320 4.105389 3.449215 2.210389 16 H 3.584288 4.281073 3.973683 2.776597 2.203574 6 7 8 9 10 6 H 0.000000 7 H 2.444355 0.000000 8 H 3.050112 1.757689 0.000000 9 C 3.438368 4.130627 3.584288 0.000000 10 H 4.230693 5.069320 4.281073 1.074356 0.000000 11 H 2.941278 4.105388 3.973683 1.070578 1.816854 12 C 3.615704 3.449215 2.776597 1.319510 2.099235 13 C 3.080581 2.210389 2.203574 2.465131 3.451532 14 H 4.489373 4.019463 2.955809 2.076328 2.427842 15 H 4.019463 2.523658 2.490448 3.345640 4.245708 16 H 2.955809 2.490448 3.072689 2.702919 3.769118 11 12 13 14 15 11 H 0.000000 12 C 2.093512 0.000000 13 C 2.716080 1.498417 0.000000 14 H 3.042118 1.075765 2.205102 0.000000 15 H 3.718261 2.153387 1.083192 2.444356 0.000000 16 H 2.555218 2.145779 1.083122 3.050112 1.757689 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): 4.5705988 3.8679245 2.4010803 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 230.8173922755 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) = -231.665593588 A.U. after 11 cycles Convg = 0.1816D-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= 7.02D-01 1.85D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.27D-03 2.41D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.22D-05 1.68D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.48D-07 1.20D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.42D-09 7.77D-06. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.71D-12 3.78D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.94D-14 2.35D-08. Inverted reduced A of dimension 316 with in-core refinement. Isotropic polarizability for W= 0.000000 54.50 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.022300928 0.000311482 -0.003904878 2 1 0.003345286 0.000441225 -0.000773376 3 1 0.000950255 -0.000323527 0.000183798 4 6 0.001211878 0.000349317 0.000827715 5 6 -0.007250081 -0.000916209 0.001068204 6 1 0.000595919 0.000437195 -0.000191846 7 1 -0.000404139 -0.000074524 -0.000138507 8 1 -0.000399600 -0.000224865 0.000090690 9 6 -0.022300952 0.000311262 0.003904873 10 1 -0.003345291 0.000441196 0.000773369 11 1 -0.000950257 -0.000323543 -0.000183798 12 6 -0.001211860 0.000349304 -0.000827691 13 6 0.007250089 -0.000916129 -0.001068209 14 1 -0.000595917 0.000437190 0.000191845 15 1 0.000404140 -0.000074521 0.000138500 16 1 0.000399600 -0.000224853 -0.000090691 ------------------------------------------------------------------- Cartesian Forces: Max 0.022300952 RMS 0.004930820 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 = 0.31394 NET REACTION COORDINATE UP TO THIS POINT = 3.14175 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.247655 -1.195970 -0.305278 2 1 0 1.564605 -2.118180 0.145670 3 1 0 0.810006 -1.278889 -1.278921 4 6 0 1.413766 -0.030287 0.288230 5 6 0 0.768429 1.225656 -0.220413 6 1 0 1.861579 0.014507 1.265357 7 1 0 1.243494 2.112707 0.181129 8 1 0 0.809867 1.277208 -1.301675 9 6 0 -1.247644 -1.195980 0.305278 10 1 0 -1.564587 -2.118193 -0.145670 11 1 0 -0.809994 -1.278895 1.278921 12 6 0 -1.413765 -0.030299 -0.288230 13 6 0 -0.768439 1.225650 0.220413 14 1 0 -1.861579 0.014491 -1.265357 15 1 0 -1.243513 2.112696 -0.181129 16 1 0 -0.809878 1.277201 1.301675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074376 0.000000 3 H 1.070697 1.817495 0.000000 4 C 1.318583 2.098183 2.092724 0.000000 5 C 2.470047 3.456755 2.719359 1.500857 0.000000 6 H 2.075826 2.426983 3.041715 1.075788 2.206666 7 H 3.344241 4.243203 3.717873 2.152414 1.083412 8 H 2.702050 3.767372 2.556198 2.145235 1.083283 9 C 2.568910 2.963895 2.598169 2.905552 3.194562 10 H 2.963895 3.142725 2.761771 3.663086 4.077974 11 H 2.598169 2.761771 3.027698 2.735982 3.318464 12 C 2.905553 3.663087 2.735983 2.885695 2.518729 13 C 3.194562 4.077975 3.318464 2.518729 1.598840 14 H 3.471931 4.275280 2.968229 3.625399 3.078274 15 H 4.143501 5.088480 4.113993 3.445838 2.199157 16 H 3.596153 4.301526 3.977071 2.771496 2.193277 6 7 8 9 10 6 H 0.000000 7 H 2.441315 0.000000 8 H 3.047977 1.756360 0.000000 9 C 3.471930 4.143500 3.596153 0.000000 10 H 4.275280 5.088480 4.301526 1.074376 0.000000 11 H 2.968228 4.113992 3.977071 1.070697 1.817495 12 C 3.625399 3.445838 2.771496 1.318583 2.098183 13 C 3.078273 2.199157 2.193277 2.470047 3.456755 14 H 4.501824 4.017003 2.955063 2.075826 2.426983 15 H 4.017003 2.513252 2.483955 3.344241 4.243203 16 H 2.955063 2.483955 3.066107 2.702049 3.767372 11 12 13 14 15 11 H 0.000000 12 C 2.092724 0.000000 13 C 2.719359 1.500857 0.000000 14 H 3.041715 1.075788 2.206666 0.000000 15 H 3.717873 2.152414 1.083412 2.441315 0.000000 16 H 2.556197 2.145235 1.083283 3.047977 1.756360 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): 4.5762139 3.8105572 2.3810628 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 230.4075996112 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) = -231.668847790 A.U. after 10 cycles Convg = 0.9555D-08 -V/T = 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.16D+01 2.42D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.95D-01 1.84D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.20D-03 2.39D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.05D-05 1.49D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.36D-07 1.18D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.35D-09 7.78D-06. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.34D-12 3.52D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.75D-14 2.15D-08. Inverted reduced A of dimension 316 with in-core refinement. Isotropic polarizability for W= 0.000000 54.31 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.019767155 0.000480543 -0.003102703 2 1 0.002994525 0.000511021 -0.000668259 3 1 0.001028320 -0.000321026 0.000108906 4 6 0.002021760 0.000435733 0.000521722 5 6 -0.004230266 -0.001197039 0.000269389 6 1 0.000539821 0.000412434 -0.000164361 7 1 -0.000233350 -0.000068208 -0.000181054 8 1 -0.000274869 -0.000253358 0.000018822 9 6 -0.019767176 0.000480350 0.003102699 10 1 -0.002994531 0.000510995 0.000668254 11 1 -0.001028321 -0.000321040 -0.000108905 12 6 -0.002021748 0.000435712 -0.000521703 13 6 0.004230279 -0.001196990 -0.000269393 14 1 -0.000539820 0.000412429 0.000164361 15 1 0.000233351 -0.000068207 0.000181049 16 1 0.000274870 -0.000253349 -0.000018823 ------------------------------------------------------------------- Cartesian Forces: Max 0.019767176 RMS 0.004262806 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 = 0.31406 NET REACTION COORDINATE UP TO THIS POINT = 3.45581 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.276036 -1.195101 -0.309568 2 1 0 1.616328 -2.111532 0.136069 3 1 0 0.828176 -1.284230 -1.278187 4 6 0 1.417339 -0.029423 0.288866 5 6 0 0.763363 1.223716 -0.220401 6 1 0 1.871117 0.021537 1.262964 7 1 0 1.240264 2.111628 0.177524 8 1 0 0.805720 1.272421 -1.301876 9 6 0 -1.276025 -1.195112 0.309568 10 1 0 -1.616309 -2.111545 -0.136068 11 1 0 -0.828165 -1.284236 1.278187 12 6 0 -1.417338 -0.029435 -0.288866 13 6 0 -0.763374 1.223709 0.220401 14 1 0 -1.871118 0.021521 -1.262964 15 1 0 -1.240282 2.111617 -0.177524 16 1 0 -0.805731 1.272414 1.301876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074353 0.000000 3 H 1.070861 1.818166 0.000000 4 C 1.317913 2.097170 2.092201 0.000000 5 C 2.474158 3.460996 2.722664 1.502462 0.000000 6 H 2.075376 2.425859 3.041414 1.075815 2.207425 7 H 3.342603 4.240073 3.717628 2.151244 1.083589 8 H 2.700840 3.765090 2.556859 2.144606 1.083399 9 C 2.626089 3.039018 2.637531 2.934871 3.207912 10 H 3.039018 3.244071 2.822126 3.703893 4.098039 11 H 2.637531 2.822126 3.046065 2.756011 3.326943 12 C 2.934871 3.703893 2.756012 2.892951 2.516055 13 C 3.207913 4.098039 3.326944 2.516055 1.589098 14 H 3.506238 4.320819 2.998567 3.636580 3.077775 15 H 4.157364 5.108184 4.125743 3.444491 2.191986 16 H 3.608204 4.321639 3.982813 2.768214 2.186723 6 7 8 9 10 6 H 0.000000 7 H 2.438162 0.000000 8 H 3.046011 1.755483 0.000000 9 C 3.506238 4.157364 3.608204 0.000000 10 H 4.320819 5.108184 4.321639 1.074353 0.000000 11 H 2.998566 4.125742 3.982813 1.070861 1.818166 12 C 3.636580 3.444491 2.768214 1.317913 2.097170 13 C 3.077775 2.191986 2.186723 2.474158 3.460996 14 H 4.514934 4.015501 2.954949 2.075376 2.425859 15 H 4.015501 2.505827 2.480835 3.342603 4.240073 16 H 2.954949 2.480835 3.062074 2.700840 3.765090 11 12 13 14 15 11 H 0.000000 12 C 2.092201 0.000000 13 C 2.722664 1.502462 0.000000 14 H 3.041414 1.075815 2.207425 0.000000 15 H 3.717627 2.151244 1.083589 2.438162 0.000000 16 H 2.556858 2.144606 1.083399 3.046011 1.755483 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): 4.5841227 3.7467604 2.3589046 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 229.9271716426 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) = -231.671700808 A.U. after 10 cycles Convg = 0.8824D-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= 1.59D-14 1.98D-08. Inverted reduced A of dimension 316 with in-core refinement. Isotropic polarizability for W= 0.000000 54.20 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.017457489 0.000589379 -0.002412770 2 1 0.002601616 0.000526522 -0.000548706 3 1 0.001045652 -0.000294668 0.000057110 4 6 0.002647375 0.000474004 0.000281687 5 6 -0.002509417 -0.001346499 -0.000214490 6 1 0.000484545 0.000379238 -0.000134037 7 1 -0.000139591 -0.000060611 -0.000212696 8 1 -0.000203805 -0.000267267 -0.000023658 9 6 -0.017457508 0.000589211 0.002412767 10 1 -0.002601622 0.000526500 0.000548703 11 1 -0.001045652 -0.000294681 -0.000057110 12 6 -0.002647368 0.000473978 -0.000281673 13 6 0.002509432 -0.001346470 0.000214487 14 1 -0.000484546 0.000379234 0.000134036 15 1 0.000139593 -0.000060610 0.000212693 16 1 0.000203806 -0.000267261 0.000023658 ------------------------------------------------------------------- Cartesian Forces: Max 0.017457508 RMS 0.003738931 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 = 0.31420 NET REACTION COORDINATE UP TO THIS POINT = 3.77001 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.304448 -1.193970 -0.313373 2 1 0 1.667179 -2.104007 0.127521 3 1 0 0.848845 -1.289673 -1.277962 4 6 0 1.422254 -0.028380 0.289242 5 6 0 0.759834 1.221312 -0.221042 6 1 0 1.880781 0.028873 1.260802 7 1 0 1.237908 2.110564 0.172888 8 1 0 0.801988 1.266798 -1.302757 9 6 0 -1.304437 -1.193981 0.313373 10 1 0 -1.667160 -2.104021 -0.127521 11 1 0 -0.848834 -1.289680 1.277962 12 6 0 -1.422254 -0.028392 -0.289242 13 6 0 -0.759845 1.221306 0.221042 14 1 0 -1.880781 0.028856 -1.260802 15 1 0 -1.237926 2.110554 -0.172888 16 1 0 -0.801999 1.266791 1.302757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074304 0.000000 3 H 1.071058 1.818844 0.000000 4 C 1.317431 2.096275 2.091838 0.000000 5 C 2.477644 3.464465 2.725812 1.503635 0.000000 6 H 2.074977 2.424690 3.041180 1.075850 2.207780 7 H 3.340782 4.236619 3.717250 2.150024 1.083745 8 H 2.699394 3.762523 2.557020 2.143986 1.083492 9 C 2.683112 3.113389 2.679203 2.965477 3.221872 10 H 3.113388 3.344079 2.883914 3.745192 4.117875 11 H 2.679203 2.883914 3.068365 2.779620 3.337650 12 C 2.965477 3.745192 2.779620 2.902735 2.515536 13 C 3.221872 4.117875 3.337650 2.515536 1.582675 14 H 3.540990 4.366299 3.031447 3.649103 3.078295 15 H 4.171723 5.127611 4.139727 3.444584 2.187262 16 H 3.619992 4.340541 3.990101 2.766222 2.182511 6 7 8 9 10 6 H 0.000000 7 H 2.435217 0.000000 8 H 3.044353 1.754849 0.000000 9 C 3.540989 4.171723 3.619992 0.000000 10 H 4.366298 5.127611 4.340541 1.074304 0.000000 11 H 3.031447 4.139727 3.990101 1.071058 1.818844 12 C 3.649103 3.444584 2.766222 1.317431 2.096275 13 C 3.078295 2.187262 2.182511 2.477644 3.464465 14 H 4.528557 4.014373 2.954913 2.074977 2.424691 15 H 4.014373 2.499862 2.479875 3.340782 4.236619 16 H 2.954913 2.479875 3.059654 2.699394 3.762522 11 12 13 14 15 11 H 0.000000 12 C 2.091838 0.000000 13 C 2.725811 1.503635 0.000000 14 H 3.041180 1.075850 2.207780 0.000000 15 H 3.717249 2.150024 1.083745 2.435217 0.000000 16 H 2.557020 2.143986 1.083492 3.044353 1.754849 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): 4.5941554 3.6792566 2.3354105 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 229.4032329830 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) = -231.674213279 A.U. after 10 cycles Convg = 0.8190D-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 1.81D-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 1.10D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.22D-09 7.49D-06. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.68D-12 3.16D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.45D-14 1.83D-08. Inverted reduced A of dimension 316 with in-core refinement. Isotropic polarizability for W= 0.000000 54.15 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.015379573 0.000659108 -0.001843276 2 1 0.002225005 0.000505962 -0.000432818 3 1 0.001021632 -0.000258870 0.000024359 4 6 0.003015477 0.000500682 0.000106711 5 6 -0.001603874 -0.001428418 -0.000502358 6 1 0.000429732 0.000347301 -0.000106761 7 1 -0.000098700 -0.000052942 -0.000235032 8 1 -0.000172402 -0.000272728 -0.000047779 9 6 -0.015379590 0.000658962 0.001843273 10 1 -0.002225011 0.000505943 0.000432816 11 1 -0.001021632 -0.000258882 -0.000024359 12 6 -0.003015473 0.000500652 -0.000106701 13 6 0.001603891 -0.001428399 0.000502355 14 1 -0.000429733 0.000347297 0.000106761 15 1 0.000098701 -0.000052942 0.000235029 16 1 0.000172404 -0.000272724 0.000047779 ------------------------------------------------------------------- Cartesian Forces: Max 0.015379590 RMS 0.003301388 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 = 0.31428 NET REACTION COORDINATE UP TO THIS POINT = 4.08429 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.332798 -1.192599 -0.316684 2 1 0 1.716520 -2.095868 0.120189 3 1 0 0.871536 -1.295043 -1.278128 4 6 0 1.428304 -0.027151 0.289388 5 6 0 0.757147 1.218465 -0.222226 6 1 0 1.890409 0.036522 1.258897 7 1 0 1.235847 2.109544 0.167185 8 1 0 0.798173 1.260345 -1.304211 9 6 0 -1.332788 -1.192611 0.316684 10 1 0 -1.716502 -2.095883 -0.120189 11 1 0 -0.871525 -1.295050 1.278128 12 6 0 -1.428304 -0.027163 -0.289388 13 6 0 -0.757157 1.218459 0.222226 14 1 0 -1.890409 0.036506 -1.258897 15 1 0 -1.235866 2.109534 -0.167185 16 1 0 -0.798184 1.260338 1.304211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074242 0.000000 3 H 1.071276 1.819508 0.000000 4 C 1.317086 2.095540 2.091566 0.000000 5 C 2.480631 3.467341 2.728688 1.504580 0.000000 6 H 2.074638 2.423630 3.040997 1.075891 2.207940 7 H 3.338814 4.233055 3.716567 2.148823 1.083890 8 H 2.697771 3.759847 2.556574 2.143424 1.083572 9 C 2.739800 3.186340 2.722676 2.997110 3.235976 10 H 3.186340 3.441427 2.946202 3.786451 4.136938 11 H 2.722675 2.946202 3.093979 2.806134 3.349835 12 C 2.997111 3.786451 2.806134 2.914651 2.516405 13 C 3.235976 4.136938 3.349835 2.516405 1.578181 14 H 3.575966 4.411217 3.066225 3.662662 3.079167 15 H 4.186224 5.146316 4.155295 3.445530 2.183834 16 H 3.631155 4.357725 3.998301 2.764913 2.179637 6 7 8 9 10 6 H 0.000000 7 H 2.432634 0.000000 8 H 3.043065 1.754338 0.000000 9 C 3.575966 4.186223 3.631155 0.000000 10 H 4.411217 5.146316 4.357725 1.074242 0.000000 11 H 3.066224 4.155295 3.998301 1.071276 1.819508 12 C 3.662662 3.445530 2.764912 1.317086 2.095540 13 C 3.079167 2.183834 2.179637 2.480631 3.467341 14 H 4.542452 4.013063 2.954371 2.074638 2.423630 15 H 4.013063 2.494227 2.480174 3.338814 4.233055 16 H 2.954371 2.480174 3.058140 2.697771 3.759847 11 12 13 14 15 11 H 0.000000 12 C 2.091566 0.000000 13 C 2.728688 1.504580 0.000000 14 H 3.040997 1.075891 2.207940 0.000000 15 H 3.716566 2.148823 1.083890 2.432634 0.000000 16 H 2.556574 2.143424 1.083572 3.043065 1.754338 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): 4.6062289 3.6100760 2.3112305 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 228.8584128399 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) = -231.676428535 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. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.41D-12 3.09D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-14 1.78D-08. Inverted reduced A of dimension 316 with in-core refinement. Isotropic polarizability for W= 0.000000 54.14 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.013521327 0.000702607 -0.001381954 2 1 0.001890113 0.000468761 -0.000330067 3 1 0.000973319 -0.000222626 0.000004755 4 6 0.003140900 0.000521476 -0.000015707 5 6 -0.001129442 -0.001467438 -0.000690910 6 1 0.000373711 0.000318842 -0.000083954 7 1 -0.000083209 -0.000046849 -0.000252366 8 1 -0.000162647 -0.000274687 -0.000062407 9 6 -0.013521342 0.000702480 0.001381953 10 1 -0.001890118 0.000468744 0.000330066 11 1 -0.000973319 -0.000222636 -0.000004755 12 6 -0.003140899 0.000521445 0.000015715 13 6 0.001129459 -0.001467426 0.000690907 14 1 -0.000373713 0.000318839 0.000083954 15 1 0.000083210 -0.000046849 0.000252364 16 1 0.000162649 -0.000274684 0.000062407 ------------------------------------------------------------------- Cartesian Forces: Max 0.013521342 RMS 0.002919751 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 = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 4.39860 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.361043 -1.191002 -0.319513 2 1 0 1.764162 -2.087272 0.114135 3 1 0 0.895923 -1.300274 -1.278599 4 6 0 1.435223 -0.025725 0.289335 5 6 0 0.754896 1.215187 -0.223932 6 1 0 1.899787 0.044520 1.257265 7 1 0 1.233798 2.108568 0.160308 8 1 0 0.793928 1.253002 -1.306213 9 6 0 -1.361033 -1.191013 0.319513 10 1 0 -1.764144 -2.087287 -0.114135 11 1 0 -0.895912 -1.300281 1.278599 12 6 0 -1.435223 -0.025737 -0.289335 13 6 0 -0.754906 1.215180 0.223932 14 1 0 -1.899787 0.044503 -1.257265 15 1 0 -1.233816 2.108557 -0.160308 16 1 0 -0.793939 1.252995 1.306213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074177 0.000000 3 H 1.071505 1.820142 0.000000 4 C 1.316841 2.094964 2.091348 0.000000 5 C 2.483202 3.469747 2.731255 1.505373 0.000000 6 H 2.074364 2.422741 3.040858 1.075938 2.207981 7 H 3.336702 4.229479 3.715483 2.147656 1.084028 8 H 2.695987 3.757150 2.555461 2.142935 1.083644 9 C 2.796078 3.257653 2.767625 3.029497 3.249967 10 H 3.257653 3.535683 3.008542 3.827372 4.154991 11 H 2.767625 3.008542 3.122488 2.835018 3.363085 12 C 3.029498 3.827373 2.835018 2.928194 2.518092 13 C 3.249967 4.154991 3.363086 2.518092 1.574828 14 H 3.610937 4.455304 3.102399 3.676846 3.079873 15 H 4.200682 5.164124 4.172109 3.446898 2.181085 16 H 3.641436 4.372907 4.007002 2.763753 2.177536 6 7 8 9 10 6 H 0.000000 7 H 2.430463 0.000000 8 H 3.042165 1.753899 0.000000 9 C 3.610937 4.200682 3.641436 0.000000 10 H 4.455304 5.164124 4.372907 1.074177 0.000000 11 H 3.102398 4.172108 4.007002 1.071505 1.820142 12 C 3.676846 3.446898 2.763753 1.316841 2.094964 13 C 3.079873 2.181085 2.177536 2.483202 3.469747 14 H 4.556273 4.011138 2.952790 2.074365 2.422742 15 H 4.011138 2.488355 2.481294 3.336702 4.229479 16 H 2.952790 2.481294 3.057138 2.695987 3.757150 11 12 13 14 15 11 H 0.000000 12 C 2.091348 0.000000 13 C 2.731255 1.505373 0.000000 14 H 3.040858 1.075938 2.207981 0.000000 15 H 3.715483 2.147656 1.084028 2.430463 0.000000 16 H 2.555461 2.142935 1.083644 3.042165 1.753899 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): 4.6202731 3.5406034 2.2868378 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 228.3086237155 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) = -231.678381382 A.U. after 10 cycles Convg = 0.7205D-08 -V/T = 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.14D+01 2.40D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.58D-01 1.79D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.77D-03 2.30D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.40D-05 1.24D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.91D-07 9.66D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.12D-09 6.92D-06. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.20D-12 2.99D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.23D-14 1.79D-08. Inverted reduced A of dimension 316 with in-core refinement. Isotropic polarizability for W= 0.000000 54.16 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011866774 0.000725432 -0.001012057 2 1 0.001601900 0.000426666 -0.000242984 3 1 0.000913175 -0.000189813 -0.000006717 4 6 0.003078139 0.000532527 -0.000100125 5 6 -0.000867897 -0.001469466 -0.000831504 6 1 0.000315911 0.000292897 -0.000064902 7 1 -0.000076515 -0.000042869 -0.000267470 8 1 -0.000162687 -0.000275298 -0.000071954 9 6 -0.011866787 0.000725323 0.001012056 10 1 -0.001601905 0.000426653 0.000242984 11 1 -0.000913174 -0.000189823 0.000006717 12 6 -0.003078140 0.000532498 0.000100130 13 6 0.000867913 -0.001469458 0.000831502 14 1 -0.000315913 0.000292894 0.000064902 15 1 0.000076515 -0.000042868 0.000267469 16 1 0.000162689 -0.000275296 0.000071954 ------------------------------------------------------------------- Cartesian Forces: Max 0.011866787 RMS 0.002580351 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 = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 4.71292 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.389157 -1.189190 -0.321880 2 1 0 1.810108 -2.078306 0.109389 3 1 0 0.921811 -1.305355 -1.279332 4 6 0 1.442742 -0.024098 0.289105 5 6 0 0.752854 1.211498 -0.226187 6 1 0 1.908647 0.052879 1.255934 7 1 0 1.231672 2.107623 0.152103 8 1 0 0.789021 1.244678 -1.308786 9 6 0 -1.389147 -1.189201 0.321880 10 1 0 -1.810090 -2.078321 -0.109389 11 1 0 -0.921800 -1.305363 1.279332 12 6 0 -1.442742 -0.024111 -0.289105 13 6 0 -0.752865 1.211492 0.226187 14 1 0 -1.908648 0.052863 -1.255934 15 1 0 -1.231690 2.107613 -0.152103 16 1 0 -0.789032 1.244671 1.308786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074114 0.000000 3 H 1.071738 1.820734 0.000000 4 C 1.316667 2.094522 2.091168 0.000000 5 C 2.485426 3.471773 2.733535 1.506044 0.000000 6 H 2.074151 2.422029 3.040760 1.075988 2.207926 7 H 3.334432 4.225922 3.713952 2.146522 1.084162 8 H 2.694041 3.754472 2.553658 2.142522 1.083711 9 C 2.851912 3.327295 2.813877 3.062375 3.263726 10 H 3.327295 3.626802 3.070754 3.867758 4.171959 11 H 2.813877 3.070754 3.153676 2.865877 3.377225 12 C 3.062375 3.867758 2.865877 2.942847 2.520185 13 C 3.263726 4.171959 3.377225 2.520185 1.572206 14 H 3.645637 4.498347 3.139554 3.691190 3.080001 15 H 4.215041 5.181006 4.190055 3.448397 2.178744 16 H 3.650652 4.385916 4.015965 2.762307 2.175926 6 7 8 9 10 6 H 0.000000 7 H 2.428726 0.000000 8 H 3.041666 1.753514 0.000000 9 C 3.645637 4.215041 3.650652 0.000000 10 H 4.498347 5.181006 4.385915 1.074114 0.000000 11 H 3.139554 4.190055 4.015965 1.071738 1.820734 12 C 3.691190 3.448397 2.762307 1.316667 2.094522 13 C 3.080001 2.178744 2.175926 2.485426 3.471773 14 H 4.569597 4.008268 2.949683 2.074151 2.422029 15 H 4.008268 2.482074 2.483112 3.334432 4.225922 16 H 2.949683 2.483112 3.056458 2.694041 3.754472 11 12 13 14 15 11 H 0.000000 12 C 2.091168 0.000000 13 C 2.733535 1.506044 0.000000 14 H 3.040760 1.075988 2.207926 0.000000 15 H 3.713952 2.146522 1.084162 2.428726 0.000000 16 H 2.553658 2.142522 1.083711 3.041666 1.753514 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): 4.6361781 3.4717764 2.2625667 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 227.7642865847 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) = -231.680101810 A.U. after 10 cycles Convg = 0.6670D-08 -V/T = 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.13D+01 2.40D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.49D-01 1.77D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.66D-03 2.27D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.25D-05 1.29D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.83D-07 8.98D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-09 6.55D-06. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.02D-12 2.88D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.16D-14 1.79D-08. Inverted reduced A of dimension 316 with in-core refinement. Isotropic polarizability for W= 0.000000 54.19 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010399207 0.000731368 -0.000718052 2 1 0.001356718 0.000384965 -0.000170712 3 1 0.000849165 -0.000161287 -0.000013380 4 6 0.002887269 0.000530692 -0.000159014 5 6 -0.000713793 -0.001438226 -0.000943884 6 1 0.000257202 0.000268168 -0.000048766 7 1 -0.000071791 -0.000040886 -0.000280859 8 1 -0.000166338 -0.000274726 -0.000077836 9 6 -0.010399219 0.000731273 0.000718051 10 1 -0.001356722 0.000384954 0.000170711 11 1 -0.000849165 -0.000161295 0.000013380 12 6 -0.002887271 0.000530665 0.000159017 13 6 0.000713809 -0.001438220 0.000943883 14 1 -0.000257204 0.000268166 0.000048766 15 1 0.000071792 -0.000040886 0.000280859 16 1 0.000166341 -0.000274724 0.000077836 ------------------------------------------------------------------- Cartesian Forces: Max 0.010399219 RMS 0.002276756 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 = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 5.02726 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.417126 -1.187174 -0.323808 2 1 0 1.854415 -2.069022 0.105971 3 1 0 0.949103 -1.310297 -1.280319 4 6 0 1.450613 -0.022277 0.288712 5 6 0 0.750888 1.207432 -0.229034 6 1 0 1.916695 0.061586 1.254941 7 1 0 1.229473 2.106696 0.142409 8 1 0 0.783285 1.235288 -1.311966 9 6 0 -1.417115 -1.187186 0.323808 10 1 0 -1.854397 -2.069038 -0.105971 11 1 0 -0.949091 -1.310305 1.280319 12 6 0 -1.450613 -0.022289 -0.288712 13 6 0 -0.750898 1.207426 0.229034 14 1 0 -1.916695 0.061570 -1.254941 15 1 0 -1.229491 2.106686 -0.142409 16 1 0 -0.783296 1.235281 1.311966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074052 0.000000 3 H 1.071970 1.821279 0.000000 4 C 1.316543 2.094186 2.091021 0.000000 5 C 2.487367 3.473493 2.735589 1.506606 0.000000 6 H 2.073986 2.421467 3.040698 1.076040 2.207770 7 H 3.331989 4.222381 3.711955 2.145422 1.084293 8 H 2.691939 3.751844 2.551176 2.142188 1.083775 9 C 2.907288 3.395291 2.861358 3.095498 3.277204 10 H 3.395290 3.714863 3.132793 3.907441 4.187829 11 H 2.861357 3.132793 3.187477 2.898427 3.392208 12 C 3.095498 3.907441 2.898428 2.958129 2.522376 13 C 3.277204 4.187829 3.392209 2.522376 1.570092 14 H 3.679773 4.540130 3.177336 3.705221 3.079202 15 H 4.229302 5.196990 4.209143 3.449827 2.176709 16 H 3.658675 4.396631 4.025061 2.760226 2.174667 6 7 8 9 10 6 H 0.000000 7 H 2.427442 0.000000 8 H 3.041580 1.753181 0.000000 9 C 3.679773 4.229302 3.658674 0.000000 10 H 4.540129 5.196990 4.396631 1.074052 0.000000 11 H 3.177335 4.209143 4.025061 1.071970 1.821279 12 C 3.705221 3.449827 2.760226 1.316543 2.094186 13 C 3.079202 2.176709 2.174667 2.487367 3.473493 14 H 4.581963 4.004186 2.944615 2.073986 2.421467 15 H 4.004186 2.475405 2.485652 3.331989 4.222381 16 H 2.944615 2.485652 3.056010 2.691939 3.751844 11 12 13 14 15 11 H 0.000000 12 C 2.091021 0.000000 13 C 2.735589 1.506606 0.000000 14 H 3.040698 1.076040 2.207770 0.000000 15 H 3.711955 2.145422 1.084293 2.427442 0.000000 16 H 2.551176 2.142188 1.083775 3.041580 1.753181 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): 4.6537974 3.4042485 2.2386587 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 227.2322665105 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) = -231.681616452 A.U. after 10 cycles Convg = 0.6464D-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. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.87D-12 2.74D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-14 1.77D-08. Inverted reduced A of dimension 316 with in-core refinement. Isotropic polarizability for W= 0.000000 54.24 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009101503 0.000724656 -0.000487011 2 1 0.001148788 0.000345681 -0.000111533 3 1 0.000785730 -0.000136568 -0.000017023 4 6 0.002619799 0.000515481 -0.000201288 5 6 -0.000617749 -0.001379973 -0.001032345 6 1 0.000199427 0.000243866 -0.000035256 7 1 -0.000067295 -0.000040720 -0.000291695 8 1 -0.000170409 -0.000272363 -0.000080122 9 6 -0.009101514 0.000724574 0.000487011 10 1 -0.001148792 0.000345671 0.000111533 11 1 -0.000785730 -0.000136576 0.000017023 12 6 -0.002619802 0.000515456 0.000201290 13 6 0.000617764 -0.001379968 0.001032344 14 1 -0.000199429 0.000243864 0.000035256 15 1 0.000067295 -0.000040720 0.000291695 16 1 0.000170411 -0.000272361 0.000080122 ------------------------------------------------------------------- Cartesian Forces: Max 0.009101514 RMS 0.002005309 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 = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 5.34159 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.444932 -1.184964 -0.325323 2 1 0 1.897148 -2.059456 0.103894 3 1 0 0.977752 -1.315107 -1.281572 4 6 0 1.458614 -0.020275 0.288160 5 6 0 0.748907 1.203025 -0.232513 6 1 0 1.923643 0.070598 1.254324 7 1 0 1.227234 2.105770 0.131105 8 1 0 0.776606 1.224777 -1.315776 9 6 0 -1.444922 -1.184977 0.325323 10 1 0 -1.897130 -2.059472 -0.103894 11 1 0 -0.977740 -1.315115 1.281572 12 6 0 -1.458614 -0.020288 -0.288160 13 6 0 -0.748917 1.203019 0.232513 14 1 0 -1.923644 0.070582 -1.254324 15 1 0 -1.227252 2.105760 -0.131105 16 1 0 -0.776617 1.224771 1.315776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073993 0.000000 3 H 1.072198 1.821775 0.000000 4 C 1.316453 2.093926 2.090904 0.000000 5 C 2.489088 3.474969 2.737496 1.507066 0.000000 6 H 2.073858 2.421017 3.040668 1.076096 2.207505 7 H 3.329362 4.218843 3.709488 2.144358 1.084419 8 H 2.689705 3.749302 2.548066 2.141938 1.083835 9 C 2.962195 3.461672 2.910050 3.128647 3.290383 10 H 3.461672 3.799963 3.194675 3.946270 4.202611 11 H 2.910050 3.194675 3.223920 2.932456 3.408048 12 C 3.128647 3.946270 2.932456 2.973611 2.524428 13 C 3.290383 4.202611 3.408048 2.524428 1.568351 14 H 3.713051 4.580422 3.215427 3.718492 3.077183 15 H 4.243484 5.212113 4.229414 3.451041 2.174953 16 H 3.665420 4.404976 4.034229 2.757243 2.173682 6 7 8 9 10 6 H 0.000000 7 H 2.426630 0.000000 8 H 3.041913 1.752906 0.000000 9 C 3.713051 4.243484 3.665420 0.000000 10 H 4.580422 5.212113 4.404976 1.073993 0.000000 11 H 3.215427 4.229414 4.034228 1.072198 1.821775 12 C 3.718492 3.451041 2.757243 1.316453 2.093926 13 C 3.077183 2.174953 2.173682 2.489088 3.474969 14 H 4.592922 3.998680 2.937225 2.073858 2.421017 15 H 3.998680 2.468453 2.488980 3.329362 4.218843 16 H 2.937225 2.488980 3.055743 2.689705 3.749302 11 12 13 14 15 11 H 0.000000 12 C 2.090904 0.000000 13 C 2.737496 1.507066 0.000000 14 H 3.040668 1.076096 2.207505 0.000000 15 H 3.709488 2.144358 1.084419 2.426630 0.000000 16 H 2.548066 2.141938 1.083835 3.041913 1.752906 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): 4.6729746 3.3384845 2.2152939 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 226.7173144234 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) = -231.682949228 A.U. after 10 cycles Convg = 0.6125D-08 -V/T = 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.12D+01 2.40D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.33D-01 1.75D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.48D-03 2.22D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.97D-05 1.35D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.70D-07 8.79D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.01D-09 5.75D-06. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.74D-12 2.60D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.05D-14 1.74D-08. Inverted reduced A of dimension 316 with in-core refinement. Isotropic polarizability for W= 0.000000 54.29 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007956654 0.000709647 -0.000308652 2 1 0.000972615 0.000309588 -0.000063997 3 1 0.000724878 -0.000114789 -0.000018376 4 6 0.002315859 0.000488012 -0.000232252 5 6 -0.000554572 -0.001302282 -0.001095202 6 1 0.000144822 0.000219660 -0.000024547 7 1 -0.000063114 -0.000042248 -0.000298707 8 1 -0.000173014 -0.000267535 -0.000078506 9 6 -0.007956663 0.000709576 0.000308652 10 1 -0.000972618 0.000309580 0.000063997 11 1 -0.000724878 -0.000114796 0.000018376 12 6 -0.002315862 0.000487990 0.000232254 13 6 0.000554585 -0.001302278 0.001095201 14 1 -0.000144824 0.000219659 0.000024547 15 1 0.000063115 -0.000042248 0.000298707 16 1 0.000173016 -0.000267534 0.000078506 ------------------------------------------------------------------- Cartesian Forces: Max 0.007956663 RMS 0.001763317 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 = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 5.65592 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.472561 -1.182566 -0.326459 2 1 0 1.938370 -2.049634 0.103143 3 1 0 1.007727 -1.319774 -1.283112 4 6 0 1.466560 -0.018114 0.287451 5 6 0 0.746850 1.198314 -0.236638 6 1 0 1.929251 0.079847 1.254110 7 1 0 1.224982 2.104820 0.118136 8 1 0 0.768926 1.213130 -1.320205 9 6 0 -1.472551 -1.182579 0.326459 10 1 0 -1.938352 -2.049651 -0.103143 11 1 0 -1.007715 -1.319783 1.283112 12 6 0 -1.466560 -0.018127 -0.287451 13 6 0 -0.746861 1.198308 0.236638 14 1 0 -1.929252 0.079831 -1.254110 15 1 0 -1.225000 2.104810 -0.118136 16 1 0 -0.768936 1.213124 1.320205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073938 0.000000 3 H 1.072419 1.822222 0.000000 4 C 1.316385 2.093716 2.090817 0.000000 5 C 2.490645 3.476253 2.739331 1.507431 0.000000 6 H 2.073753 2.420640 3.040665 1.076155 2.207118 7 H 3.326540 4.215287 3.706554 2.143334 1.084540 8 H 2.687377 3.746886 2.544407 2.141778 1.083893 9 C 3.016618 3.526476 2.959953 3.161625 3.303252 10 H 3.526476 3.882206 3.256444 3.984110 4.216326 11 H 2.959953 3.256444 3.263053 2.967781 3.424756 12 C 3.161625 3.984110 2.967781 2.988930 2.526162 13 C 3.303252 4.216327 3.424756 2.526162 1.566896 14 H 3.745199 4.619010 3.253549 3.730622 3.073724 15 H 4.257590 5.226402 4.250884 3.451927 2.173470 16 H 3.670851 4.410934 4.043435 2.753175 2.172922 6 7 8 9 10 6 H 0.000000 7 H 2.426304 0.000000 8 H 3.042661 1.752690 0.000000 9 C 3.745198 4.257590 3.670850 0.000000 10 H 4.619010 5.226402 4.410934 1.073938 0.000000 11 H 3.253548 4.250884 4.043435 1.072419 1.822222 12 C 3.730622 3.451927 2.753175 1.316385 2.093716 13 C 3.073724 2.173470 2.172922 2.490645 3.476253 14 H 4.602088 3.991595 2.927268 2.073753 2.420640 15 H 3.991595 2.461348 2.493151 3.326540 4.215287 16 H 2.927268 2.493151 3.055616 2.687377 3.746886 11 12 13 14 15 11 H 0.000000 12 C 2.090817 0.000000 13 C 2.739331 1.507431 0.000000 14 H 3.040665 1.076155 2.207118 0.000000 15 H 3.706554 2.143334 1.084540 2.426304 0.000000 16 H 2.544407 2.141778 1.083893 3.042661 1.752690 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): 4.6935695 3.2748032 2.1926051 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 226.2227851513 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) = -231.684121597 A.U. after 10 cycles Convg = 0.5590D-08 -V/T = 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.12D+01 2.40D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.25D-01 1.73D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.40D-03 2.19D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.85D-05 1.38D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.66D-07 8.69D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.75D-10 5.33D-06. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.63D-12 2.54D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.01D-14 1.70D-08. Inverted reduced A of dimension 316 with in-core refinement. Isotropic polarizability for W= 0.000000 54.35 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006948311 0.000689966 -0.000174909 2 1 0.000823490 0.000277019 -0.000027102 3 1 0.000667131 -0.000095119 -0.000017627 4 6 0.002005295 0.000449932 -0.000254433 5 6 -0.000509530 -0.001212224 -0.001129187 6 1 0.000095539 0.000195493 -0.000016967 7 1 -0.000059697 -0.000045299 -0.000300684 8 1 -0.000172889 -0.000259724 -0.000072816 9 6 -0.006948319 0.000689905 0.000174909 10 1 -0.000823493 0.000277012 0.000027102 11 1 -0.000667130 -0.000095125 0.000017627 12 6 -0.002005298 0.000449913 0.000254433 13 6 0.000509542 -0.001212220 0.001129186 14 1 -0.000095540 0.000195492 0.000016967 15 1 0.000059698 -0.000045299 0.000300684 16 1 0.000172892 -0.000259722 0.000072816 ------------------------------------------------------------------- Cartesian Forces: Max 0.006948319 RMS 0.001548313 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 = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 5.97026 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.499996 -1.179979 -0.327261 2 1 0 1.978156 -2.039576 0.103656 3 1 0 1.038981 -1.324269 -1.284957 4 6 0 1.474307 -0.015824 0.286585 5 6 0 0.744678 1.193335 -0.241393 6 1 0 1.933357 0.089243 1.254302 7 1 0 1.222726 2.103815 0.103538 8 1 0 0.760250 1.200385 -1.325206 9 6 0 -1.499986 -1.179992 0.327261 10 1 0 -1.978138 -2.039593 -0.103656 11 1 0 -1.038970 -1.324278 1.284957 12 6 0 -1.474307 -0.015836 -0.286585 13 6 0 -0.744688 1.193329 0.241393 14 1 0 -1.933357 0.089226 -1.254302 15 1 0 -1.222745 2.103804 -0.103538 16 1 0 -0.760261 1.200379 1.325206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073887 0.000000 3 H 1.072630 1.822624 0.000000 4 C 1.316329 2.093537 2.090760 0.000000 5 C 2.492087 3.477389 2.741162 1.507708 0.000000 6 H 2.073660 2.420302 3.040684 1.076217 2.206599 7 H 3.323517 4.211693 3.703166 2.142350 1.084657 8 H 2.685005 3.744635 2.540313 2.141707 1.083948 9 C 3.070553 3.589757 3.011049 3.194270 3.315805 10 H 3.589757 3.961722 3.318157 4.020859 4.229009 11 H 3.011049 3.318157 3.304896 3.004223 3.442313 12 C 3.194270 4.020859 3.004224 3.003805 2.527455 13 C 3.315805 4.229009 3.442313 2.527455 1.565661 14 H 3.776004 4.655726 3.291460 3.741329 3.068699 15 H 4.271604 5.239875 4.273504 3.452405 2.172259 16 H 3.674984 4.414568 4.052662 2.747940 2.172354 6 7 8 9 10 6 H 0.000000 7 H 2.426469 0.000000 8 H 3.043794 1.752535 0.000000 9 C 3.776004 4.271604 3.674984 0.000000 10 H 4.655726 5.239875 4.414568 1.073887 0.000000 11 H 3.291459 4.273504 4.052662 1.072630 1.822624 12 C 3.741329 3.452405 2.747940 1.316329 2.093537 13 C 3.068699 2.172259 2.172354 2.492087 3.477389 14 H 4.609184 3.982859 2.914657 2.073660 2.420302 15 H 3.982859 2.454223 2.498181 3.323517 4.211693 16 H 2.914657 2.498181 3.055591 2.685005 3.744635 11 12 13 14 15 11 H 0.000000 12 C 2.090760 0.000000 13 C 2.741162 1.507708 0.000000 14 H 3.040684 1.076217 2.206599 0.000000 15 H 3.703166 2.142350 1.084657 2.426469 0.000000 16 H 2.540313 2.141707 1.083948 3.043794 1.752535 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): 4.7154759 3.2133882 2.1706776 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 225.7508159741 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) = -231.685152553 A.U. after 10 cycles Convg = 0.4779D-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. