Entering Link 1 = C:\G09W\l1.exe PID= 2164. 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 29-Oct-2012 ****************************************** %chk=\\ic.ac.uk\homes\adt10\Desktop\da hf irc calc all 29.chk -------------------------------------------------------- # irc=(maxpoints=100,calcall) hf/3-21g geom=connectivity -------------------------------------------------------- 1/10=4,18=10,38=1,42=100,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,18=10,42=100,44=3,71=1/23(3); 2/29=1/2; 7/8=1,9=1,25=1,44=-1/16; 99/5=20/99; 2/29=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,18=10,42=