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.54D-12 2.48D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.83D-15 1.64D-08. Inverted reduced A of dimension 316 with in-core refinement. Isotropic polarizability for W= 0.000000 54.42 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006060990 0.000668117 -0.000079315 2 1 0.000697393 0.000248069 -0.000000087 3 1 0.000612221 -0.000076933 -0.000014872 4 6 0.001709231 0.000402958 -0.000268705 5 6 -0.000473047 -0.001115484 -0.001131495 6 1 0.000053306 0.000171444 -0.000012689 7 1 -0.000057317 -0.000049543 -0.000296674 8 1 -0.000169194 -0.000248591 -0.000063274 9 6 -0.006060997 0.000668064 0.000079315 10 1 -0.000697395 0.000248063 0.000000087 11 1 -0.000612221 -0.000076938 0.000014871 12 6 -0.001709233 0.000402942 0.000268705 13 6 0.000473058 -0.001115480 0.001131495 14 1 -0.000053308 0.000171443 0.000012689 15 1 0.000057317 -0.000049543 0.000296674 16 1 0.000169196 -0.000248589 0.000063274 ------------------------------------------------------------------- Cartesian Forces: Max 0.006060997 RMS 0.001357726 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 = 0.31434 NET REACTION COORDINATE UP TO THIS POINT = 6.28459 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.527231 -1.177195 -0.327786 2 1 0 2.016611 -2.029291 0.105311 3 1 0 1.071439 -1.328534 -1.287116 4 6 0 1.481759 -0.013442 0.285567 5 6 0 0.742371 1.188120 -0.246716 6 1 0 1.935902 0.098674 1.254881 7 1 0 1.220461 2.102712 0.087459 8 1 0 0.750661 1.186637 -1.330683 9 6 0 -1.527221 -1.177208 0.327786 10 1 0 -2.016593 -2.029308 -0.105311 11 1 0 -1.071428 -1.328543 1.287116 12 6 0 -1.481759 -0.013455 -0.285567 13 6 0 -0.742382 1.188113 0.246716 14 1 0 -1.935903 0.098658 -1.254881 15 1 0 -1.220479 2.102701 -0.087459 16 1 0 -0.750671 1.186630 1.330683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073840 0.000000 3 H 1.072830 1.822982 0.000000 4 C 1.316279 2.093371 2.090732 0.000000 5 C 2.493449 3.478410 2.743039 1.507902 0.000000 6 H 2.073569 2.419971 3.040718 1.076283 2.205946 7 H 3.320289 4.208042 3.699339 2.141408 1.084768 8 H 2.682641 3.742579 2.535918 2.141718 1.084000 9 C 3.124012 3.651614 3.063306 3.226467 3.328044 10 H 3.651614 4.038700 3.379895 4.056472 4.240722 11 H 3.063306 3.379895 3.349410 3.041603 3.460650 12 C 3.226467 4.056472 3.041604 3.018050 2.528249 13 C 3.328044 4.240722 3.460650 2.528249 1.564598 14 H 3.805339 4.690485 3.328967 3.750461 3.062103 15 H 4.285485 5.252548 4.297143 3.452433 2.171314 16 H 3.677911 4.416054 4.061897 2.741566 2.171950 6 7 8 9 10 6 H 0.000000 7 H 2.427117 0.000000 8 H 3.045259 1.752436 0.000000 9 C 3.805339 4.285485 3.677910 0.000000 10 H 4.690485 5.252548 4.416054 1.073840 0.000000 11 H 3.328967 4.297143 4.061897 1.072830 1.822982 12 C 3.750461 3.452433 2.741566 1.316279 2.093371 13 C 3.062103 2.171314 2.171950 2.493449 3.478410 14 H 4.614085 3.972498 2.899495 2.073569 2.419971 15 H 3.972498 2.447198 2.504031 3.320290 4.208042 16 H 2.899495 2.504031 3.055629 2.682641 3.742579 11 12 13 14 15 11 H 0.000000 12 C 2.090732 0.000000 13 C 2.743039 1.507902 0.000000 14 H 3.040718 1.076283 2.205946 0.000000 15 H 3.699339 2.141408 1.084768 2.427117 0.000000 16 H 2.535918 2.141718 1.084000 3.045259 1.752436 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): 4.7386312 3.1542858 2.1495430 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 225.3022321464 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) = -231.686058542 A.U. after 9 cycles Convg = 0.8041D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.11D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.12D-01 1.70D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.27D-03 2.13D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.63D-05 1.40D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.58D-07 8.43D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.25D-10 4.49D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.46D-12 2.42D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.62D-15 1.59D-08. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 54.48 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005280011 0.000645501 -0.000016406 2 1 0.000590822 0.000222606 0.000017840 3 1 0.000559554 -0.000059842 -0.000010394 4 6 0.001441240 0.000348778 -0.000275244 5 6 -0.000438677 -0.001016232 -0.001100913 6 1 0.000019230 0.000147653 -0.000011525 7 1 -0.000055919 -0.000054429 -0.000286102 8 1 -0.000161482 -0.000234003 -0.000050611 9 6 -0.005280018 0.000645455 0.000016406 10 1 -0.000590825 0.000222601 -0.000017840 11 1 -0.000559554 -0.000059847 0.000010394 12 6 -0.001441242 0.000348765 0.000275244 13 6 0.000438687 -0.001016228 0.001100912 14 1 -0.000019231 0.000147653 0.000011525 15 1 0.000055920 -0.000054429 0.000286102 16 1 0.000161484 -0.000234001 0.000050611 ------------------------------------------------------------------- Cartesian Forces: Max 0.005280018 RMS 0.001188777 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 = 0.31434 NET REACTION COORDINATE UP TO THIS POINT = 6.59894 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.554275 -1.174201 -0.328110 2 1 0 2.053882 -2.018783 0.107915 3 1 0 1.104996 -1.332491 -1.289596 4 6 0 1.488872 -0.011016 0.284409 5 6 0 0.739933 1.182696 -0.252506 6 1 0 1.936940 0.108014 1.255800 7 1 0 1.218159 2.101464 0.070154 8 1 0 0.740314 1.172036 -1.336501 9 6 0 -1.554265 -1.174214 0.328110 10 1 0 -2.053864 -2.018800 -0.107915 11 1 0 -1.104984 -1.332500 1.289596 12 6 0 -1.488872 -0.011029 -0.284409 13 6 0 -0.739944 1.182689 0.252506 14 1 0 -1.936941 0.107998 -1.255800 15 1 0 -1.218177 2.101454 -0.070154 16 1 0 -0.740324 1.172029 1.336500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073798 0.000000 3 H 1.073016 1.823299 0.000000 4 C 1.316229 2.093207 2.090730 0.000000 5 C 2.494761 3.479343 2.744993 1.508023 0.000000 6 H 2.073471 2.419624 3.040762 1.076352 2.205166 7 H 3.316862 4.204319 3.695101 2.140505 1.084871 8 H 2.680338 3.740738 2.531372 2.141798 1.084047 9 C 3.177050 3.712210 3.116680 3.258163 3.339983 10 H 3.712210 4.113412 3.441771 4.090978 4.251563 11 H 3.116680 3.441771 3.396505 3.079742 3.479657 12 C 3.258163 4.090978 3.079742 3.031586 2.528551 13 C 3.339983 4.251563 3.479657 2.528551 1.563673 14 H 3.833176 4.723302 3.365937 3.758006 3.054052 15 H 4.299180 5.264450 4.321591 3.452008 2.170614 16 H 3.679798 4.415687 4.071144 2.734192 2.171686 6 7 8 9 10 6 H 0.000000 7 H 2.428219 0.000000 8 H 3.046979 1.752384 0.000000 9 C 3.833176 4.299180 3.679798 0.000000 10 H 4.723302 5.264450 4.415687 1.073798 0.000000 11 H 3.365937 4.321591 4.071144 1.073016 1.823299 12 C 3.758006 3.452008 2.734192 1.316229 2.093207 13 C 3.054052 2.170614 2.171686 2.494761 3.479343 14 H 4.616828 3.960647 2.882081 2.073471 2.419624 15 H 3.960647 2.440373 2.510606 3.316862 4.204319 16 H 2.882080 2.510606 3.055687 2.680338 3.740738 11 12 13 14 15 11 H 0.000000 12 C 2.090730 0.000000 13 C 2.744993 1.508023 0.000000 14 H 3.040762 1.076352 2.205166 0.000000 15 H 3.695102 2.140505 1.084871 2.428219 0.000000 16 H 2.531372 2.141798 1.084047 3.046979 1.752384 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7630216 3.0974053 2.1291738 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 224.8764223909 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) = -231.686853438 A.U. after 9 cycles Convg = 0.6173D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.10D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.06D-01 1.68D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.21D-03 2.09D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.54D-05 1.40D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.56D-07 8.28D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.05D-10 4.38D-06. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.40D-12 2.36D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.30D-15 1.51D-08. Inverted reduced A of dimension 316 with in-core refinement. Isotropic polarizability for W= 0.000000 54.55 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004591454 0.000622745 0.000018750 2 1 0.000500602 0.000200249 0.000027711 3 1 0.000508599 -0.000043635 -0.000004794 4 6 0.001208285 0.000289001 -0.000274124 5 6 -0.000402206 -0.000917336 -0.001038552 6 1 -0.000006386 0.000124271 -0.000012848 7 1 -0.000055144 -0.000059200 -0.000268879 8 1 -0.000149744 -0.000216068 -0.000036038 9 6 -0.004591460 0.000622705 -0.000018750 10 1 -0.000500604 0.000200245 -0.000027711 11 1 -0.000508599 -0.000043639 0.000004794 12 6 -0.001208287 0.000288990 0.000274124 13 6 0.000402214 -0.000917333 0.001038552 14 1 0.000006385 0.000124271 0.000012848 15 1 0.000055145 -0.000059200 0.000268879 16 1 0.000149746 -0.000216067 0.000036038 ------------------------------------------------------------------- Cartesian Forces: Max 0.004591460 RMS 0.001038570 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 = 0.31435 NET REACTION COORDINATE UP TO THIS POINT = 6.91329 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.581163 -1.170976 -0.328329 2 1 0 2.090155 -2.008050 0.111213 3 1 0 1.139538 -1.336034 -1.292411 4 6 0 1.495649 -0.008599 0.283134 5 6 0 0.737388 1.177087 -0.258622 6 1 0 1.936614 0.117117 1.257009 7 1 0 1.215788 2.100024 0.051982 8 1 0 0.729438 1.156784 -1.342491 9 6 0 -1.581153 -1.170990 0.328329 10 1 0 -2.090138 -2.008068 -0.111213 11 1 0 -1.139526 -1.336043 1.292411 12 6 0 -1.495649 -0.008611 -0.283134 13 6 0 -0.737398 1.177081 0.258622 14 1 0 -1.936615 0.117100 -1.257009 15 1 0 -1.215806 2.100014 -0.051982 16 1 0 -0.729448 1.156778 1.342491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073761 0.000000 3 H 1.073187 1.823579 0.000000 4 C 1.316177 2.093036 2.090751 0.000000 5 C 2.496040 3.480209 2.747039 1.508082 0.000000 6 H 2.073360 2.419246 3.040808 1.076423 2.204273 7 H 3.313243 4.200511 3.690488 2.139636 1.084967 8 H 2.678139 3.739115 2.526822 2.141927 1.084088 9 C 3.229774 3.771778 3.171150 3.289363 3.351657 10 H 3.771778 4.186206 3.503950 4.124470 4.261671 11 H 3.171150 3.503950 3.446076 3.118477 3.499191 12 C 3.289363 4.124471 3.118477 3.044426 2.528426 13 C 3.351657 4.261671 3.499191 2.528426 1.562861 14 H 3.859578 4.754279 3.402288 3.764077 3.044772 15 H 4.312630 5.275623 4.346577 3.451165 2.170129 16 H 3.680897 4.413880 4.080432 2.726059 2.171539 6 7 8 9 10 6 H 0.000000 7 H 2.429733 0.000000 8 H 3.048865 1.752368 0.000000 9 C 3.859578 4.312630 3.680897 0.000000 10 H 4.754279 5.275623 4.413880 1.073761 0.000000 11 H 3.402288 4.346577 4.080432 1.073187 1.823579 12 C 3.764077 3.451165 2.726059 1.316177 2.093036 13 C 3.044772 2.170129 2.171539 2.496040 3.480209 14 H 4.617595 3.947542 2.862881 2.073360 2.419246 15 H 3.947542 2.433816 2.517751 3.313243 4.200511 16 H 2.862881 2.517751 3.055729 2.678139 3.739115 11 12 13 14 15 11 H 0.000000 12 C 2.090751 0.000000 13 C 2.747039 1.508082 0.000000 14 H 3.040808 1.076423 2.204273 0.000000 15 H 3.690488 2.139636 1.084967 2.429733 0.000000 16 H 2.526822 2.141927 1.084088 3.048865 1.752368 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7886799 3.0425346 2.1094875 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 224.4713729232 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) = -231.687548710 A.U. after 9 cycles Convg = 0.5268D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.10D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.00D-01 1.66D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.16D-03 2.05D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.45D-05 1.40D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.53D-07 8.10D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.87D-10 4.37D-06. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.35D-12 2.29D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.12D-15 1.50D-08. Inverted reduced A of dimension 316 with in-core refinement. Isotropic polarizability for W= 0.000000 54.62 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003982239 0.000600022 0.000030862 2 1 0.000423978 0.000180433 0.000030809 3 1 0.000458948 -0.000028224 0.000001148 4 6 0.001011588 0.000225221 -0.000265574 5 6 -0.000361484 -0.000820613 -0.000948000 6 1 -0.000023956 0.000101442 -0.000015746 7 1 -0.000054398 -0.000063039 -0.000245506 8 1 -0.000134398 -0.000195218 -0.000021067 9 6 -0.003982245 0.000599987 -0.000030862 10 1 -0.000423979 0.000180429 -0.000030809 11 1 -0.000458948 -0.000028228 -0.000001149 12 6 -0.001011590 0.000225212 0.000265574 13 6 0.000361491 -0.000820610 0.000948000 14 1 0.000023956 0.000101442 0.000015746 15 1 0.000054399 -0.000063039 0.000245506 16 1 0.000134400 -0.000195217 0.000021067 ------------------------------------------------------------------- Cartesian Forces: Max 0.003982245 RMS 0.000904300 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 = 0.31436 NET REACTION COORDINATE UP TO THIS POINT = 7.22765 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.607951 -1.167492 -0.328558 2 1 0 2.125647 -1.997087 0.114897 3 1 0 1.174962 -1.339029 -1.295594 4 6 0 1.502131 -0.006253 0.281772 5 6 0 0.734777 1.171315 -0.264894 6 1 0 1.935119 0.125813 1.258459 7 1 0 1.213315 2.098343 0.033378 8 1 0 0.718315 1.141121 -1.348472 9 6 0 -1.607940 -1.167506 0.328558 10 1 0 -2.125630 -1.997105 -0.114897 11 1 0 -1.174950 -1.339039 1.295594 12 6 0 -1.502131 -0.006266 -0.281772 13 6 0 -0.734787 1.171309 0.264894 14 1 0 -1.935121 0.125796 -1.258459 15 1 0 -1.213333 2.098332 -0.033378 16 1 0 -0.718325 1.141115 1.348472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073727 0.000000 3 H 1.073342 1.823823 0.000000 4 C 1.316121 2.092854 2.090793 0.000000 5 C 2.497299 3.481025 2.749169 1.508092 0.000000 6 H 2.073234 2.418830 3.040854 1.076493 2.203293 7 H 3.309442 4.196611 3.685534 2.138794 1.085055 8 H 2.676073 3.737697 2.522393 2.142085 1.084123 9 C 3.282340 3.830604 3.226738 3.320126 3.363122 10 H 3.830604 4.257482 3.566653 4.157100 4.271219 11 H 3.226738 3.566653 3.498049 3.157675 3.519099 12 C 3.320126 4.157100 3.157676 3.056659 2.527991 13 C 3.363122 4.271219 3.519099 2.527991 1.562144 14 H 3.884670 4.783573 3.437980 3.768878 3.034573 15 H 4.325781 5.286136 4.371795 3.449977 2.169814 16 H 3.681529 4.411145 4.089833 2.717485 2.171489 6 7 8 9 10 6 H 0.000000 7 H 2.431604 0.000000 8 H 3.050828 1.752371 0.000000 9 C 3.884670 4.325781 3.681529 0.000000 10 H 4.783573 5.286136 4.411145 1.073727 0.000000 11 H 3.437979 4.371795 4.089833 1.073342 1.823823 12 C 3.768878 3.449977 2.717485 1.316121 2.092854 13 C 3.034573 2.169814 2.171489 2.497299 3.481025 14 H 4.616669 3.933501 2.842483 2.073234 2.418830 15 H 3.933501 2.427566 2.525270 3.309442 4.196611 16 H 2.842483 2.525270 3.055722 2.676073 3.737697 11 12 13 14 15 11 H 0.000000 12 C 2.090793 0.000000 13 C 2.749169 1.508092 0.000000 14 H 3.040854 1.076493 2.203293 0.000000 15 H 3.685534 2.138794 1.085055 2.431604 0.000000 16 H 2.522393 2.142085 1.084123 3.050828 1.752371 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8156795 2.9893754 2.0903591 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 224.0839495267 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) = -231.688153810 A.U. after 9 cycles Convg = 0.5081D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.09D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.94D-01 1.63D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.11D-03 2.01D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.36D-05 1.39D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.51D-07 7.90D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.72D-10 4.35D-06. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.31D-12 2.21D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.98D-15 1.51D-08. Inverted reduced A of dimension 316 with in-core refinement. Isotropic polarizability for W= 0.000000 54.69 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003440473 0.000577394 0.000024603 2 1 0.000358450 0.000162487 0.000028662 3 1 0.000410588 -0.000013558 0.000006618 4 6 0.000848068 0.000158932 -0.000250206 5 6 -0.000316023 -0.000727171 -0.000835276 6 1 -0.000034653 0.000079283 -0.000019196 7 1 -0.000053033 -0.000065180 -0.000217075 8 1 -0.000116280 -0.000172167 -0.000007244 9 6 -0.003440478 0.000577365 -0.000024602 10 1 -0.000358451 0.000162484 -0.000028662 11 1 -0.000410588 -0.000013562 -0.000006618 12 6 -0.000848069 0.000158924 0.000250206 13 6 0.000316029 -0.000727168 0.000835276 14 1 0.000034653 0.000079283 0.000019196 15 1 0.000053034 -0.000065180 0.000217075 16 1 0.000116281 -0.000172166 0.000007244 ------------------------------------------------------------------- Cartesian Forces: Max 0.003440478 RMS 0.000783529 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 = 0.31437 NET REACTION COORDINATE UP TO THIS POINT = 7.54201 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.634713 -1.163711 -0.328937 2 1 0 2.160572 -1.985898 0.118619 3 1 0 1.211198 -1.341303 -1.299226 4 6 0 1.508369 -0.004052 0.280369 5 6 0 0.732159 1.165398 -0.271134 6 1 0 1.932653 0.133901 1.260134 7 1 0 1.210718 2.096379 0.014830 8 1 0 0.707268 1.125312 -1.354258 9 6 0 -1.634703 -1.163725 0.328937 10 1 0 -2.160555 -1.985916 -0.118619 11 1 0 -1.211187 -1.341313 1.299226 12 6 0 -1.508369 -0.004065 -0.280369 13 6 0 -0.732169 1.165391 0.271134 14 1 0 -1.932654 0.133884 -1.260134 15 1 0 -1.210736 2.096368 -0.014830 16 1 0 -0.707278 1.125306 1.354258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073697 0.000000 3 H 1.073482 1.824033 0.000000 4 C 1.316064 2.092664 2.090853 0.000000 5 C 2.498537 3.481800 2.751363 1.508068 0.000000 6 H 2.073092 2.418377 3.040895 1.076563 2.202260 7 H 3.305470 4.192609 3.680271 2.137970 1.085136 8 H 2.674147 3.736454 2.518167 2.142249 1.084151 9 C 3.334947 3.888998 3.283535 3.350537 3.374453 10 H 3.888998 4.327634 3.630162 4.189030 4.280401 11 H 3.283535 3.630162 3.552450 3.197236 3.539240 12 C 3.350537 4.189030 3.197236 3.068408 2.527389 13 C 3.374453 4.280401 3.539240 2.527389 1.561509 14 H 3.908578 4.811333 3.472969 3.772640 3.023800 15 H 4.338589 5.296076 4.396933 3.448542 2.169618 16 H 3.682073 4.408055 4.099474 2.708833 2.171517 6 7 8 9 10 6 H 0.000000 7 H 2.433781 0.000000 8 H 3.052787 1.752380 0.000000 9 C 3.908578 4.338589 3.682073 0.000000 10 H 4.811333 5.296076 4.408055 1.073697 0.000000 11 H 3.472969 4.396933 4.099474 1.073482 1.824033 12 C 3.772640 3.448542 2.708833 1.316064 2.092664 13 C 3.023800 2.169618 2.171517 2.498537 3.481800 14 H 4.614363 3.918891 2.821520 2.073092 2.418377 15 H 3.918891 2.421636 2.532935 3.305470 4.192609 16 H 2.821520 2.532935 3.055651 2.674147 3.736454 11 12 13 14 15 11 H 0.000000 12 C 2.090853 0.000000 13 C 2.751363 1.508068 0.000000 14 H 3.040895 1.076563 2.202260 0.000000 15 H 3.680271 2.137970 1.085136 2.433781 0.000000 16 H 2.518167 2.142249 1.084151 3.052787 1.752380 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8441183 2.9375955 2.0716458 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 223.7104215375 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) = -231.688676737 A.U. after 9 cycles Convg = 0.5292D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.09D+01 2.42D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.89D-01 1.60D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.06D-03 1.96D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.28D-05 1.38D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.49D-07 7.68D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.59D-10 4.30D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.29D-12 2.14D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.98D-15 1.48D-08. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 54.76 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002955892 0.000555058 0.000004663 2 1 0.000301900 0.000145734 0.000022932 3 1 0.000363885 0.000000429 0.000011050 4 6 0.000711757 0.000091465 -0.000229072 5 6 -0.000266834 -0.000637625 -0.000708166 6 1 -0.000040191 0.000057869 -0.000022375 7 1 -0.000050480 -0.000065062 -0.000185176 8 1 -0.000096533 -0.000147850 0.000004109 9 6 -0.002955898 0.000555033 -0.000004663 10 1 -0.000301902 0.000145731 -0.000022932 11 1 -0.000363885 0.000000425 -0.000011050 12 6 -0.000711758 0.000091458 0.000229072 13 6 0.000266839 -0.000637622 0.000708166 14 1 0.000040190 0.000057869 0.000022375 15 1 0.000050481 -0.000065062 0.000185176 16 1 0.000096535 -0.000147850 -0.000004108 ------------------------------------------------------------------- Cartesian Forces: Max 0.002955898 RMS 0.000674391 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 = 0.31436 NET REACTION COORDINATE UP TO THIS POINT = 7.85638 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.661527 -1.159587 -0.329630 2 1 0 2.195107 -1.974499 0.122008 3 1 0 1.248237 -1.342627 -1.303447 4 6 0 1.514406 -0.002082 0.278981 5 6 0 0.729605 1.159358 -0.277145 6 1 0 1.929340 0.141127 1.262065 7 1 0 1.208002 2.094099 -0.003141 8 1 0 0.696640 1.109640 -1.359677 9 6 0 -1.661517 -1.159601 0.329630 10 1 0 -2.195090 -1.974518 -0.122008 11 1 0 -1.248225 -1.342637 1.303447 12 6 0 -1.514406 -0.002095 -0.278981 13 6 0 -0.729615 1.159352 0.277145 14 1 0 -1.929341 0.141110 -1.262065 15 1 0 -1.208020 2.094088 0.003141 16 1 0 -0.696650 1.109634 1.359677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073669 0.000000 3 H 1.073607 1.824211 0.000000 4 C 1.316005 2.092468 2.090929 0.000000 5 C 2.499749 3.482540 2.753580 1.508023 0.000000 6 H 2.072938 2.417899 3.040934 1.076630 2.201211 7 H 3.301326 4.188499 3.674710 2.137159 1.085210 8 H 2.672339 3.735331 2.514166 2.142397 1.084174 9 C 3.387809 3.947242 3.341722 3.380667 3.385737 10 H 3.947242 4.396974 3.694805 4.220386 4.289416 11 H 3.341722 3.694805 3.609463 3.237090 3.559504 12 C 3.380667 4.220386 3.237090 3.079777 2.526769 13 C 3.385737 4.289416 3.559504 2.526769 1.560948 14 H 3.931359 4.837617 3.507163 3.775543 3.012788 15 H 4.351028 5.305545 4.421694 3.446973 2.169486 16 H 3.682950 4.405219 4.109549 2.700478 2.171604 6 7 8 9 10 6 H 0.000000 7 H 2.436221 0.000000 8 H 3.054684 1.752381 0.000000 9 C 3.931359 4.351028 3.682950 0.000000 10 H 4.837617 5.305545 4.405219 1.073669 0.000000 11 H 3.507163 4.421694 4.109549 1.073607 1.824211 12 C 3.775543 3.446973 2.700478 1.316005 2.092468 13 C 3.012788 2.169486 2.171604 2.499749 3.482540 14 H 4.610928 3.904097 2.800600 2.072938 2.417899 15 H 3.904097 2.416030 2.540500 3.301326 4.188499 16 H 2.800599 2.540500 3.055510 2.672339 3.735331 11 12 13 14 15 11 H 0.000000 12 C 2.090929 0.000000 13 C 2.753580 1.508023 0.000000 14 H 3.040934 1.076630 2.201211 0.000000 15 H 3.674710 2.137159 1.085210 2.436221 0.000000 16 H 2.514166 2.142397 1.084174 3.054684 1.752381 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8740966 2.8868909 2.0532168 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 223.3471453089 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) = -231.689124643 A.U. after 9 cycles Convg = 0.6693D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.08D+01 2.42D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.83D-01 1.57D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.00D-03 1.94D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.20D-05 1.36D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.47D-07 7.43D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.49D-10 4.24D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.28D-12 2.16D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.90D-15 1.49D-08. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 54.83 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002520290 0.000533523 -0.000024227 2 1 0.000252661 0.000129555 0.000015293 3 1 0.000319539 0.000013839 0.000014331 4 6 0.000595611 0.000023905 -0.000203724 5 6 -0.000215983 -0.000552310 -0.000575321 6 1 -0.000042555 0.000037201 -0.000024928 7 1 -0.000046367 -0.000062411 -0.000151684 8 1 -0.000076459 -0.000123286 0.000012084 9 6 -0.002520295 0.000533501 0.000024227 10 1 -0.000252662 0.000129553 -0.000015293 11 1 -0.000319539 0.000013837 -0.000014331 12 6 -0.000595611 0.000023899 0.000203724 13 6 0.000215988 -0.000552308 0.000575321 14 1 0.000042555 0.000037201 0.000024928 15 1 0.000046368 -0.000062411 0.000151684 16 1 0.000076460 -0.000123286 -0.000012084 ------------------------------------------------------------------- Cartesian Forces: Max 0.002520295 RMS 0.000575689 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 = 0.31436 NET REACTION COORDINATE UP TO THIS POINT = 8.17073 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.688460 -1.155065 -0.330826 2 1 0 2.229352 -1.962937 0.124680 3 1 0 1.286143 -1.342701 -1.308482 4 6 0 1.520245 -0.000448 0.277681 5 6 0 0.727192 1.153231 -0.282730 6 1 0 1.925174 0.147161 1.264351 7 1 0 1.205204 2.091479 -0.019997 8 1 0 0.686787 1.094405 -1.364570 9 6 0 -1.688450 -1.155080 0.330826 10 1 0 -2.229336 -1.962956 -0.124680 11 1 0 -1.286132 -1.342712 1.308482 12 6 0 -1.520245 -0.000461 -0.277681 13 6 0 -0.727202 1.153225 0.282730 14 1 0 -1.925175 0.147145 -1.264351 15 1 0 -1.205222 2.091469 0.019997 16 1 0 -0.686796 1.094400 1.364570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073642 0.000000 3 H 1.073721 1.824360 0.000000 4 C 1.315948 2.092273 2.091019 0.000000 5 C 2.500916 3.483242 2.755770 1.507968 0.000000 6 H 2.072780 2.417414 3.040973 1.076696 2.200181 7 H 3.296999 4.184268 3.668833 2.136357 1.085280 8 H 2.670599 3.734263 2.510351 2.142509 1.084191 9 C 3.441120 4.005535 3.401579 3.410532 3.397069 10 H 4.005535 4.465656 3.760943 4.251199 4.298448 11 H 3.401579 3.760943 3.669481 3.277190 3.579827 12 C 3.410532 4.251199 3.277190 3.090795 2.526263 13 C 3.397069 4.298448 3.579827 2.526263 1.560451 14 H 3.952921 4.862299 3.540361 3.777641 3.001806 15 H 4.363078 5.314646 4.445816 3.445386 2.169368 16 H 3.684603 4.403244 4.120334 2.692777 2.171732 6 7 8 9 10 6 H 0.000000 7 H 2.438910 0.000000 8 H 3.056486 1.752367 0.000000 9 C 3.952921 4.363078 3.684603 0.000000 10 H 4.862299 5.314646 4.403244 1.073642 0.000000 11 H 3.540361 4.445816 4.120334 1.073721 1.824360 12 C 3.777641 3.445386 2.692777 1.315948 2.092273 13 C 3.001806 2.169368 2.171732 2.500916 3.483242 14 H 4.606466 3.889489 2.780232 2.072780 2.417414 15 H 3.889489 2.410757 2.547716 3.296999 4.184268 16 H 2.780232 2.547716 3.055313 2.670599 3.734263 11 12 13 14 15 11 H 0.000000 12 C 2.091019 0.000000 13 C 2.755770 1.507968 0.000000 14 H 3.040973 1.076696 2.200181 0.000000 15 H 3.668833 2.136357 1.085280 2.438910 0.000000 16 H 2.510351 2.142509 1.084191 3.056486 1.752367 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): 4.9056872 2.8370463 2.0349839 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 222.9912815207 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) = -231.689504378 A.U. after 9 cycles Convg = 0.7966D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.07D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.77D-01 1.54D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.94D-03 1.95D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.12D-05 1.34D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.45D-07 7.15D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.40D-10 4.16D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.29D-12 2.17D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.86D-15 1.50D-08. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 54.90 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002127778 0.000513688 -0.000057433 2 1 0.000209569 0.000113498 0.000007279 3 1 0.000278478 0.000026866 0.000017054 4 6 0.000493289 -0.000043085 -0.000176267 5 6 -0.000166174 -0.000471516 -0.000445083 6 1 -0.000043654 0.000017216 -0.000027151 7 1 -0.000040578 -0.000057219 -0.000118483 8 1 -0.000057330 -0.000099434 0.000016264 9 6 -0.002127783 0.000513669 0.000057433 10 1 -0.000209570 0.000113496 -0.000007279 11 1 -0.000278478 0.000026863 -0.000017054 12 6 -0.000493288 -0.000043089 0.000176267 13 6 0.000166178 -0.000471515 0.000445083 14 1 0.000043654 0.000017216 0.000027151 15 1 0.000040578 -0.000057219 0.000118483 16 1 0.000057331 -0.000099434 -0.000016264 ------------------------------------------------------------------- Cartesian Forces: Max 0.002127783 RMS 0.000486898 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 = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 8.48507 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.715544 -1.150082 -0.332743 2 1 0 2.263289 -1.951300 0.126250 3 1 0 1.325064 -1.341142 -1.314642 4 6 0 1.525823 0.000718 0.276552 5 6 0 0.725003 1.147067 -0.287692 6 1 0 1.919960 0.151574 1.267163 7 1 0 1.202405 2.088506 -0.035183 8 1 0 0.678062 1.079943 -1.368800 9 6 0 -1.715534 -1.150097 0.332743 10 1 0 -2.263272 -1.951319 -0.126250 11 1 0 -1.325052 -1.341154 1.314642 12 6 0 -1.525823 0.000705 -0.276552 13 6 0 -0.725013 1.147061 0.287692 14 1 0 -1.919962 0.151557 -1.267163 15 1 0 -1.202423 2.088495 0.035183 16 1 0 -0.678071 1.079937 1.368800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073615 0.000000 3 H 1.073826 1.824480 0.000000 4 C 1.315894 2.092086 2.091122 0.000000 5 C 2.502019 3.483899 2.757877 1.507912 0.000000 6 H 2.072630 2.416948 3.041022 1.076760 2.199205 7 H 3.292462 4.179900 3.662587 2.135564 1.085348 8 H 2.668857 3.733169 2.506631 2.142570 1.084207 9 C 3.495021 4.063939 3.463468 3.440048 3.408537 10 H 4.063939 4.533598 3.828935 4.281348 4.307650 11 H 3.463468 3.828935 3.733128 3.317490 3.600200 12 C 3.440048 4.281348 3.317490 3.101365 2.525962 13 C 3.408537 4.307650 3.600200 2.525962 1.560003 14 H 3.972947 4.884997 3.572198 3.778788 2.991027 15 H 4.374733 5.323476 4.469075 3.443892 2.169217 16 H 3.687497 4.402719 4.132195 2.686051 2.171886 6 7 8 9 10 6 H 0.000000 7 H 2.441863 0.000000 8 H 3.058183 1.752332 0.000000 9 C 3.972947 4.374733 3.687497 0.000000 10 H 4.884997 5.323476 4.402719 1.073615 0.000000 11 H 3.572198 4.469075 4.132195 1.073826 1.824480 12 C 3.778788 3.443892 2.686051 1.315894 2.092086 13 C 2.991027 2.169217 2.171886 2.502019 3.483899 14 H 4.600849 3.875399 2.760789 2.072630 2.416948 15 H 3.875399 2.405857 2.554323 3.292462 4.179900 16 H 2.760789 2.554323 3.055086 2.668857 3.733169 11 12 13 14 15 11 H 0.000000 12 C 2.091122 0.000000 13 C 2.757877 1.507912 0.000000 14 H 3.041022 1.076760 2.199205 0.000000 15 H 3.662587 2.135564 1.085348 2.441863 0.000000 16 H 2.506631 2.142570 1.084207 3.058183 1.752332 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9388973 2.7879897 2.0169284 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 222.6414399439 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) = -231.689822917 A.U. after 9 cycles Convg = 0.9680D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.06D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.70D-01 1.50D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.87D-03 1.96D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.03D-05 1.32D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.43D-07 7.07D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.34D-10 4.06D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.31D-12 2.17D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.98D-15 1.53D-08. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 54.97 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001774785 0.000496946 -0.000090601 2 1 0.000172024 0.000097242 0.000000151 3 1 0.000241694 0.000039803 0.000020642 4 6 0.000400750 -0.000109244 -0.000149113 5 6 -0.000120090 -0.000395648 -0.000324500 6 1 -0.000045031 -0.000002265 -0.000030199 7 1 -0.000033279 -0.000049735 -0.000087221 8 1 -0.000040207 -0.000077089 0.000016745 9 6 -0.001774790 0.000496931 0.000090601 10 1 -0.000172025 0.000097240 -0.000000151 11 1 -0.000241694 0.000039801 -0.000020642 12 6 -0.000400749 -0.000109248 0.000149113 13 6 0.000120093 -0.000395647 0.000324500 14 1 0.000045031 -0.000002265 0.000030199 15 1 0.000033279 -0.000049735 0.000087221 16 1 0.000040207 -0.000077088 -0.000016745 ------------------------------------------------------------------- Cartesian Forces: Max 0.001774790 RMS 0.000408121 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 = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 8.79936 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.742754 -1.144571 -0.335620 2 1 0 2.296746 -1.939729 0.126338 3 1 0 1.365203 -1.337478 -1.322313 4 6 0 1.530992 0.001254 0.275685 5 6 0 0.723123 1.140949 -0.291834 6 1 0 1.913300 0.153817 1.270730 7 1 0 1.199733 2.085179 -0.048116 8 1 0 0.670823 1.066639 -1.372242 9 6 0 -1.742745 -1.144586 0.335620 10 1 0 -2.296729 -1.939749 -0.126338 11 1 0 -1.365192 -1.337489 1.322313 12 6 0 -1.530992 0.001241 -0.275685 13 6 0 -0.723132 1.140943 0.291834 14 1 0 -1.913301 0.153801 -1.270730 15 1 0 -1.199751 2.085169 0.048116 16 1 0 -0.670832 1.066633 1.372242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073587 0.000000 3 H 1.073928 1.824573 0.000000 4 C 1.315846 2.091913 2.091240 0.000000 5 C 2.503032 3.484499 2.759846 1.507858 0.000000 6 H 2.072500 2.416527 3.041092 1.076824 2.198308 7 H 3.287676 4.175375 3.655891 2.134789 1.085416 8 H 2.667034 3.731972 2.502885 2.142568 1.084222 9 C 3.549545 4.122322 3.527788 3.468990 3.420215 10 H 4.122322 4.600420 3.899082 4.310518 4.317128 11 H 3.527788 3.899082 3.801198 3.357908 3.620661 12 C 3.468990 4.310518 3.357908 3.111230 2.525911 13 C 3.420215 4.317128 3.620661 2.525911 1.559590 14 H 3.990858 4.905014 3.602106 3.778601 2.980508 15 H 4.385979 5.332112 4.491278 3.442593 2.169000 16 H 3.692101 4.404203 4.145577 2.680578 2.172045 6 7 8 9 10 6 H 0.000000 7 H 2.445136 0.000000 8 H 3.059786 1.752279 0.000000 9 C 3.990857 4.385979 3.692101 0.000000 10 H 4.905014 5.332112 4.404203 1.073587 0.000000 11 H 3.602106 4.491278 4.145577 1.073928 1.824573 12 C 3.778601 3.442593 2.680578 1.315846 2.091913 13 C 2.980508 2.169000 2.172045 2.503032 3.484499 14 H 4.593680 3.862122 2.742494 2.072500 2.416527 15 H 3.862122 2.401413 2.560052 3.287676 4.175375 16 H 2.742494 2.560052 3.054869 2.667034 3.731972 11 12 13 14 15 11 H 0.000000 12 C 2.091240 0.000000 13 C 2.759846 1.507858 0.000000 14 H 3.041092 1.076824 2.198308 0.000000 15 H 3.655891 2.134789 1.085416 2.445136 0.000000 16 H 2.502885 2.142568 1.084222 3.059786 1.752279 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): 4.9736234 2.7398356 1.9991204 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 222.2981457043 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) = -231.690087630 A.U. after 10 cycles Convg = 0.1963D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.05D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.63D-01 1.46D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.79D-03 1.96D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.94D-05 1.29D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.41D-07 7.02D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.29D-10 3.97D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.33D-12 2.17D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.00D-15 1.52D-08. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 55.04 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001459813 0.000485014 -0.000120015 2 1 0.000139896 0.000080680 -0.000005283 3 1 0.000210134 0.000053078 0.000027502 4 6 0.000317134 -0.000174584 -0.000124656 5 6 -0.000079959 -0.000325378 -0.000218592 6 1 -0.000047711 -0.000021497 -0.000036187 7 1 -0.000024924 -0.000040447 -0.000059160 8 1 -0.000025797 -0.000056857 0.000014131 9 6 -0.001459817 0.000485001 0.000120015 10 1 -0.000139896 0.000080679 0.000005283 11 1 -0.000210135 0.000053076 -0.000027502 12 6 -0.000317132 -0.000174587 0.000124656 13 6 0.000079962 -0.000325377 0.000218592 14 1 0.000047712 -0.000021497 0.000036187 15 1 0.000024924 -0.000040447 0.000059160 16 1 0.000025798 -0.000056857 -0.000014131 ------------------------------------------------------------------- Cartesian Forces: Max 0.001459817 RMS 0.000340041 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 = 0.31424 NET REACTION COORDINATE UP TO THIS POINT = 9.11360 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.769975 -1.138473 -0.339690 2 1 0 2.329380 -1.928429 0.124595 3 1 0 1.406753 -1.331173 -1.331898 4 6 0 1.535526 0.000970 0.275167 5 6 0 0.721635 1.134995 -0.294965 6 1 0 1.904633 0.153245 1.275302 7 1 0 1.197360 2.081516 -0.058183 8 1 0 0.665419 1.054944 -1.374784 9 6 0 -1.769965 -1.138488 0.339690 10 1 0 -2.329363 -1.928449 -0.124595 11 1 0 -1.406741 -1.331185 1.331898 12 6 0 -1.535527 0.000957 -0.275167 13 6 0 -0.721645 1.134988 0.294965 14 1 0 -1.904634 0.153228 -1.275302 15 1 0 -1.197378 2.081505 0.058183 16 1 0 -0.665428 1.054939 1.374784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073557 0.000000 3 H 1.074031 1.824645 0.000000 4 C 1.315806 2.091759 2.091375 0.000000 5 C 2.503931 3.485031 2.761630 1.507806 0.000000 6 H 2.072406 2.416175 3.041196 1.076892 2.197511 7 H 3.282600 4.170675 3.648649 2.134045 1.085487 8 H 2.665060 3.730606 2.498994 2.142495 1.084240 9 C 3.604543 4.180299 3.594839 3.496970 3.432140 10 H 4.180299 4.665403 3.971509 4.338184 4.326928 11 H 3.594839 3.971509 3.874476 3.398273 3.641252 12 C 3.496970 4.338184 3.398273 3.119973 2.526106 13 C 3.432140 4.326928 3.641252 2.526106 1.559191 14 H 4.005822 4.921370 3.629316 3.776485 2.970222 15 H 4.396788 5.340599 4.512227 3.441580 2.168688 16 H 3.698873 4.408212 4.160961 2.676604 2.172191 6 7 8 9 10 6 H 0.000000 7 H 2.448805 0.000000 8 H 3.061318 1.752212 0.000000 9 C 4.005822 4.396788 3.698873 0.000000 10 H 4.921370 5.340599 4.408212 1.073557 0.000000 11 H 3.629316 4.512227 4.160961 1.074031 1.824645 12 C 3.776485 3.441580 2.676604 1.315806 2.091759 13 C 2.970222 2.168688 2.172191 2.503931 3.485031 14 H 4.584332 3.849940 2.725466 2.072406 2.416175 15 H 3.849940 2.397563 2.564611 3.282600 4.170675 16 H 2.725465 2.564611 3.054714 2.665060 3.730606 11 12 13 14 15 11 H 0.000000 12 C 2.091375 0.000000 13 C 2.761630 1.507806 0.000000 14 H 3.041196 1.076892 2.197511 0.000000 15 H 3.648650 2.134045 1.085487 2.448805 0.000000 16 H 2.498994 2.142495 1.084240 3.061318 1.752212 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0096038 2.6929136 1.9817272 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 221.9640496459 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) = -231.690306422 A.U. after 10 cycles Convg = 0.2029D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.03D+01 2.40D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.55D-01 1.43D-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. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.37D-12 2.17D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.03D-15 1.51D-08. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 55.12 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001182976 0.000479323 -0.000143007 2 1 0.000113225 0.000064001 -0.000008827 3 1 0.000184631 0.000067149 0.000040843 4 6 0.000244534 -0.000238711 -0.000104735 5 6 -0.000047180 -0.000261614 -0.000130271 6 1 -0.000052261 -0.000040712 -0.000048087 7 1 -0.000016313 -0.000030223 -0.000035184 8 1 -0.000014381 -0.000039205 0.000009621 9 6 -0.001182980 0.000479313 0.000143007 10 1 -0.000113225 0.000064000 0.000008827 11 1 -0.000184632 0.000067147 -0.000040843 12 6 -0.000244532 -0.000238714 0.000104735 13 6 0.000047182 -0.000261614 0.000130271 14 1 0.000052262 -0.000040712 0.000048087 15 1 0.000016313 -0.000030223 0.000035184 16 1 0.000014382 -0.000039204 -0.000009621 ------------------------------------------------------------------- Cartesian Forces: Max 0.001182980 RMS 0.000283816 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 = 0.31416 NET REACTION COORDINATE UP TO THIS POINT = 9.42776 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.796971 -1.131760 -0.345132 2 1 0 2.360688 -1.917659 0.120750 3 1 0 1.449766 -1.321724 -1.343700 4 6 0 1.539154 -0.000323 0.275066 5 6 0 0.720617 1.129355 -0.296910 6 1 0 1.893370 0.149198 1.281064 7 1 0 1.195476 2.077555 -0.064795 8 1 0 0.662160 1.045353 -1.376336 9 6 0 -1.796961 -1.131775 0.345132 10 1 0 -2.360671 -1.917679 -0.120750 11 1 0 -1.449755 -1.321737 1.343700 12 6 0 -1.539154 -0.000336 -0.275066 13 6 0 -0.720626 1.129349 0.296910 14 1 0 -1.893371 0.149181 -1.281064 15 1 0 -1.195494 2.077544 0.064795 16 1 0 -0.662169 1.045347 1.376336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073527 0.000000 3 H 1.074139 1.824701 0.000000 4 C 1.315776 2.091628 2.091530 0.000000 5 C 2.504697 3.485480 2.763190 1.507758 0.000000 6 H 2.072356 2.415908 3.041346 1.076966 2.196830 7 H 3.277207 4.165799 3.640791 2.133353 1.085565 8 H 2.662893 3.729036 2.494883 2.142356 1.084267 9 C 3.659619 4.237217 3.664624 3.523458 3.444289 10 H 4.237217 4.727532 4.046011 4.363664 4.337025 11 H 3.664624 4.046011 3.953396 3.438268 3.661962 12 C 3.523458 4.363664 3.438268 3.127080 2.526509 13 C 3.444289 4.337025 3.661962 2.526509 1.558783 14 H 4.016890 4.932944 3.652951 3.771754 2.960107 15 H 4.407099 5.348945 4.531697 3.440937 2.168265 16 H 3.708182 4.415151 4.178743 2.674330 2.172304 6 7 8 9 10 6 H 0.000000 7 H 2.452948 0.000000 8 H 3.062801 1.752143 0.000000 9 C 4.016890 4.407099 3.708182 0.000000 10 H 4.932944 5.348945 4.415151 1.073527 0.000000 11 H 3.652951 4.531697 4.178743 1.074139 1.824701 12 C 3.771754 3.440937 2.674330 1.315776 2.091628 13 C 2.960107 2.168265 2.172304 2.504697 3.485480 14 H 4.572079 3.839129 2.709786 2.072356 2.415908 15 H 3.839129 2.394479 2.567713 3.277207 4.165799 16 H 2.709786 2.567713 3.054676 2.662893 3.729036 11 12 13 14 15 11 H 0.000000 12 C 2.091530 0.000000 13 C 2.763190 1.507758 0.000000 14 H 3.041346 1.076966 2.196830 0.000000 15 H 3.640791 2.133353 1.085565 2.452948 0.000000 16 H 2.494883 2.142356 1.084267 3.062801 1.752143 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0463954 2.6477588 1.9649995 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 221.6437215948 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) = -231.690487630 A.U. after 10 cycles Convg = 0.1987D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.02D+01 2.39D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.46D-01 1.39D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.59D-03 1.96D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.74D-05 1.23D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.35D-07 6.82D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.20D-10 3.76D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.40D-12 2.18D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.04D-15 1.49D-08. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 55.19 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000945391 0.000479967 -0.000158363 2 1 0.000091866 0.000047889 -0.000011051 3 1 0.000165669 0.000082142 0.000063881 4 6 0.000186426 -0.000299941 -0.000090118 5 6 -0.000022186 -0.000205240 -0.000060652 6 1 -0.000058806 -0.000059788 -0.000069004 7 1 -0.000008610 -0.000020512 -0.000015924 8 1 -0.000005789 -0.000024510 0.000005144 9 6 -0.000945395 0.000479958 0.000158363 10 1 -0.000091866 0.000047888 0.000011051 11 1 -0.000165670 0.000082140 -0.000063881 12 6 -0.000186423 -0.000299943 0.000090119 13 6 0.000022187 -0.000205240 0.000060652 14 1 0.000058807 -0.000059787 0.000069004 15 1 0.000008610 -0.000020512 0.000015924 16 1 0.000005790 -0.000024510 -0.000005143 ------------------------------------------------------------------- Cartesian Forces: Max 0.000945395 RMS 0.000240718 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31408 NET REACTION COORDINATE UP TO THIS POINT = 9.74184 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.823409 -1.124455 -0.351993 2 1 0 2.390114 -1.907682 0.114700 3 1 0 1.494044 -1.308813 -1.357753 4 6 0 1.541635 -0.002764 0.275397 5 6 0 0.720112 1.124186 -0.297564 6 1 0 1.879108 0.141201 1.288026 7 1 0 1.194245 2.073358 -0.067540 8 1 0 0.661224 1.038286 -1.376855 9 6 0 -1.823400 -1.124471 0.351993 10 1 0 -2.390097 -1.907702 -0.114700 11 1 0 -1.494033 -1.308826 1.357753 12 6 0 -1.541635 -0.002777 -0.275397 13 6 0 -0.720122 1.124180 0.297564 14 1 0 -1.879109 0.141185 -1.288026 15 1 0 -1.194263 2.073348 0.067540 16 1 0 -0.661233 1.038281 1.376855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073499 0.000000 3 H 1.074255 1.824747 0.000000 4 C 1.315753 2.091519 2.091700 0.000000 5 C 2.505318 3.485841 2.764499 1.507713 0.000000 6 H 2.072354 2.415728 3.041540 1.077048 2.196275 7 H 3.271509 4.160768 3.632301 2.132737 1.085653 8 H 2.660539 3.727267 2.490548 2.142159 1.084304 9 C 3.714137 4.292251 3.736662 3.547894 3.456564 10 H 4.292251 4.785712 4.121942 4.386283 4.347320 11 H 3.736662 4.121942 4.037645 3.477437 3.682670 12 C 3.547894 4.386283 3.477437 3.132080 2.527060 13 C 3.456564 4.347320 3.682670 2.527060 1.558348 14 H 4.023263 4.938801 3.672263 3.763841 2.950128 15 H 4.416820 5.357106 4.549447 3.440724 2.167727 16 H 3.720186 4.425206 4.199065 2.673875 2.172365 6 7 8 9 10 6 H 0.000000 7 H 2.457606 0.000000 8 H 3.064244 1.752082 0.000000 9 C 4.023263 4.416820 3.720186 0.000000 10 H 4.938801 5.357106 4.425206 1.073499 0.000000 11 H 3.672263 4.549447 4.199065 1.074255 1.824747 12 C 3.763841 3.440724 2.673875 1.315753 2.091519 13 C 2.950128 2.167727 2.172365 2.505318 3.485841 14 H 4.556340 3.829933 2.695547 2.072354 2.415728 15 H 3.829933 2.392325 2.569136 3.271509 4.160768 16 H 2.695547 2.569136 3.054801 2.660539 3.727267 11 12 13 14 15 11 H 0.000000 12 C 2.091700 0.000000 13 C 2.764499 1.507713 0.000000 14 H 3.041540 1.077048 2.196275 0.000000 15 H 3.632301 2.132737 1.085653 2.457606 0.000000 16 H 2.490548 2.142159 1.084304 3.064244 1.752082 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0834408 2.6050052 1.9492139 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 221.3426476719 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) = -231.690639608 A.U. after 10 cycles Convg = 0.2176D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.00D+01 2.38D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.37D-01 1.35D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.46D-03 1.96D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.63D-05 1.20D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.32D-07 6.66D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.15D-10 3.66D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.44D-12 2.17D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.19D-15 1.47D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 55.27 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000748275 0.000484468 -0.000166429 2 1 0.000075090 0.000033577 -0.000013071 3 1 0.000152905 0.000097298 0.000097660 4 6 0.000145118 -0.000354344 -0.000080357 5 6 -0.000004372 -0.000156836 -0.000009437 6 1 -0.000066873 -0.000077816 -0.000100147 7 1 -0.000003193 -0.000013295 -0.000001773 8 1 0.000000518 -0.000013048 0.000003078 9 6 -0.000748279 0.000484461 0.000166429 10 1 -0.000075090 0.000033576 0.000013071 11 1 -0.000152906 0.000097297 -0.000097660 12 6 -0.000145115 -0.000354345 0.000080358 13 6 0.000004373 -0.000156836 0.000009437 14 1 0.000066874 -0.000077816 0.000100147 15 1 0.000003194 -0.000013295 0.000001773 16 1 -0.000000518 -0.000013048 -0.000003078 ------------------------------------------------------------------- Cartesian Forces: Max 0.000748279 RMS 0.000211183 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 = 0.31403 NET REACTION COORDINATE UP TO THIS POINT = 10.05588 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.848962 -1.116637 -0.360126 2 1 0 2.417247 -1.898671 0.106586 3 1 0 1.539153 -1.292463 -1.373723 4 6 0 1.542852 -0.006375 0.276096 5 6 0 0.720111 1.119592 -0.296950 6 1 0 1.861814 0.129171 1.295951 7 1 0 1.193741 2.068997 -0.066381 8 1 0 0.662558 1.033924 -1.376381 9 6 0 -1.848952 -1.116653 0.360126 10 1 0 -2.417231 -1.898692 -0.106586 11 1 0 -1.539142 -1.292476 1.373723 12 6 0 -1.542852 -0.006388 -0.276096 13 6 0 -0.720121 1.119586 0.296950 14 1 0 -1.861815 0.129155 -1.295951 15 1 0 -1.193759 2.068987 0.066381 16 1 0 -0.662567 1.033918 1.376381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073474 0.000000 3 H 1.074372 1.824789 0.000000 4 C 1.315737 2.091431 2.091875 0.000000 5 C 2.505796 3.486119 2.765552 1.507676 0.000000 6 H 2.072388 2.415624 3.041761 1.077131 2.195848 7 H 3.265557 4.155632 3.623240 2.132215 1.085752 8 H 2.658052 3.725351 2.486061 2.141920 1.084354 9 C 3.767404 4.344686 3.810040 3.569890 3.468808 10 H 4.344686 4.839176 4.198348 4.405629 4.357659 11 H 3.810040 4.198348 4.126059 3.515328 3.703167 12 C 3.569890 4.405629 3.515328 3.134723 2.527701 13 C 3.468808 4.357659 3.703167 2.527701 1.557878 14 H 4.024628 4.938579 3.686954 3.752527 2.940291 15 H 4.425863 5.365006 4.565310 3.440952 2.167085 16 H 3.734718 4.438211 4.221693 2.675203 2.172366 6 7 8 9 10 6 H 0.000000 7 H 2.462762 0.000000 8 H 3.065640 1.752036 0.000000 9 C 4.024628 4.425863 3.734718 0.000000 10 H 4.938579 5.365006 4.438211 1.073474 0.000000 11 H 3.686954 4.565310 4.221693 1.074372 1.824789 12 C 3.752527 3.440952 2.675203 1.315737 2.091431 13 C 2.940291 2.167085 2.172366 2.505796 3.486119 14 H 4.536889 3.822467 2.682822 2.072388 2.415624 15 H 3.822467 2.391189 2.568819 3.265557 4.155632 16 H 2.682822 2.568819 3.055103 2.658052 3.725351 11 12 13 14 15 11 H 0.000000 12 C 2.091875 0.000000 13 C 2.765552 1.507676 0.000000 14 H 3.041761 1.077131 2.195848 0.000000 15 H 3.623240 2.132215 1.085752 2.462762 0.000000 16 H 2.486061 2.141920 1.084354 3.065640 1.752036 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1202688 2.5651557 1.9345704 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 221.0653497480 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) = -231.690769969 A.U. after 10 cycles Convg = 0.2472D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.97D+01 2.36D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.26D-01 1.34D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.32D-03 1.96D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.50D-05 1.17D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.27D-07 6.47D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.10D-10 3.56D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.46D-12 2.13D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.12D-15 1.41D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 55.34 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000591477 0.000488447 -0.000168550 2 1 0.000061779 0.000022397 -0.000015880 3 1 0.000144717 0.000110814 0.000139053 4 6 0.000119774 -0.000396944 -0.000074282 5 6 0.000007668 -0.000116652 0.000025113 6 1 -0.000075102 -0.000093084 -0.000138816 7 1 -0.000000959 -0.000010149 0.000007347 8 1 0.000005203 -0.000004826 0.000005054 9 6 -0.000591481 0.000488443 0.000168550 10 1 -0.000061779 0.000022396 0.000015880 11 1 -0.000144718 0.000110813 -0.000139054 12 6 -0.000119771 -0.000396945 0.000074282 13 6 -0.000007667 -0.000116652 -0.000025113 14 1 0.000075103 -0.000093083 0.000138816 15 1 0.000000960 -0.000010149 -0.000007347 16 1 -0.000005203 -0.000004826 -0.000005054 ------------------------------------------------------------------- Cartesian Forces: Max 0.000591481 RMS 0.000193595 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 = 0.31406 NET REACTION COORDINATE UP TO THIS POINT = 10.36994 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.873447 -1.108407 -0.369228 2 1 0 2.442007 -1.890637 0.096774 3 1 0 1.584608 -1.273039 -1.390983 4 6 0 1.542864 -0.011052 0.277034 5 6 0 0.720544 1.115582 -0.295231 6 1 0 1.841837 0.113462 1.304405 7 1 0 1.193917 2.064523 -0.061728 8 1 0 0.665856 1.032107 -1.375043 9 6 0 -1.873438 -1.108423 0.369228 10 1 0 -2.441991 -1.890658 -0.096774 11 1 0 -1.584597 -1.273053 1.390983 12 6 0 -1.542864 -0.011066 -0.277034 13 6 0 -0.720554 1.115576 0.295231 14 1 0 -1.841838 0.113446 -1.304405 15 1 0 -1.193935 2.064512 0.061728 16 1 0 -0.665865 1.032102 1.375043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073453 0.000000 3 H 1.074484 1.824824 0.000000 4 C 1.315723 2.091360 2.092040 0.000000 5 C 2.506150 3.486324 2.766367 1.507648 0.000000 6 H 2.072440 2.415572 3.041984 1.077209 2.195535 7 H 3.259417 4.150438 3.613707 2.131792 1.085861 8 H 2.655512 3.723358 2.481544 2.141655 1.084414 9 C 3.818961 4.394218 3.883750 3.589407 3.480869 10 H 4.394218 4.887832 4.274333 4.421733 4.367893 11 H 3.883750 4.274333 4.217012 3.551695 3.723247 12 C 3.589407 4.421733 3.551695 3.135077 2.528376 13 C 3.480869 4.367893 3.723247 2.528376 1.557373 14 H 4.021297 4.932645 3.697346 3.738002 2.930617 15 H 4.434182 5.372570 4.579292 3.441569 2.166361 16 H 3.751315 4.453677 4.246080 2.678111 2.172306 6 7 8 9 10 6 H 0.000000 7 H 2.468351 0.000000 8 H 3.066967 1.752007 0.000000 9 C 4.021297 4.434182 3.751315 0.000000 10 H 4.932645 5.372570 4.453677 1.073453 0.000000 11 H 3.697346 4.579292 4.246080 1.074484 1.824824 12 C 3.738002 3.441569 2.678111 1.315723 2.091360 13 C 2.930617 2.166361 2.172306 2.506150 3.486324 14 H 4.513907 3.816642 2.671602 2.072440 2.415572 15 H 3.816642 2.391041 2.566903 3.259417 4.150438 16 H 2.671602 2.566903 3.055561 2.655512 3.723358 11 12 13 14 15 11 H 0.000000 12 C 2.092040 0.000000 13 C 2.766367 1.507648 0.000000 14 H 3.041984 1.077209 2.195535 0.000000 15 H 3.613707 2.131792 1.085861 2.468351 0.000000 16 H 2.481544 2.141655 1.084414 3.066967 1.752007 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.1567273 2.5283535 1.9211009 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 220.8135229537 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) = -231.690884852 A.U. after 10 cycles Convg = 0.2638D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.95D+01 2.35D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.14D-01 1.33D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.16D-03 1.95D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.37D-05 1.14D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.23D-07 6.43D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.02D-10 3.99D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.48D-12 2.23D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.05D-15 1.33D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 55.41 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000471902 0.000488425 -0.000166092 2 1 0.000051021 0.000014940 -0.000019611 3 1 0.000138632 0.000120728 0.000181674 4 6 0.000106746 -0.000424887 -0.000070925 5 6 0.000015533 -0.000084730 0.000046115 6 1 -0.000081613 -0.000103959 -0.000179070 7 1 -0.000001624 -0.000011043 0.000012213 8 1 0.000008725 0.000000529 0.000010672 9 6 -0.000471906 0.000488421 0.000166092 10 1 -0.000051021 0.000014939 0.000019611 11 1 -0.000138633 0.000120727 -0.000181675 12 6 -0.000106742 -0.000424888 0.000070926 13 6 -0.000015533 -0.000084731 -0.000046115 14 1 0.000081614 -0.000103958 0.000179070 15 1 0.000001624 -0.000011043 -0.000012213 16 1 -0.000008725 0.000000529 -0.000010672 ------------------------------------------------------------------- Cartesian Forces: Max 0.000488425 RMS 0.000184317 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 = 0.31415 NET REACTION COORDINATE UP TO THIS POINT = 10.68409 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.896886 -1.099854 -0.378942 2 1 0 2.464647 -1.883434 0.085722 3 1 0 1.630058 -1.251086 -1.408825 4 6 0 1.541859 -0.016613 0.278049 5 6 0 0.721306 1.112074 -0.292656 6 1 0 1.819739 0.094701 1.312898 7 1 0 1.194639 2.059952 -0.054278 8 1 0 0.670663 1.032416 -1.373019 9 6 0 -1.896876 -1.099870 0.378942 10 1 0 -2.464631 -1.883456 -0.085722 11 1 0 -1.630047 -1.251100 1.408825 12 6 0 -1.541859 -0.016626 -0.278049 13 6 0 -0.721316 1.112068 0.292656 14 1 0 -1.819739 0.094686 -1.312898 15 1 0 -1.194657 2.059941 0.054278 16 1 0 -0.670672 1.032410 1.373019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073436 0.000000 3 H 1.074582 1.824849 0.000000 4 C 1.315710 2.091304 2.092187 0.000000 5 C 2.506404 3.486471 2.766982 1.507629 0.000000 6 H 2.072495 2.415552 3.042186 1.077274 2.195314 7 H 3.253141 4.145216 3.603798 2.131461 1.085974 8 H 2.652996 3.721356 2.477116 2.141372 1.084479 9 C 3.868723 4.441041 3.957050 3.606733 3.492653 10 H 4.441041 4.932259 4.349364 4.435019 4.377924 11 H 3.957050 4.349364 4.308994 3.586586 3.742792 12 C 3.606733 4.435019 3.586586 3.133458 2.529050 13 C 3.492653 4.377924 3.742792 2.529050 1.556839 14 H 4.014038 4.921897 3.704241 3.720732 2.921110 15 H 4.441804 5.379750 4.591578 3.442481 2.165579 16 H 3.769386 4.470964 4.271577 2.682294 2.172193 6 7 8 9 10 6 H 0.000000 7 H 2.474293 0.000000 8 H 3.068197 1.751988 0.000000 9 C 4.014038 4.441804 3.769386 0.000000 10 H 4.921897 5.379750 4.470964 1.073436 0.000000 11 H 3.704241 4.591578 4.271577 1.074582 1.824849 12 C 3.720732 3.442481 2.682294 1.315710 2.091304 13 C 2.921110 2.165579 2.172193 2.506404 3.486471 14 H 4.487828 3.812201 2.661777 2.072495 2.415552 15 H 3.812201 2.391761 2.563670 3.253141 4.145216 16 H 2.661777 2.563670 3.056126 2.652996 3.721356 11 12 13 14 15 11 H 0.000000 12 C 2.092187 0.000000 13 C 2.766982 1.507629 0.000000 14 H 3.042186 1.077274 2.195314 0.000000 15 H 3.603798 2.131461 1.085974 2.474293 0.000000 16 H 2.477116 2.141372 1.084479 3.068197 1.751988 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.1930451 2.4943518 1.9086672 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 220.5856524221 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) = -231.690988626 A.U. after 10 cycles Convg = 0.2622D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.93D+01 2.33D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.02D-01 1.32D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.99D-03 1.94D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.23D-05 1.11D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.18D-07 6.42D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.93D-10 3.95D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.48D-12 2.19D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.89D-15 1.29D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 55.47 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000383241 0.000483870 -0.000159993 2 1 0.000042391 0.000010719 -0.000023609 3 1 0.000132515 0.000126140 0.000219772 4 6 0.000101760 -0.000439360 -0.000069869 5 6 0.000020483 -0.000060684 0.000057346 6 1 -0.000085026 -0.000109920 -0.000215369 7 1 -0.000003963 -0.000014440 0.000014083 8 1 0.000011263 0.000003677 0.000017933 9 6 -0.000383245 0.000483866 0.000159994 10 1 -0.000042391 0.000010719 0.000023609 11 1 -0.000132516 0.000126139 -0.000219772 12 6 -0.000101756 -0.000439361 0.000069869 13 6 -0.000020483 -0.000060684 -0.000057346 14 1 0.000085027 -0.000109919 0.000215369 15 1 0.000003963 -0.000014440 -0.000014083 16 1 -0.000011263 0.000003677 -0.000017933 ------------------------------------------------------------------- Cartesian Forces: Max 0.000483870 RMS 0.000179477 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31424 NET REACTION COORDINATE UP TO THIS POINT = 10.99833 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.919441 -1.091031 -0.388960 2 1 0 2.485603 -1.876844 0.073848 3 1 0 1.675338 -1.227138 -1.426645 4 6 0 1.540072 -0.022863 0.278996 5 6 0 0.722290 1.108944 -0.289480 6 1 0 1.796089 0.073552 1.321007 7 1 0 1.195749 2.055275 -0.044776 8 1 0 0.676522 1.034346 -1.370487 9 6 0 -1.919432 -1.091047 0.388960 10 1 0 -2.485587 -1.876865 -0.073848 11 1 0 -1.675328 -1.227152 1.426645 12 6 0 -1.540072 -0.022877 -0.278996 13 6 0 -0.722299 1.108938 0.289480 14 1 0 -1.796090 0.073537 -1.321007 15 1 0 -1.195767 2.055265 0.044776 16 1 0 -0.676531 1.034341 1.370487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073421 0.000000 3 H 1.074664 1.824863 0.000000 4 C 1.315700 2.091258 2.092316 0.000000 5 C 2.506583 3.486576 2.767440 1.507621 0.000000 6 H 2.072548 2.415550 3.042362 1.077324 2.195165 7 H 3.246757 4.139970 3.593577 2.131208 1.086088 8 H 2.650561 3.719396 2.472872 2.141076 1.084544 9 C 3.916900 4.485656 4.029555 3.622331 3.504131 10 H 4.485656 4.973384 4.423291 4.446095 4.387713 11 H 4.029555 4.423291 4.400935 3.620249 3.761781 12 C 3.622331 4.446095 3.620249 3.130279 2.529705 13 C 3.504131 4.387713 3.761781 2.529705 1.556288 14 H 4.003761 4.907392 3.708601 3.701254 2.911761 15 H 4.448801 5.386540 4.602444 3.443587 2.164761 16 H 3.788394 4.489473 4.297618 2.687446 2.172040 6 7 8 9 10 6 H 0.000000 7 H 2.480523 0.000000 8 H 3.069315 1.751971 0.000000 9 C 4.003761 4.448801 3.788394 0.000000 10 H 4.907392 5.386540 4.489473 1.073421 0.000000 11 H 3.708601 4.602444 4.297618 1.074664 1.824863 12 C 3.701254 3.443587 2.687446 1.315700 2.091258 13 C 2.911761 2.164761 2.172040 2.506583 3.486576 14 H 4.459146 3.808826 2.653189 2.072548 2.415550 15 H 3.808826 2.393193 2.559436 3.246757 4.139970 16 H 2.653189 2.559436 3.056746 2.650561 3.719396 11 12 13 14 15 11 H 0.000000 12 C 2.092316 0.000000 13 C 2.767440 1.507621 0.000000 14 H 3.042362 1.077324 2.195165 0.000000 15 H 3.593577 2.131208 1.086088 2.480523 0.000000 16 H 2.472872 2.141076 1.084544 3.069315 1.751971 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.2296962 2.4626812 1.8970399 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 220.3782152626 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) = -231.691084100 A.U. after 10 cycles Convg = 0.2512D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.90D+01 2.31D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.90D-01 1.31D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.81D-03 1.93D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.08D-05 1.08D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.12D-07 6.37D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.80D-10 3.81D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.46D-12 2.23D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.63D-15 1.36D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 55.53 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000317527 0.000476255 -0.000150924 2 1 0.000035664 0.000008697 -0.000027143 3 1 0.000125281 0.000127399 0.000250827 4 6 0.000101598 -0.000444069 -0.000070887 5 6 0.000023367 -0.000043424 0.000062217 6 1 -0.000085022 -0.000111579 -0.000245154 7 1 -0.000006736 -0.000018587 0.000014162 8 1 0.000012901 0.000005312 0.000024885 9 6 -0.000317531 0.000476252 0.000150924 10 1 -0.000035664 0.000008697 0.000027143 11 1 -0.000125283 0.000127397 -0.000250827 12 6 -0.000101594 -0.000444070 0.000070887 13 6 -0.000023367 -0.000043424 -0.000062218 14 1 0.000085023 -0.000111578 0.000245154 15 1 0.000006736 -0.000018587 -0.000014162 16 1 -0.000012901 0.000005311 -0.000024885 ------------------------------------------------------------------- Cartesian Forces: Max 0.000476255 RMS 0.000176467 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 = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 11.31262 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.941321 -1.081964 -0.399049 2 1 0 2.505326 -1.870646 0.061472 3 1 0 1.720408 -1.201620 -1.444003 4 6 0 1.537722 -0.029642 0.279762 5 6 0 0.723408 1.106065 -0.285914 6 1 0 1.771363 0.050569 1.328417 7 1 0 1.197109 2.050470 -0.033854 8 1 0 0.683056 1.037445 -1.367595 9 6 0 -1.941311 -1.081980 0.399049 10 1 0 -2.505310 -1.870668 -0.061472 11 1 0 -1.720397 -1.201635 1.444003 12 6 0 -1.537722 -0.029655 -0.279762 13 6 0 -0.723417 1.106059 0.285914 14 1 0 -1.771364 0.050554 -1.328417 15 1 0 -1.197127 2.050460 0.033854 16 1 0 -0.683065 1.037439 1.367595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073407 0.000000 3 H 1.074731 1.824869 0.000000 4 C 1.315696 2.091221 2.092431 0.000000 5 C 2.506707 3.486649 2.767777 1.507623 0.000000 6 H 2.072597 2.415558 3.042513 1.077358 2.195073 7 H 3.240271 4.134691 3.583079 2.131018 1.086198 8 H 2.648245 3.717511 2.468876 2.140773 1.084606 9 C 3.963811 4.528636 4.101139 3.636663 3.515316 10 H 4.528636 5.012145 4.496188 4.455550 4.397264 11 H 4.101139 4.496188 4.492184 3.652994 3.780248 12 C 3.636663 4.455550 3.652994 3.125927 2.530337 13 C 3.515316 4.397264 3.780248 2.530337 1.555728 14 H 3.991284 4.890080 3.711303 3.680043 2.902551 15 H 4.455259 5.392958 4.612168 3.444806 2.163928 16 H 3.807926 4.508742 4.323789 2.693314 2.171857 6 7 8 9 10 6 H 0.000000 7 H 2.486997 0.000000 8 H 3.070312 1.751951 0.000000 9 C 3.991284 4.455259 3.807926 0.000000 10 H 4.890080 5.392958 4.508742 1.073407 0.000000 11 H 3.711303 4.612168 4.323789 1.074731 1.824869 12 C 3.680043 3.444806 2.693314 1.315696 2.091221 13 C 2.902551 2.163928 2.171857 2.506707 3.486649 14 H 4.428282 3.806230 2.645688 2.072597 2.415558 15 H 3.806230 2.395193 2.554476 3.240271 4.134691 16 H 2.645688 2.554476 3.057376 2.648245 3.717511 11 12 13 14 15 11 H 0.000000 12 C 2.092431 0.000000 13 C 2.767777 1.507623 0.000000 14 H 3.042513 1.077358 2.195073 0.000000 15 H 3.583079 2.131018 1.086198 2.486997 0.000000 16 H 2.468876 2.140773 1.084606 3.070312 1.751951 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.2672153 2.4328443 1.8859831 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 220.1872305634 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) = -231.691172931 A.U. after 10 cycles Convg = 0.2407D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.87D+01 2.28D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.77D-01 1.30D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.63D-03 1.92D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.94D-05 1.05D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.06D-07 6.46D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.66D-10 3.87D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.43D-12 2.26D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.40D-15 1.43D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 55.59 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000267111 0.000467096 -0.000139428 2 1 0.000030528 0.000007923 -0.000029837 3 1 0.000116678 0.000125422 0.000275055 4 6 0.000104363 -0.000442657 -0.000073627 5 6 0.000024773 -0.000031379 0.000063171 6 1 -0.000082042 -0.000109979 -0.000268492 7 1 -0.000009234 -0.000022403 0.000013274 8 1 0.000013763 0.000005979 0.000030545 9 6 -0.000267115 0.000467094 0.000139428 10 1 -0.000030528 0.000007923 0.000029837 11 1 -0.000116679 0.000125421 -0.000275055 12 6 -0.000104360 -0.000442658 0.000073627 13 6 -0.000024773 -0.000031380 -0.000063171 14 1 0.000082043 -0.000109978 0.000268492 15 1 0.000009235 -0.000022403 -0.000013274 16 1 -0.000013763 0.000005979 -0.000030545 ------------------------------------------------------------------- Cartesian Forces: Max 0.000467096 RMS 0.000173989 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 = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 11.62695 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.962710 -1.072661 -0.409057 2 1 0 2.524195 -1.864661 0.048812 3 1 0 1.765276 -1.174840 -1.460602 4 6 0 1.534980 -0.036830 0.280265 5 6 0 0.724598 1.103336 -0.282111 6 1 0 1.745918 0.026165 1.334915 7 1 0 1.198614 2.045514 -0.021982 8 1 0 0.689991 1.041361 -1.364451 9 6 0 -1.962701 -1.072678 0.409057 10 1 0 -2.524179 -1.864683 -0.048812 11 1 0 -1.765266 -1.174855 1.460602 12 6 0 -1.534980 -0.036844 -0.280265 13 6 0 -0.724607 1.103330 0.282111 14 1 0 -1.745918 0.026150 -1.334915 15 1 0 -1.198632 2.045504 0.021982 16 1 0 -0.690000 1.041356 1.364451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073393 0.000000 3 H 1.074787 1.824867 0.000000 4 C 1.315699 2.091191 2.092539 0.000000 5 C 2.506791 3.486698 2.768020 1.507636 0.000000 6 H 2.072645 2.415574 3.042647 1.077381 2.195032 7 H 3.233680 4.129363 3.572311 2.130881 1.086305 8 H 2.646069 3.715721 2.465164 2.140466 1.084664 9 C 4.009758 4.570475 4.171795 3.650115 3.526233 10 H 4.570475 5.049317 4.568200 4.463867 4.406598 11 H 4.171795 4.568200 4.582374 3.685094 3.798239 12 C 3.650115 4.463867 3.685094 3.120713 2.530949 13 C 3.526233 4.406598 3.798239 2.530949 1.555166 14 H 3.977251 4.870701 3.713039 3.657467 2.893471 15 H 4.461258 5.399032 4.620976 3.446079 2.163091 16 H 3.827697 4.528452 4.349807 2.699718 2.171657 6 7 8 9 10 6 H 0.000000 7 H 2.493688 0.000000 8 H 3.071186 1.751925 0.000000 9 C 3.977251 4.461258 3.827697 0.000000 10 H 4.870701 5.399032 4.528452 1.073393 0.000000 11 H 3.713039 4.620976 4.349807 1.074787 1.824867 12 C 3.657467 3.446079 2.699718 1.315699 2.091191 13 C 2.893471 2.163091 2.171657 2.506791 3.486698 14 H 4.395556 3.804194 2.639162 2.072645 2.415574 15 H 3.804194 2.397649 2.548998 3.233680 4.129363 16 H 2.639162 2.548998 3.057985 2.646069 3.715721 11 12 13 14 15 11 H 0.000000 12 C 2.092539 0.000000 13 C 2.768020 1.507636 0.000000 14 H 3.042647 1.077381 2.195032 0.000000 15 H 3.572311 2.130881 1.086305 2.493688 0.000000 16 H 2.465164 2.140466 1.084664 3.071186 1.751925 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.3060850 2.4044232 1.8753004 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 220.0092136237 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) = -231.691255969 A.U. after 10 cycles Convg = 0.2371D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.84D+01 2.26D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.64D-01 1.28D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.44D-03 1.91D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.79D-05 1.02D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.00D-07 7.04D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.49D-10 3.88D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.38D-12 2.26D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.06D-15 1.45D-08. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 55.64 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000225746 0.000457045 -0.000125881 2 1 0.000026568 0.000007772 -0.000031638 3 1 0.000106792 0.000121074 0.000293820 4 6 0.000109093 -0.000437456 -0.000077594 5 6 0.000025114 -0.000022952 0.000061667 6 1 -0.000076738 -0.000106027 -0.000286584 7 1 -0.000011231 -0.000025488 0.000011863 8 1 0.000014003 0.000006035 0.000034743 9 6 -0.000225750 0.000457043 0.000125881 10 1 -0.000026568 0.000007772 0.000031638 11 1 -0.000106793 0.000121073 -0.000293820 12 6 -0.000109089 -0.000437457 0.000077594 13 6 -0.000025114 -0.000022952 -0.000061667 14 1 0.000076739 -0.000106027 0.000286584 15 1 0.000011232 -0.000025488 -0.000011863 16 1 -0.000014003 0.000006034 -0.000034743 ------------------------------------------------------------------- Cartesian Forces: Max 0.000457045 RMS 0.000171479 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 = 0.31434 NET REACTION COORDINATE UP TO THIS POINT = 11.94129 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.983753 -1.063125 -0.418880 2 1 0 2.542493 -1.858755 0.036013 3 1 0 1.809961 -1.147008 -1.476248 4 6 0 1.531975 -0.044343 0.280455 5 6 0 0.725817 1.100679 -0.278181 6 1 0 1.720013 0.000633 1.340358 7 1 0 1.200194 2.040387 -0.009492 8 1 0 0.697135 1.045844 -1.361132 9 6 0 -1.983744 -1.063143 0.418881 10 1 0 -2.542477 -1.858777 -0.036013 11 1 0 -1.809951 -1.147023 1.476248 12 6 0 -1.531975 -0.044357 -0.280455 13 6 0 -0.725827 1.100672 0.278181 14 1 0 -1.720013 0.000618 -1.340358 15 1 0 -1.200211 2.040377 0.009492 16 1 0 -0.697144 1.045838 1.361132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073380 0.000000 3 H 1.074833 1.824862 0.000000 4 C 1.315709 2.091169 2.092642 0.000000 5 C 2.506840 3.486729 2.768181 1.507661 0.000000 6 H 2.072694 2.415598 3.042769 1.077393 2.195038 7 H 3.226973 4.123972 3.561274 2.130786 1.086406 8 H 2.644046 3.714035 2.461753 2.140157 1.084718 9 C 4.054982 4.611552 4.241550 3.662976 3.536911 10 H 4.611552 5.085481 4.639463 4.471407 4.415741 11 H 4.241550 4.639463 4.671296 3.716759 3.815797 12 C 3.662976 4.471407 3.716759 3.114868 2.531548 13 C 3.536911 4.415741 3.815797 2.531548 1.554609 14 H 3.962140 4.849807 3.714327 3.633797 2.884516 15 H 4.466862 5.404791 4.629037 3.447364 2.162261 16 H 3.847516 4.548390 4.375486 2.706534 2.171445 6 7 8 9 10 6 H 0.000000 7 H 2.500580 0.000000 8 H 3.071936 1.751889 0.000000 9 C 3.962140 4.466862 3.847516 0.000000 10 H 4.849807 5.404791 4.548390 1.073380 0.000000 11 H 3.714327 4.629037 4.375486 1.074833 1.824862 12 C 3.633797 3.447364 2.706534 1.315709 2.091169 13 C 2.884516 2.162261 2.171445 2.506840 3.486729 14 H 4.361194 3.802560 2.633539 2.072694 2.415598 15 H 3.802560 2.400480 2.543153 3.226973 4.123972 16 H 2.633539 2.543153 3.058552 2.644046 3.714035 11 12 13 14 15 11 H 0.000000 12 C 2.092642 0.000000 13 C 2.768181 1.507661 0.000000 14 H 3.042769 1.077393 2.195038 0.000000 15 H 3.561274 2.130786 1.086406 2.500580 0.000000 16 H 2.461753 2.140157 1.084718 3.071936 1.751889 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3467003 2.3771044 1.8648443 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 219.8414461091 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) = -231.691333475 A.U. after 10 cycles Convg = 0.2417D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.82D+01 2.24D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.51D-01 1.27D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.25D-03 1.89D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.64D-05 9.97D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.94D-07 7.46D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.29D-10 3.85D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.32D-12 2.24D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 7.76D-15 1.49D-08. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 55.70 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000188734 0.000445965 -0.000110440 2 1 0.000023369 0.000007889 -0.000032624 3 1 0.000095737 0.000114934 0.000308532 4 6 0.000115364 -0.000429531 -0.000082260 5 6 0.000024659 -0.000016823 0.000058441 6 1 -0.000069651 -0.000100314 -0.000300703 7 1 -0.000012741 -0.000027799 0.000010117 8 1 0.000013757 0.000005681 0.000037666 9 6 -0.000188738 0.000445963 0.000110440 10 1 -0.000023369 0.000007889 0.000032624 11 1 -0.000095738 0.000114933 -0.000308531 12 6 -0.000115360 -0.000429532 0.000082260 13 6 -0.000024660 -0.000016822 -0.000058441 14 1 0.000069651 -0.000100313 0.000300702 15 1 0.000012741 -0.000027799 -0.000010117 16 1 -0.000013757 0.000005681 -0.000037666 ------------------------------------------------------------------- Cartesian Forces: Max 0.000445965 RMS 0.000168676 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 = 0.31434 NET REACTION COORDINATE UP TO THIS POINT = 12.25563 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.004557 -1.053357 -0.428454 2 1 0 2.560434 -1.852830 0.023167 3 1 0 1.854472 -1.118275 -1.490815 4 6 0 1.528804 -0.052121 0.280293 5 6 0 0.727038 1.098036 -0.274199 6 1 0 1.693844 -0.025815 1.344649 7 1 0 1.201798 2.035074 0.003380 8 1 0 0.704356 1.050708 -1.357695 9 6 0 -2.004548 -1.053375 0.428454 10 1 0 -2.560418 -1.852852 -0.023167 11 1 0 -1.854463 -1.118290 1.490815 12 6 0 -1.528803 -0.052134 -0.280293 13 6 0 -0.727047 1.098030 0.274199 14 1 0 -1.693843 -0.025829 -1.344649 15 1 0 -1.201815 2.035064 -0.003380 16 1 0 -0.704365 1.050702 1.357695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073368 0.000000 3 H 1.074873 1.824855 0.000000 4 C 1.315727 2.091155 2.092742 0.000000 5 C 2.506859 3.486744 2.768266 1.507697 0.000000 6 H 2.072747 2.415632 3.042882 1.077397 2.195091 7 H 3.220142 4.118505 3.549959 2.130727 1.086502 8 H 2.642178 3.712458 2.458653 2.139849 1.084767 9 C 4.099660 4.652144 4.310434 3.675464 3.547372 10 H 4.652144 5.121062 4.710080 4.478444 4.424718 11 H 4.310434 4.710080 4.758815 3.748143 3.832952 12 C 3.675464 4.478444 3.748143 3.108572 2.532143 13 C 3.547372 4.424718 3.832952 2.532143 1.554060 14 H 3.946314 4.827808 3.715555 3.609236 2.875692 15 H 4.472120 5.410263 4.636475 3.448636 2.161443 16 H 3.867254 4.568411 4.400695 2.713679 2.171229 6 7 8 9 10 6 H 0.000000 7 H 2.507663 0.000000 8 H 3.072565 1.751843 0.000000 9 C 3.946314 4.472120 3.867254 0.000000 10 H 4.827808 5.410263 4.568411 1.073368 0.000000 11 H 3.715555 4.636475 4.400695 1.074873 1.824855 12 C 3.609236 3.448636 2.713679 1.315727 2.091155 13 C 2.875692 2.161443 2.171229 2.506859 3.486744 14 H 4.325361 3.801216 2.628776 2.072747 2.415632 15 H 3.801216 2.403623 2.537048 3.220142 4.118505 16 H 2.628776 2.537048 3.059059 2.642178 3.712458 11 12 13 14 15 11 H 0.000000 12 C 2.092742 0.000000 13 C 2.768266 1.507697 0.000000 14 H 3.042882 1.077397 2.195091 0.000000 15 H 3.549959 2.130727 1.086502 2.507663 0.000000 16 H 2.458653 2.139849 1.084767 3.072565 1.751843 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): 5.3893811 2.3506588 1.8545068 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 219.6818564186 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) = -231.691405246 A.U. after 10 cycles Convg = 0.2494D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.79D+01 2.21D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.38D-01 1.26D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.05D-03 1.87D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.49D-05 9.72D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.88D-07 7.63D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.07D-10 4.01D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.25D-12 2.20D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 7.43D-15 1.52D-08. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 55.75 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000152652 0.000433284 -0.000093063 2 1 0.000020584 0.000008077 -0.000032871 3 1 0.000083548 0.000107303 0.000320206 4 6 0.000123050 -0.000419119 -0.000087141 5 6 0.000023561 -0.000012023 0.000053783 6 1 -0.000061123 -0.000093149 -0.000311750 7 1 -0.000013842 -0.000029394 0.000008094 8 1 0.000013113 0.000005023 0.000039545 9 6 -0.000152656 0.000433282 0.000093063 10 1 -0.000020584 0.000008077 0.000032871 11 1 -0.000083549 0.000107302 -0.000320207 12 6 -0.000123047 -0.000419120 0.000087141 13 6 -0.000023561 -0.000012023 -0.000053783 14 1 0.000061124 -0.000093149 0.000311750 15 1 0.000013842 -0.000029394 -0.000008094 16 1 -0.000013113 0.000005023 -0.000039545 ------------------------------------------------------------------- Cartesian Forces: Max 0.000433284 RMS 0.000165424 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 = 0.31434 NET REACTION COORDINATE UP TO THIS POINT = 12.56998 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.025202 -1.043357 -0.437730 2 1 0 2.578183 -1.846809 0.010343 3 1 0 1.898809 -1.088759 -1.504213 4 6 0 1.525546 -0.060115 0.279756 5 6 0 0.728239 1.095363 -0.270222 6 1 0 1.667575 -0.053010 1.347722 7 1 0 1.203392 2.029564 0.016455 8 1 0 0.711554 1.055813 -1.354183 9 6 0 -2.025193 -1.043374 0.437730 10 1 0 -2.578167 -1.846831 -0.010343 11 1 0 -1.898799 -1.088775 1.504213 12 6 0 -1.525545 -0.060128 -0.279756 13 6 0 -0.728248 1.095357 0.270222 14 1 0 -1.667574 -0.053024 -1.347722 15 1 0 -1.203409 2.029554 -0.016455 16 1 0 -0.711563 1.055807 1.354183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073356 0.000000 3 H 1.074906 1.824848 0.000000 4 C 1.315753 2.091149 2.092840 0.000000 5 C 2.506849 3.486744 2.768276 1.507748 0.000000 6 H 2.072805 2.415679 3.042988 1.077392 2.195189 7 H 3.213176 4.112950 3.538357 2.130697 1.086593 8 H 2.640468 3.710990 2.455864 2.139541 1.084811 9 C 4.143928 4.692467 4.378469 3.687751 3.557637 10 H 4.692467 5.156392 4.780129 4.485195 4.433550 11 H 4.378469 4.780129 4.844838 3.779362 3.849728 12 C 3.687751 4.485195 3.779362 3.101969 2.532744 13 C 3.557637 4.433550 3.849728 2.532744 1.553523 14 H 3.930069 4.805045 3.717031 3.583957 2.867005 15 H 4.477073 5.415472 4.643388 3.449877 2.160642 16 H 3.886814 4.588411 4.425340 2.721090 2.171010 6 7 8 9 10 6 H 0.000000 7 H 2.514926 0.000000 8 H 3.073070 1.751783 0.000000 9 C 3.930069 4.477073 3.886814 0.000000 10 H 4.805045 5.415472 4.588411 1.073356 0.000000 11 H 3.717031 4.643388 4.425340 1.074906 1.824848 12 C 3.583957 3.449877 2.721090 1.315753 2.091149 13 C 2.867005 2.160642 2.171010 2.506849 3.486744 14 H 4.288197 3.800079 2.624845 2.072805 2.415679 15 H 3.800079 2.407026 2.530765 3.213176 4.112950 16 H 2.624845 2.530765 3.059495 2.640468 3.710990 11 12 13 14 15 11 H 0.000000 12 C 2.092840 0.000000 13 C 2.768276 1.507748 0.000000 14 H 3.042988 1.077392 2.195189 0.000000 15 H 3.538357 2.130697 1.086593 2.514926 0.000000 16 H 2.455864 2.139541 1.084811 3.073070 1.751783 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4344021 2.3249105 1.8442047 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 219.5287703314 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) = -231.691470693 A.U. after 10 cycles Convg = 0.2504D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.76D+01 2.18D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.25D-01 1.24D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.86D-03 1.86D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.34D-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= 6.83D-10 4.05D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.17D-12 2.15D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 7.09D-15 1.54D-08. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 55.80 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000114987 0.000418262 -0.000073583 2 1 0.000017952 0.000008208 -0.000032402 3 1 0.000070189 0.000098301 0.000329380 4 6 0.000132161 -0.000406027 -0.000091815 5 6 0.000021889 -0.000007881 0.000047742 6 1 -0.000051339 -0.000084669 -0.000320164 7 1 -0.000014599 -0.000030305 0.000005797 8 1 0.000012119 0.000004113 0.000040529 9 6 -0.000114991 0.000418261 0.000073583 10 1 -0.000017952 0.000008208 0.000032402 11 1 -0.000070190 0.000098300 -0.000329380 12 6 -0.000132158 -0.000406028 0.000091815 13 6 -0.000021889 -0.000007881 -0.000047742 14 1 0.000051340 -0.000084668 0.000320164 15 1 0.000014600 -0.000030305 -0.000005797 16 1 -0.000012119 0.000004113 -0.000040529 ------------------------------------------------------------------- Cartesian Forces: Max 0.000418262 RMS 0.000161627 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 = 0.31434 NET REACTION COORDINATE UP TO THIS POINT = 12.88432 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.045762 -1.033123 -0.446670 2 1 0 2.595890 -1.840621 -0.002402 3 1 0 1.942962 -1.058566 -1.516375 4 6 0 1.522276 -0.068283 0.278824 5 6 0 0.729404 1.092617 -0.266300 6 1 0 1.641363 -0.080801 1.349530 7 1 0 1.204946 2.023848 0.029571 8 1 0 0.718640 1.061030 -1.350638 9 6 0 -2.045753 -1.033140 0.446670 10 1 0 -2.595874 -1.840643 0.002402 11 1 0 -1.942952 -1.058583 1.516375 12 6 0 -1.522276 -0.068296 -0.278824 13 6 0 -0.729413 1.092611 0.266300 14 1 0 -1.641362 -0.080815 -1.349529 15 1 0 -1.204963 2.023838 -0.029571 16 1 0 -0.718649 1.061024 1.350638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073344 0.000000 3 H 1.074935 1.824839 0.000000 4 C 1.315787 2.091152 2.092935 0.000000 5 C 2.506811 3.486732 2.768213 1.507812 0.000000 6 H 2.072869 2.415741 3.043090 1.077380 2.195333 7 H 3.206064 4.107294 3.526456 2.130689 1.086679 8 H 2.638918 3.709634 2.453390 2.139235 1.084851 9 C 4.187905 4.732710 4.445676 3.699994 3.567726 10 H 4.732710 5.191767 4.849676 4.491863 4.442262 11 H 4.445676 4.849676 4.929290 3.810517 3.866146 12 C 3.699994 4.491863 3.810517 3.095201 2.533365 13 C 3.567726 4.442262 3.866146 2.533365 1.553001 14 H 3.913685 4.781838 3.719034 3.558132 2.858472 15 H 4.481762 5.420449 4.649864 3.451074 2.159858 16 H 3.906115 4.608300 4.449337 2.728711 2.170794 6 7 8 9 10 6 H 0.000000 7 H 2.522360 0.000000 8 H 3.073451 1.751710 0.000000 9 C 3.913685 4.481762 3.906115 0.000000 10 H 4.781838 5.420449 4.608300 1.073344 0.000000 11 H 3.719034 4.649864 4.449337 1.074935 1.824839 12 C 3.558132 3.451074 2.728711 1.315787 2.091152 13 C 2.858472 2.159858 2.170794 2.506811 3.486732 14 H 4.249847 3.799078 2.621721 2.072869 2.415741 15 H 3.799078 2.410635 2.524375 3.206064 4.107294 16 H 2.621721 2.524375 3.059852 2.638918 3.709634 11 12 13 14 15 11 H 0.000000 12 C 2.092935 0.000000 13 C 2.768213 1.507812 0.000000 14 H 3.043090 1.077380 2.195333 0.000000 15 H 3.526456 2.130689 1.086679 2.522360 0.000000 16 H 2.453390 2.139235 1.084851 3.073451 1.751710 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4820254 2.2997064 1.8338655 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 219.3806574924 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) = -231.691528902 A.U. after 10 cycles Convg = 0.2469D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.73D+01 2.15D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.12D-01 1.22D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.67D-03 1.84D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.19D-05 9.26D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.75D-07 7.51D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.58D-10 4.02D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.08D-12 2.16D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.76D-15 1.54D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 55.85 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000073848 0.000400141 -0.000051798 2 1 0.000015280 0.000008177 -0.000031171 3 1 0.000055600 0.000087959 0.000336128 4 6 0.000142716 -0.000389899 -0.000095923 5 6 0.000019672 -0.000003930 0.000040288 6 1 -0.000040396 -0.000074932 -0.000325944 7 1 -0.000015031 -0.000030503 0.000003232 8 1 0.000010792 0.000002987 0.000040652 9 6 -0.000073851 0.000400140 0.000051798 10 1 -0.000015280 0.000008177 0.000031171 11 1 -0.000055601 0.000087958 -0.000336128 12 6 -0.000142712 -0.000389900 0.000095923 13 6 -0.000019672 -0.000003929 -0.000040288 14 1 0.000040396 -0.000074931 0.000325944 15 1 0.000015031 -0.000030503 -0.000003232 16 1 -0.000010792 0.000002987 -0.000040652 ------------------------------------------------------------------- Cartesian Forces: Max 0.000400141 RMS 0.000157239 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 = 0.31434 NET REACTION COORDINATE UP TO THIS POINT = 13.19867 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.066311 -1.022654 -0.455238 2 1 0 2.613714 -1.834190 -0.015004 3 1 0 1.986916 -1.027810 -1.527247 4 6 0 1.519077 -0.076580 0.277482 5 6 0 0.730515 1.089755 -0.262489 6 1 0 1.615383 -0.109027 1.350039 7 1 0 1.206434 2.017921 0.042558 8 1 0 0.725520 1.066225 -1.347109 9 6 0 -2.066302 -1.022672 0.455238 10 1 0 -2.613698 -1.834212 0.015004 11 1 0 -1.986907 -1.027827 1.527247 12 6 0 -1.519076 -0.076593 -0.277482 13 6 0 -0.730524 1.089749 0.262489 14 1 0 -1.615383 -0.109041 -1.350039 15 1 0 -1.206451 2.017911 -0.042558 16 1 0 -0.725529 1.066219 1.347109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073334 0.000000 3 H 1.074958 1.824830 0.000000 4 C 1.315827 2.091165 2.093027 0.000000 5 C 2.506746 3.486709 2.768076 1.507891 0.000000 6 H 2.072938 2.415821 3.043185 1.077360 2.195522 7 H 3.198795 4.101525 3.514245 2.130697 1.086758 8 H 2.637532 3.708394 2.451235 2.138933 1.084887 9 C 4.231720 4.773074 4.512078 3.712362 3.577662 10 H 4.773074 5.227497 4.918787 4.498666 4.450882 11 H 4.512078 4.918787 5.012106 3.841706 3.882228 12 C 3.712362 4.498666 3.841706 3.088424 2.534019 13 C 3.577662 4.450882 3.882228 2.534019 1.552494 14 H 3.897464 4.758541 3.721840 3.531956 2.850108 15 H 4.486236 5.425228 4.655997 3.452220 2.159092 16 H 3.925075 4.627987 4.472610 2.736484 2.170581 6 7 8 9 10 6 H 0.000000 7 H 2.529952 0.000000 8 H 3.073708 1.751621 0.000000 9 C 3.897464 4.486236 3.925075 0.000000 10 H 4.758540 5.425228 4.627987 1.073334 0.000000 11 H 3.721840 4.655997 4.472610 1.074958 1.824830 12 C 3.531956 3.452220 2.736484 1.315827 2.091165 13 C 2.850108 2.159092 2.170581 2.506746 3.486709 14 H 4.210495 3.798150 2.619367 2.072938 2.415821 15 H 3.798150 2.414386 2.517950 3.198795 4.101525 16 H 2.619367 2.517950 3.060123 2.637532 3.708394 11 12 13 14 15 11 H 0.000000 12 C 2.093027 0.000000 13 C 2.768076 1.507891 0.000000 14 H 3.043185 1.077360 2.195522 0.000000 15 H 3.514245 2.130697 1.086758 2.529952 0.000000 16 H 2.451235 2.138933 1.084887 3.073708 1.751621 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5325325 2.2748913 1.8234157 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 219.2359028746 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= 401127 trying DSYEV. SCF Done: E(RHF) = -231.691578698 A.U. after 10 cycles Convg = 0.2506D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.71D+01 2.12D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.99D-01 1.20D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.48D-03 1.82D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.04D-05 9.05D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.69D-07 7.38D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.32D-10 3.96D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.99D-12 2.16D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.43D-15 1.54D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 55.90 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000027743 0.000378212 -0.000027545 2 1 0.000012418 0.000007868 -0.000029078 3 1 0.000039743 0.000076302 0.000340092 4 6 0.000154617 -0.000370385 -0.000099158 5 6 0.000016935 0.000000191 0.000031433 6 1 -0.000028381 -0.000064006 -0.000328667 7 1 -0.000015103 -0.000029878 0.000000444 8 1 0.000009145 0.000001695 0.000039840 9 6 -0.000027746 0.000378212 0.000027545 10 1 -0.000012418 0.000007868 0.000029078 11 1 -0.000039744 0.000076302 -0.000340092 12 6 -0.000154613 -0.000370386 0.000099158 13 6 -0.000016935 0.000000191 -0.000031433 14 1 0.000028382 -0.000064006 0.000328667 15 1 0.000015103 -0.000029878 -0.000000444 16 1 -0.000009145 0.000001695 -0.000039840 ------------------------------------------------------------------- Cartesian Forces: Max 0.000378212 RMS 0.000152290 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 = 0.31434 NET REACTION COORDINATE UP TO THIS POINT = 13.51301 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001434 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. 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 0.953417 -1.209484 -0.253666 2 1 0 1.300103 -2.124613 0.195866 3 1 0 0.832591 -1.279995 -1.320411 4 6 0 1.412319 0.006900 0.277453 5 6 0 0.999061 1.202564 -0.259949 6 1 0 1.804186 0.002752 1.279392 7 1 0 1.299833 2.126802 0.200675 8 1 0 0.811678 1.275488 -1.314631 9 6 0 -0.953406 -1.209491 0.253667 10 1 0 -1.300086 -2.124624 -0.195862 11 1 0 -0.832572 -1.279998 1.320409 12 6 0 -1.412320 0.006888 -0.277454 13 6 0 -0.999071 1.202554 0.259949 14 1 0 -1.804185 0.002737 -1.279394 15 1 0 -1.299853 2.126790 -0.200673 16 1 0 -0.811686 1.275478 1.314630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076908 0.000000 3 H 1.075878 1.797510 0.000000 4 C 1.404375 2.136023 2.131983 0.000000 5 C 2.412488 3.371720 2.704698 1.374480 0.000000 6 H 2.131570 2.440043 3.057517 1.075853 2.111242 7 H 3.384853 4.251417 3.760091 2.124272 1.075571 8 H 2.705701 3.752445 2.555575 2.122455 1.073678 9 C 1.973159 2.432918 2.381696 2.660230 3.145463 10 H 2.432920 2.629531 2.554666 3.482034 4.044795 11 H 2.381689 2.554657 3.121970 2.789874 3.466341 12 C 2.660233 3.482035 2.789885 2.878629 2.691599 13 C 3.145463 4.044793 3.466349 2.691597 2.064661 14 H 3.182132 4.042105 2.932520 3.573470 3.215127 15 H 4.026258 4.999144 4.172208 3.475401 2.478450 16 H 3.427853 4.155948 4.022130 2.762467 2.400712 6 7 8 9 10 6 H 0.000000 7 H 2.435075 0.000000 8 H 3.055141 1.805321 0.000000 9 C 3.182131 4.026257 3.427856 0.000000 10 H 4.042105 4.999144 4.155954 1.076908 0.000000 11 H 2.932511 4.172198 4.022126 1.075877 1.797510 12 C 3.573471 3.475401 2.762472 1.404375 2.136024 13 C 3.215127 2.478448 2.400715 2.412486 3.371719 14 H 4.423542 4.041928 2.909274 2.131572 2.440046 15 H 4.041929 2.630484 2.534597 3.384852 4.251417 16 H 2.909271 2.534593 3.090036 2.705698 3.752442 11 12 13 14 15 11 H 0.000000 12 C 2.131983 0.000000 13 C 2.704693 1.374480 0.000000 14 H 3.057518 1.075853 2.111243 0.000000 15 H 3.760086 2.124271 1.075572 2.435075 0.000000 16 H 2.555568 2.122455 1.073678 3.055141 1.805321 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): 4.5916000 4.0362311 2.4728090 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 231.8039704804 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) = -231.620550161 A.U. after 13 cycles Convg = 0.8051D-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 3.31D+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= 7.82D-01 2.24D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.80D-03 2.10D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.12D-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 6.10D-06. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.91D-12 3.57D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.69D-14 2.33D-08. Inverted reduced A of dimension 318 with in-core refinement. Isotropic polarizability for W= 0.000000 61.34 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 -0.012595603 -0.002407428 0.001486942 2 1 0.000023168 0.000177146 -0.000160175 3 1 0.000404714 -0.000077648 0.000247835 4 6 0.000060939 0.003586794 0.000397158 5 6 0.012650620 -0.001186797 -0.002240458 6 1 0.000058894 0.000134562 -0.000015092 7 1 0.000089191 -0.000074229 0.000012518 8 1 -0.000483448 -0.000152369 0.000486272 9 6 0.012595563 -0.002407119 -0.001488137 10 1 -0.000022992 0.000177118 0.000160210 11 1 -0.000405258 -0.000077769 -0.000247107 12 6 -0.000059998 0.003586321 -0.000396731 13 6 -0.012651043 -0.001186480 0.002239443 14 1 -0.000059148 0.000134507 0.000015369 15 1 -0.000088910 -0.000074305 -0.000012358 16 1 0.000483311 -0.000152305 -0.000485688 ------------------------------------------------------------------- Cartesian Forces: Max 0.012651043 RMS 0.003802233 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 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: 2 CHANGE IN THE REACTION COORDINATE = 0.31439 NET REACTION COORDINATE UP TO THIS POINT = 0.31439 # OF POINTS ALONG THE PATH = 44 # 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 0.930683 -1.213434 -0.250351 2 1 0 1.300903 -2.123290 0.193247 3 1 0 0.840659 -1.282120 -1.321435 4 6 0 1.412297 0.013433 0.277908 5 6 0 1.022040 1.199960 -0.263374 6 1 0 1.805896 0.005436 1.279111 7 1 0 1.302626 2.127742 0.201690 8 1 0 0.800491 1.272905 -1.310542 9 6 0 -0.930672 -1.213441 0.250351 10 1 0 -1.300884 -2.123301 -0.193245 11 1 0 -0.840645 -1.282124 1.321435 12 6 0 -1.412298 0.013421 -0.277908 13 6 0 -1.022050 1.199951 0.263374 14 1 0 -1.805897 0.005421 -1.279111 15 1 0 -1.302645 2.127731 -0.201688 16 1 0 -0.800501 1.272896 1.310543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077813 0.000000 3 H 1.077053 1.792667 0.000000 4 C 1.419934 2.141299 2.136147 0.000000 5 C 2.415158 3.366045 2.704277 1.361299 0.000000 6 H 2.142637 2.442456 3.058157 1.075821 2.102517 7 H 3.392069 4.251040 3.763041 2.118522 1.075077 8 H 2.706073 3.747790 2.555363 2.117487 1.072831 9 C 1.927524 2.410604 2.369144 2.644898 3.146666 10 H 2.410605 2.630337 2.562539 3.485538 4.055239 11 H 2.369143 2.562537 3.132339 2.800566 3.484532 12 C 2.644899 3.485538 2.800569 2.878762 2.708152 13 C 3.146666 4.055238 3.484534 2.708151 2.110868 14 H 3.167464 4.043693 2.943435 3.575073 3.233554 15 H 4.019142 5.000561 4.180271 3.474360 2.503741 16 H 3.408111 4.147086 4.018559 2.747555 2.409188 6 7 8 9 10 6 H 0.000000 7 H 2.432755 0.000000 8 H 3.053460 1.808240 0.000000 9 C 3.167462 4.019141 3.408112 0.000000 10 H 4.043691 5.000561 4.147089 1.077813 0.000000 11 H 2.943431 4.180267 4.018558 1.077053 1.792667 12 C 3.575072 3.474360 2.747556 1.419934 2.141299 13 C 3.233553 2.503741 2.409189 2.415157 3.366045 14 H 4.426008 4.044741 2.898407 2.142638 2.442458 15 H 4.044740 2.636314 2.526552 3.392069 4.251041 16 H 2.898404 2.526551 3.071361 2.706071 3.747788 11 12 13 14 15 11 H 0.000000 12 C 2.136147 0.000000 13 C 2.704274 1.361299 0.000000 14 H 3.058157 1.075821 2.102517 0.000000 15 H 3.763038 2.118523 1.075077 2.432756 0.000000 16 H 2.555359 2.117486 1.072831 3.053460 1.808240 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): 4.5887740 4.0330918 2.4705824 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 231.7738843652 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) = -231.623973696 A.U. after 10 cycles Convg = 0.7398D-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 3.14D+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= 7.72D-01 2.17D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.21D-03 1.80D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.73D-05 1.46D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.76D-07 9.75D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.85D-09 8.18D-06. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.32D-12 4.27D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.12D-14 2.37D-08. Inverted reduced A of dimension 316 with in-core refinement. Isotropic polarizability for W= 0.000000 60.62 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 -0.022807870 -0.003843820 0.003338951 2 1 -0.000080097 0.000254182 -0.000248325 3 1 0.000532897 -0.000137603 0.000222666 4 6 0.000018759 0.005635755 0.000689372 5 6 0.022785361 -0.001853003 -0.003967622 6 1 0.000165026 0.000213811 -0.000035974 7 1 0.000360199 -0.000016937 -0.000004007 8 1 -0.000825512 -0.000252336 0.000674582 9 6 0.022807837 -0.003843747 -0.003338805 10 1 0.000080105 0.000254170 0.000248253 11 1 -0.000532982 -0.000137657 -0.000222760 12 6 -0.000018585 0.005635715 -0.000689303 13 6 -0.022785411 -0.001853080 0.003967545 14 1 -0.000165030 0.000213803 0.000035991 15 1 -0.000360188 -0.000016955 0.000003987 16 1 0.000825490 -0.000252297 -0.000674550 ------------------------------------------------------------------- Cartesian Forces: Max 0.022807870 RMS 0.006827020 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 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: 2 CHANGE IN THE REACTION COORDINATE = 0.31428 NET REACTION COORDINATE UP TO THIS POINT = 0.62867 # OF POINTS ALONG THE PATH = 45 # 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 0.907676 -1.217124 -0.246704 2 1 0 1.299834 -2.121752 0.190926 3 1 0 0.845962 -1.283815 -1.321145 4 6 0 1.412242 0.019016 0.278589 5 6 0 1.045062 1.198046 -0.267086 6 1 0 1.808394 0.007599 1.278699 7 1 0 1.308547 2.128584 0.201583 8 1 0 0.790264 1.270330 -1.305965 9 6 0 -0.907665 -1.217131 0.246704 10 1 0 -1.299816 -2.121763 -0.190924 11 1 0 -0.845950 -1.283820 1.321145 12 6 0 -1.412242 0.019003 -0.278589 13 6 0 -1.045073 1.198036 0.267086 14 1 0 -1.808395 0.007583 -1.278699 15 1 0 -1.308565 2.128572 -0.201581 16 1 0 -0.790275 1.270322 1.305965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078730 0.000000 3 H 1.078276 1.787315 0.000000 4 C 1.434768 2.145508 2.139436 0.000000 5 C 2.419160 3.360913 2.703759 1.350072 0.000000 6 H 2.153623 2.444589 3.058302 1.075773 2.095063 7 H 3.399326 4.250357 3.765255 2.113518 1.074697 8 H 2.706150 3.742534 2.554798 2.112689 1.072109 9 C 1.881200 2.386315 2.353254 2.628886 3.148048 10 H 2.386315 2.627544 2.565915 3.486923 4.065143 11 H 2.353253 2.565913 3.137556 2.807798 3.501151 12 C 2.628887 3.486923 2.807801 2.878916 2.725549 13 C 3.148048 4.065142 3.501154 2.725549 2.157314 14 H 3.153088 4.044126 2.952139 3.577398 3.253119 15 H 4.013408 5.002306 4.188055 3.476145 2.531745 16 H 3.388392 4.137394 4.012803 2.733559 2.418300 6 7 8 9 10 6 H 0.000000 7 H 2.430762 0.000000 8 H 3.051486 1.810501 0.000000 9 C 3.153086 4.013407 3.388393 0.000000 10 H 4.044124 5.002306 4.137396 1.078730 0.000000 11 H 2.952135 4.188051 4.012803 1.078276 1.787315 12 C 3.577398 3.476145 2.733561 1.434768 2.145508 13 C 3.253118 2.531745 2.418300 2.419159 3.360913 14 H 4.429610 4.050334 2.889343 2.153624 2.444591 15 H 4.050332 2.647984 2.522168 3.399326 4.250358 16 H 2.889341 2.522167 3.052914 2.706148 3.742532 11 12 13 14 15 11 H 0.000000 12 C 2.139436 0.000000 13 C 2.703757 1.350072 0.000000 14 H 3.058302 1.075773 2.095063 0.000000 15 H 3.765253 2.113519 1.074697 2.430763 0.000000 16 H 2.554794 2.112689 1.072109 3.051486 1.810501 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): 4.5853219 4.0287371 2.4675575 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 231.7474441710 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) = -231.628967633 A.U. after 11 cycles Convg = 0.3459D-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 2.91D+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= 7.59D-01 2.08D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.70D-03 2.00D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.02D-05 1.69D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.09D-07 1.07D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.10D-09 9.11D-06. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.48D-12 4.88D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.57D-14 2.57D-08. Inverted reduced A of dimension 317 with in-core refinement. Isotropic polarizability for W= 0.000000 59.63 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 -0.029275486 -0.004509083 0.004756956 2 1 -0.000280735 0.000272479 -0.000260793 3 1 0.000357603 -0.000152899 0.000300104 4 6 -0.000084382 0.006009597 0.001162930 5 6 0.029330640 -0.001566574 -0.005357945 6 1 0.000315942 0.000203072 -0.000059864 7 1 0.000886361 0.000032905 -0.000124178 8 1 -0.000916805 -0.000289444 0.000777124 9 6 0.029275449 -0.004508962 -0.004756930 10 1 0.000280738 0.000272484 0.000260749 11 1 -0.000357649 -0.000152946 -0.000300106 12 6 0.000084486 0.006009573 -0.001162863 13 6 -0.029330668 -0.001566751 0.005357916 14 1 -0.000315927 0.000203065 0.000059869 15 1 -0.000886363 0.000032893 0.000124154 16 1 0.000916794 -0.000289408 -0.000777123 ------------------------------------------------------------------- Cartesian Forces: Max 0.029330668 RMS 0.008736594 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 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: 2 CHANGE IN THE REACTION COORDINATE = 0.31428 NET REACTION COORDINATE UP TO THIS POINT = 0.94294 # OF POINTS ALONG THE PATH = 46 # 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 0.884672 -1.220459 -0.242735 2 1 0 1.296635 -2.120197 0.189039 3 1 0 0.848015 -1.285156 -1.319606 4 6 0 1.412100 0.023489 0.279527 5 6 0 1.068259 1.196895 -0.271150 6 1 0 1.811862 0.008991 1.278108 7 1 0 1.318990 2.129400 0.199986 8 1 0 0.781826 1.268048 -1.301237 9 6 0 -0.884661 -1.220466 0.242735 10 1 0 -1.296616 -2.120209 -0.189037 11 1 0 -0.848003 -1.285162 1.319606 12 6 0 -1.412101 0.023477 -0.279527 13 6 0 -1.068270 1.196886 0.271150 14 1 0 -1.811864 0.008975 -1.278108 15 1 0 -1.319008 2.129388 -0.199984 16 1 0 -0.781837 1.268040 1.301237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079662 0.000000 3 H 1.079436 1.781730 0.000000 4 C 1.448566 2.148700 2.141955 0.000000 5 C 2.424482 3.356640 2.703395 1.341027 0.000000 6 H 2.164299 2.446420 3.058093 1.075725 2.089082 7 H 3.406785 4.249670 3.766984 2.109468 1.074430 8 H 2.706228 3.737132 2.554128 2.108314 1.071535 9 C 1.834726 2.360180 2.333937 2.612258 3.149859 10 H 2.360180 2.620666 2.564165 3.485991 4.074623 11 H 2.333936 2.564164 3.137184 2.811120 3.516130 12 C 2.612259 3.485992 2.811122 2.879001 2.743932 13 C 3.149859 4.074623 3.516132 2.743932 2.204279 14 H 3.139237 4.043347 2.958286 3.580555 3.274176 15 H 4.009927 5.005188 4.196267 3.481910 2.563914 16 H 3.369529 4.127612 4.005502 2.721426 2.429057 6 7 8 9 10 6 H 0.000000 7 H 2.429281 0.000000 8 H 3.049462 1.812220 0.000000 9 C 3.139236 4.009926 3.369530 0.000000 10 H 4.043346 5.005188 4.127614 1.079662 0.000000 11 H 2.958283 4.196265 4.005502 1.079436 1.781730 12 C 3.580555 3.481910 2.721427 1.448566 2.148700 13 C 3.274175 2.563914 2.429058 2.424481 3.356639 14 H 4.434594 4.059951 2.883232 2.164299 2.446421 15 H 4.059950 2.668147 2.523523 3.406785 4.249670 16 H 2.883230 2.523523 3.036102 2.706227 3.737131 11 12 13 14 15 11 H 0.000000 12 C 2.141954 0.000000 13 C 2.703393 1.341027 0.000000 14 H 3.058093 1.075725 2.089082 0.000000 15 H 3.766982 2.109468 1.074430 2.429282 0.000000 16 H 2.554125 2.108313 1.071535 3.049462 1.812220 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): 4.5810453 4.0222863 2.4634275 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 231.7113021755 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) = -231.634833500 A.U. after 11 cycles Convg = 0.3004D-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= 7.46D-01 1.98D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.16D-03 2.23D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.69D-05 1.79D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.10D-07 1.08D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.08D-09 8.78D-06. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.67D-12 4.82D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.85D-14 2.58D-08. Inverted reduced A of dimension 317 with in-core refinement. Isotropic polarizability for W= 0.000000 58.56 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 -0.031924179 -0.004355938 0.005674210 2 1 -0.000565376 0.000261921 -0.000218351 3 1 0.000004739 -0.000127548 0.000399217 4 6 -0.000258721 0.005136439 0.001589023 5 6 0.032512926 -0.000838733 -0.006291056 6 1 0.000463423 0.000112324 -0.000088004 7 1 0.001567712 0.000067696 -0.000308960 8 1 -0.000768805 -0.000256107 0.000796022 9 6 0.031924146 -0.004355778 -0.005674196 10 1 0.000565376 0.000261928 0.000218317 11 1 -0.000004769 -0.000127585 -0.000399219 12 6 0.000258799 0.005136419 -0.001588959 13 6 -0.032512950 -0.000838956 0.006291034 14 1 -0.000463403 0.000112316 0.000088005 15 1 -0.001567715 0.000067678 0.000308939 16 1 0.000768798 -0.000256076 -0.000796022 ------------------------------------------------------------------- Cartesian Forces: Max 0.032512950 RMS 0.009577238 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 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: 2 CHANGE IN THE REACTION COORDINATE = 0.31426 NET REACTION COORDINATE UP TO THIS POINT = 1.25720 # OF POINTS ALONG THE PATH = 47 # 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 0.862013 -1.223304 -0.238511 2 1 0 1.291078 -2.118757 0.187676 3 1 0 0.846761 -1.286085 -1.317042 4 6 0 1.411834 0.026837 0.280687 5 6 0 1.091697 1.196400 -0.275550 6 1 0 1.816309 0.009362 1.277285 7 1 0 1.334910 2.130143 0.196702 8 1 0 0.775775 1.266342 -1.296607 9 6 0 -0.862003 -1.223311 0.238511 10 1 0 -1.291060 -2.118768 -0.187675 11 1 0 -0.846749 -1.286091 1.317042 12 6 0 -1.411835 0.026824 -0.280687 13 6 0 -1.091707 1.196390 0.275550 14 1 0 -1.816310 0.009347 -1.277285 15 1 0 -1.334928 2.130131 -0.196701 16 1 0 -0.775785 1.266334 1.296607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080540 0.000000 3 H 1.080464 1.776214 0.000000 4 C 1.461068 2.151000 2.143783 0.000000 5 C 2.430863 3.353296 2.703226 1.334078 0.000000 6 H 2.174347 2.447857 3.057571 1.075692 2.084567 7 H 3.414476 4.249135 3.768332 2.106387 1.074267 8 H 2.706536 3.731959 2.553495 2.104471 1.071100 9 C 1.788793 2.332416 2.311614 2.595184 3.152174 10 H 2.332416 2.609276 2.557168 3.482616 4.083575 11 H 2.311613 2.557167 3.131513 2.810517 3.529402 12 C 2.595185 3.482617 2.810519 2.878931 2.763260 13 C 3.152174 4.083575 3.529404 2.763259 2.251881 14 H 3.126004 4.041138 2.961701 3.584480 3.296828 15 H 4.009218 5.009661 4.205409 3.492342 2.601265 16 H 3.352203 4.118311 3.997331 2.711849 2.442142 6 7 8 9 10 6 H 0.000000 7 H 2.428398 0.000000 8 H 3.047561 1.813493 0.000000 9 C 3.126002 4.009217 3.352204 0.000000 10 H 4.041137 5.009661 4.118313 1.080540 0.000000 11 H 2.961699 4.205407 3.997331 1.080464 1.776213 12 C 3.584480 3.492342 2.711850 1.461068 2.151001 13 C 3.296827 2.601265 2.442143 2.430862 3.353295 14 H 4.440918 4.074384 2.880853 2.174347 2.447858 15 H 4.074383 2.698666 2.531994 3.414476 4.249135 16 H 2.880852 2.531993 3.021936 2.706535 3.731958 11 12 13 14 15 11 H 0.000000 12 C 2.143783 0.000000 13 C 2.703224 1.334078 0.000000 14 H 3.057571 1.075692 2.084567 0.000000 15 H 3.768330 2.106388 1.074267 2.428398 0.000000 16 H 2.553493 2.104471 1.071100 3.047561 1.813493 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): 4.5763998 4.0129821 2.4581004 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 231.6626486045 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) = -231.640983265 A.U. after 11 cycles Convg = 0.2395D-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= 7.35D-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= 8.90D-05 1.78D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.97D-07 1.05D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.89D-09 7.96D-06. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.06D-12 4.42D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.89D-14 2.15D-08. Inverted reduced A of dimension 316 with in-core refinement. Isotropic polarizability for W= 0.000000 57.55 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 -0.031317979 -0.003602228 0.005997638 2 1 -0.000835461 0.000223739 -0.000150097 3 1 -0.000368496 -0.000077951 0.000465347 4 6 -0.000460956 0.003717275 0.001849874 5 6 0.033170016 -0.000142991 -0.006719021 6 1 0.000581312 -0.000025302 -0.000120223 7 1 0.002277539 0.000072090 -0.000509385 8 1 -0.000466002 -0.000164575 0.000741234 9 6 0.031317948 -0.003602058 -0.005997629 10 1 0.000835460 0.000223748 0.000150070 11 1 0.000368474 -0.000077979 -0.000465348 12 6 0.000461023 0.003717258 -0.001849817 13 6 -0.033170038 -0.000143232 0.006719003 14 1 -0.000581292 -0.000025309 0.000120223 15 1 -0.002277543 0.000072066 0.000509367 16 1 0.000465995 -0.000164550 -0.000741235 ------------------------------------------------------------------- Cartesian Forces: Max 0.033170038 RMS 0.009575050 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= -0.0032992024 Current lowest Hessian eigenvalue = 0.0004510056 Pt 48 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: 2 CHANGE IN THE REACTION COORDINATE = 0.31424 NET REACTION COORDINATE UP TO THIS POINT = 1.57143 # OF POINTS ALONG THE PATH = 48 # 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 0.840188 -1.225543 -0.234183 2 1 0 1.283358 -2.117515 0.186810 3 1 0 0.842571 -1.286529 -1.313783 4 6 0 1.411438 0.029143 0.282008 5 6 0 1.115528 1.196366 -0.280237 6 1 0 1.821718 0.008517 1.276159 7 1 0 1.357069 2.130648 0.191643 8 1 0 0.772574 1.265485 -1.292269 9 6 0 -0.840177 -1.225550 0.234183 10 1 0 -1.283340 -2.117526 -0.186809 11 1 0 -0.842559 -1.286535 1.313784 12 6 0 -1.411438 0.029130 -0.282009 13 6 0 -1.115538 1.196356 0.280237 14 1 0 -1.821719 0.008501 -1.276159 15 1 0 -1.357088 2.130636 -0.191642 16 1 0 -0.772585 1.265478 1.292269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081319 0.000000 3 H 1.081325 1.771048 0.000000 4 C 1.472079 2.152581 2.145030 0.000000 5 C 2.437945 3.350837 2.703237 1.328944 0.000000 6 H 2.183446 2.448780 3.056742 1.075681 2.081360 7 H 3.422354 4.248805 3.769365 2.104150 1.074195 8 H 2.707275 3.727367 2.553065 2.101199 1.070795 9 C 1.744417 2.303746 2.287260 2.578043 3.155168 10 H 2.303746 2.593748 2.545609 3.477040 4.092087 11 H 2.287259 2.545608 3.121502 2.806434 3.541159 12 C 2.578044 3.477040 2.806435 2.878671 2.783523 13 C 3.155168 4.092087 3.541160 2.783523 2.300389 14 H 3.113571 4.037540 2.962593 3.589097 3.321190 15 H 4.011704 5.016171 4.216007 3.507899 2.644719 16 H 3.337105 4.110180 3.989107 2.705385 2.458154 6 7 8 9 10 6 H 0.000000 7 H 2.428068 0.000000 8 H 3.045898 1.814424 0.000000 9 C 3.113570 4.011703 3.337106 0.000000 10 H 4.037539 5.016171 4.110182 1.081319 0.000000 11 H 2.962591 4.216005 3.989107 1.081325 1.771048 12 C 3.589096 3.507899 2.705385 1.472079 2.152582 13 C 3.321189 2.644719 2.458154 2.437944 3.350837 14 H 4.448478 4.094221 2.882816 2.183446 2.448781 15 H 4.094220 2.741087 2.548593 3.422354 4.248805 16 H 2.882814 2.548592 3.011204 2.707274 3.727366 11 12 13 14 15 11 H 0.000000 12 C 2.145030 0.000000 13 C 2.703236 1.328944 0.000000 14 H 3.056742 1.075681 2.081360 0.000000 15 H 3.769364 2.104150 1.074195 2.428068 0.000000 16 H 2.553063 2.101199 1.070795 3.045898 1.814424 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): 4.5720345 3.9996289 2.4513791 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 231.5964938300 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) = -231.646987323 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 1.81D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.86D-03 2.41D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.87D-05 1.86D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.84D-07 1.06D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.72D-09 7.32D-06. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.30D-12 4.04D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.64D-14 2.37D-08. Inverted reduced A of dimension 316 with in-core refinement. Isotropic polarizability for W= 0.000000 56.65 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.028185004 -0.002531790 0.005697104 2 1 -0.001000474 0.000173672 -0.000088278 3 1 -0.000639626 -0.000015791 0.000471084 4 6 -0.000596642 0.002291823 0.001906278 5 6 0.032174186 0.000261715 -0.006679933 6 1 0.000657411 -0.000173471 -0.000154388 7 1 0.002900604 0.000033095 -0.000682945 8 1 -0.000101561 -0.000039192 0.000639650 9 6 0.028184973 -0.002531631 -0.005697099 10 1 0.001000473 0.000173682 0.000088256 11 1 0.000639609 -0.000015811 -0.000471085 12 6 0.000596702 0.002291810 -0.001906227 13 6 -0.032174207 0.000261474 0.006679917 14 1 -0.000657392 -0.000173479 0.000154387 15 1 -0.002900606 0.000033066 0.000682930 16 1 0.000101554 -0.000039173 -0.000639650 ------------------------------------------------------------------- Cartesian Forces: Max 0.032174207 RMS 0.008976426 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 49 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: 2 CHANGE IN THE REACTION COORDINATE = 0.31421 NET REACTION COORDINATE UP TO THIS POINT = 1.88564 # OF POINTS ALONG THE PATH = 49 # 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 0.819846 -1.227081 -0.229988 2 1 0 1.274113 -2.116482 0.186279 3 1 0 0.836205 -1.286384 -1.310245 4 6 0 1.410972 0.030548 0.283419 5 6 0 1.140010 1.196566 -0.285153 6 1 0 1.828071 0.006327 1.274658 7 1 0 1.386063 2.130627 0.184824 8 1 0 0.772591 1.265721 -1.288358 9 6 0 -0.819835 -1.227088 0.229988 10 1 0 -1.274094 -2.116493 -0.186278 11 1 0 -0.836194 -1.286390 1.310245 12 6 0 -1.410973 0.030535 -0.283420 13 6 0 -1.140020 1.196556 0.285153 14 1 0 -1.828071 0.006312 -1.274658 15 1 0 -1.386081 2.130615 -0.184823 16 1 0 -0.772602 1.265713 1.288358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081975 0.000000 3 H 1.082008 1.766468 0.000000 4 C 1.481434 2.153579 2.145794 0.000000 5 C 2.445325 3.349107 2.703359 1.325253 0.000000 6 H 2.191294 2.449032 3.055589 1.075691 2.079208 7 H 3.430287 4.248584 3.770084 2.102540 1.074192 8 H 2.708587 3.723624 2.552991 2.098492 1.070607 9 C 1.702978 2.275423 2.262367 2.561446 3.159187 10 H 2.275423 2.575298 2.530958 3.469868 4.100492 11 H 2.262367 2.530957 3.108679 2.799723 3.551865 12 C 2.561446 3.469868 2.799724 2.878312 2.804843 13 C 3.159188 4.100492 3.551867 2.804843 2.350274 14 H 3.102267 4.032882 2.961537 3.594384 3.347437 15 H 4.017745 5.025154 4.228594 3.528887 2.695116 16 H 3.324949 4.104006 3.981733 2.702505 2.477661 6 7 8 9 10 6 H 0.000000 7 H 2.428118 0.000000 8 H 3.044530 1.815125 0.000000 9 C 3.102266 4.017745 3.324950 0.000000 10 H 4.032881 5.025154 4.104007 1.081975 0.000000 11 H 2.961535 4.228593 3.981733 1.082008 1.766468 12 C 3.594384 3.528887 2.702505 1.481434 2.153579 13 C 3.347436 2.695116 2.477661 2.445325 3.349107 14 H 4.457172 4.119886 2.889592 2.191295 2.449033 15 H 4.119885 2.796680 2.574043 3.430287 4.248584 16 H 2.889591 2.574042 3.004512 2.708586 3.723623 11 12 13 14 15 11 H 0.000000 12 C 2.145794 0.000000 13 C 2.703358 1.325253 0.000000 14 H 3.055589 1.075691 2.079208 0.000000 15 H 3.770083 2.102540 1.074192 2.428118 0.000000 16 H 2.552989 2.098492 1.070607 3.044530 1.815125 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): 4.5686642 3.9804756 2.4428788 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 231.5012896440 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) = -231.652557700 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. 23 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 2.77D-08. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 55.89 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.023282491 -0.001391499 0.004832972 2 1 -0.001010778 0.000128626 -0.000055127 3 1 -0.000750163 0.000051568 0.000414855 4 6 -0.000550043 0.001136437 0.001777885 5 6 0.030198902 0.000337918 -0.006267308 6 1 0.000689841 -0.000302400 -0.000184988 7 1 0.003352162 -0.000053522 -0.000802289 8 1 0.000254878 0.000092944 0.000517861 9 6 0.023282460 -0.001391367 -0.004832970 10 1 0.001010778 0.000128636 0.000055109 11 1 0.000750149 0.000051553 -0.000414857 12 6 0.000550096 0.001136426 -0.001777840 13 6 -0.030198919 0.000337686 0.006267294 14 1 -0.000689823 -0.000302408 0.000184987 15 1 -0.003352163 -0.000053555 0.000802276 16 1 -0.000254885 0.000092957 -0.000517861 ------------------------------------------------------------------- Cartesian Forces: Max 0.030198919 RMS 0.008005454 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 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: 2 CHANGE IN THE REACTION COORDINATE = 0.31416 NET REACTION COORDINATE UP TO THIS POINT = 2.19980 # OF POINTS ALONG THE PATH = 50 # 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 0.801823 -1.227851 -0.226242 2 1 0 1.264381 -2.115587 0.185790 3 1 0 0.828713 -1.285500 -1.306892 4 6 0 1.410610 0.031206 0.284840 5 6 0 1.165447 1.196781 -0.290231 6 1 0 1.835346 0.002749 1.272743 7 1 0 1.422222 2.129689 0.176384 8 1 0 0.776168 1.267231 -1.284973 9 6 0 -0.801812 -1.227857 0.226242 10 1 0 -1.264363 -2.115598 -0.185790 11 1 0 -0.828702 -1.285506 1.306892 12 6 0 -1.410611 0.031194 -0.284841 13 6 0 -1.165458 1.196770 0.290232 14 1 0 -1.835346 0.002733 -1.272743 15 1 0 -1.422241 2.129677 -0.176383 16 1 0 -0.776179 1.267224 1.284973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082500 0.000000 3 H 1.082520 1.762655 0.000000 4 C 1.488976 2.154046 2.146143 0.000000 5 C 2.452581 3.347859 2.703462 1.322640 0.000000 6 H 2.197612 2.448430 3.054081 1.075714 2.077827 7 H 3.438034 4.248220 3.770395 2.101317 1.074236 8 H 2.710535 3.720881 2.553366 2.096328 1.070519 9 C 1.666250 2.249190 2.238847 2.546270 3.164763 10 H 2.249190 2.555899 2.515333 3.462043 4.109347 11 H 2.238847 2.515333 3.094979 2.791566 3.562188 12 C 2.546270 3.462043 2.791566 2.878164 2.827490 13 C 3.164763 4.109347 3.562188 2.827489 2.402094 14 H 3.092598 4.027767 2.959379 3.600432 3.375772 15 H 4.027647 5.037001 4.243616 3.555468 2.753068 16 H 3.316513 4.100670 3.976159 2.703711 2.501228 6 7 8 9 10 6 H 0.000000 7 H 2.428281 0.000000 8 H 3.043465 1.815705 0.000000 9 C 3.092597 4.027646 3.316513 0.000000 10 H 4.027767 5.037000 4.100671 1.082500 0.000000 11 H 2.959377 4.243615 3.976159 1.082520 1.762655 12 C 3.600432 3.555468 2.703712 1.488976 2.154046 13 C 3.375772 2.753068 2.501229 2.452581 3.347859 14 H 4.466931 4.151586 2.901571 2.197613 2.448431 15 H 4.151585 2.866254 2.608790 3.438034 4.248220 16 H 2.901570 2.608790 3.002400 2.710535 3.720880 11 12 13 14 15 11 H 0.000000 12 C 2.146143 0.000000 13 C 2.703461 1.322640 0.000000 14 H 3.054081 1.075714 2.077827 0.000000 15 H 3.770394 2.101317 1.074236 2.428282 0.000000 16 H 2.553364 2.096328 1.070519 3.043465 1.815705 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): 4.5669767 3.9532910 2.4320144 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 231.3562485784 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) = -231.657530299 A.U. after 11 cycles Convg = 0.1698D-08 -V/T = 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.20D+01 2.48D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.15D-01 1.82D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.22D-03 2.43D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.56D-05 1.91D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.68D-07 1.14D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.54D-09 7.47D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.43D-12 4.03D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.24D-14 2.77D-08. Inverted reduced A of dimension 315 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 -0.017472779 -0.000369263 0.003580153 2 1 -0.000870807 0.000098134 -0.000058400 3 1 -0.000705671 0.000118494 0.000313131 4 6 -0.000225595 0.000337059 0.001514245 5 6 0.027701728 0.000179582 -0.005592226 6 1 0.000683379 -0.000392530 -0.000204641 7 1 0.003579801 -0.000179199 -0.000855229 8 1 0.000561397 0.000207806 0.000394528 9 6 0.017472748 -0.000369167 -0.003580151 10 1 0.000870807 0.000098143 0.000058385 11 1 0.000705660 0.000118483 -0.000313132 12 6 0.000225640 0.000337050 -0.001514206 13 6 -0.027701740 0.000179366 0.005592213 14 1 -0.000683363 -0.000392537 0.000204640 15 1 -0.003579800 -0.000179233 0.000855218 16 1 -0.000561404 0.000207813 -0.000394528 ------------------------------------------------------------------- Cartesian Forces: Max 0.027701740 RMS 0.006878519 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 51 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: 2 CHANGE IN THE REACTION COORDINATE = 0.31406 NET REACTION COORDINATE UP TO THIS POINT = 2.51386 # OF POINTS ALONG THE PATH = 51 # 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 0.787018 -1.227823 -0.223294 2 1 0 1.255448 -2.114716 0.184953 3 1 0 0.821265 -1.283701 -1.304191 4 6 0 1.410675 0.031271 0.286181 5 6 0 1.192018 1.196824 -0.295367 6 1 0 1.843475 -0.002138 1.270451 7 1 0 1.465221 2.127421 0.166662 8 1 0 0.783617 1.270089 -1.282201 9 6 0 -0.787008 -1.227829 0.223294 10 1 0 -1.255430 -2.114727 -0.184952 11 1 0 -0.821254 -1.283707 1.304191 12 6 0 -1.410676 0.031259 -0.286181 13 6 0 -1.192029 1.196814 0.295367 14 1 0 -1.843475 -0.002154 -1.270451 15 1 0 -1.465239 2.127408 -0.166662 16 1 0 -0.783628 1.270081 1.282201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082900 0.000000 3 H 1.082881 1.759730 0.000000 4 C 1.494601 2.153974 2.146122 0.000000 5 C 2.459295 3.346794 2.703366 1.320804 0.000000 6 H 2.202199 2.446849 3.052228 1.075741 2.076943 7 H 3.445241 4.247359 3.770124 2.100262 1.074300 8 H 2.713090 3.719149 2.554162 2.094683 1.070515 9 C 1.636154 2.227030 2.218755 2.533594 3.172459 10 H 2.227030 2.537979 2.501192 3.454763 4.119291 11 H 2.218755 2.501192 3.082454 2.783347 3.572798 12 C 2.533595 3.454764 2.783347 2.878823 2.851779 13 C 3.172459 4.119291 3.572799 2.851778 2.456145 14 H 3.085174 4.022990 2.957084 3.607453 3.406253 15 H 4.041466 5.051870 4.261190 3.587442 2.818434 16 H 3.312548 4.101053 3.973274 2.709552 2.529282 6 7 8 9 10 6 H 0.000000 7 H 2.428260 0.000000 8 H 3.042679 1.816262 0.000000 9 C 3.085174 4.041465 3.312548 0.000000 10 H 4.022989 5.051870 4.101054 1.082900 0.000000 11 H 2.957083 4.261189 3.973274 1.082881 1.759730 12 C 3.607453 3.587442 2.709552 1.494601 2.153974 13 C 3.406252 2.818434 2.529282 2.459295 3.346793 14 H 4.477699 4.189015 2.918964 2.202199 2.446849 15 H 4.189015 2.949356 2.652693 3.445241 4.247360 16 H 2.918964 2.652692 3.005398 2.713089 3.719148 11 12 13 14 15 11 H 0.000000 12 C 2.146122 0.000000 13 C 2.703365 1.320804 0.000000 14 H 3.052228 1.075741 2.076943 0.000000 15 H 3.770124 2.100262 1.074300 2.428260 0.000000 16 H 2.554160 2.094682 1.070515 3.042679 1.816262 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): 4.5675368 3.9159767 2.4181622 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 231.1346563089 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) = -231.661860097 A.U. after 11 cycles Convg = 0.1846D-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= 3.60D-07 1.18D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.48D-09 7.66D-06. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.08D-12 3.97D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.06D-14 2.53D-08. Inverted reduced A of dimension 316 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 -0.011797238 0.000412155 0.002225107 2 1 -0.000638813 0.000082264 -0.000091485 3 1 -0.000562231 0.000178471 0.000194737 4 6 0.000397485 -0.000128690 0.001176522 5 6 0.024992952 -0.000075299 -0.004767007 6 1 0.000647705 -0.000435665 -0.000207210 7 1 0.003566728 -0.000320468 -0.000842157 8 1 0.000796047 0.000287328 0.000280720 9 6 0.011797209 0.000412214 -0.002225106 10 1 0.000638813 0.000082270 0.000091473 11 1 0.000562221 0.000178462 -0.000194738 12 6 -0.000397448 -0.000128702 -0.001176489 13 6 -0.024992959 -0.000075497 0.004766996 14 1 -0.000647692 -0.000435671 0.000207209 15 1 -0.003566725 -0.000320501 0.000842148 16 1 -0.000796053 0.000287331 -0.000280720 ------------------------------------------------------------------- Cartesian Forces: Max 0.024992959 RMS 0.005805966 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 52 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: 2 CHANGE IN THE REACTION COORDINATE = 0.31395 NET REACTION COORDINATE UP TO THIS POINT = 2.82781 # OF POINTS ALONG THE PATH = 52 # 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 0.775972 -1.227043 -0.221387 2 1 0 1.248394 -2.113772 0.183378 3 1 0 0.814817 -1.280866 -1.302473 4 6 0 1.411601 0.030903 0.287344 5 6 0 1.219580 1.196577 -0.300391 6 1 0 1.852291 -0.008073 1.267928 7 1 0 1.513543 2.123554 0.156271 8 1 0 0.795031 1.274155 -1.280123 9 6 0 -0.775961 -1.227049 0.221387 10 1 0 -1.248376 -2.113783 -0.183377 11 1 0 -0.814806 -1.280872 1.302473 12 6 0 -1.411602 0.030891 -0.287345 13 6 0 -1.219591 1.196566 0.300391 14 1 0 -1.852291 -0.008089 -1.267929 15 1 0 -1.513561 2.123541 -0.156271 16 1 0 -0.795042 1.274148 1.280123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083193 0.000000 3 H 1.083122 1.757690 0.000000 4 C 1.498419 2.153387 2.145789 0.000000 5 C 2.465149 3.345635 2.702910 1.319507 0.000000 6 H 2.205088 2.444363 3.050134 1.075766 2.076326 7 H 3.451541 4.245701 3.769115 2.099229 1.074356 8 H 2.716115 3.718256 2.555195 2.093512 1.070578 9 C 1.613860 2.210370 2.203547 2.524326 3.182515 10 H 2.210370 2.523563 2.490561 3.449165 4.130736 11 H 2.203547 2.490561 3.072689 2.776351 3.584083 12 C 2.524326 3.449165 2.776352 2.881101 2.877866 13 C 3.182515 4.130736 3.584083 2.877866 2.512069 14 H 3.080400 4.019259 2.955439 3.615714 3.438567 15 H 4.058647 5.069377 4.280784 3.623880 2.889653 16 H 3.313393 4.105665 3.973606 2.720394 2.561785 6 7 8 9 10 6 H 0.000000 7 H 2.427832 0.000000 8 H 3.042117 1.816856 0.000000 9 C 3.080399 4.058646 3.313393 0.000000 10 H 4.019258 5.069377 4.105666 1.083193 0.000000 11 H 2.955438 4.280783 3.973606 1.083122 1.757690 12 C 3.615714 3.623880 2.720394 1.498419 2.153387 13 C 3.438567 2.889653 2.561785 2.465149 3.345635 14 H 4.489376 4.230967 2.941532 2.205088 2.444364 15 H 4.230967 3.043196 2.704459 3.451541 4.245701 16 H 2.941532 2.704458 3.013834 2.716114 3.718255 11 12 13 14 15 11 H 0.000000 12 C 2.145788 0.000000 13 C 2.702909 1.319507 0.000000 14 H 3.050134 1.075766 2.076326 0.000000 15 H 3.769114 2.099229 1.074356 2.427832 0.000000 16 H 2.555194 2.093512 1.070578 3.042117 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): 4.5706457 3.8678522 2.4010459 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 230.8173620877 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) = -231.665602162 A.U. after 11 cycles Convg = 0.1816D-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= 1.89D-14 2.25D-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 -0.007240578 0.000915851 0.001071374 2 1 -0.000403677 0.000074628 -0.000137662 3 1 -0.000398702 0.000224424 0.000090980 4 6 0.001214503 -0.000348250 0.000828635 5 6 0.022297827 -0.000311774 -0.003904735 6 1 0.000595968 -0.000436751 -0.000191708 7 1 0.003345065 -0.000441266 -0.000773680 8 1 0.000950217 0.000323241 0.000183716 9 6 0.007240552 0.000915881 -0.001071374 10 1 0.000403676 0.000074632 0.000137653 11 1 0.000398694 0.000224417 -0.000090981 12 6 -0.001214475 -0.000348267 -0.000828608 13 6 -0.022297830 -0.000311953 0.003904725 14 1 -0.000595957 -0.000436756 0.000191707 15 1 -0.003345061 -0.000441296 0.000773672 16 1 -0.000950223 0.000323239 -0.000183716 ------------------------------------------------------------------- Cartesian Forces: Max 0.022297830 RMS 0.004929690 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 53 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: 2 CHANGE IN THE REACTION COORDINATE = 0.31394 NET REACTION COORDINATE UP TO THIS POINT = 3.14175 # OF POINTS ALONG THE PATH = 53 # 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 0.768392 -1.225625 -0.220519 2 1 0 1.243516 -2.112735 0.180824 3 1 0 0.809690 -1.277006 -1.301795 4 6 0 1.413770 0.030244 0.288257 5 6 0 1.247733 1.196005 -0.305112 6 1 0 1.861564 -0.014691 1.265387 7 1 0 1.564717 2.118141 0.145965 8 1 0 0.810111 1.279070 -1.278755 9 6 0 -0.768381 -1.225632 0.220519 10 1 0 -1.243497 -2.112745 -0.180824 11 1 0 -0.809679 -1.277012 1.301795 12 6 0 -1.413771 0.030231 -0.288257 13 6 0 -1.247743 1.195994 0.305112 14 1 0 -1.861564 -0.014707 -1.265387 15 1 0 -1.564735 2.118127 -0.145965 16 1 0 -0.810122 1.279062 1.278755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083412 0.000000 3 H 1.083283 1.756362 0.000000 4 C 1.500858 2.152414 2.145245 0.000000 5 C 2.470065 3.344236 2.702044 1.318581 0.000000 6 H 2.206650 2.441321 3.047999 1.075789 2.075823 7 H 3.456764 4.243194 3.767372 2.098177 1.074376 8 H 2.719393 3.717869 2.556179 2.092725 1.070697 9 C 1.598808 2.199149 2.193260 2.518650 3.194578 10 H 2.199149 2.513170 2.484072 3.445796 4.143610 11 H 2.193260 2.484072 3.066111 2.771264 3.595957 12 C 2.518650 3.445796 2.771265 2.885716 2.905669 13 C 3.194578 4.143610 3.595958 2.905669 2.569002 14 H 3.078107 4.016811 2.954712 3.625417 3.472129 15 H 4.077956 5.088542 4.301252 3.663237 2.964053 16 H 3.318582 4.114263 3.976998 2.736116 2.598134 6 7 8 9 10 6 H 0.000000 7 H 2.426972 0.000000 8 H 3.041714 1.817498 0.000000 9 C 3.078107 4.077955 3.318582 0.000000 10 H 4.016811 5.088542 4.114264 1.083412 0.000000 11 H 2.954712 4.301251 3.976998 1.083283 1.756362 12 C 3.625417 3.663237 2.736116 1.500858 2.152414 13 C 3.472129 2.964053 2.598134 2.470064 3.344236 14 H 4.501833 4.275553 2.968482 2.206650 2.441321 15 H 4.275553 3.143039 2.761725 3.456764 4.243194 16 H 2.968482 2.761725 3.027542 2.719393 3.717868 11 12 13 14 15 11 H 0.000000 12 C 2.145245 0.000000 13 C 2.702043 1.318581 0.000000 14 H 3.047999 1.075789 2.075823 0.000000 15 H 3.767372 2.098177 1.074376 2.426972 0.000000 16 H 2.556178 2.092724 1.070697 3.041714 1.817498 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): 4.5762643 3.8104618 2.3810190 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 230.4072938249 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) = -231.668855725 A.U. after 10 cycles Convg = 0.9553D-08 -V/T = 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.16D+01 2.42D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.95D-01 1.84D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.20D-03 2.39D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.05D-05 1.49D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.36D-07 1.18D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.35D-09 7.78D-06. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.34D-12 3.52D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.75D-14 2.06D-08. Inverted reduced A of dimension 316 with in-core refinement. Isotropic polarizability for W= 0.000000 54.31 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004224277 0.001196682 0.000272803 2 1 -0.000233118 0.000068306 -0.000180236 3 1 -0.000274099 0.000252929 0.000019152 4 6 0.002024099 -0.000434668 0.000522559 5 6 0.019764015 -0.000480855 -0.003102697 6 1 0.000539914 -0.000412021 -0.000164256 7 1 0.002994100 -0.000510992 -0.000668502 8 1 0.001028191 0.000320723 0.000108848 9 6 0.004224255 0.001196696 -0.000272803 10 1 0.000233118 0.000068308 0.000180229 11 1 0.000274093 0.000252923 -0.000019152 12 6 -0.002024079 -0.000434689 -0.000522538 13 6 -0.019764015 -0.000481016 0.003102690 14 1 -0.000539905 -0.000412026 0.000164255 15 1 -0.002994095 -0.000511019 0.000668496 16 1 -0.001028196 0.000320719 -0.000108848 ------------------------------------------------------------------- Cartesian Forces: Max 0.019764015 RMS 0.004261982 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 54 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: 2 CHANGE IN THE REACTION COORDINATE = 0.31406 NET REACTION COORDINATE UP TO THIS POINT = 3.45582 # OF POINTS ALONG THE PATH = 54 # 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 0.763333 -1.223685 -0.220502 2 1 0 1.240287 -2.111653 0.177234 3 1 0 0.805555 -1.272225 -1.301990 4 6 0 1.417347 0.029380 0.288894 5 6 0 1.276114 1.195136 -0.309403 6 1 0 1.871107 -0.021715 1.262994 7 1 0 1.616441 2.111493 0.136358 8 1 0 0.828282 1.284406 -1.278021 9 6 0 -0.763322 -1.223691 0.220502 10 1 0 -1.240269 -2.111664 -0.177233 11 1 0 -0.805544 -1.272232 1.301990 12 6 0 -1.417348 0.029368 -0.288894 13 6 0 -1.276124 1.195125 0.309403 14 1 0 -1.871107 -0.021731 -1.262994 15 1 0 -1.616460 2.111479 -0.136358 16 1 0 -0.828293 1.284398 1.278021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083590 0.000000 3 H 1.083399 1.755486 0.000000 4 C 1.502462 2.151242 2.144616 0.000000 5 C 2.474175 3.342597 2.700838 1.317912 0.000000 6 H 2.207409 2.438166 3.046033 1.075816 2.075374 7 H 3.461005 4.240062 3.765094 2.097164 1.074354 8 H 2.722698 3.717624 2.556845 2.092202 1.070861 9 C 1.589076 2.191985 2.186713 2.515986 3.207932 10 H 2.191985 2.505754 2.480953 3.444455 4.157473 11 H 2.186713 2.480953 3.062082 2.767996 3.608018 12 C 2.515986 3.444455 2.767997 2.892980 2.934991 13 C 3.207932 4.157472 3.608018 2.934991 2.626184 14 H 3.077622 4.015321 2.954619 3.636605 3.506437 15 H 4.098025 5.108247 4.321378 3.704046 3.039179 16 H 3.327060 4.126006 3.982743 2.756146 2.637501 6 7 8 9 10 6 H 0.000000 7 H 2.425848 0.000000 8 H 3.041413 1.818169 0.000000 9 C 3.077621 4.098025 3.327060 0.000000 10 H 4.015321 5.108247 4.126006 1.083590 0.000000 11 H 2.954619 4.321377 3.982742 1.083399 1.755486 12 C 3.636605 3.704046 2.756146 1.502462 2.151242 13 C 3.506437 3.039179 2.637501 2.474175 3.342597 14 H 4.514950 4.321090 2.998819 2.207409 2.438166 15 H 4.321090 3.244383 2.822092 3.461005 4.240062 16 H 2.998819 2.822092 3.045914 2.722698 3.717624 11 12 13 14 15 11 H 0.000000 12 C 2.144616 0.000000 13 C 2.700838 1.317912 0.000000 14 H 3.046033 1.075816 2.075374 0.000000 15 H 3.765093 2.097164 1.074354 2.425848 0.000000 16 H 2.556844 2.092202 1.070861 3.041413 1.818169 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): 4.5841769 3.7466486 2.3588538 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 229.9266623866 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) = -231.671708208 A.U. after 10 cycles Convg = 0.8822D-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= 1.59D-14 1.89D-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 -0.002505775 0.001346214 -0.000210953 2 1 -0.000139527 0.000060699 -0.000211910 3 1 -0.000203157 0.000266861 -0.000023315 4 6 0.002649193 -0.000473016 0.000282507 5 6 0.017454442 -0.000589715 -0.002412956 6 1 0.000484662 -0.000378870 -0.000133962 7 1 0.002601136 -0.000526444 -0.000548928 8 1 0.001045452 0.000294370 0.000057074 9 6 0.002505755 0.001346219 0.000210953 10 1 0.000139527 0.000060701 0.000211905 11 1 0.000203152 0.000266857 0.000023314 12 6 -0.002649179 -0.000473042 -0.000282492 13 6 -0.017454439 -0.000589859 0.002412951 14 1 -0.000484656 -0.000378874 0.000133962 15 1 -0.002601130 -0.000526467 0.000548924 16 1 -0.001045456 0.000294364 -0.000057074 ------------------------------------------------------------------- Cartesian Forces: Max 0.017454442 RMS 0.003738258 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 55 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: 2 CHANGE IN THE REACTION COORDINATE = 0.31420 NET REACTION COORDINATE UP TO THIS POINT = 3.77001 # OF POINTS ALONG THE PATH = 55 # 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 0.759808 -1.221281 -0.221137 2 1 0 1.237930 -2.110588 0.172612 3 1 0 0.801834 -1.266609 -1.302864 4 6 0 1.422267 0.028339 0.289271 5 6 0 1.304526 1.194004 -0.313209 6 1 0 1.880774 -0.029045 1.260833 7 1 0 1.667293 2.103969 0.127805 8 1 0 0.848949 1.289844 -1.277797 9 6 0 -0.759798 -1.221288 0.221137 10 1 0 -1.237912 -2.110598 -0.172611 11 1 0 -0.801823 -1.266616 1.302864 12 6 0 -1.422267 0.028326 -0.289271 13 6 0 -1.304537 1.193993 0.313209 14 1 0 -1.880774 -0.029061 -1.260833 15 1 0 -1.667311 2.103954 -0.127805 16 1 0 -0.848961 1.289836 1.277797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083745 0.000000 3 H 1.083492 1.754852 0.000000 4 C 1.503635 2.150022 2.143996 0.000000 5 C 2.477660 3.340776 2.699395 1.317430 0.000000 6 H 2.207765 2.435220 3.044375 1.075850 2.074974 7 H 3.464473 4.236608 3.762530 2.096270 1.074304 8 H 2.725844 3.717247 2.557010 2.091839 1.071058 9 C 1.582658 2.187264 2.182505 2.515475 3.221893 10 H 2.187264 2.499795 2.479991 3.444552 4.171829 11 H 2.182505 2.479990 3.059663 2.766018 3.619814 12 C 2.515475 3.444552 2.766018 2.902771 2.965599 13 C 3.221893 4.171829 3.619814 2.965599 2.683209 14 H 3.078154 4.014204 2.954603 3.649136 3.541189 15 H 4.117865 5.127674 4.340293 3.745347 3.113551 16 H 3.337762 4.139980 3.990032 2.779754 2.679177 6 7 8 9 10 6 H 0.000000 7 H 2.424679 0.000000 8 H 3.041179 1.818847 0.000000 9 C 3.078154 4.117865 3.337762 0.000000 10 H 4.014204 5.127674 4.139980 1.083745 0.000000 11 H 2.954603 4.340292 3.990031 1.083492 1.754852 12 C 3.649136 3.745347 2.779754 1.503635 2.150022 13 C 3.541189 3.113551 2.679177 2.477660 3.340776 14 H 4.528581 4.366567 3.031697 2.207765 2.435220 15 H 4.366567 3.344386 2.883891 3.464473 4.236608 16 H 3.031697 2.883890 3.068218 2.725844 3.717247 11 12 13 14 15 11 H 0.000000 12 C 2.143996 0.000000 13 C 2.699395 1.317430 0.000000 14 H 3.044375 1.075850 2.074974 0.000000 15 H 3.762529 2.096270 1.074304 2.424680 0.000000 16 H 2.557010 2.091839 1.071058 3.041179 1.818847 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): 4.5942137 3.6791331 2.3353545 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 229.4025798610 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) = -231.674220193 A.U. after 10 cycles Convg = 0.8188D-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 1.81D-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 1.10D-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= 1.43D-14 1.75D-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 -0.001601530 0.001428201 -0.000498885 2 1 -0.000098722 0.000053022 -0.000234289 3 1 -0.000171843 0.000272354 -0.000047445 4 6 0.003016755 -0.000499769 0.000107534 5 6 0.015376659 -0.000659464 -0.001843640 6 1 0.000429852 -0.000346974 -0.000106709 7 1 0.002224542 -0.000505867 -0.000433040 8 1 0.001021388 0.000258590 0.000024333 9 6 0.001601513 0.001428203 0.000498884 10 1 0.000098722 0.000053023 0.000234285 11 1 0.000171839 0.000272351 0.000047445 12 6 -0.003016744 -0.000499797 -0.000107523 13 6 -0.015376654 -0.000659593 0.001843636 14 1 -0.000429847 -0.000346978 0.000106709 15 1 -0.002224537 -0.000505886 0.000433037 16 1 -0.001021392 0.000258583 -0.000024333 ------------------------------------------------------------------- Cartesian Forces: Max 0.015376659 RMS 0.003300782 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 56 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: 2 CHANGE IN THE REACTION COORDINATE = 0.31428 NET REACTION COORDINATE UP TO THIS POINT = 4.08429 # OF POINTS ALONG THE PATH = 56 # 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 0.757124 -1.218434 -0.222315 2 1 0 1.235868 -2.109565 0.166924 3 1 0 0.798030 -1.260164 -1.304310 4 6 0 1.428320 0.027111 0.289419 5 6 0 1.332877 1.192632 -0.316522 6 1 0 1.890407 -0.036689 1.258928 7 1 0 1.716634 2.095831 0.120467 8 1 0 0.871639 1.295209 -1.277963 9 6 0 -0.757114 -1.218441 0.222315 10 1 0 -1.235850 -2.109576 -0.166924 11 1 0 -0.798019 -1.260171 1.304310 12 6 0 -1.428320 0.027099 -0.289419 13 6 0 -1.332888 1.192621 0.316522 14 1 0 -1.890407 -0.036705 -1.258928 15 1 0 -1.716652 2.095816 -0.120467 16 1 0 -0.871651 1.295201 1.277963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083890 0.000000 3 H 1.083572 1.754342 0.000000 4 C 1.504579 2.148820 2.143435 0.000000 5 C 2.480647 3.338808 2.697776 1.317085 0.000000 6 H 2.207925 2.432635 3.043085 1.075892 2.074636 7 H 3.467349 4.233043 3.759856 2.095536 1.074242 8 H 2.728720 3.716565 2.556569 2.091567 1.071276 9 C 1.578167 2.183838 2.179632 2.516351 3.235998 10 H 2.183838 2.494163 2.480286 3.445502 4.186325 11 H 2.179632 2.480286 3.058148 2.764721 3.630986 12 C 2.516351 3.445502 2.764721 2.914694 2.997234 13 C 3.235998 4.186325 3.630986 2.997234 2.739899 14 H 3.079038 4.012904 2.954083 3.662703 3.576165 15 H 4.136931 5.146378 4.357489 3.786607 3.186504 16 H 3.349941 4.155536 3.998232 2.806267 2.722655 6 7 8 9 10 6 H 0.000000 7 H 2.423619 0.000000 8 H 3.040996 1.819510 0.000000 9 C 3.079037 4.136931 3.349941 0.000000 10 H 4.012904 5.146378 4.155536 1.083890 0.000000 11 H 2.954083 4.357489 3.998232 1.083572 1.754342 12 C 3.662703 3.786607 2.806267 1.504579 2.148820 13 C 3.576165 3.186504 2.722655 2.480647 3.338808 14 H 4.542483 4.411483 3.066473 2.207925 2.432635 15 H 4.411483 3.441730 2.946188 3.467349 4.233043 16 H 3.066473 2.946188 3.093836 2.728719 3.716564 11 12 13 14 15 11 H 0.000000 12 C 2.143435 0.000000 13 C 2.697775 1.317085 0.000000 14 H 3.043085 1.075892 2.074636 0.000000 15 H 3.759856 2.095536 1.074242 2.423619 0.000000 16 H 2.556568 2.091567 1.071276 3.040996 1.819510 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): 4.6062920 3.6099437 2.3111706 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 228.8576546459 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) = -231.676434991 A.U. after 10 cycles Convg = 0.7650D-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. 24 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= 1.31D-14 1.76D-08. Inverted reduced A of dimension 315 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 -0.001127767 0.001467252 -0.000687624 2 1 -0.000083262 0.000046921 -0.000251674 3 1 -0.000162150 0.000274344 -0.000062097 4 6 0.003141721 -0.000520616 -0.000014889 5 6 0.013518555 -0.000702970 -0.001382459 6 1 0.000373821 -0.000318547 -0.000083913 7 1 0.001889688 -0.000468667 -0.000330293 8 1 0.000973056 0.000222367 0.000004729 9 6 0.001127752 0.001467254 0.000687623 10 1 0.000083262 0.000046921 0.000251671 11 1 0.000162146 0.000274343 0.000062097 12 6 -0.003141714 -0.000520644 0.000014897 13 6 -0.013518549 -0.000703083 0.001382456 14 1 -0.000373817 -0.000318551 0.000083913 15 1 -0.001889683 -0.000468683 0.000330291 16 1 -0.000973058 0.000222360 -0.000004729 ------------------------------------------------------------------- Cartesian Forces: Max 0.013518555 RMS 0.002919175 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 57 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: 2 CHANGE IN THE REACTION COORDINATE = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 4.39860 # OF POINTS ALONG THE PATH = 57 # 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 0.754876 -1.215155 -0.224014 2 1 0 1.233816 -2.108586 0.160063 3 1 0 0.793798 -1.252827 -1.306303 4 6 0 1.435242 0.025687 0.289368 5 6 0 1.361122 1.191034 -0.319353 6 1 0 1.899790 -0.044680 1.257297 7 1 0 1.764277 2.087235 0.114406 8 1 0 0.896025 1.300434 -1.278435 9 6 0 -0.754865 -1.215162 0.224014 10 1 0 -1.233798 -2.108597 -0.160063 11 1 0 -0.793787 -1.252834 1.306303 12 6 0 -1.435242 0.025674 -0.289368 13 6 0 -1.361133 1.191022 0.319353 14 1 0 -1.899789 -0.044697 -1.257297 15 1 0 -1.764295 2.087220 -0.114406 16 1 0 -0.896036 1.300426 1.278435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084029 0.000000 3 H 1.083644 1.753902 0.000000 4 C 1.505373 2.147653 2.142945 0.000000 5 C 2.483218 3.336696 2.695994 1.316840 0.000000 6 H 2.207968 2.430463 3.042184 1.075938 2.074362 7 H 3.469755 4.229467 3.757161 2.094960 1.074178 8 H 2.731285 3.715481 2.555459 2.091349 1.071505 9 C 1.574817 2.181090 2.177532 2.518044 3.249989 10 H 2.181090 2.488293 2.481401 3.446872 4.200779 11 H 2.177532 2.481401 3.057146 2.763574 3.641275 12 C 2.518044 3.446872 2.763574 2.928243 3.029623 13 C 3.249989 4.200779 3.641275 3.029623 2.796180 14 H 3.079756 4.010989 2.952523 3.676895 3.611137 15 H 4.154987 5.164184 4.372685 3.827530 3.257819 16 H 3.363186 4.172337 4.006934 2.835150 2.767609 6 7 8 9 10 6 H 0.000000 7 H 2.422731 0.000000 8 H 3.040857 1.820144 0.000000 9 C 3.079756 4.154987 3.363185 0.000000 10 H 4.010989 5.164183 4.172337 1.084029 0.000000 11 H 2.952523 4.372685 4.006934 1.083644 1.753902 12 C 3.676895 3.827530 2.835149 1.505373 2.147653 13 C 3.611137 3.257819 2.767609 2.483218 3.336696 14 H 4.556312 4.455567 3.102644 2.207968 2.430463 15 H 4.455567 3.535982 3.008537 3.469755 4.229467 16 H 3.102644 3.008537 3.122350 2.731285 3.715481 11 12 13 14 15 11 H 0.000000 12 C 2.142945 0.000000 13 C 2.695994 1.316840 0.000000 14 H 3.042184 1.075938 2.074362 0.000000 15 H 3.757161 2.094960 1.074178 2.422731 0.000000 16 H 2.555459 2.091349 1.071505 3.040857 1.820144 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): 4.6203412 3.5404639 2.2867748 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 228.3077819754 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) = -231.678387393 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 6.92D-06. 23 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= 1.22D-14 1.75D-08. Inverted reduced A of dimension 314 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 -0.000866583 0.001469278 -0.000828458 2 1 -0.000076570 0.000042931 -0.000266831 3 1 -0.000162238 0.000274984 -0.000071674 4 6 0.003078601 -0.000531704 -0.000099327 5 6 0.011864138 -0.000725784 -0.001012663 6 1 0.000316002 -0.000292627 -0.000064863 7 1 0.001601512 -0.000426579 -0.000243211 8 1 0.000912908 0.000189575 -0.000006750 9 6 0.000866568 0.001469280 0.000828458 10 1 0.000076570 0.000042932 0.000266830 11 1 0.000162236 0.000274984 0.000071674 12 6 -0.003078595 -0.000531732 0.000099332 13 6 -0.011864131 -0.000725885 0.001012661 14 1 -0.000315999 -0.000292630 0.000064863 15 1 -0.001601508 -0.000426593 0.000243210 16 1 -0.000912910 0.000189568 0.000006751 ------------------------------------------------------------------- Cartesian Forces: Max 0.011864138 RMS 0.002579789 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 58 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: 2 CHANGE IN THE REACTION COORDINATE = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 4.71293 # OF POINTS ALONG THE PATH = 58 # 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 0.752837 -1.211466 -0.226262 2 1 0 1.231688 -2.107639 0.151874 3 1 0 0.788902 -1.244510 -1.308869 4 6 0 1.442764 0.024062 0.289140 5 6 0 1.389237 1.189220 -0.321722 6 1 0 1.908654 -0.053034 1.255966 7 1 0 1.810223 2.078269 0.109652 8 1 0 0.921912 1.305510 -1.279170 9 6 0 -0.752827 -1.211473 0.226262 10 1 0 -1.231669 -2.107649 -0.151874 11 1 0 -0.788891 -1.244517 1.308869 12 6 0 -1.442764 0.024049 -0.289140 13 6 0 -1.389248 1.189208 0.321722 14 1 0 -1.908654 -0.053051 -1.255966 15 1 0 -1.810241 2.078253 -0.109652 16 1 0 -0.921924 1.305502 1.279170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084163 0.000000 3 H 1.083711 1.753516 0.000000 4 C 1.506044 2.146519 2.142531 0.000000 5 C 2.485440 3.334425 2.694049 1.316667 0.000000 6 H 2.207913 2.428725 3.041683 1.075988 2.074148 7 H 3.471781 4.225909 3.754485 2.094519 1.074114 8 H 2.733564 3.713951 2.553659 2.091169 1.071737 9 C 1.572196 2.178748 2.175924 2.520142 3.263748 10 H 2.178748 2.482013 2.483214 3.448373 4.215133 11 H 2.175924 2.483214 3.056465 2.762141 3.650499 12 C 2.520143 3.448373 2.762141 2.942903 3.062502 13 C 3.263748 4.215133 3.650499 3.062502 2.852017 14 H 3.079895 4.008128 2.949437 3.691246 3.645838 15 H 4.171957 5.181063 4.385706 3.867916 3.327464 16 H 3.377318 4.190270 4.015897 2.866007 2.813866 6 7 8 9 10 6 H 0.000000 7 H 2.422019 0.000000 8 H 3.040759 1.820735 0.000000 9 C 3.079895 4.171957 3.377318 0.000000 10 H 4.008128 5.181063 4.190270 1.084163 0.000000 11 H 2.949437 4.385706 4.015897 1.083711 1.753516 12 C 3.691246 3.867916 2.866006 1.506044 2.146519 13 C 3.645838 3.327464 2.813866 2.485440 3.334425 14 H 4.569644 4.498609 3.139797 2.207913 2.428725 15 H 4.498609 3.627100 3.070760 3.471781 4.225909 16 H 3.139798 3.070760 3.153542 2.733564 3.713951 11 12 13 14 15 11 H 0.000000 12 C 2.142531 0.000000 13 C 2.694049 1.316667 0.000000 14 H 3.041683 1.075988 2.074148 0.000000 15 H 3.754485 2.094519 1.074114 2.422019 0.000000 16 H 2.553659 2.091169 1.071737 3.040759 1.820735 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): 4.6362516 3.4716304 2.2625010 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 227.7633719297 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) = -231.680107385 A.U. after 10 cycles Convg = 0.6667D-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= 1.14D-14 1.74D-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 -0.000712700 0.001438019 -0.000941093 2 1 -0.000071839 0.000040938 -0.000280272 3 1 -0.000165931 0.000274437 -0.000077590 4 6 0.002887453 -0.000529897 -0.000158251 5 6 0.010396692 -0.000731699 -0.000718724 6 1 0.000257269 -0.000267917 -0.000048725 7 1 0.001356359 -0.000384882 -0.000170932 8 1 0.000848905 0.000161068 -0.000013425 9 6 0.000712686 0.001438022 0.000941093 10 1 0.000071838 0.000040939 0.000280272 11 1 0.000165928 0.000274437 0.000077590 12 6 -0.002887448 -0.000529923 0.000158254 13 6 -0.010396685 -0.000731788 0.000718723 14 1 -0.000257266 -0.000267920 0.000048725 15 1 -0.001356356 -0.000384894 0.000170931 16 1 -0.000848907 0.000161061 0.000013425 ------------------------------------------------------------------- Cartesian Forces: Max 0.010396692 RMS 0.002276202 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 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: 2 CHANGE IN THE REACTION COORDINATE = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 5.02726 # OF POINTS ALONG THE PATH = 59 # 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 0.750873 -1.207400 -0.229102 2 1 0 1.229487 -2.106709 0.142197 3 1 0 0.783177 -1.235127 -1.312041 4 6 0 1.450637 0.022242 0.288749 5 6 0 1.417206 1.187203 -0.323652 6 1 0 1.916706 -0.061735 1.254974 7 1 0 1.854531 2.068985 0.106226 8 1 0 0.949203 1.310446 -1.280158 9 6 0 -0.750863 -1.207406 0.229102 10 1 0 -1.229468 -2.106720 -0.142196 11 1 0 -0.783166 -1.235134 1.312041 12 6 0 -1.450637 0.022230 -0.288749 13 6 0 -1.417217 1.187191 0.323652 14 1 0 -1.916705 -0.061752 -1.254974 15 1 0 -1.854549 2.068969 -0.106226 16 1 0 -0.949214 1.310438 1.280158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084293 0.000000 3 H 1.083775 1.753184 0.000000 4 C 1.506605 2.145418 2.142197 0.000000 5 C 2.487381 3.331983 2.691949 1.316543 0.000000 6 H 2.207758 2.427440 3.041595 1.076041 2.073984 7 H 3.473500 4.222368 3.751858 2.094182 1.074052 8 H 2.735617 3.711954 2.551181 2.091022 1.071970 9 C 1.570083 2.176713 2.174665 2.522339 3.277227 10 H 2.176713 2.475346 2.485750 3.449805 4.229390 11 H 2.174665 2.485750 3.056016 2.760072 3.658531 12 C 2.522339 3.449805 2.760072 2.958191 3.095627 13 C 3.277227 4.229390 3.658531 3.095627 2.907397 14 H 3.079107 4.004055 2.944390 3.705284 3.679975 15 H 4.187830 5.197045 4.396435 3.907601 3.395463 16 H 3.392296 4.209345 4.024994 2.898555 2.861353 6 7 8 9 10 6 H 0.000000 7 H 2.421457 0.000000 8 H 3.040697 1.821280 0.000000 9 C 3.079107 4.187829 3.392296 0.000000 10 H 4.004055 5.197045 4.209345 1.084293 0.000000 11 H 2.944390 4.396435 4.024993 1.083775 1.753184 12 C 3.705284 3.907601 2.898555 1.506605 2.145418 13 C 3.679975 3.395463 2.861353 2.487381 3.331983 14 H 4.582017 4.540389 3.177576 2.207758 2.427440 15 H 4.540389 3.715160 3.132810 3.473500 4.222368 16 H 3.177576 3.132810 3.187351 2.735617 3.711954 11 12 13 14 15 11 H 0.000000 12 C 2.142197 0.000000 13 C 2.691949 1.316543 0.000000 14 H 3.041595 1.076041 2.073984 0.000000 15 H 3.751858 2.094182 1.074052 2.421457 0.000000 16 H 2.551181 2.091022 1.071970 3.040697 1.821280 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): 4.6538764 3.4040965 2.2385907 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 227.2312840179 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) = -231.681621595 A.U. after 10 cycles Convg = 0.6464D-08 -V/T = 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.13D+01 2.40D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.41D-01 1.76D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.57D-03 2.24D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.10D-05 1.32D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.76D-07 8.89D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.04D-09 6.16D-06. 23 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= 1.08D-14 1.69D-08. Inverted reduced A of dimension 314 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 -0.000616809 0.001379740 -0.001029802 2 1 -0.000067329 0.000040761 -0.000291156 3 1 -0.000170039 0.000272094 -0.000079910 4 6 0.002619764 -0.000514712 -0.000200572 5 6 0.009099092 -0.000724960 -0.000487719 6 1 0.000199470 -0.000243630 -0.000035209 7 1 0.001148452 -0.000345600 -0.000111741 8 1 0.000785482 0.000136366 -0.000017079 9 6 0.000616796 0.001379743 0.001029802 10 1 0.000067329 0.000040761 0.000291156 11 1 0.000170036 0.000272095 0.000079910 12 6 -0.002619759 -0.000514736 0.000200574 13 6 -0.009099085 -0.000725039 0.000487719 14 1 -0.000199468 -0.000243632 0.000035209 15 1 -0.001148449 -0.000345610 0.000111741 16 1 -0.000785483 0.000136359 0.000017079 ------------------------------------------------------------------- Cartesian Forces: Max 0.009099092 RMS 0.002004758 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 60 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: 2 CHANGE IN THE REACTION COORDINATE = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 5.34159 # OF POINTS ALONG THE PATH = 60 # 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 0.748895 -1.202992 -0.232574 2 1 0 1.227245 -2.105780 0.130908 3 1 0 0.776510 -1.224623 -1.315842 4 6 0 1.458640 0.020242 0.288199 5 6 0 1.445014 1.184992 -0.325170 6 1 0 1.923658 -0.070741 1.254358 7 1 0 1.897265 2.059419 0.104141 8 1 0 0.977852 1.315250 -1.281413 9 6 0 -0.748884 -1.202999 0.232574 10 1 0 -1.227227 -2.105791 -0.130908 11 1 0 -0.776499 -1.224629 1.315842 12 6 0 -1.458640 0.020230 -0.288199 13 6 0 -1.445025 1.184979 0.325170 14 1 0 -1.923657 -0.070758 -1.254358 15 1 0 -1.897283 2.059402 -0.104141 16 1 0 -0.977863 1.315241 1.281413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084419 0.000000 3 H 1.083835 1.752908 0.000000 4 C 1.507065 2.144354 2.141947 0.000000 5 C 2.489101 3.329356 2.689716 1.316453 0.000000 6 H 2.207494 2.426626 3.041927 1.076096 2.073855 7 H 3.474976 4.218830 3.749316 2.093922 1.073993 8 H 2.737522 3.709487 2.548073 2.090905 1.072198 9 C 1.568344 2.174957 2.173680 2.524396 3.290406 10 H 2.174957 2.468396 2.489073 3.451021 4.243567 11 H 2.173680 2.489073 3.055747 2.757100 3.665285 12 C 2.524396 3.451021 2.757100 2.973677 3.128777 13 C 3.290406 4.243567 3.665285 3.128777 2.962308 14 H 3.077098 3.998558 2.937020 3.718561 3.713252 15 H 4.202615 5.212165 4.404794 3.946432 3.461849 16 H 3.408130 4.229604 4.034162 2.932583 2.910053 6 7 8 9 10 6 H 0.000000 7 H 2.421008 0.000000 8 H 3.040667 1.821776 0.000000 9 C 3.077098 4.202615 3.408130 0.000000 10 H 3.998558 5.212165 4.229604 1.084419 0.000000 11 H 2.937020 4.404794 4.034162 1.083835 1.752908 12 C 3.718561 3.946432 2.932583 1.507065 2.144354 13 C 3.713252 3.461849 2.910053 2.489101 3.329356 14 H 4.592983 4.580679 3.215665 2.207494 2.426626 15 H 4.580679 3.800260 3.194704 3.474976 4.218830 16 H 3.215665 3.194704 3.223802 2.737522 3.709487 11 12 13 14 15 11 H 0.000000 12 C 2.141947 0.000000 13 C 2.689715 1.316453 0.000000 14 H 3.041927 1.076096 2.073855 0.000000 15 H 3.749316 2.093922 1.073993 2.421008 0.000000 16 H 2.548073 2.090905 1.072198 3.040667 1.821776 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): 4.6730591 3.3383267 2.2152238 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 226.7162671641 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) = -231.682953943 A.U. after 10 cycles Convg = 0.6124D-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. 23 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= 1.04D-14 1.65D-08. Inverted reduced A of dimension 314 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 -0.000553748 0.001302022 -0.001092894 2 1 -0.000063135 0.000042276 -0.000298212 3 1 -0.000172677 0.000267284 -0.000078328 4 6 0.002315649 -0.000487268 -0.000231587 5 6 0.007954330 -0.000709921 -0.000309374 6 1 0.000144843 -0.000219437 -0.000024495 7 1 0.000972299 -0.000309507 -0.000064189 8 1 0.000724643 0.000114601 -0.000018441 9 6 0.000553736 0.001302026 0.001092894 10 1 0.000063135 0.000042277 0.000298211 11 1 0.000172675 0.000267286 0.000078328 12 6 -0.002315645 -0.000487289 0.000231588 13 6 -0.007954323 -0.000709990 0.000309373 14 1 -0.000144841 -0.000219439 0.000024495 15 1 -0.000972296 -0.000309515 0.000064189 16 1 -0.000724644 0.000114595 0.000018441 ------------------------------------------------------------------- Cartesian Forces: Max 0.007954330 RMS 0.001762767 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 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: 2 CHANGE IN THE REACTION COORDINATE = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 5.65593 # OF POINTS ALONG THE PATH = 61 # 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 0.746840 -1.198281 -0.236693 2 1 0 1.224990 -2.104827 0.117954 3 1 0 0.768841 -1.212982 -1.320263 4 6 0 1.466588 0.018083 0.287492 5 6 0 1.472645 1.182592 -0.326310 6 1 0 1.929267 -0.079984 1.254146 7 1 0 1.938488 2.049597 0.103381 8 1 0 1.007828 1.319911 -1.282956 9 6 0 -0.746830 -1.198287 0.236693 10 1 0 -1.224972 -2.104838 -0.117954 11 1 0 -0.768830 -1.212989 1.320263 12 6 0 -1.466588 0.018070 -0.287492 13 6 0 -1.472655 1.182579 0.326310 14 1 0 -1.929267 -0.080001 -1.254146 15 1 0 -1.938506 2.049580 -0.103381 16 1 0 -1.007840 1.319902 1.282956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084540 0.000000 3 H 1.083893 1.752692 0.000000 4 C 1.507431 2.143329 2.141786 0.000000 5 C 2.490658 3.326534 2.687389 1.316385 0.000000 6 H 2.207107 2.426300 3.042673 1.076155 2.073751 7 H 3.476261 4.215274 3.746900 2.093713 1.073938 8 H 2.739356 3.706553 2.544416 2.090818 1.072419 9 C 1.566890 2.173473 2.172921 2.526134 3.303275 10 H 2.173473 2.461293 2.493239 3.451908 4.257668 11 H 2.172921 2.493239 3.055619 2.753043 3.670725 12 C 2.526134 3.451908 2.753043 2.989001 3.161757 13 C 3.303275 4.257668 3.670725 3.161757 3.016737 14 H 3.073647 3.991480 2.927081 3.730696 3.745400 15 H 4.216332 5.226452 4.410764 3.984272 3.526658 16 H 3.424833 4.251062 4.043370 2.967907 2.959965 6 7 8 9 10 6 H 0.000000 7 H 2.420632 0.000000 8 H 3.040664 1.822224 0.000000 9 C 3.073647 4.216332 3.424833 0.000000 10 H 3.991480 5.226452 4.251062 1.084540 0.000000 11 H 2.927081 4.410764 4.043370 1.083893 1.752692 12 C 3.730696 3.984272 2.967907 1.507431 2.143329 13 C 3.745400 3.526658 2.959965 2.490658 3.326534 14 H 4.602153 4.619263 3.253783 2.207107 2.426300 15 H 4.619263 3.882504 3.256485 3.476261 4.215274 16 H 3.253784 3.256486 3.262946 2.739356 3.706553 11 12 13 14 15 11 H 0.000000 12 C 2.141786 0.000000 13 C 2.687389 1.316385 0.000000 14 H 3.042673 1.076155 2.073751 0.000000 15 H 3.746900 2.093713 1.073938 2.420632 0.000000 16 H 2.544416 2.090818 1.072419 3.040664 1.822224 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): 4.6936597 3.2746398 2.1925331 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 226.2216763311 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) = -231.684125886 A.U. after 10 cycles Convg = 0.5589D-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. 23 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= 9.99D-15 1.60D-08. Inverted reduced A of dimension 314 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 -0.000508797 0.001211938 -0.001127096 2 1 -0.000059704 0.000045315 -0.000300228 3 1 -0.000172584 0.000259488 -0.000072670 4 6 0.002004947 -0.000449213 -0.000253818 5 6 0.006946060 -0.000690211 -0.000175626 6 1 0.000095541 -0.000195281 -0.000016911 7 1 0.000823190 -0.000276936 -0.000027277 8 1 0.000666908 0.000094943 -0.000017699 9 6 0.000508786 0.001211942 0.001127096 10 1 0.000059704 0.000045316 0.000300228 11 1 0.000172582 0.000259490 0.000072670 12 6 -0.002004943 -0.000449231 0.000253818 13 6 -0.006946053 -0.000690271 0.000175625 14 1 -0.000095539 -0.000195282 0.000016911 15 1 -0.000823187 -0.000276943 0.000027277 16 1 -0.000666909 0.000094937 0.000017699 ------------------------------------------------------------------- Cartesian Forces: Max 0.006946060 RMS 0.001547766 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 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: 2 CHANGE IN THE REACTION COORDINATE = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 5.97026 # OF POINTS ALONG THE PATH = 62 # 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 0.744670 -1.193301 -0.241441 2 1 0 1.222732 -2.103818 0.103371 3 1 0 0.760176 -1.200243 -1.325256 4 6 0 1.474336 0.015795 0.286627 5 6 0 1.500082 1.180003 -0.327115 6 1 0 1.933374 -0.089373 1.254341 7 1 0 1.978276 2.039538 0.103886 8 1 0 1.039085 1.324399 -1.284803 9 6 0 -0.744659 -1.193308 0.241441 10 1 0 -1.222714 -2.103829 -0.103371 11 1 0 -0.760166 -1.200250 1.325256 12 6 0 -1.474336 0.015782 -0.286627 13 6 0 -1.500092 1.179989 0.327115 14 1 0 -1.933373 -0.089390 -1.254341 15 1 0 -1.978293 2.039521 -0.103886 16 1 0 -1.039097 1.324390 1.284803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084657 0.000000 3 H 1.083948 1.752536 0.000000 4 C 1.507707 2.142346 2.141714 0.000000 5 C 2.492099 3.323510 2.685017 1.316329 0.000000 6 H 2.206590 2.426465 3.043804 1.076218 2.073658 7 H 3.477396 4.211680 3.744649 2.093535 1.073887 8 H 2.741185 3.703164 2.540323 2.090761 1.072630 9 C 1.565655 2.172262 2.172353 2.527432 3.315829 10 H 2.172262 2.454170 2.498264 3.452388 4.271677 11 H 2.172353 2.498264 3.055594 2.747819 3.674867 12 C 2.527432 3.452388 2.747819 3.003879 3.194403 13 C 3.315829 4.271677 3.674867 3.194403 3.070678 14 H 3.068631 3.982751 2.914486 3.741407 3.776204 15 H 4.229017 5.239922 4.414412 4.021022 3.589944 16 H 3.442385 4.273671 4.052600 3.004350 3.011072 6 7 8 9 10 6 H 0.000000 7 H 2.420294 0.000000 8 H 3.040683 1.822625 0.000000 9 C 3.068631 4.229017 3.442385 0.000000 10 H 3.982751 5.239922 4.273671 1.084657 0.000000 11 H 2.914486 4.414412 4.052600 1.083948 1.752536 12 C 3.741407 4.021022 3.004350 1.507707 2.142346 13 C 3.776204 3.589944 3.011072 2.492099 3.323510 14 H 4.609253 4.655976 3.291691 2.206590 2.426465 15 H 4.655976 3.962021 3.318213 3.477396 4.211680 16 H 3.291691 3.318213 3.304802 2.741185 3.703164 11 12 13 14 15 11 H 0.000000 12 C 2.141714 0.000000 13 C 2.685017 1.316329 0.000000 14 H 3.043804 1.076218 2.073658 0.000000 15 H 3.744649 2.093535 1.073887 2.420294 0.000000 16 H 2.540323 2.090761 1.072630 3.040683 1.822625 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): 4.7155717 3.2132197 2.1706041 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 225.7496500662 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) = -231.685156421 A.U. after 10 cycles Convg = 0.4778D-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. 23 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= 9.70D-15 1.54D-08. Inverted reduced A of dimension 314 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 -0.000472389 0.001115173 -0.001129603 2 1 -0.000057311 0.000049547 -0.000296254 3 1 -0.000168917 0.000248369 -0.000063157 4 6 0.001708779 -0.000402264 -0.000268137 5 6 0.006058805 -0.000668332 -0.000080015 6 1 0.000053293 -0.000171241 -0.000012632 7 1 0.000697107 -0.000247982 -0.000000245 8 1 0.000612011 0.000076767 -0.000014946 9 6 0.000472379 0.001115177 0.001129603 10 1 0.000057311 0.000049547 0.000296254 11 1 0.000168914 0.000248370 0.000063157 12 6 -0.001708776 -0.000402279 0.000268138 13 6 -0.006058799 -0.000668385 0.000080015 14 1 -0.000053292 -0.000171241 0.000012632 15 1 -0.000697105 -0.000247988 0.000000245 16 1 -0.000612011 0.000076761 0.000014946 ------------------------------------------------------------------- Cartesian Forces: Max 0.006058805 RMS 0.001357184 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 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: 2 CHANGE IN THE REACTION COORDINATE = 0.31434 NET REACTION COORDINATE UP TO THIS POINT = 6.28460 # OF POINTS ALONG THE PATH = 63 # 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 0.742365 -1.188085 -0.246759 2 1 0 1.220464 -2.102712 0.087306 3 1 0 0.750597 -1.186500 -1.330726 4 6 0 1.481789 0.013415 0.285612 5 6 0 1.527319 1.177217 -0.327644 6 1 0 1.935919 -0.098798 1.254921 7 1 0 2.016732 2.029253 0.105533 8 1 0 1.071546 1.328657 -1.286967 9 6 0 -0.742355 -1.188092 0.246759 10 1 0 -1.220446 -2.102723 -0.087306 11 1 0 -0.750587 -1.186506 1.330726 12 6 0 -1.481789 0.013402 -0.285612 13 6 0 -1.527329 1.177203 0.327644 14 1 0 -1.935918 -0.098814 -1.254921 15 1 0 -2.016750 2.029235 -0.105533 16 1 0 -1.071558 1.328647 1.286967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084768 0.000000 3 H 1.084000 1.752437 0.000000 4 C 1.507902 2.141404 2.141725 0.000000 5 C 2.493461 3.320283 2.682653 1.316279 0.000000 6 H 2.205937 2.427112 3.045267 1.076284 2.073567 7 H 3.478417 4.208029 3.742593 2.093369 1.073840 8 H 2.743061 3.699337 2.535929 2.090733 1.072830 9 C 1.564594 2.171317 2.171950 2.528229 3.328069 10 H 2.171317 2.447148 2.504110 3.452417 4.285555 11 H 2.171950 2.504110 3.055631 2.741455 3.677802 12 C 2.528229 3.452417 2.741455 3.018127 3.226602 13 C 3.328069 4.285555 3.677802 3.226602 3.124144 14 H 3.062042 3.972396 2.899340 3.750541 3.805536 15 H 4.240732 5.252593 4.415910 4.056636 3.651807 16 H 3.460719 4.297299 4.061838 3.041731 3.063341 6 7 8 9 10 6 H 0.000000 7 H 2.419963 0.000000 8 H 3.040718 1.822983 0.000000 9 C 3.062042 4.240732 3.460719 0.000000 10 H 3.972396 5.252593 4.297299 1.084768 0.000000 11 H 2.899340 4.415910 4.061838 1.084000 1.752437 12 C 3.750541 4.056636 3.041731 1.507902 2.141404 13 C 3.805537 3.651807 3.063341 2.493461 3.320283 14 H 4.614155 4.690730 3.329195 2.205937 2.427112 15 H 4.690730 4.039001 3.379966 3.478417 4.208029 16 H 3.329195 3.379966 3.349333 2.743061 3.699337 11 12 13 14 15 11 H 0.000000 12 C 2.141725 0.000000 13 C 2.682653 1.316279 0.000000 14 H 3.045267 1.076284 2.073567 0.000000 15 H 3.742593 2.093369 1.073840 2.419963 0.000000 16 H 2.535929 2.090733 1.072830 3.040718 1.822983 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): 4.7387327 3.1541126 2.1494681 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 225.3010152018 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) = -231.686061997 A.U. after 9 cycles Convg = 0.8037D-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. 23 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= 9.46D-15 1.47D-08. Inverted reduced A of dimension 314 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 -0.000438080 0.001015899 -0.001099198 2 1 -0.000055902 0.000054422 -0.000285714 3 1 -0.000161231 0.000233793 -0.000050521 4 6 0.001440716 -0.000348108 -0.000274719 5 6 0.005277892 -0.000645687 -0.000017080 6 1 0.000019205 -0.000147458 -0.000011469 7 1 0.000590552 -0.000222516 0.000017697 8 1 0.000559355 0.000059686 -0.000010468 9 6 0.000438071 0.001015902 0.001099198 10 1 0.000055901 0.000054423 0.000285714 11 1 0.000161229 0.000233795 0.000050521 12 6 -0.001440713 -0.000348121 0.000274719 13 6 -0.005277886 -0.000645732 0.000017080 14 1 -0.000019204 -0.000147458 0.000011469 15 1 -0.000590550 -0.000222521 -0.000017697 16 1 -0.000559355 0.000059681 0.000010468 ------------------------------------------------------------------- Cartesian Forces: Max 0.005277892 RMS 0.001188244 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 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: 2 CHANGE IN THE REACTION COORDINATE = 0.31434 NET REACTION COORDINATE UP TO THIS POINT = 6.59894 # OF POINTS ALONG THE PATH = 64 # 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 0.739929 -1.182661 -0.252543 2 1 0 1.218161 -2.101462 0.070016 3 1 0 0.740261 -1.171904 -1.336536 4 6 0 1.488903 0.010991 0.284457 5 6 0 1.554365 1.174221 -0.327972 6 1 0 1.936955 -0.108130 1.255844 7 1 0 2.054004 2.018744 0.108129 8 1 0 1.105107 1.332606 -1.289453 9 6 0 -0.739919 -1.182667 0.252543 10 1 0 -1.218143 -2.101473 -0.070016 11 1 0 -0.740251 -1.171911 1.336536 12 6 0 -1.488903 0.010978 -0.284457 13 6 0 -1.554375 1.174207 0.327972 14 1 0 -1.936954 -0.108147 -1.255844 15 1 0 -2.054022 2.018726 -0.108129 16 1 0 -1.105119 1.332596 1.289453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084871 0.000000 3 H 1.084046 1.752385 0.000000 4 C 1.508023 2.140501 2.141803 0.000000 5 C 2.494772 3.316855 2.680349 1.316229 0.000000 6 H 2.205157 2.428214 3.046986 1.076353 2.073469 7 H 3.479349 4.204306 3.740751 2.093205 1.073798 8 H 2.745014 3.695099 2.531383 2.090731 1.073016 9 C 1.563670 2.170617 2.171686 2.528534 3.340009 10 H 2.170617 2.440325 2.510681 3.451992 4.299245 11 H 2.171686 2.510681 3.055688 2.734091 3.679699 12 C 2.528534 3.451992 2.734091 3.031664 3.258298 13 C 3.340009 4.299245 3.679699 3.258298 3.177189 14 H 3.053997 3.960551 2.881939 3.758087 3.833370 15 H 4.251576 5.264492 4.415555 4.091141 3.712409 16 H 3.479723 4.321737 4.071089 3.079871 3.116729 6 7 8 9 10 6 H 0.000000 7 H 2.419617 0.000000 8 H 3.040761 1.823301 0.000000 9 C 3.053997 4.251576 3.479723 0.000000 10 H 3.960551 5.264492 4.321737 1.084871 0.000000 11 H 2.881939 4.415555 4.071089 1.084046 1.752385 12 C 3.758087 4.091141 3.079871 1.508023 2.140501 13 C 3.833370 3.712409 3.116729 2.494772 3.316855 14 H 4.616899 4.723541 3.366161 2.205157 2.428214 15 H 4.723541 4.113714 3.441858 3.479349 4.204306 16 H 3.366161 3.441858 3.396447 2.745014 3.695099 11 12 13 14 15 11 H 0.000000 12 C 2.141803 0.000000 13 C 2.680349 1.316229 0.000000 14 H 3.046986 1.076353 2.073469 0.000000 15 H 3.740751 2.093205 1.073798 2.419617 0.000000 16 H 2.531383 2.090731 1.073016 3.040761 1.823301 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): 4.7631289 3.0972280 2.1290981 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 224.8751616540 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) = -231.686856492 A.U. after 9 cycles Convg = 0.6168D-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. 21 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= 9.28D-15 1.42D-08. Inverted reduced A of dimension 312 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 -0.000401660 0.000916984 -0.001036998 2 1 -0.000055116 0.000059182 -0.000268521 3 1 -0.000149516 0.000215870 -0.000035971 4 6 0.001207718 -0.000288355 -0.000273637 5 6 0.004589403 -0.000622901 0.000018107 6 1 -0.000006419 -0.000124083 -0.000012797 7 1 0.000500346 -0.000200156 0.000027583 8 1 0.000508410 0.000043486 -0.000004862 9 6 0.000401651 0.000916987 0.001036998 10 1 0.000055116 0.000059183 0.000268521 11 1 0.000149514 0.000215872 0.000035971 12 6 -0.001207715 -0.000288366 0.000273638 13 6 -0.004589397 -0.000622941 -0.000018107 14 1 0.000006420 -0.000124083 0.000012796 15 1 -0.000500344 -0.000200160 -0.000027583 16 1 -0.000508410 0.000043482 0.000004862 ------------------------------------------------------------------- Cartesian Forces: Max 0.004589403 RMS 0.001038051 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 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: 2 CHANGE IN THE REACTION COORDINATE = 0.31435 NET REACTION COORDINATE UP TO THIS POINT = 6.91329 # OF POINTS ALONG THE PATH = 65 # 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 0.737386 -1.177052 -0.258653 2 1 0 1.215789 -2.100019 0.051857 3 1 0 0.729395 -1.156658 -1.342519 4 6 0 1.495680 0.008576 0.283184 5 6 0 1.581255 1.170994 -0.328194 6 1 0 1.936625 -0.117225 1.257057 7 1 0 2.090278 2.008011 0.111419 8 1 0 1.139655 1.336141 -1.292273 9 6 0 -0.737375 -1.177058 0.258653 10 1 0 -1.215771 -2.100029 -0.051857 11 1 0 -0.729385 -1.156665 1.342519 12 6 0 -1.495680 0.008563 -0.283184 13 6 0 -1.581265 1.170980 0.328194 14 1 0 -1.936624 -0.117242 -1.257057 15 1 0 -2.090296 2.007993 -0.111419 16 1 0 -1.139667 1.336131 1.292273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084967 0.000000 3 H 1.084088 1.752368 0.000000 4 C 1.508082 2.139631 2.141932 0.000000 5 C 2.496051 3.313235 2.678149 1.316177 0.000000 6 H 2.204265 2.429729 3.048872 1.076423 2.073358 7 H 3.480215 4.200498 3.739127 2.093034 1.073761 8 H 2.747058 3.690484 2.526833 2.090752 1.073187 9 C 1.562858 2.170132 2.171540 2.528412 3.351684 10 H 2.170132 2.433771 2.517822 3.451150 4.312691 11 H 2.171540 2.517822 3.055728 2.725967 3.680806 12 C 2.528412 3.451150 2.725967 3.044505 3.289499 13 C 3.351684 4.312691 3.680807 3.289499 3.229920 14 H 3.044722 3.947451 2.862752 3.764157 3.859768 15 H 4.261686 5.275662 4.413761 4.124634 3.771981 16 H 3.499255 4.346715 4.080383 3.118609 3.171215 6 7 8 9 10 6 H 0.000000 7 H 2.419240 0.000000 8 H 3.040808 1.823580 0.000000 9 C 3.044722 4.261686 3.499255 0.000000 10 H 3.947451 5.275662 4.346715 1.084967 0.000000 11 H 2.862752 4.413761 4.080383 1.084088 1.752368 12 C 3.764157 4.124634 3.118609 1.508082 2.139631 13 C 3.859768 3.771981 3.171215 2.496051 3.313235 14 H 4.617664 4.754510 3.402507 2.204265 2.429729 15 H 4.754510 4.186509 3.504053 3.480215 4.200498 16 H 3.402507 3.504053 3.446040 2.747058 3.690484 11 12 13 14 15 11 H 0.000000 12 C 2.141932 0.000000 13 C 2.678149 1.316177 0.000000 14 H 3.048872 1.076423 2.073358 0.000000 15 H 3.739127 2.093034 1.073761 2.419240 0.000000 16 H 2.526833 2.090752 1.073187 3.040808 1.823580 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): 4.7887932 3.0423539 2.1094111 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 224.4700760676 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) = -231.687551376 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. 21 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= 9.13D-15 1.45D-08. Inverted reduced A of dimension 312 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 -0.000360982 0.000820247 -0.000946593 2 1 -0.000054362 0.000063012 -0.000245176 3 1 -0.000134191 0.000195031 -0.000021021 4 6 0.001011001 -0.000224602 -0.000265122 5 6 0.003980264 -0.000600150 0.000030256 6 1 -0.000023994 -0.000101262 -0.000015701 7 1 0.000423737 -0.000180336 0.000030694 8 1 0.000458769 0.000028083 0.000001088 9 6 0.000360975 0.000820249 0.000946593 10 1 0.000054361 0.000063012 0.000245176 11 1 0.000134189 0.000195033 0.000021021 12 6 -0.001011000 -0.000224611 0.000265123 13 6 -0.003980258 -0.000600184 -0.000030256 14 1 0.000023995 -0.000101262 0.000015701 15 1 -0.000423736 -0.000180339 -0.000030694 16 1 -0.000458769 0.000028079 -0.000001088 ------------------------------------------------------------------- Cartesian Forces: Max 0.003980264 RMS 0.000903799 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 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: 2 CHANGE IN THE REACTION COORDINATE = 0.31436 NET REACTION COORDINATE UP TO THIS POINT = 7.22765 # OF POINTS ALONG THE PATH = 66 # 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 0.734777 -1.171279 -0.264919 2 1 0 1.213315 -2.098334 0.033266 3 1 0 0.718283 -1.141001 -1.348494 4 6 0 1.502161 0.006233 0.281824 5 6 0 1.608045 1.167507 -0.328428 6 1 0 1.935126 -0.125912 1.258511 7 1 0 2.125770 1.997048 0.115094 8 1 0 1.175086 1.339127 -1.295463 9 6 0 -0.734767 -1.171285 0.264919 10 1 0 -1.213297 -2.098345 -0.033266 11 1 0 -0.718273 -1.141007 1.348494 12 6 0 -1.502161 0.006220 -0.281824 13 6 0 -1.608056 1.167493 0.328428 14 1 0 -1.935125 -0.125929 -1.258511 15 1 0 -2.125788 1.997030 -0.115094 16 1 0 -1.175098 1.339117 1.295463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085055 0.000000 3 H 1.084123 1.752371 0.000000 4 C 1.508092 2.138789 2.142090 0.000000 5 C 2.497309 3.309434 2.676083 1.316121 0.000000 6 H 2.203286 2.431601 3.050834 1.076494 2.073232 7 H 3.481030 4.196598 3.737708 2.092853 1.073727 8 H 2.749188 3.685530 2.522403 2.090794 1.073343 9 C 1.562142 2.169817 2.171490 2.527980 3.363150 10 H 2.169817 2.427523 2.525337 3.449963 4.325838 11 H 2.171490 2.525337 3.055721 2.717401 3.681448 12 C 2.527980 3.449963 2.717401 3.056739 3.320262 13 C 3.363150 4.325838 3.681448 3.320262 3.282494 14 H 3.034527 3.933414 2.842365 3.768957 3.884853 15 H 4.271236 5.286173 4.411037 4.157262 3.830813 16 H 3.519162 4.371925 4.089790 3.157809 3.226819 6 7 8 9 10 6 H 0.000000 7 H 2.418824 0.000000 8 H 3.040853 1.823824 0.000000 9 C 3.034527 4.271236 3.519162 0.000000 10 H 3.933414 5.286173 4.371925 1.085055 0.000000 11 H 2.842365 4.411037 4.089790 1.084123 1.752371 12 C 3.768957 4.157262 3.157809 1.508092 2.138789 13 C 3.884853 3.830813 3.226819 2.497309 3.309434 14 H 4.616735 4.783795 3.438192 2.203286 2.431601 15 H 4.783795 4.257785 3.566774 3.481030 4.196598 16 H 3.438192 3.566774 3.498037 2.749188 3.685530 11 12 13 14 15 11 H 0.000000 12 C 2.142090 0.000000 13 C 2.676083 1.316121 0.000000 14 H 3.050834 1.076494 2.073232 0.000000 15 H 3.737708 2.092853 1.073727 2.418824 0.000000 16 H 2.522403 2.090794 1.073343 3.040853 1.823824 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): 4.8157987 2.9891920 2.0902823 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 224.0826239831 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) = -231.688156109 A.U. after 9 cycles Convg = 0.5083D-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= 9.02D-15 1.48D-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 -0.000315562 0.000726795 -0.000834006 2 1 -0.000052989 0.000065144 -0.000216773 3 1 -0.000116094 0.000171991 -0.000007216 4 6 0.000847480 -0.000158340 -0.000249788 5 6 0.003438583 -0.000577496 0.000024040 6 1 -0.000034694 -0.000079111 -0.000019159 7 1 0.000358226 -0.000162387 0.000028560 8 1 0.000410418 0.000013425 0.000006568 9 6 0.000315556 0.000726797 0.000834006 10 1 0.000052989 0.000065144 0.000216773 11 1 0.000116092 0.000171992 0.000007216 12 6 -0.000847479 -0.000158348 0.000249788 13 6 -0.003438577 -0.000577526 -0.000024040 14 1 0.000034695 -0.000079111 0.000019159 15 1 -0.000358224 -0.000162390 -0.000028560 16 1 -0.000410418 0.000013421 -0.000006568 ------------------------------------------------------------------- Cartesian Forces: Max 0.003438583 RMS 0.000783054 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 67 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: 2 CHANGE IN THE REACTION COORDINATE = 0.31437 NET REACTION COORDINATE UP TO THIS POINT = 7.54202 # OF POINTS ALONG THE PATH = 67 # 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 -1.165361 -0.271153 2 1 0 1.210718 -2.096368 0.014733 3 1 0 0.707246 -1.125198 -1.354274 4 6 0 1.508398 0.004035 0.280423 5 6 0 1.634810 1.163723 -0.328812 6 1 0 1.932653 -0.133991 1.260191 7 1 0 2.160695 1.985859 0.118808 8 1 0 1.211330 1.341391 -1.299102 9 6 0 -0.732151 -1.165368 0.271153 10 1 0 -1.210699 -2.096378 -0.014733 11 1 0 -0.707236 -1.125204 1.354274 12 6 0 -1.508398 0.004022 -0.280423 13 6 0 -1.634820 1.163709 0.328812 14 1 0 -1.932652 -0.134008 -1.260191 15 1 0 -2.160712 1.985840 -0.118808 16 1 0 -1.211342 1.341381 1.299102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085136 0.000000 3 H 1.084151 1.752380 0.000000 4 C 1.508068 2.137966 2.142253 0.000000 5 C 2.498546 3.305461 2.674155 1.316064 0.000000 6 H 2.202254 2.433779 3.052792 1.076563 2.073090 7 H 3.481805 4.192596 3.736463 2.092662 1.073697 8 H 2.751380 3.680265 2.518175 2.090854 1.073482 9 C 1.561508 2.169620 2.171518 2.527380 3.374482 10 H 2.169620 2.421596 2.532997 3.448528 4.338644 11 H 2.171518 2.532997 3.055649 2.708758 3.682003 12 C 2.527380 3.448528 2.708758 3.068487 3.350673 13 C 3.374482 4.338644 3.682003 3.350673 3.335109 14 H 3.023758 3.918808 2.821412 3.772714 3.908754 15 H 4.280420 5.296111 4.407960 4.189190 3.889212 16 H 3.539303 4.397055 4.099438 3.197372 3.283633 6 7 8 9 10 6 H 0.000000 7 H 2.418372 0.000000 8 H 3.040895 1.824034 0.000000 9 C 3.023758 4.280420 3.539303 0.000000 10 H 3.918808 5.296111 4.397055 1.085136 0.000000 11 H 2.821412 4.407960 4.099438 1.084151 1.752380 12 C 3.772714 4.189190 3.197372 1.508068 2.137966 13 C 3.908754 3.889212 3.283633 2.498546 3.305461 14 H 4.614424 4.811544 3.473174 2.202254 2.433779 15 H 4.811544 4.327935 3.630300 3.481805 4.192596 16 H 3.473174 3.630300 3.552465 2.751380 3.680265 11 12 13 14 15 11 H 0.000000 12 C 2.142253 0.000000 13 C 2.674155 1.316064 0.000000 14 H 3.052792 1.076563 2.073090 0.000000 15 H 3.736463 2.092662 1.073697 2.418372 0.000000 16 H 2.518175 2.090854 1.073482 3.040895 1.824034 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): 4.8442434 2.9374101 2.0715690 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 223.7090744266 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) = -231.688678691 A.U. after 9 cycles Convg = 0.5291D-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. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.29D-12 2.14D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.97D-15 1.52D-08. Inverted reduced A of dimension 313 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 -0.000266414 0.000637244 -0.000707029 2 1 -0.000050429 0.000065017 -0.000184900 3 1 -0.000096369 0.000147687 0.000004119 4 6 0.000711179 -0.000090902 -0.000228688 5 6 0.002954098 -0.000555137 0.000004149 6 1 -0.000040234 -0.000057705 -0.000022347 7 1 0.000301693 -0.000145632 0.000022843 8 1 0.000363726 -0.000000555 0.000011012 9 6 0.000266409 0.000637246 0.000707029 10 1 0.000050429 0.000065018 0.000184900 11 1 0.000096368 0.000147688 -0.000004119 12 6 -0.000711178 -0.000090909 0.000228688 13 6 -0.002954093 -0.000555163 -0.000004149 14 1 0.000040234 -0.000057705 0.000022347 15 1 -0.000301692 -0.000145634 -0.000022843 16 1 -0.000363726 -0.000000558 -0.000011012 ------------------------------------------------------------------- Cartesian Forces: Max 0.002954098 RMS 0.000673946 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 68 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: 2 CHANGE IN THE REACTION COORDINATE = 0.31436 NET REACTION COORDINATE UP TO THIS POINT = 7.85638 # OF POINTS ALONG THE PATH = 68 # 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 -1.159322 -0.277159 2 1 0 1.208001 -2.094085 -0.003223 3 1 0 0.696629 -1.109531 -1.359686 4 6 0 1.514434 0.002068 0.279038 5 6 0 1.661627 1.159597 -0.329510 6 1 0 1.929333 -0.141206 1.262128 7 1 0 2.195230 1.974460 0.122187 8 1 0 1.248378 1.342704 -1.303332 9 6 0 -0.729599 -1.159328 0.277159 10 1 0 -1.207983 -2.094096 0.003224 11 1 0 -0.696619 -1.109538 1.359686 12 6 0 -1.514434 0.002055 -0.279038 13 6 0 -1.661637 1.159582 0.329510 14 1 0 -1.929331 -0.141223 -1.262128 15 1 0 -2.195247 1.974441 -0.122187 16 1 0 -1.248389 1.342694 1.303332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085210 0.000000 3 H 1.084174 1.752381 0.000000 4 C 1.508023 2.137155 2.142400 0.000000 5 C 2.499757 3.301316 2.672345 1.316005 0.000000 6 H 2.201205 2.436221 3.054689 1.076631 2.072937 7 H 3.482544 4.188485 3.735339 2.092467 1.073669 8 H 2.753596 3.674702 2.514173 2.090930 1.073608 9 C 1.560947 2.169488 2.171605 2.526763 3.385768 10 H 2.169488 2.415993 2.540558 3.446960 4.351079 11 H 2.171605 2.540558 3.055508 2.700412 3.682890 12 C 2.526763 3.446960 2.700412 3.079853 3.380801 13 C 3.385768 4.351079 3.682890 3.380801 3.387978 14 H 3.012749 3.904019 2.800501 3.775612 3.931525 15 H 4.289437 5.305578 4.405138 4.220542 3.947459 16 H 3.559566 4.421808 4.109522 3.237229 3.341840 6 7 8 9 10 6 H 0.000000 7 H 2.417894 0.000000 8 H 3.040933 1.824212 0.000000 9 C 3.012749 4.289437 3.559566 0.000000 10 H 3.904019 5.305578 4.421808 1.085210 0.000000 11 H 2.800501 4.405138 4.109522 1.084174 1.752381 12 C 3.775612 4.220542 3.237229 1.508023 2.137155 13 C 3.931525 3.947459 3.341840 2.499757 3.301316 14 H 4.610982 4.837815 3.507360 2.201205 2.436221 15 H 4.837815 4.397273 3.694962 3.482544 4.188485 16 H 3.507360 3.694962 3.609508 2.753596 3.674702 11 12 13 14 15 11 H 0.000000 12 C 2.142400 0.000000 13 C 2.672345 1.316005 0.000000 14 H 3.054689 1.076631 2.072937 0.000000 15 H 3.735339 2.092467 1.073669 2.417894 0.000000 16 H 2.514173 2.090930 1.073608 3.040933 1.824212 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): 4.8742274 2.8867044 2.0531403 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 223.3457842402 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) = -231.689126278 A.U. after 9 cycles Convg = 0.6703D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.08D+01 2.42D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.83D-01 1.57D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.00D-03 1.94D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.20D-05 1.36D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.47D-07 7.43D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.49D-10 4.23D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.28D-12 2.16D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.93D-15 1.56D-08. Inverted reduced A of dimension 313 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 -0.000215608 0.000551933 -0.000574317 2 1 -0.000046311 0.000062358 -0.000151437 3 1 -0.000076316 0.000123136 0.000012077 4 6 0.000595052 -0.000023372 -0.000203377 5 6 0.002518604 -0.000533585 -0.000024686 6 1 -0.000042601 -0.000037045 -0.000024911 7 1 0.000252472 -0.000129451 0.000015219 8 1 0.000319394 -0.000013958 0.000014306 9 6 0.000215604 0.000551934 0.000574317 10 1 0.000046310 0.000062358 0.000151437 11 1 0.000076315 0.000123136 -0.000012077 12 6 -0.000595052 -0.000023377 0.000203378 13 6 -0.002518599 -0.000533607 0.000024686 14 1 0.000042601 -0.000037045 0.000024911 15 1 -0.000252471 -0.000129453 -0.000015219 16 1 -0.000319394 -0.000013961 -0.000014306 ------------------------------------------------------------------- Cartesian Forces: Max 0.002518604 RMS 0.000575279 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 69 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: 2 CHANGE IN THE REACTION COORDINATE = 0.31435 NET REACTION COORDINATE UP TO THIS POINT = 8.17074 # OF POINTS ALONG THE PATH = 69 # 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 -1.153195 -0.282737 2 1 0 1.205204 -2.091463 -0.020064 3 1 0 0.686786 -1.094305 -1.364574 4 6 0 1.520271 0.000437 0.277741 5 6 0 1.688562 1.155072 -0.330712 6 1 0 1.925157 -0.147228 1.264421 7 1 0 2.229474 1.962899 0.124850 8 1 0 1.286294 1.342767 -1.308377 9 6 0 -0.727188 -1.153201 0.282737 10 1 0 -1.205185 -2.091473 0.020064 11 1 0 -0.686777 -1.094311 1.364574 12 6 0 -1.520271 0.000424 -0.277741 13 6 0 -1.688572 1.155058 0.330712 14 1 0 -1.925156 -0.147244 -1.264421 15 1 0 -2.229491 1.962880 -0.124850 16 1 0 -1.286305 1.342756 1.308377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085280 0.000000 3 H 1.084191 1.752366 0.000000 4 C 1.507968 2.136353 2.142512 0.000000 5 C 2.500923 3.296988 2.670603 1.315948 0.000000 6 H 2.200176 2.438911 3.056490 1.076696 2.072779 7 H 3.483246 4.184254 3.734269 2.092272 1.073642 8 H 2.755784 3.668822 2.510356 2.091020 1.073721 9 C 1.560449 2.169369 2.171734 2.526259 3.397101 10 H 2.169369 2.410723 2.547768 3.445374 4.363127 11 H 2.171734 2.547768 3.055310 2.692720 3.684556 12 C 2.526259 3.445374 2.692720 3.090868 3.410664 13 C 3.397101 4.363127 3.684556 3.410664 3.441296 14 H 3.001770 3.889416 2.780143 3.777703 3.953074 15 H 4.298472 5.314678 4.403177 4.251350 4.005755 16 H 3.579890 4.445922 4.120318 3.277331 3.401716 6 7 8 9 10 6 H 0.000000 7 H 2.417409 0.000000 8 H 3.040973 1.824360 0.000000 9 C 3.001770 4.298472 3.579890 0.000000 10 H 3.889416 5.314678 4.445922 1.085280 0.000000 11 H 2.780143 4.403177 4.120318 1.084191 1.752366 12 C 3.777703 4.251350 3.277331 1.507968 2.136353 13 C 3.953074 4.005755 3.401716 2.500923 3.296988 14 H 4.606512 4.862481 3.540547 2.200176 2.438911 15 H 4.862481 4.465950 3.761119 3.483246 4.184254 16 H 3.540547 3.761119 3.669559 2.755784 3.668822 11 12 13 14 15 11 H 0.000000 12 C 2.142512 0.000000 13 C 2.670603 1.315948 0.000000 14 H 3.056490 1.076696 2.072779 0.000000 15 H 3.734269 2.092272 1.073642 2.417409 0.000000 16 H 2.510356 2.091020 1.073721 3.040973 1.824360 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): 4.9058233 2.8368598 2.0349081 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 222.9899162003 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) = -231.689505725 A.U. after 9 cycles Convg = 0.7981D-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. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.29D-12 2.17D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.92D-15 1.60D-08. Inverted reduced A of dimension 313 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 -0.000165848 0.000471149 -0.000444216 2 1 -0.000040517 0.000057159 -0.000118265 3 1 -0.000057210 0.000099298 0.000016243 4 6 0.000492758 0.000043588 -0.000175961 5 6 0.002126213 -0.000513741 -0.000057828 6 1 -0.000043702 -0.000017068 -0.000027150 7 1 0.000209400 -0.000113393 0.000007220 8 1 0.000278349 -0.000026978 0.000017049 9 6 0.000165844 0.000471150 0.000444216 10 1 0.000040517 0.000057159 0.000118265 11 1 0.000057209 0.000099298 -0.000016243 12 6 -0.000492758 0.000043584 0.000175962 13 6 -0.002126208 -0.000513759 0.000057828 14 1 0.000043702 -0.000017068 0.000027150 15 1 -0.000209399 -0.000113395 -0.000007220 16 1 -0.000278349 -0.000026981 -0.000017049 ------------------------------------------------------------------- Cartesian Forces: Max 0.002126213 RMS 0.000486528 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 70 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: 2 CHANGE IN THE REACTION COORDINATE = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 8.48507 # OF POINTS ALONG THE PATH = 70 # 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 0.725012 -1.147032 -0.287692 2 1 0 1.202406 -2.088487 -0.035232 3 1 0 0.678074 -1.079851 -1.368797 4 6 0 1.525846 -0.000724 0.276615 5 6 0 1.715648 1.150086 -0.332636 6 1 0 1.919932 -0.151626 1.267240 7 1 0 2.263407 1.951264 0.126408 8 1 0 1.325225 1.341194 -1.314548 9 6 0 -0.725002 -1.147038 0.287692 10 1 0 -1.202388 -2.088498 0.035232 11 1 0 -0.678064 -1.079857 1.368797 12 6 0 -1.525846 -0.000738 -0.276615 13 6 0 -1.715658 1.150071 0.332636 14 1 0 -1.919930 -0.151642 -1.267240 15 1 0 -2.263424 1.951244 -0.126408 16 1 0 -1.325236 1.341183 1.314548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085348 0.000000 3 H 1.084206 1.752332 0.000000 4 C 1.507912 2.135560 2.142572 0.000000 5 C 2.502025 3.292450 2.668859 1.315894 0.000000 6 H 2.199200 2.441866 3.058187 1.076760 2.072629 7 H 3.483902 4.179886 3.733173 2.092085 1.073615 8 H 2.757890 3.662574 2.506633 2.091123 1.073827 9 C 1.560003 2.169219 2.171887 2.525960 3.408571 10 H 2.169219 2.405826 2.554369 3.443882 4.374778 11 H 2.171887 2.554369 3.055083 2.686002 3.687463 12 C 2.525960 3.443882 2.686002 3.101433 3.440177 13 C 3.408571 4.374779 3.687463 3.440177 3.495204 14 H 2.990992 3.875332 2.760708 3.778841 3.973086 15 H 4.307677 5.323507 4.402668 4.281493 4.064161 16 H 3.600264 4.469174 4.132190 3.317633 3.463627 6 7 8 9 10 6 H 0.000000 7 H 2.416944 0.000000 8 H 3.041023 1.824480 0.000000 9 C 2.990992 4.307677 3.600264 0.000000 10 H 3.875332 5.323507 4.469174 1.085348 0.000000 11 H 2.760708 4.402668 4.132190 1.084206 1.752332 12 C 3.778841 4.281493 3.317633 1.507912 2.135560 13 C 3.973086 4.064161 3.463627 2.502025 3.292450 14 H 4.600883 4.885160 3.572370 2.199200 2.441866 15 H 4.885160 4.533886 3.829130 3.483902 4.179886 16 H 3.572370 3.829130 3.733241 2.757890 3.662574 11 12 13 14 15 11 H 0.000000 12 C 2.142572 0.000000 13 C 2.668859 1.315894 0.000000 14 H 3.058187 1.076760 2.072629 0.000000 15 H 3.733173 2.092085 1.073615 2.416944 0.000000 16 H 2.506633 2.091123 1.073827 3.041023 1.824480 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): 4.9390379 2.7878049 2.0168539 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 222.6400841967 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) = -231.689824008 A.U. after 9 cycles Convg = 0.9699D-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. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.31D-12 2.17D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.86D-15 1.63D-08. Inverted reduced A of dimension 314 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 -0.000119816 0.000395299 -0.000323770 2 1 -0.000033217 0.000049669 -0.000087034 3 1 -0.000040109 0.000076968 0.000016712 4 6 0.000400259 0.000109719 -0.000148855 5 6 0.001773357 -0.000497000 -0.000090928 6 1 -0.000045084 0.000002405 -0.000030220 7 1 0.000171878 -0.000097138 0.000000108 8 1 0.000241584 -0.000039912 0.000020664 9 6 0.000119813 0.000395300 0.000323770 10 1 0.000033216 0.000049670 0.000087034 11 1 0.000040108 0.000076968 -0.000016712 12 6 -0.000400260 0.000109715 0.000148855 13 6 -0.001773352 -0.000497015 0.000090928 14 1 0.000045084 0.000002405 0.000030220 15 1 -0.000171878 -0.000097139 -0.000000108 16 1 -0.000241584 -0.000039914 -0.000020664 ------------------------------------------------------------------- Cartesian Forces: Max 0.001773357 RMS 0.000407798 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 71 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: 2 CHANGE IN THE REACTION COORDINATE = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 8.79937 # OF POINTS ALONG THE PATH = 71 # 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 0.723134 -1.140915 -0.291828 2 1 0 1.199737 -2.085159 -0.048146 3 1 0 0.670848 -1.066557 -1.372233 4 6 0 1.531011 -0.001255 0.275751 5 6 0 1.742860 1.144571 -0.335520 6 1 0 1.913257 -0.153852 1.270816 7 1 0 2.296860 1.939696 0.126485 8 1 0 1.365375 1.337513 -1.322232 9 6 0 -0.723125 -1.140921 0.291828 10 1 0 -1.199718 -2.085169 0.048146 11 1 0 -0.670838 -1.066563 1.372233 12 6 0 -1.531011 -0.001268 -0.275751 13 6 0 -1.742870 1.144556 0.335520 14 1 0 -1.913255 -0.153869 -1.270816 15 1 0 -2.296877 1.939676 -0.126485 16 1 0 -1.365387 1.337502 1.322232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085416 0.000000 3 H 1.084222 1.752278 0.000000 4 C 1.507858 2.134785 2.142569 0.000000 5 C 2.503037 3.287662 2.667034 1.315846 0.000000 6 H 2.198304 2.445141 3.059790 1.076825 2.072499 7 H 3.484503 4.175360 3.731974 2.091912 1.073587 8 H 2.759857 3.655874 2.502883 2.091241 1.073928 9 C 1.559590 2.169000 2.172047 2.525910 3.420251 10 H 2.169000 2.401386 2.560090 3.442584 4.386022 11 H 2.172047 2.560090 3.054867 2.680540 3.692082 12 C 2.525910 3.442584 2.680540 3.111291 3.469114 13 C 3.420251 4.386022 3.692082 3.469114 3.549733 14 H 2.980475 3.862062 2.742421 3.778642 3.990977 15 H 4.317157 5.332142 4.404170 4.310653 4.122542 16 H 3.620726 4.491369 4.145587 3.358052 3.527968 6 7 8 9 10 6 H 0.000000 7 H 2.416524 0.000000 8 H 3.041093 1.824574 0.000000 9 C 2.980475 4.317157 3.620726 0.000000 10 H 3.862062 5.332142 4.491369 1.085416 0.000000 11 H 2.742421 4.404170 4.145587 1.084222 1.752278 12 C 3.778642 4.310653 3.358052 1.507858 2.134785 13 C 3.990977 4.122542 3.527968 2.503037 3.287662 14 H 4.593701 4.905154 3.602261 2.198304 2.445141 15 H 4.905154 4.600697 3.899295 3.484503 4.175360 16 H 3.602261 3.899295 3.801349 2.759857 3.655874 11 12 13 14 15 11 H 0.000000 12 C 2.142569 0.000000 13 C 2.667034 1.315846 0.000000 14 H 3.059790 1.076825 2.072499 0.000000 15 H 3.731974 2.091912 1.073587 2.416524 0.000000 16 H 2.502883 2.091241 1.073928 3.041093 1.824574 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): 4.9737669 2.7396549 1.9990483 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 222.2968192388 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) = -231.690088505 A.U. after 10 cycles Convg = 0.1964D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.05D+01 2.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.63D-01 1.46D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.79D-03 1.96D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.94D-05 1.29D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.41D-07 7.02D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.29D-10 3.97D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.34D-12 2.17D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.87D-15 1.64D-08. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 55.04 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000079741 0.000325055 -0.000217999 2 1 -0.000024864 0.000040380 -0.000059004 3 1 -0.000025721 0.000056753 0.000014093 4 6 0.000316701 0.000175029 -0.000124447 5 6 0.001458537 -0.000485077 -0.000120271 6 1 -0.000047769 0.000021631 -0.000036243 7 1 0.000139774 -0.000080578 -0.000005311 8 1 0.000210047 -0.000053184 0.000027562 9 6 0.000079738 0.000325056 0.000217999 10 1 0.000024864 0.000040380 0.000059004 11 1 0.000025720 0.000056754 -0.000014093 12 6 -0.000316703 0.000175026 0.000124447 13 6 -0.001458532 -0.000485090 0.000120271 14 1 0.000047768 0.000021631 0.000036242 15 1 -0.000139773 -0.000080580 0.000005311 16 1 -0.000210047 -0.000053186 -0.000027562 ------------------------------------------------------------------- Cartesian Forces: Max 0.001458537 RMS 0.000339773 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 72 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: 2 CHANGE IN THE REACTION COORDINATE = 0.31424 NET REACTION COORDINATE UP TO THIS POINT = 9.11361 # OF POINTS ALONG THE PATH = 72 # 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 0.721650 -1.134962 -0.294951 2 1 0 1.197366 -2.081493 -0.058191 3 1 0 0.665458 -1.054875 -1.374769 4 6 0 1.535540 -0.000966 0.275238 5 6 0 1.770080 1.138470 -0.339598 6 1 0 1.904573 -0.153259 1.275397 7 1 0 2.329487 1.928400 0.124730 8 1 0 1.406936 1.331192 -1.331832 9 6 0 -0.721641 -1.134968 0.294951 10 1 0 -1.197348 -2.081504 0.058191 11 1 0 -0.665449 -1.054881 1.374769 12 6 0 -1.535540 -0.000979 -0.275238 13 6 0 -1.770090 1.138455 0.339598 14 1 0 -1.904572 -0.153276 -1.275397 15 1 0 -2.329503 1.928380 -0.124730 16 1 0 -1.406947 1.331179 1.331832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085487 0.000000 3 H 1.084240 1.752212 0.000000 4 C 1.507806 2.134041 2.142496 0.000000 5 C 2.503935 3.282584 2.665058 1.315806 0.000000 6 H 2.197507 2.448813 3.061322 1.076892 2.072405 7 H 3.485033 4.170659 3.730606 2.091759 1.073557 8 H 2.761639 3.648629 2.498989 2.091376 1.074031 9 C 1.559190 2.168687 2.172192 2.526107 3.432178 10 H 2.168687 2.397540 2.564641 3.441573 4.396828 11 H 2.172192 2.564641 3.054712 2.676576 3.698870 12 C 2.526107 3.441573 2.676576 3.120025 3.497086 13 C 3.432178 4.396828 3.698870 3.497086 3.604734 14 H 2.970189 3.849887 2.725400 3.776511 4.005919 15 H 4.326959 5.340629 4.408196 4.338307 4.180515 16 H 3.641319 4.512311 4.160986 3.398416 3.595040 6 7 8 9 10 6 H 0.000000 7 H 2.416173 0.000000 8 H 3.041197 1.824645 0.000000 9 C 2.970189 4.326959 3.641319 0.000000 10 H 3.849887 5.340629 4.512311 1.085487 0.000000 11 H 2.725400 4.408196 4.160986 1.084240 1.752212 12 C 3.776511 4.338307 3.398416 1.507806 2.134041 13 C 4.005919 4.180515 3.595040 2.503935 3.282584 14 H 4.584336 4.921482 3.629450 2.197507 2.448813 15 H 4.921482 4.665664 3.971738 3.485033 4.170659 16 H 3.629450 3.971738 3.874666 2.761639 3.648629 11 12 13 14 15 11 H 0.000000 12 C 2.142496 0.000000 13 C 2.665058 1.315806 0.000000 14 H 3.061322 1.076892 2.072405 0.000000 15 H 3.730606 2.091759 1.073557 2.416173 0.000000 16 H 2.498989 2.091376 1.074031 3.041197 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): 5.0097479 2.6927399 1.9816588 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 221.9627784149 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) = -231.690307119 A.U. after 10 cycles Convg = 0.2029D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.03D+01 2.40D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.55D-01 1.42D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.70D-03 1.96D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.85D-05 1.27D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.38D-07 6.94D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.24D-10 3.86D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.37D-12 2.17D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.91D-15 1.64D-08. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 55.12 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000047015 0.000261326 -0.000129808 2 1 -0.000016260 0.000030160 -0.000035060 3 1 -0.000014324 0.000039119 0.000009585 4 6 0.000244180 0.000239121 -0.000104576 5 6 0.001181868 -0.000479400 -0.000143192 6 1 -0.000052323 0.000040839 -0.000048190 7 1 0.000113127 -0.000063904 -0.000008845 8 1 0.000184570 -0.000067254 0.000040954 9 6 0.000047013 0.000261326 0.000129808 10 1 0.000016260 0.000030161 0.000035060 11 1 0.000014324 0.000039119 -0.000009585 12 6 -0.000244183 0.000239119 0.000104576 13 6 -0.001181864 -0.000479410 0.000143192 14 1 0.000052323 0.000040839 0.000048189 15 1 -0.000113126 -0.000063905 0.000008845 16 1 -0.000184570 -0.000067255 -0.000040954 ------------------------------------------------------------------- Cartesian Forces: Max 0.001181868 RMS 0.000283609 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 73 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: 2 CHANGE IN THE REACTION COORDINATE = 0.31416 NET REACTION COORDINATE UP TO THIS POINT = 9.42777 # OF POINTS ALONG THE PATH = 73 # 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 0.720635 -1.129325 -0.296888 2 1 0 1.195486 -2.077531 -0.064781 3 1 0 0.662212 -1.045298 -1.376314 4 6 0 1.539161 0.000334 0.275140 5 6 0 1.797074 1.131755 -0.345049 6 1 0 1.893292 -0.149191 1.281168 7 1 0 2.360785 1.917635 0.120873 8 1 0 1.449958 1.321724 -1.343647 9 6 0 -0.720625 -1.129332 0.296888 10 1 0 -1.195468 -2.077541 0.064781 11 1 0 -0.662203 -1.045303 1.376314 12 6 0 -1.539161 0.000321 -0.275140 13 6 0 -1.797084 1.131739 0.345049 14 1 0 -1.893290 -0.149208 -1.281168 15 1 0 -2.360802 1.917614 -0.120873 16 1 0 -1.449970 1.321711 1.343647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085565 0.000000 3 H 1.084267 1.752143 0.000000 4 C 1.507758 2.133350 2.142356 0.000000 5 C 2.504700 3.277190 2.662889 1.315776 0.000000 6 H 2.196827 2.452959 3.062805 1.076967 2.072356 7 H 3.485482 4.165782 3.729033 2.091627 1.073527 8 H 2.763197 3.640767 2.494875 2.091530 1.074140 9 C 1.558782 2.168264 2.172305 2.526510 3.444329 10 H 2.168264 2.394462 2.567734 3.440932 4.407136 11 H 2.172305 2.567734 3.054675 2.674313 3.708196 12 C 2.526510 3.440932 2.674313 3.127120 3.523563 13 C 3.444329 4.407136 3.708196 3.523563 3.659809 14 H 2.960075 3.839084 2.709728 3.771761 4.016961 15 H 4.337058 5.348973 4.415155 4.363772 4.237424 16 H 3.662030 4.531772 4.178784 3.438408 3.664842 6 7 8 9 10 6 H 0.000000 7 H 2.415906 0.000000 8 H 3.041346 1.824701 0.000000 9 C 2.960075 4.337058 3.662030 0.000000 10 H 3.839084 5.348973 4.531772 1.085565 0.000000 11 H 2.709728 4.415155 4.178784 1.084267 1.752143 12 C 3.771761 4.363772 3.438408 1.507758 2.133350 13 C 4.016961 4.237424 3.664842 2.504700 3.277190 14 H 4.572064 4.933023 3.653061 2.196827 2.452959 15 H 4.933023 4.727772 4.046252 3.485482 4.165782 16 H 3.653061 4.046252 3.953623 2.763197 3.640767 11 12 13 14 15 11 H 0.000000 12 C 2.142356 0.000000 13 C 2.662889 1.315776 0.000000 14 H 3.062805 1.076967 2.072356 0.000000 15 H 3.729033 2.091627 1.073527 2.415906 0.000000 16 H 2.494875 2.091530 1.074140 3.041346 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): 5.0465372 2.6475957 1.9649360 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 221.6425350187 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) = -231.690488191 A.U. after 10 cycles Convg = 0.1987D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.02D+01 2.39D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.46D-01 1.39D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.59D-03 1.96D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.74D-05 1.23D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.35D-07 6.82D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.20D-10 3.76D-06. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.40D-12 2.18D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.94D-15 1.63D-08. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 55.19 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000022069 0.000204990 -0.000060309 2 1 -0.000008571 0.000020463 -0.000015832 3 1 -0.000005748 0.000024443 0.000005121 4 6 0.000186164 0.000300301 -0.000090002 5 6 0.000944466 -0.000480050 -0.000158487 6 1 -0.000058872 0.000059906 -0.000069159 7 1 0.000091789 -0.000047803 -0.000011064 8 1 0.000165634 -0.000082244 0.000064049 9 6 0.000022067 0.000204990 0.000060309 10 1 0.000008571 0.000020463 0.000015832 11 1 0.000005748 0.000024443 -0.000005120 12 6 -0.000186167 0.000300299 0.000090002 13 6 -0.000944462 -0.000480058 0.000158487 14 1 0.000058871 0.000059906 0.000069159 15 1 -0.000091789 -0.000047804 0.000011064 16 1 -0.000165634 -0.000082245 -0.000064049 ------------------------------------------------------------------- Cartesian Forces: Max 0.000944466 RMS 0.000240575 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 74 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: 2 CHANGE IN THE REACTION COORDINATE = 0.31408 NET REACTION COORDINATE UP TO THIS POINT = 9.74185 # OF POINTS ALONG THE PATH = 74 # 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 0.720133 -1.124160 -0.297535 2 1 0 1.194259 -2.073334 -0.067504 3 1 0 0.661290 -1.038246 -1.376827 4 6 0 1.541635 0.002781 0.275474 5 6 0 1.823509 1.124448 -0.351916 6 1 0 1.879011 -0.141173 1.288137 7 1 0 2.390199 1.907663 0.114811 8 1 0 1.494243 1.308795 -1.357711 9 6 0 -0.720123 -1.124166 0.297535 10 1 0 -1.194241 -2.073344 0.067504 11 1 0 -0.661281 -1.038252 1.376827 12 6 0 -1.541635 0.002768 -0.275474 13 6 0 -1.823519 1.124432 0.351916 14 1 0 -1.879010 -0.141190 -1.288137 15 1 0 -2.390216 1.907643 -0.114811 16 1 0 -1.494255 1.308782 1.357711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085653 0.000000 3 H 1.084304 1.752082 0.000000 4 C 1.507713 2.132735 2.142158 0.000000 5 C 2.505320 3.271491 2.660533 1.315754 0.000000 6 H 2.196273 2.457619 3.064248 1.077048 2.072354 7 H 3.485843 4.160751 3.727263 2.091519 1.073499 8 H 2.764505 3.632275 2.490537 2.091701 1.074255 9 C 1.558347 2.167726 2.172366 2.527063 3.456604 10 H 2.167726 2.392313 2.569148 3.440722 4.416854 11 H 2.172366 2.569148 3.054800 2.673867 3.720215 12 C 2.527063 3.440722 2.673867 3.132107 3.547985 13 C 3.456604 4.416854 3.720215 3.547985 3.714322 14 H 2.950096 3.829897 2.695496 3.763830 4.023306 15 H 4.347353 5.357133 4.425227 4.386373 4.292445 16 H 3.682738 4.549512 4.199121 3.477571 3.736892 6 7 8 9 10 6 H 0.000000 7 H 2.415727 0.000000 8 H 3.041541 1.824748 0.000000 9 C 2.950096 4.347353 3.682738 0.000000 10 H 3.829897 5.357133 4.549512 1.085653 0.000000 11 H 2.695496 4.425226 4.199121 1.084304 1.752082 12 C 3.763830 4.386373 3.477571 1.507713 2.132735 13 C 4.023306 4.292445 3.736892 2.505320 3.271491 14 H 4.556305 4.938847 3.672347 2.196273 2.457619 15 H 4.938847 4.785927 4.122189 3.485843 4.160751 16 H 3.672347 4.122189 4.037901 2.764505 3.632275 11 12 13 14 15 11 H 0.000000 12 C 2.142158 0.000000 13 C 2.660533 1.315754 0.000000 14 H 3.064248 1.077048 2.072354 0.000000 15 H 3.727263 2.091519 1.073499 2.415727 0.000000 16 H 2.490537 2.091701 1.074255 3.041541 1.824748 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.0835776 2.6048556 1.9491565 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 221.3415712159 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) = -231.690640070 A.U. after 10 cycles Convg = 0.2178D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.00D+01 2.38D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.37D-01 1.35D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.46D-03 1.96D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.63D-05 1.20D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.32D-07 6.66D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.15D-10 3.66D-06. 23 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= 8.99D-15 1.57D-08. Inverted reduced A of dimension 314 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 -0.000004294 0.000156627 -0.000009201 2 1 -0.000003173 0.000013268 -0.000001711 3 1 0.000000548 0.000012999 0.000003078 4 6 0.000144948 0.000354632 -0.000080274 5 6 0.000747540 -0.000484539 -0.000166503 6 1 -0.000066936 0.000077918 -0.000100344 7 1 0.000075030 -0.000033509 -0.000013086 8 1 0.000152889 -0.000097391 0.000097871 9 6 0.000004293 0.000156627 0.000009201 10 1 0.000003173 0.000013268 0.000001711 11 1 -0.000000548 0.000012999 -0.000003078 12 6 -0.000144951 0.000354631 0.000080274 13 6 -0.000747535 -0.000484545 0.000166503 14 1 0.000066935 0.000077918 0.000100343 15 1 -0.000075029 -0.000033509 0.000013086 16 1 -0.000152888 -0.000097392 -0.000097871 ------------------------------------------------------------------- Cartesian Forces: Max 0.000747540 RMS 0.000211100 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 75 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: 2 CHANGE IN THE REACTION COORDINATE = 0.31403 NET REACTION COORDINATE UP TO THIS POINT = 10.05588 # OF POINTS ALONG THE PATH = 75 # 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 0.720135 -1.119569 -0.296914 2 1 0 1.193759 -2.068973 -0.066326 3 1 0 0.662636 -1.033897 -1.376348 4 6 0 1.542846 0.006398 0.276176 5 6 0 1.849057 1.116627 -0.360054 6 1 0 1.861701 -0.129124 1.296067 7 1 0 2.417321 1.898659 0.106689 8 1 0 1.539357 1.292429 -1.373690 9 6 0 -0.720125 -1.119575 0.296914 10 1 0 -1.193741 -2.068983 0.066326 11 1 0 -0.662627 -1.033903 1.376348 12 6 0 -1.542846 0.006384 -0.276176 13 6 0 -1.849066 1.116611 0.360054 14 1 0 -1.861700 -0.129140 -1.296067 15 1 0 -2.417337 1.898638 -0.106689 16 1 0 -1.539368 1.292415 1.373690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085752 0.000000 3 H 1.084354 1.752036 0.000000 4 C 1.507676 2.132213 2.141920 0.000000 5 C 2.505798 3.265538 2.658045 1.315737 0.000000 6 H 2.195847 2.462778 3.065645 1.077132 2.072388 7 H 3.486120 4.155615 3.725346 2.091431 1.073474 8 H 2.765557 3.623211 2.486049 2.091876 1.074373 9 C 1.557877 2.167083 2.172366 2.527703 3.468848 10 H 2.167083 2.391182 2.568822 3.440952 4.425893 11 H 2.172366 2.568822 3.055104 2.675204 3.734760 12 C 2.527703 3.440952 2.675204 3.134738 3.569969 13 C 3.468848 4.425893 3.734760 3.569969 3.767581 14 H 2.940260 3.822440 2.682779 3.752499 4.024645 15 H 4.357693 5.365033 4.438246 4.405701 4.344865 16 H 3.703233 4.565365 4.221760 3.515455 3.810274 6 7 8 9 10 6 H 0.000000 7 H 2.415623 0.000000 8 H 3.041762 1.824789 0.000000 9 C 2.940260 4.357693 3.703233 0.000000 10 H 3.822440 5.365033 4.565365 1.085752 0.000000 11 H 2.682779 4.438246 4.221760 1.084354 1.752036 12 C 3.752499 4.405701 3.515455 1.507676 2.132213 13 C 4.024645 4.344865 3.810274 2.505798 3.265538 14 H 4.536835 4.938594 3.687014 2.195847 2.462778 15 H 4.938594 4.839364 4.198596 3.486120 4.155615 16 H 3.687014 4.198596 4.126335 2.765557 3.623211 11 12 13 14 15 11 H 0.000000 12 C 2.141920 0.000000 13 C 2.658045 1.315737 0.000000 14 H 3.065645 1.077132 2.072388 0.000000 15 H 3.725346 2.091431 1.073474 2.415623 0.000000 16 H 2.486049 2.091876 1.074373 3.041762 1.824789 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.1203994 2.5650208 1.9345194 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 221.0643955492 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) = -231.690770363 A.U. after 10 cycles Convg = 0.2474D-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. 23 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= 8.95D-15 1.50D-08. Inverted reduced A of dimension 314 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 0.000007717 0.000116484 0.000025263 2 1 -0.000000957 0.000010145 0.000007383 3 1 0.000005225 0.000004794 0.000005077 4 6 0.000119677 0.000397145 -0.000074222 5 6 0.000590923 -0.000488489 -0.000168586 6 1 -0.000075154 0.000093161 -0.000139026 7 1 0.000061730 -0.000022350 -0.000015900 8 1 0.000144710 -0.000110887 0.000139277 9 6 -0.000007719 0.000116484 -0.000025264 10 1 0.000000957 0.000010145 -0.000007383 11 1 -0.000005225 0.000004794 -0.000005077 12 6 -0.000119680 0.000397144 0.000074222 13 6 -0.000590919 -0.000488494 0.000168586 14 1 0.000075153 0.000093162 0.000139026 15 1 -0.000061730 -0.000022350 0.000015900 16 1 -0.000144709 -0.000110888 -0.000139277 ------------------------------------------------------------------- Cartesian Forces: Max 0.000590923 RMS 0.000193557 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 76 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: 2 CHANGE IN THE REACTION COORDINATE = 0.31406 NET REACTION COORDINATE UP TO THIS POINT = 10.36994 # OF POINTS ALONG THE PATH = 76 # 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 0.720570 -1.115562 -0.295190 2 1 0 1.193938 -2.064498 -0.061657 3 1 0 0.665942 -1.032092 -1.375006 4 6 0 1.542852 0.011080 0.277115 5 6 0 1.873537 1.108397 -0.369159 6 1 0 1.841712 -0.113399 1.304523 7 1 0 2.442070 1.890630 0.096871 8 1 0 1.584813 1.272993 -1.390953 9 6 0 -0.720560 -1.115568 0.295190 10 1 0 -1.193920 -2.064508 0.061657 11 1 0 -0.665933 -1.032098 1.375006 12 6 0 -1.542852 0.011066 -0.277115 13 6 0 -1.873546 1.108380 0.369159 14 1 0 -1.841711 -0.113415 -1.304523 15 1 0 -2.442086 1.890608 -0.096871 16 1 0 -1.584824 1.272979 1.390953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085861 0.000000 3 H 1.084414 1.752007 0.000000 4 C 1.507648 2.131790 2.141654 0.000000 5 C 2.506151 3.259397 2.655505 1.315723 0.000000 6 H 2.195534 2.468369 3.066971 1.077210 2.072440 7 H 3.486324 4.150421 3.723352 2.091360 1.073453 8 H 2.766370 3.613676 2.481531 2.092041 1.074484 9 C 1.557371 2.166359 2.172306 2.528378 3.480907 10 H 2.166359 2.391040 2.566899 3.441570 4.434210 11 H 2.172306 2.566899 3.055563 2.678119 3.751365 12 C 2.528378 3.441570 2.678119 3.135082 3.589473 13 C 3.480907 4.434210 3.751365 3.589473 3.819129 14 H 2.930586 3.816622 2.671565 3.737960 4.021293 15 H 4.367926 5.372594 4.453723 4.421789 4.394382 16 H 3.723311 4.579339 4.246155 3.551814 3.883985 6 7 8 9 10 6 H 0.000000 7 H 2.415571 0.000000 8 H 3.041985 1.824824 0.000000 9 C 2.930586 4.367926 3.723311 0.000000 10 H 3.816622 5.372594 4.579339 1.085861 0.000000 11 H 2.671565 4.453723 4.246155 1.084414 1.752007 12 C 3.737960 4.421789 3.551814 1.507648 2.131790 13 C 4.021293 4.394382 3.883985 2.506151 3.259397 14 H 4.513837 4.932634 3.697386 2.195534 2.468369 15 H 4.932634 4.887997 4.274578 3.486324 4.150421 16 H 3.697386 4.274578 4.217298 2.766370 3.613676 11 12 13 14 15 11 H 0.000000 12 C 2.141654 0.000000 13 C 2.655505 1.315723 0.000000 14 H 3.066971 1.077210 2.072440 0.000000 15 H 3.723352 2.091360 1.073453 2.415571 0.000000 16 H 2.481531 2.092041 1.074484 3.041985 1.824824 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.1568523 2.5282325 1.9210556 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 220.8126857881 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) = -231.690885199 A.U. after 10 cycles Convg = 0.2639D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.95D+01 2.35D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.14D-01 1.33D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.16D-03 1.95D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.37D-05 1.14D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.23D-07 6.43D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.02D-10 3.99D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.48D-12 2.23D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.88D-15 1.37D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 55.41 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015564 0.000084604 0.000046202 2 1 -0.000001633 0.000011056 0.000012230 3 1 0.000008741 -0.000000548 0.000010708 4 6 0.000106697 0.000425005 -0.000070884 5 6 0.000471504 -0.000488433 -0.000166100 6 1 -0.000081646 0.000104008 -0.000179261 7 1 0.000050982 -0.000014912 -0.000019633 8 1 0.000138621 -0.000120776 0.000181876 9 6 -0.000015565 0.000084604 -0.000046202 10 1 0.000001633 0.000011056 -0.000012230 11 1 -0.000008741 -0.000000548 -0.000010708 12 6 -0.000106701 0.000425004 0.000070884 13 6 -0.000471500 -0.000488437 0.000166100 14 1 0.000081645 0.000104009 0.000179261 15 1 -0.000050982 -0.000014913 0.000019633 16 1 -0.000138620 -0.000120777 -0.000181876 ------------------------------------------------------------------- Cartesian Forces: Max 0.000488437 RMS 0.000184302 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 77 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: 2 CHANGE IN THE REACTION COORDINATE = 0.31415 NET REACTION COORDINATE UP TO THIS POINT = 10.68409 # OF POINTS ALONG THE PATH = 77 # 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 0.721333 -1.112056 -0.292612 2 1 0 1.194662 -2.059927 -0.054195 3 1 0 0.670756 -1.032410 -1.372979 4 6 0 1.541842 0.016644 0.278131 5 6 0 1.896971 1.099843 -0.378875 6 1 0 1.819604 -0.094627 1.313016 7 1 0 2.464701 1.883431 0.085814 8 1 0 1.630264 1.251030 -1.408796 9 6 0 -0.721323 -1.112062 0.292612 10 1 0 -1.194644 -2.059937 0.054195 11 1 0 -0.670747 -1.032416 1.372979 12 6 0 -1.541842 0.016631 -0.278131 13 6 0 -1.896981 1.099826 0.378875 14 1 0 -1.819603 -0.094643 -1.313016 15 1 0 -2.464717 1.883410 -0.085814 16 1 0 -1.630275 1.251016 1.408796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085975 0.000000 3 H 1.084479 1.751987 0.000000 4 C 1.507629 2.131459 2.141371 0.000000 5 C 2.506404 3.253121 2.652988 1.315710 0.000000 6 H 2.195314 2.474312 3.068201 1.077274 2.072496 7 H 3.486472 4.145199 3.721350 2.091303 1.073436 8 H 2.766984 3.603766 2.477102 2.092187 1.074582 9 C 1.556838 2.165576 2.172193 2.529052 3.492690 10 H 2.165576 2.391763 2.563661 3.442483 4.441829 11 H 2.172193 2.563661 3.056128 2.682307 3.769443 12 C 2.529052 3.442483 2.682307 3.133455 3.606791 13 C 3.492690 4.441829 3.769443 3.606791 3.868884 14 H 2.921080 3.812186 2.661746 3.720678 4.014018 15 H 4.377956 5.379773 4.471017 4.435064 4.441193 16 H 3.742854 4.591617 4.271656 3.586698 3.957283 6 7 8 9 10 6 H 0.000000 7 H 2.415552 0.000000 8 H 3.042187 1.824849 0.000000 9 C 2.921080 4.377956 3.742854 0.000000 10 H 3.812186 5.379773 4.591617 1.085975 0.000000 11 H 2.661746 4.471017 4.271656 1.084479 1.751987 12 C 3.720678 4.435064 3.586698 1.507629 2.131459 13 C 4.014018 4.441193 3.957283 2.506404 3.253121 14 H 4.487747 4.921866 3.704267 2.195314 2.474312 15 H 4.921866 4.932405 4.349604 3.486472 4.145199 16 H 3.704267 4.349604 4.309285 2.766984 3.603766 11 12 13 14 15 11 H 0.000000 12 C 2.141371 0.000000 13 C 2.652988 1.315710 0.000000 14 H 3.068201 1.077274 2.072496 0.000000 15 H 3.721350 2.091303 1.073436 2.415552 0.000000 16 H 2.477102 2.092187 1.074582 3.042187 1.824849 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.1931669 2.4942422 1.9086265 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 220.5849146683 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) = -231.690988942 A.U. after 10 cycles Convg = 0.2622D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.92D+01 2.33D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.02D-01 1.32D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.99D-03 1.94D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.23D-05 1.11D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.18D-07 6.42D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.93D-10 3.95D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.48D-12 2.19D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.74D-15 1.35D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 55.47 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000020501 0.000060593 0.000057392 2 1 -0.000003976 0.000014459 0.000014089 3 1 0.000011273 -0.000003687 0.000017969 4 6 0.000101740 0.000439416 -0.000069844 5 6 0.000382963 -0.000483853 -0.000159980 6 1 -0.000085038 0.000109945 -0.000215524 7 1 0.000042361 -0.000010706 -0.000023629 8 1 0.000132495 -0.000126164 0.000219935 9 6 -0.000020502 0.000060593 -0.000057392 10 1 0.000003976 0.000014459 -0.000014089 11 1 -0.000011273 -0.000003687 -0.000017969 12 6 -0.000101744 0.000439414 0.000069844 13 6 -0.000382958 -0.000483856 0.000159980 14 1 0.000085037 0.000109946 0.000215524 15 1 -0.000042361 -0.000010706 0.000023629 16 1 -0.000132494 -0.000126165 -0.000219935 ------------------------------------------------------------------- Cartesian Forces: Max 0.000483856 RMS 0.000179471 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 78 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: 2 CHANGE IN THE REACTION COORDINATE = 0.31424 NET REACTION COORDINATE UP TO THIS POINT = 10.99833 # OF POINTS ALONG THE PATH = 78 # 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 0.722317 -1.108927 -0.289433 2 1 0 1.195773 -2.055249 -0.044685 3 1 0 0.676619 -1.034346 -1.370445 4 6 0 1.540053 0.022897 0.279078 5 6 0 1.919524 1.091019 -0.388893 6 1 0 1.795948 -0.073469 1.321123 7 1 0 2.485651 1.876844 0.073938 8 1 0 1.675545 1.227075 -1.426614 9 6 0 -0.722307 -1.108934 0.289433 10 1 0 -1.195755 -2.055260 0.044685 11 1 0 -0.676610 -1.034352 1.370445 12 6 0 -1.540053 0.022883 -0.279078 13 6 0 -1.919534 1.091002 0.388893 14 1 0 -1.795947 -0.073484 -1.321123 15 1 0 -2.485667 1.876822 -0.073938 16 1 0 -1.675555 1.227061 1.426614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086088 0.000000 3 H 1.084544 1.751971 0.000000 4 C 1.507621 2.131207 2.141075 0.000000 5 C 2.506583 3.246737 2.650554 1.315700 0.000000 6 H 2.195164 2.480543 3.069318 1.077324 2.072548 7 H 3.486576 4.139953 3.719390 2.091258 1.073421 8 H 2.767441 3.593545 2.472859 2.092316 1.074664 9 C 1.556286 2.164759 2.172039 2.529707 3.504168 10 H 2.164759 2.393197 2.559423 3.443591 4.448823 11 H 2.172039 2.559423 3.056748 2.687462 3.788454 12 C 2.529707 3.443591 2.687462 3.130269 3.622381 13 C 3.504168 4.448823 3.788454 3.622381 3.917054 14 H 2.911731 3.808815 2.653163 3.701192 4.003729 15 H 4.387744 5.386561 4.489531 4.446131 4.485799 16 H 3.761841 4.602478 4.297700 3.620357 4.029785 6 7 8 9 10 6 H 0.000000 7 H 2.415550 0.000000 8 H 3.042362 1.824864 0.000000 9 C 2.911731 4.387744 3.761841 0.000000 10 H 3.808815 5.386561 4.602478 1.086088 0.000000 11 H 2.653163 4.489531 4.297700 1.084544 1.751971 12 C 3.701192 4.446131 3.620357 1.507621 2.131207 13 C 4.003729 4.485799 4.029785 2.506583 3.246737 14 H 4.459054 4.907347 3.708617 2.195164 2.480543 15 H 4.907347 4.973517 4.423527 3.486576 4.139953 16 H 3.708617 4.423527 4.401225 2.767441 3.593545 11 12 13 14 15 11 H 0.000000 12 C 2.141075 0.000000 13 C 2.650554 1.315700 0.000000 14 H 3.069318 1.077324 2.072548 0.000000 15 H 3.719390 2.091258 1.073421 2.415550 0.000000 16 H 2.472859 2.092316 1.074664 3.042362 1.824864 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): 5.2298174 2.4625806 1.8970025 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 220.3775554638 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) = -231.691084392 A.U. after 10 cycles Convg = 0.2511D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.90D+01 2.31D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.90D-01 1.31D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.81D-03 1.93D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.08D-05 1.08D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.12D-07 6.37D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.80D-10 3.81D-06. 20 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= 8.72D-15 1.36D-08. Inverted reduced A of dimension 311 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 0.000023376 0.000043363 0.000062238 2 1 -0.000006749 0.000018606 0.000014161 3 1 0.000012907 -0.000005317 0.000024915 4 6 0.000101595 0.000444087 -0.000070874 5 6 0.000317330 -0.000476226 -0.000150894 6 1 -0.000085016 0.000111586 -0.000245272 7 1 0.000035642 -0.000008691 -0.000027158 8 1 0.000125251 -0.000127404 0.000250950 9 6 -0.000023376 0.000043363 -0.000062239 10 1 0.000006749 0.000018606 -0.000014161 11 1 -0.000012907 -0.000005317 -0.000024915 12 6 -0.000101599 0.000444086 0.000070875 13 6 -0.000317326 -0.000476229 0.000150894 14 1 0.000085015 0.000111587 0.000245272 15 1 -0.000035642 -0.000008691 0.000027158 16 1 -0.000125250 -0.000127406 -0.000250950 ------------------------------------------------------------------- Cartesian Forces: Max 0.000476229 RMS 0.000176463 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 79 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: 2 CHANGE IN THE REACTION COORDINATE = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 11.31263 # OF POINTS ALONG THE PATH = 79 # 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 0.723435 -1.106050 -0.285865 2 1 0 1.197133 -2.050444 -0.033758 3 1 0 0.683156 -1.037449 -1.367550 4 6 0 1.537700 0.029677 0.279842 5 6 0 1.941401 1.081951 -0.398982 6 1 0 1.771217 -0.050480 1.328530 7 1 0 2.505370 1.870648 0.061561 8 1 0 1.720614 1.201553 -1.443968 9 6 0 -0.723426 -1.106056 0.285865 10 1 0 -1.197115 -2.050455 0.033758 11 1 0 -0.683147 -1.037455 1.367550 12 6 0 -1.537700 0.029664 -0.279842 13 6 0 -1.941411 1.081934 0.398982 14 1 0 -1.771217 -0.050495 -1.328530 15 1 0 -2.505386 1.870626 -0.061561 16 1 0 -1.720625 1.201538 1.443968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086199 0.000000 3 H 1.084606 1.751951 0.000000 4 C 1.507623 2.131018 2.140772 0.000000 5 C 2.506708 3.240251 2.648238 1.315696 0.000000 6 H 2.195073 2.487018 3.070315 1.077358 2.072597 7 H 3.486649 4.134674 3.717506 2.091221 1.073407 8 H 2.767779 3.583045 2.468864 2.092432 1.074732 9 C 1.555726 2.163925 2.171857 2.530339 3.515351 10 H 2.163925 2.395199 2.554460 3.444810 4.455279 11 H 2.171857 2.554460 3.057378 2.693333 3.807988 12 C 2.530339 3.444810 2.693333 3.125913 3.636709 13 C 3.515351 4.455279 3.807988 3.636709 3.963960 14 H 2.902522 3.806222 2.645665 3.679975 3.991244 15 H 4.397294 5.392978 4.508803 4.455580 4.528773 16 H 3.780306 4.612198 4.323871 3.653098 4.101366 6 7 8 9 10 6 H 0.000000 7 H 2.415558 0.000000 8 H 3.042514 1.824869 0.000000 9 C 2.902522 4.397294 3.780306 0.000000 10 H 3.806222 5.392978 4.612198 1.086199 0.000000 11 H 2.645665 4.508803 4.323871 1.084606 1.751951 12 C 3.679975 4.455580 3.653098 1.507623 2.131018 13 C 3.991244 4.528773 4.101366 2.506708 3.240251 14 H 4.428183 4.890024 3.711312 2.195073 2.487018 15 H 4.890024 5.012269 4.496420 3.486649 4.134674 16 H 3.711312 4.496420 4.492472 2.767779 3.583045 11 12 13 14 15 11 H 0.000000 12 C 2.140772 0.000000 13 C 2.648238 1.315696 0.000000 14 H 3.070315 1.077358 2.072597 0.000000 15 H 3.717506 2.091221 1.073407 2.415558 0.000000 16 H 2.468864 2.092432 1.074732 3.042514 1.824869 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.2673386 2.4327501 1.8859478 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 220.1866294791 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) = -231.691173204 A.U. after 10 cycles Convg = 0.2407D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.87D+01 2.28D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.77D-01 1.30D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.63D-03 1.92D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.94D-05 1.05D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.06D-07 6.46D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.66D-10 3.87D-06. 21 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= 8.47D-15 1.41D-08. Inverted reduced A of dimension 312 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 0.000024775 0.000031338 0.000063177 2 1 -0.000009245 0.000022418 0.000013270 3 1 0.000013765 -0.000005981 0.000030567 4 6 0.000104371 0.000442652 -0.000073624 5 6 0.000266964 -0.000467063 -0.000139386 6 1 -0.000082022 0.000109974 -0.000268580 7 1 0.000030512 -0.000007921 -0.000029847 8 1 0.000116639 -0.000125415 0.000275147 9 6 -0.000024776 0.000031338 -0.000063177 10 1 0.000009245 0.000022418 -0.000013270 11 1 -0.000013765 -0.000005981 -0.000030567 12 6 -0.000104375 0.000442651 0.000073624 13 6 -0.000266960 -0.000467065 0.000139386 14 1 0.000082021 0.000109974 0.000268580 15 1 -0.000030512 -0.000007922 0.000029847 16 1 -0.000116638 -0.000125416 -0.000275148 ------------------------------------------------------------------- Cartesian Forces: Max 0.000467065 RMS 0.000173984 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 80 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: 2 CHANGE IN THE REACTION COORDINATE = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 11.62696 # OF POINTS ALONG THE PATH = 80 # 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 0.724625 -1.103321 -0.282062 2 1 0 1.198638 -2.045487 -0.021883 3 1 0 0.690091 -1.041368 -1.364405 4 6 0 1.534957 0.036867 0.280345 5 6 0 1.962790 1.072648 -0.408987 6 1 0 1.745769 -0.026072 1.335023 7 1 0 2.524236 1.864663 0.048902 8 1 0 1.765483 1.174769 -1.460562 9 6 0 -0.724616 -1.103327 0.282062 10 1 0 -1.198620 -2.045498 0.021883 11 1 0 -0.690082 -1.041374 1.364405 12 6 0 -1.534957 0.036853 -0.280345 13 6 0 -1.962799 1.072631 0.408987 14 1 0 -1.745769 -0.026087 -1.335023 15 1 0 -2.524252 1.864642 -0.048902 16 1 0 -1.765493 1.174753 1.460562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086305 0.000000 3 H 1.084664 1.751925 0.000000 4 C 1.507636 2.130880 2.140465 0.000000 5 C 2.506791 3.233658 2.646063 1.315699 0.000000 6 H 2.195032 2.493710 3.071188 1.077381 2.072645 7 H 3.486699 4.129346 3.715716 2.091191 1.073393 8 H 2.768021 3.572277 2.465152 2.092539 1.074787 9 C 1.555164 2.163089 2.171656 2.530951 3.526268 10 H 2.163089 2.397657 2.548981 3.446083 4.461277 11 H 2.171656 2.548981 3.057987 2.699738 3.827759 12 C 2.530951 3.446083 2.699738 3.120696 3.650158 13 C 3.526268 4.461277 3.827759 3.650158 4.009904 14 H 2.893442 3.804188 2.639143 3.657395 3.977206 15 H 4.406628 5.399051 4.528515 4.463893 4.570608 16 H 3.798296 4.621003 4.349889 3.685196 4.172018 6 7 8 9 10 6 H 0.000000 7 H 2.415574 0.000000 8 H 3.042648 1.824867 0.000000 9 C 2.893442 4.406628 3.798296 0.000000 10 H 3.804188 5.399051 4.621003 1.086305 0.000000 11 H 2.639143 4.528515 4.349889 1.084664 1.751925 12 C 3.657395 4.463893 3.685196 1.507636 2.130880 13 C 3.977206 4.570608 4.172018 2.506791 3.233658 14 H 4.395451 4.870639 3.713045 2.195032 2.493710 15 H 4.870639 5.049435 4.568428 3.486699 4.129346 16 H 3.713045 4.568428 4.582659 2.768021 3.572277 11 12 13 14 15 11 H 0.000000 12 C 2.140465 0.000000 13 C 2.646063 1.315699 0.000000 14 H 3.071188 1.077381 2.072645 0.000000 15 H 3.715716 2.091191 1.073393 2.415574 0.000000 16 H 2.465152 2.092539 1.074787 3.042648 1.824867 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.3062123 2.4043338 1.8752664 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 220.0086565135 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) = -231.691256224 A.U. after 10 cycles Convg = 0.2371D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.84D+01 2.26D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.64D-01 1.28D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.44D-03 1.91D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.79D-05 1.02D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.00D-07 7.04D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.49D-10 3.88D-06. 21 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= 8.21D-15 1.46D-08. Inverted reduced A of dimension 312 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 0.000025112 0.000022924 0.000061664 2 1 -0.000011239 0.000025499 0.000011857 3 1 0.000014002 -0.000006034 0.000034759 4 6 0.000109108 0.000437438 -0.000077597 5 6 0.000225625 -0.000457008 -0.000125830 6 1 -0.000076708 0.000106013 -0.000286650 7 1 0.000026557 -0.000007772 -0.000031644 8 1 0.000106747 -0.000121059 0.000293889 9 6 -0.000025112 0.000022924 -0.000061664 10 1 0.000011239 0.000025500 -0.000011857 11 1 -0.000014002 -0.000006034 -0.000034759 12 6 -0.000109112 0.000437437 0.000077597 13 6 -0.000225621 -0.000457010 0.000125830 14 1 0.000076707 0.000106014 0.000286650 15 1 -0.000026557 -0.000007772 0.000031644 16 1 -0.000106746 -0.000121060 -0.000293890 ------------------------------------------------------------------- Cartesian Forces: Max 0.000457010 RMS 0.000171473 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 81 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: 2 CHANGE IN THE REACTION COORDINATE = 0.31434 NET REACTION COORDINATE UP TO THIS POINT = 11.94130 # OF POINTS ALONG THE PATH = 81 # 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 0.725845 -1.100664 -0.278132 2 1 0 1.200217 -2.040360 -0.009391 3 1 0 0.697236 -1.045852 -1.361086 4 6 0 1.531951 0.044381 0.280533 5 6 0 1.983832 1.063112 -0.418810 6 1 0 1.719862 -0.000536 1.340461 7 1 0 2.542534 1.858758 0.036103 8 1 0 1.810169 1.146934 -1.476204 9 6 0 -0.725835 -1.100670 0.278132 10 1 0 -1.200199 -2.040370 0.009391 11 1 0 -0.697227 -1.045858 1.361086 12 6 0 -1.531951 0.044368 -0.280533 13 6 0 -1.983842 1.063095 0.418810 14 1 0 -1.719862 -0.000551 -1.340461 15 1 0 -2.542550 1.858736 -0.036103 16 1 0 -1.810179 1.146918 1.476204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086406 0.000000 3 H 1.084718 1.751889 0.000000 4 C 1.507661 2.130786 2.140156 0.000000 5 C 2.506840 3.226951 2.644039 1.315709 0.000000 6 H 2.195039 2.500603 3.071939 1.077393 2.072694 7 H 3.486729 4.123955 3.714030 2.091169 1.073380 8 H 2.768182 3.561239 2.461743 2.092642 1.074834 9 C 1.554607 2.162258 2.171445 2.531550 3.536945 10 H 2.162258 2.400489 2.543134 3.447368 4.466880 11 H 2.171445 2.543134 3.058553 2.706556 3.847579 12 C 2.531550 3.447368 2.706556 3.114850 3.663017 13 C 3.536945 4.466880 3.847579 3.663017 4.055125 14 H 2.884488 3.802555 2.633522 3.633720 3.962092 15 H 4.415770 5.404809 4.548453 4.471431 4.611683 16 H 3.815853 4.629061 4.375566 3.716859 4.241770 6 7 8 9 10 6 H 0.000000 7 H 2.415598 0.000000 8 H 3.042769 1.824862 0.000000 9 C 2.884488 4.415770 3.815853 0.000000 10 H 3.802555 5.404809 4.629061 1.086406 0.000000 11 H 2.633522 4.548453 4.375566 1.084718 1.751889 12 C 3.633720 4.471431 3.716859 1.507661 2.130786 13 C 3.962092 4.611683 4.241770 2.506840 3.226951 14 H 4.361083 4.849739 3.714332 2.195039 2.500603 15 H 4.849739 5.085596 4.639689 3.486729 4.123955 16 H 3.714332 4.639689 4.671576 2.768182 3.561239 11 12 13 14 15 11 H 0.000000 12 C 2.140156 0.000000 13 C 2.644039 1.315709 0.000000 14 H 3.071939 1.077393 2.072694 0.000000 15 H 3.714030 2.091169 1.073380 2.415598 0.000000 16 H 2.461743 2.092642 1.074834 3.042769 1.824862 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.3468331 2.3770186 1.8648110 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 219.8409222839 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) = -231.691333712 A.U. after 10 cycles Convg = 0.2417D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.82D+01 2.24D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.51D-01 1.27D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.25D-03 1.89D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.64D-05 9.97D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.94D-07 7.46D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.29D-10 3.85D-06. 21 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= 7.91D-15 1.51D-08. Inverted reduced A of dimension 312 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 0.000024655 0.000016802 0.000058432 2 1 -0.000012747 0.000027807 0.000010111 3 1 0.000013754 -0.000005680 0.000037677 4 6 0.000115385 0.000429504 -0.000082267 5 6 0.000188625 -0.000445925 -0.000110382 6 1 -0.000069613 0.000100294 -0.000300752 7 1 0.000023361 -0.000007890 -0.000032626 8 1 0.000095687 -0.000114912 0.000308584 9 6 -0.000024655 0.000016802 -0.000058432 10 1 0.000012746 0.000027807 -0.000010111 11 1 -0.000013754 -0.000005680 -0.000037677 12 6 -0.000115389 0.000429503 0.000082267 13 6 -0.000188621 -0.000445926 0.000110382 14 1 0.000069612 0.000100294 0.000300752 15 1 -0.000023360 -0.000007890 0.000032626 16 1 -0.000095685 -0.000114913 -0.000308584 ------------------------------------------------------------------- Cartesian Forces: Max 0.000445926 RMS 0.000168667 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 82 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: 2 CHANGE IN THE REACTION COORDINATE = 0.31434 NET REACTION COORDINATE UP TO THIS POINT = 12.25564 # OF POINTS ALONG THE PATH = 82 # 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 0.727065 -1.098021 -0.274149 2 1 0 1.201820 -2.035046 0.003483 3 1 0 0.704457 -1.050718 -1.357648 4 6 0 1.528779 0.052159 0.280370 5 6 0 2.004636 1.053343 -0.428381 6 1 0 1.693691 0.025914 1.344747 7 1 0 2.560474 1.852833 0.023258 8 1 0 1.854680 1.118198 -1.490765 9 6 0 -0.727056 -1.098028 0.274149 10 1 0 -1.201803 -2.035057 -0.003483 11 1 0 -0.704448 -1.050724 1.357648 12 6 0 -1.528779 0.052146 -0.280370 13 6 0 -2.004645 1.053326 0.428381 14 1 0 -1.693692 0.025899 -1.344747 15 1 0 -2.560490 1.852811 -0.023258 16 1 0 -1.854690 1.118182 1.490765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086503 0.000000 3 H 1.084767 1.751842 0.000000 4 C 1.507697 2.130726 2.139848 0.000000 5 C 2.506859 3.220120 2.642172 1.315727 0.000000 6 H 2.195091 2.507685 3.072566 1.077397 2.072747 7 H 3.486744 4.118487 3.712453 2.091155 1.073368 8 H 2.768266 3.549923 2.458644 2.092742 1.074873 9 C 1.554059 2.161441 2.171228 2.532145 3.547405 10 H 2.161441 2.403633 2.537029 3.448640 4.472136 11 H 2.171228 2.537029 3.059060 2.713702 3.867316 12 C 2.532145 3.448640 2.713702 3.108551 3.675503 13 C 3.547405 4.472136 3.867316 3.675503 4.099801 14 H 2.875664 3.801212 2.628762 3.609157 3.946263 15 H 4.424746 5.410280 4.568474 4.478466 4.652273 16 H 3.833006 4.636498 4.400774 3.748242 4.310652 6 7 8 9 10 6 H 0.000000 7 H 2.415632 0.000000 8 H 3.042882 1.824855 0.000000 9 C 2.875664 4.424746 3.833006 0.000000 10 H 3.801212 5.410280 4.636498 1.086503 0.000000 11 H 2.628762 4.568474 4.400774 1.084767 1.751842 12 C 3.609157 4.478466 3.748242 1.507697 2.130726 13 C 3.946263 4.652273 4.310652 2.506859 3.220120 14 H 4.325245 4.827737 3.715559 2.195091 2.507685 15 H 4.827737 5.121175 4.710303 3.486744 4.118487 16 H 3.715559 4.710303 4.759091 2.768266 3.549923 11 12 13 14 15 11 H 0.000000 12 C 2.139848 0.000000 13 C 2.642172 1.315727 0.000000 14 H 3.072566 1.077397 2.072747 0.000000 15 H 3.712453 2.091155 1.073368 2.415632 0.000000 16 H 2.458644 2.092742 1.074873 3.042882 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): 5.3895206 2.3505758 1.8544739 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 219.6813581915 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) = -231.691405464 A.U. after 10 cycles Convg = 0.2494D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.79D+01 2.21D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.38D-01 1.26D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.05D-03 1.87D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.48D-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. 21 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= 7.58D-15 1.54D-08. Inverted reduced A of dimension 312 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 0.000023555 0.000012007 0.000053768 2 1 -0.000013846 0.000029398 0.000008086 3 1 0.000013109 -0.000005021 0.000039552 4 6 0.000123077 0.000419083 -0.000087148 5 6 0.000152543 -0.000433238 -0.000092999 6 1 -0.000061080 0.000093124 -0.000311787 7 1 0.000020577 -0.000008077 -0.000032871 8 1 0.000083492 -0.000107276 0.000320247 9 6 -0.000023555 0.000012007 -0.000053768 10 1 0.000013846 0.000029399 -0.000008086 11 1 -0.000013109 -0.000005021 -0.000039552 12 6 -0.000123081 0.000419082 0.000087148 13 6 -0.000152539 -0.000433239 0.000092999 14 1 0.000061079 0.000093125 0.000311787 15 1 -0.000020577 -0.000008077 0.000032871 16 1 -0.000083492 -0.000107277 -0.000320248 ------------------------------------------------------------------- Cartesian Forces: Max 0.000433239 RMS 0.000165414 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 83 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: 2 CHANGE IN THE REACTION COORDINATE = 0.31434 NET REACTION COORDINATE UP TO THIS POINT = 12.56998 # OF POINTS ALONG THE PATH = 83 # 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 0.728266 -1.095348 -0.270172 2 1 0 1.203413 -2.029536 0.016558 3 1 0 0.711655 -1.055823 -1.354136 4 6 0 1.525521 0.060154 0.279832 5 6 0 2.025281 1.043342 -0.437655 6 1 0 1.667422 0.053112 1.347815 7 1 0 2.578223 1.846812 0.010434 8 1 0 1.899017 1.088680 -1.504156 9 6 0 -0.728257 -1.095354 0.270172 10 1 0 -1.203396 -2.029546 -0.016558 11 1 0 -0.711646 -1.055829 1.354136 12 6 0 -1.525521 0.060140 -0.279832 13 6 0 -2.025290 1.043324 0.437655 14 1 0 -1.667422 0.053097 -1.347815 15 1 0 -2.578239 1.846789 -0.010434 16 1 0 -1.899026 1.088664 1.504156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086594 0.000000 3 H 1.084811 1.751783 0.000000 4 C 1.507748 2.130697 2.139540 0.000000 5 C 2.506849 3.213153 2.640463 1.315753 0.000000 6 H 2.195189 2.514949 3.073071 1.077392 2.072806 7 H 3.486744 4.112932 3.710986 2.091149 1.073356 8 H 2.768276 3.538320 2.455856 2.092840 1.074906 9 C 1.553522 2.160639 2.171010 2.532746 3.557669 10 H 2.160639 2.407037 2.530745 3.449881 4.477088 11 H 2.171010 2.530745 3.059497 2.721114 3.886876 12 C 2.532746 3.449881 2.721114 3.101948 3.687790 13 C 3.557669 4.477088 3.886876 3.687790 4.144068 14 H 2.866978 3.800075 2.624834 3.583876 3.930017 15 H 4.433578 5.415489 4.588474 4.485216 4.692595 16 H 3.849781 4.643409 4.425417 3.779461 4.378684 6 7 8 9 10 6 H 0.000000 7 H 2.415679 0.000000 8 H 3.042989 1.824848 0.000000 9 C 2.866978 4.433578 3.849781 0.000000 10 H 3.800075 5.415489 4.643409 1.086594 0.000000 11 H 2.624834 4.588474 4.425417 1.084811 1.751783 12 C 3.583876 4.485216 3.779461 1.507748 2.130697 13 C 3.930017 4.692595 4.378684 2.506849 3.213153 14 H 4.288077 4.804972 3.717037 2.195189 2.514949 15 H 4.804972 5.156504 4.780351 3.486744 4.112932 16 H 3.717037 4.780351 4.845109 2.768276 3.538320 11 12 13 14 15 11 H 0.000000 12 C 2.139540 0.000000 13 C 2.640463 1.315753 0.000000 14 H 3.073071 1.077392 2.072806 0.000000 15 H 3.710986 2.091149 1.073356 2.415679 0.000000 16 H 2.455856 2.092840 1.074906 3.042989 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): 5.4345493 2.3248296 1.8441719 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 219.5282916212 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) = -231.691470890 A.U. after 10 cycles Convg = 0.2504D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.76D+01 2.18D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.25D-01 1.24D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.86D-03 1.86D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.33D-05 9.48D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.81D-07 7.61D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.83D-10 4.05D-06. 21 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= 7.23D-15 1.56D-08. Inverted reduced A of dimension 312 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 0.000021881 0.000007868 0.000047722 2 1 -0.000014602 0.000030308 0.000005788 3 1 0.000012113 -0.000004110 0.000040532 4 6 0.000132193 0.000405982 -0.000091822 5 6 0.000114869 -0.000418208 -0.000073513 6 1 -0.000051291 0.000084640 -0.000320191 7 1 0.000017945 -0.000008208 -0.000032399 8 1 0.000070129 -0.000098270 0.000329411 9 6 -0.000021881 0.000007868 -0.000047722 10 1 0.000014602 0.000030308 -0.000005788 11 1 -0.000012113 -0.000004110 -0.000040532 12 6 -0.000132197 0.000405981 0.000091822 13 6 -0.000114866 -0.000418209 0.000073513 14 1 0.000051290 0.000084640 0.000320191 15 1 -0.000017945 -0.000008208 0.000032399 16 1 -0.000070128 -0.000098270 -0.000329411 ------------------------------------------------------------------- Cartesian Forces: Max 0.000418209 RMS 0.000161614 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 84 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: 2 CHANGE IN THE REACTION COORDINATE = 0.31434 NET REACTION COORDINATE UP TO THIS POINT = 12.88433 # OF POINTS ALONG THE PATH = 84 # 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 0.729431 -1.092602 -0.266251 2 1 0 1.204967 -2.023819 0.029674 3 1 0 0.718740 -1.061041 -1.350590 4 6 0 1.522251 0.068322 0.278899 5 6 0 2.045841 1.033107 -0.446593 6 1 0 1.641210 0.080904 1.349617 7 1 0 2.595931 1.840623 -0.002309 8 1 0 1.943170 1.058486 -1.516312 9 6 0 -0.729421 -1.092609 0.266251 10 1 0 -1.204949 -2.023830 -0.029674 11 1 0 -0.718731 -1.061047 1.350590 12 6 0 -1.522252 0.068309 -0.278899 13 6 0 -2.045850 1.033090 0.446593 14 1 0 -1.641211 0.080890 -1.349617 15 1 0 -2.595947 1.840601 0.002309 16 1 0 -1.943179 1.058470 1.516312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086679 0.000000 3 H 1.084851 1.751710 0.000000 4 C 1.507812 2.130689 2.139234 0.000000 5 C 2.506811 3.206041 2.638913 1.315787 0.000000 6 H 2.195334 2.522384 3.073452 1.077380 2.072869 7 H 3.486732 4.107276 3.709630 2.091152 1.073344 8 H 2.768212 3.526418 2.453383 2.092936 1.074935 9 C 1.552999 2.159856 2.170793 2.533367 3.567758 10 H 2.159856 2.410647 2.524354 3.451078 4.481777 11 H 2.170793 2.524354 3.059853 2.728736 3.906176 12 C 2.533367 3.451078 2.728736 3.095180 3.700033 13 C 3.567758 4.481777 3.906176 3.700033 4.188045 14 H 2.858445 3.799075 2.621712 3.558049 3.913633 15 H 4.442290 5.420464 4.608363 4.491885 4.732838 16 H 3.866197 4.649884 4.449412 3.810616 4.445888 6 7 8 9 10 6 H 0.000000 7 H 2.415741 0.000000 8 H 3.043090 1.824839 0.000000 9 C 2.858445 4.442290 3.866197 0.000000 10 H 3.799075 5.420464 4.649884 1.086679 0.000000 11 H 2.621712 4.608363 4.449412 1.084851 1.751710 12 C 3.558049 4.491885 3.810616 1.507812 2.130689 13 C 3.913633 4.732838 4.445888 2.506811 3.206041 14 H 4.249724 4.781764 3.719041 2.195334 2.522384 15 H 4.781764 5.191879 4.849896 3.486732 4.107276 16 H 3.719041 4.849896 4.929556 2.768212 3.526418 11 12 13 14 15 11 H 0.000000 12 C 2.139234 0.000000 13 C 2.638913 1.315787 0.000000 14 H 3.073452 1.077380 2.072869 0.000000 15 H 3.709630 2.091152 1.073344 2.415741 0.000000 16 H 2.453383 2.092936 1.074935 3.043090 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): 5.4821811 2.2996270 1.8338325 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 219.3801927850 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) = -231.691529075 A.U. after 10 cycles Convg = 0.2469D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.73D+01 2.15D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.12D-01 1.22D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.67D-03 1.84D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.19D-05 9.26D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.75D-07 7.51D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.58D-10 4.02D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.08D-12 2.16D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.88D-15 1.57D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 55.85 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000019662 0.000003916 0.000040263 2 1 -0.000015032 0.000030503 0.000003222 3 1 0.000010786 -0.000002983 0.000040652 4 6 0.000142753 0.000389843 -0.000095927 5 6 0.000073716 -0.000400076 -0.000051722 6 1 -0.000040343 0.000074898 -0.000325960 7 1 0.000015273 -0.000008177 -0.000031165 8 1 0.000055536 -0.000087924 0.000336149 9 6 -0.000019662 0.000003916 -0.000040263 10 1 0.000015032 0.000030503 -0.000003222 11 1 -0.000010786 -0.000002983 -0.000040652 12 6 -0.000142756 0.000389842 0.000095927 13 6 -0.000073712 -0.000400077 0.000051722 14 1 0.000040343 0.000074899 0.000325961 15 1 -0.000015273 -0.000008177 0.000031165 16 1 -0.000055535 -0.000087924 -0.000336149 ------------------------------------------------------------------- Cartesian Forces: Max 0.000400077 RMS 0.000157224 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 85 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: 2 CHANGE IN THE REACTION COORDINATE = 0.31434 NET REACTION COORDINATE UP TO THIS POINT = 13.19867 # OF POINTS ALONG THE PATH = 85 # 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 0.730541 -1.089740 -0.262439 2 1 0 1.206454 -2.017891 0.042661 3 1 0 0.725620 -1.066235 -1.347061 4 6 0 1.519052 0.076619 0.277555 5 6 0 2.066391 1.022639 -0.455158 6 1 0 1.615231 0.109132 1.350121 7 1 0 2.613755 1.834192 -0.014910 8 1 0 1.987124 1.027729 -1.527178 9 6 0 -0.730532 -1.089746 0.262439 10 1 0 -1.206436 -2.017902 -0.042661 11 1 0 -0.725610 -1.066242 1.347061 12 6 0 -1.519053 0.076606 -0.277555 13 6 0 -2.066399 1.022621 0.455158 14 1 0 -1.615232 0.109117 -1.350121 15 1 0 -2.613771 1.834169 0.014910 16 1 0 -1.987133 1.027712 1.527178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086758 0.000000 3 H 1.084887 1.751621 0.000000 4 C 1.507892 2.130697 2.138932 0.000000 5 C 2.506746 3.198771 2.637527 1.315827 0.000000 6 H 2.195523 2.529976 3.073709 1.077360 2.072938 7 H 3.486709 4.101506 3.708390 2.091165 1.073334 8 H 2.768075 3.514206 2.451229 2.093027 1.074958 9 C 1.552492 2.159090 2.170580 2.534022 3.577693 10 H 2.159090 2.414398 2.517929 3.452223 4.486250 11 H 2.170580 2.517929 3.060124 2.736509 3.925135 12 C 2.534022 3.452223 2.736509 3.088402 3.712401 13 C 3.577693 4.486250 3.925135 3.712401 4.231859 14 H 2.850081 3.798147 2.619361 3.531873 3.897413 15 H 4.450909 5.425243 4.628049 4.498688 4.773202 16 H 3.882279 4.656016 4.472683 3.841806 4.512288 6 7 8 9 10 6 H 0.000000 7 H 2.415821 0.000000 8 H 3.043185 1.824830 0.000000 9 C 2.850082 4.450909 3.882279 0.000000 10 H 3.798147 5.425243 4.656016 1.086758 0.000000 11 H 2.619361 4.628049 4.472683 1.084887 1.751621 12 C 3.531873 4.498688 3.841806 1.507892 2.130697 13 C 3.897413 4.773202 4.512288 2.506746 3.198771 14 H 4.210369 4.758467 3.721850 2.195523 2.529976 15 H 4.758467 5.227612 4.919006 3.486709 4.101506 16 H 3.721850 4.919006 5.012366 2.768075 3.514206 11 12 13 14 15 11 H 0.000000 12 C 2.138932 0.000000 13 C 2.637527 1.315827 0.000000 14 H 3.073709 1.077360 2.072938 0.000000 15 H 3.708390 2.091165 1.073334 2.415821 0.000000 16 H 2.451229 2.093027 1.074958 3.043185 1.824830 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): 5.5326979 2.2748129 1.8233823 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 219.2354463138 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) = -231.691578842 A.U. after 10 cycles Convg = 0.2506D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.71D+01 2.12D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.99D-01 1.20D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.47D-03 1.82D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.04D-05 9.05D-04. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.69D-07 7.38D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.32D-10 3.96D-06. 22 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= 6.54D-15 1.56D-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 0.000016924 -0.000000205 0.000031403 2 1 -0.000015103 0.000029874 0.000000434 3 1 0.000009138 -0.000001691 0.000039836 4 6 0.000154658 0.000370318 -0.000099159 5 6 0.000027592 -0.000378136 -0.000027463 6 1 -0.000028325 0.000063969 -0.000328672 7 1 0.000012410 -0.000007866 -0.000029070 8 1 0.000039674 -0.000076263 0.000340102 9 6 -0.000016924 -0.000000205 -0.000031403 10 1 0.000015103 0.000029874 -0.000000434 11 1 -0.000009138 -0.000001691 -0.000039836 12 6 -0.000154661 0.000370317 0.000099159 13 6 -0.000027588 -0.000378136 0.000027463 14 1 0.000028324 0.000063969 0.000328672 15 1 -0.000012410 -0.000007866 0.000029070 16 1 -0.000039673 -0.000076263 -0.000340102 ------------------------------------------------------------------- Cartesian Forces: Max 0.000378136 RMS 0.000152274 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 86 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: 2 CHANGE IN THE REACTION COORDINATE = 0.31434 NET REACTION COORDINATE UP TO THIS POINT = 13.51301 # OF POINTS ALONG THE PATH = 86 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001433 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -231.619322 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.07226 -13.51301 2 -0.07221 -13.19867 3 -0.07215 -12.88433 4 -0.07208 -12.56998 5 -0.07201 -12.25564 6 -0.07194 -11.94130 7 -0.07185 -11.62696 8 -0.07176 -11.31263 9 -0.07167 -10.99833 10 -0.07156 -10.68409 11 -0.07145 -10.36994 12 -0.07132 -10.05588 13 -0.07117 -9.74185 14 -0.07099 -9.42777 15 -0.07077 -9.11361 16 -0.07050 -8.79937 17 -0.07018 -8.48507 18 -0.06980 -8.17074 19 -0.06936 -7.85638 20 -0.06883 -7.54202 21 -0.06823 -7.22765 22 -0.06753 -6.91329 23 -0.06674 -6.59894 24 -0.06583 -6.28460 25 -0.06480 -5.97026 26 -0.06363 -5.65593 27 -0.06230 -5.34159 28 -0.06079 -5.02726 29 -0.05907 -4.71293 30 -0.05711 -4.39860 31 -0.05490 -4.08429 32 -0.05239 -3.77001 33 -0.04953 -3.45582 34 -0.04628 -3.14175 35 -0.04254 -2.82781 36 -0.03821 -2.51386 37 -0.03324 -2.19980 38 -0.02767 -1.88564 39 -0.02166 -1.57143 40 -0.01551 -1.25720 41 -0.00965 -0.94294 42 -0.00465 -0.62867 43 -0.00123 -0.31439 44 0.00000 0.00000 45 -0.00123 0.31438 46 -0.00464 0.62866 47 -0.00964 0.94294 48 -0.01550 1.25720 49 -0.02165 1.57143 50 -0.02765 1.88564 51 -0.03322 2.19980 52 -0.03820 2.51386 53 -0.04253 2.82781 54 -0.04627 3.14175 55 -0.04952 3.45581 56 -0.05238 3.77001 57 -0.05489 4.08429 58 -0.05711 4.39860 59 -0.05906 4.71292 60 -0.06078 5.02726 61 -0.06229 5.34159 62 -0.06363 5.65592 63 -0.06480 5.97026 64 -0.06583 6.28459 65 -0.06674 6.59894 66 -0.06753 6.91329 67 -0.06823 7.22765 68 -0.06883 7.54201 69 -0.06935 7.85638 70 -0.06980 8.17073 71 -0.07018 8.48507 72 -0.07050 8.79936 73 -0.07077 9.11360 74 -0.07098 9.42776 75 -0.07117 9.74184 76 -0.07132 10.05588 77 -0.07145 10.36994 78 -0.07156 10.68409 79 -0.07167 10.99833 80 -0.07176 11.31262 81 -0.07185 11.62695 82 -0.07193 11.94129 83 -0.07201 12.25563 84 -0.07208 12.56998 85 -0.07215 12.88432 86 -0.07221 13.19867 87 -0.07226 13.51301 -------------------------------------------------------------------------- Total number of points: 86 Total number of gradient calculations: 87 Total number of Hessian calculations: 87 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 0.730541 -1.089740 -0.262439 2 1 0 1.206454 -2.017891 0.042661 3 1 0 0.725620 -1.066235 -1.347061 4 6 0 1.519052 0.076619 0.277555 5 6 0 2.066391 1.022639 -0.455158 6 1 0 1.615231 0.109132 1.350121 7 1 0 2.613755 1.834192 -0.014910 8 1 0 1.987124 1.027729 -1.527178 9 6 0 -0.730532 -1.089746 0.262439 10 1 0 -1.206436 -2.017902 -0.042661 11 1 0 -0.725610 -1.066242 1.347061 12 6 0 -1.519053 0.076606 -0.277555 13 6 0 -2.066399 1.022621 0.455158 14 1 0 -1.615232 0.109117 -1.350121 15 1 0 -2.613771 1.834169 0.014910 16 1 0 -1.987133 1.027712 1.527178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086758 0.000000 3 H 1.084887 1.751621 0.000000 4 C 1.507892 2.130697 2.138932 0.000000 5 C 2.506746 3.198771 2.637527 1.315827 0.000000 6 H 2.195523 2.529976 3.073709 1.077360 2.072938 7 H 3.486709 4.101506 3.708390 2.091165 1.073334 8 H 2.768075 3.514206 2.451229 2.093027 1.074958 9 C 1.552492 2.159090 2.170580 2.534022 3.577693 10 H 2.159090 2.414398 2.517929 3.452223 4.486250 11 H 2.170580 2.517929 3.060124 2.736509 3.925135 12 C 2.534022 3.452223 2.736509 3.088402 3.712401 13 C 3.577693 4.486250 3.925135 3.712401 4.231859 14 H 2.850081 3.798147 2.619361 3.531873 3.897413 15 H 4.450909 5.425243 4.628049 4.498688 4.773202 16 H 3.882279 4.656016 4.472683 3.841806 4.512288 6 7 8 9 10 6 H 0.000000 7 H 2.415821 0.000000 8 H 3.043185 1.824830 0.000000 9 C 2.850082 4.450909 3.882279 0.000000 10 H 3.798147 5.425243 4.656016 1.086758 0.000000 11 H 2.619361 4.628049 4.472683 1.084887 1.751621 12 C 3.531873 4.498688 3.841806 1.507892 2.130697 13 C 3.897413 4.773202 4.512288 2.506746 3.198771 14 H 4.210369 4.758467 3.721850 2.195523 2.529976 15 H 4.758467 5.227612 4.919006 3.486709 4.101506 16 H 3.721850 4.919006 5.012366 2.768075 3.514206 11 12 13 14 15 11 H 0.000000 12 C 2.138932 0.000000 13 C 2.637527 1.315827 0.000000 14 H 3.073709 1.077360 2.072938 0.000000 15 H 3.708390 2.091165 1.073334 2.415821 0.000000 16 H 2.451229 2.093027 1.074958 3.043185 1.824830 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): 5.5326979 2.2748129 1.8233823 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.16956 -11.16933 -11.16858 -11.16838 -11.15421 Alpha occ. eigenvalues -- -11.15420 -1.09879 -1.04755 -0.97663 -0.86529 Alpha occ. eigenvalues -- -0.75725 -0.75501 -0.64811 -0.63606 -0.60050 Alpha occ. eigenvalues -- -0.59509 -0.55594 -0.51982 -0.50200 -0.47245 Alpha occ. eigenvalues -- -0.46663 -0.36019 -0.35703 Alpha virt. eigenvalues -- 0.19226 0.19375 0.28429 0.28987 0.30611 Alpha virt. eigenvalues -- 0.32733 0.33149 0.35859 0.36338 0.37605 Alpha virt. eigenvalues -- 0.38446 0.38619 0.43687 0.50319 0.52774 Alpha virt. eigenvalues -- 0.59479 0.61904 0.84927 0.89772 0.93256 Alpha virt. eigenvalues -- 0.94328 0.95039 1.01877 1.02722 1.05435 Alpha virt. eigenvalues -- 1.08895 1.09175 1.11825 1.12264 1.14754 Alpha virt. eigenvalues -- 1.19776 1.22826 1.28142 1.30643 1.34600 Alpha virt. eigenvalues -- 1.34964 1.37097 1.40117 1.40354 1.44198 Alpha virt. eigenvalues -- 1.46271 1.48948 1.62490 1.62996 1.66645 Alpha virt. eigenvalues -- 1.71653 1.77846 1.97616 2.18223 2.27660 Alpha virt. eigenvalues -- 2.48300 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.459646 0.387635 0.391173 0.268844 -0.078620 -0.041344 2 H 0.387635 0.504488 -0.023300 -0.048455 0.000915 -0.000441 3 H 0.391173 -0.023300 0.500306 -0.049950 0.001887 0.002264 4 C 0.268844 -0.048455 -0.049950 5.267896 0.548312 0.398272 5 C -0.078620 0.000915 0.001887 0.548312 5.185862 -0.040426 6 H -0.041344 -0.000441 0.002264 0.398272 -0.040426 0.462423 7 H 0.002621 -0.000063 0.000054 -0.051179 0.396277 -0.002170 8 H -0.002003 0.000067 0.002350 -0.054759 0.399826 0.002328 9 C 0.246645 -0.044728 -0.041275 -0.091708 0.000742 -0.000211 10 H -0.044728 -0.001539 -0.000989 0.003914 -0.000048 -0.000032 11 H -0.041275 -0.000989 0.002894 -0.001501 0.000118 0.001932 12 C -0.091708 0.003914 -0.001501 0.001075 0.000818 0.000144 13 C 0.000742 -0.000048 0.000118 0.000818 -0.000011 0.000025 14 H -0.000211 -0.000032 0.001932 0.000144 0.000025 0.000013 15 H -0.000071 0.000001 0.000000 0.000007 0.000009 0.000000 16 H -0.000006 0.000000 0.000006 0.000060 0.000002 0.000032 7 8 9 10 11 12 1 C 0.002621 -0.002003 0.246645 -0.044728 -0.041275 -0.091708 2 H -0.000063 0.000067 -0.044728 -0.001539 -0.000989 0.003914 3 H 0.000054 0.002350 -0.041275 -0.000989 0.002894 -0.001501 4 C -0.051179 -0.054759 -0.091708 0.003914 -0.001501 0.001075 5 C 0.396277 0.399826 0.000742 -0.000048 0.000118 0.000818 6 H -0.002170 0.002328 -0.000211 -0.000032 0.001932 0.000144 7 H 0.467699 -0.021811 -0.000071 0.000001 0.000000 0.000007 8 H -0.021811 0.471516 -0.000006 0.000000 0.000006 0.000060 9 C -0.000071 -0.000006 5.459646 0.387635 0.391173 0.268844 10 H 0.000001 0.000000 0.387635 0.504488 -0.023300 -0.048455 11 H 0.000000 0.000006 0.391173 -0.023300 0.500306 -0.049950 12 C 0.000007 0.000060 0.268844 -0.048455 -0.049950 5.267896 13 C 0.000009 0.000002 -0.078620 0.000915 0.001887 0.548312 14 H 0.000000 0.000032 -0.041344 -0.000441 0.002264 0.398272 15 H 0.000000 0.000000 0.002621 -0.000063 0.000054 -0.051179 16 H 0.000000 0.000000 -0.002003 0.000067 0.002350 -0.054759 13 14 15 16 1 C 0.000742 -0.000211 -0.000071 -0.000006 2 H -0.000048 -0.000032 0.000001 0.000000 3 H 0.000118 0.001932 0.000000 0.000006 4 C 0.000818 0.000144 0.000007 0.000060 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 -0.078620 -0.041344 0.002621 -0.002003 10 H 0.000915 -0.000441 -0.000063 0.000067 11 H 0.001887 0.002264 0.000054 0.002350 12 C 0.548312 0.398272 -0.051179 -0.054759 13 C 5.185862 -0.040426 0.396277 0.399826 14 H -0.040426 0.462423 -0.002170 0.002328 15 H 0.396277 -0.002170 0.467699 -0.021811 16 H 0.399826 0.002328 -0.021811 0.471516 Mulliken atomic charges: 1 1 C -0.457340 2 H 0.222575 3 H 0.214034 4 C -0.191790 5 C -0.415688 6 H 0.217192 7 H 0.208625 8 H 0.202393 9 C -0.457340 10 H 0.222575 11 H 0.214034 12 C -0.191790 13 C -0.415688 14 H 0.217192 15 H 0.208625 16 H 0.202393 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.020731 4 C 0.025402 5 C -0.004671 9 C -0.020731 12 C 0.025402 13 C -0.004671 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.098514 2 H -0.041564 3 H -0.019438 4 C 0.010917 5 C -0.129368 6 H 0.012441 7 H 0.033175 8 H 0.035323 9 C 0.098514 10 H -0.041564 11 H -0.019438 12 C 0.010917 13 C -0.129368 14 H 0.012441 15 H 0.033175 16 H 0.035323 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.037511 2 H 0.000000 3 H 0.000000 4 C 0.023358 5 C -0.060870 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.037511 10 H 0.000000 11 H 0.000000 12 C 0.023358 13 C -0.060870 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 723.7009 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.3631 Z= 0.0000 Tot= 0.3631 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.9476 YY= -38.1942 ZZ= -36.3211 XY= 0.0000 XZ= 0.5894 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1266 YY= 0.6267 ZZ= 2.4999 XY= 0.0000 XZ= 0.5894 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0001 YYY= -0.6044 ZZZ= 0.0000 XYY= 0.0001 XXY= 7.6814 XXZ= 0.0000 XZZ= 0.0000 YZZ= 1.1674 YYZ= 0.0000 XYZ= -0.9358 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -680.1631 YYYY= -258.7931 ZZZZ= -99.8385 XXXY= -0.0012 XXXZ= 38.0623 YYYX= -0.0006 YYYZ= 0.0002 ZZZX= 28.7154 ZZZY= 0.0001 XXYY= -131.7636 XXZZ= -117.7584 YYZZ= -63.0281 XXYZ= 0.0001 YYXZ= 11.5409 ZZXY= -0.0002 N-N= 2.192354463138D+02 E-N=-9.767321786922D+02 KE= 2.312753285603D+02 Exact polarizability: 49.838 0.000 62.045 -6.368 0.000 55.824 Approx polarizability: 36.611 0.000 52.554 -4.471 0.000 52.014 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000016924 -0.000000205 0.000031403 2 1 -0.000015103 0.000029874 0.000000434 3 1 0.000009138 -0.000001691 0.000039836 4 6 0.000154658 0.000370318 -0.000099159 5 6 0.000027592 -0.000378136 -0.000027463 6 1 -0.000028325 0.000063969 -0.000328672 7 1 0.000012410 -0.000007866 -0.000029070 8 1 0.000039674 -0.000076263 0.000340102 9 6 -0.000016924 -0.000000205 -0.000031403 10 1 0.000015103 0.000029874 -0.000000434 11 1 -0.000009138 -0.000001691 -0.000039836 12 6 -0.000154661 0.000370317 0.000099159 13 6 -0.000027588 -0.000378136 0.000027463 14 1 0.000028324 0.000063969 0.000328672 15 1 -0.000012410 -0.000007866 0.000029070 16 1 -0.000039673 -0.000076263 -0.000340102 ------------------------------------------------------------------- Cartesian Forces: Max 0.000378136 RMS 0.000152274 This type of calculation cannot be archived. OF ALL THE WONDERS OF THE UNIVERSE, THE GREATEST IS MAN. -- ARISTOTLE Job cpu time: 0 days 0 hours 12 minutes 26.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Sat Oct 27 14:53:59 2012.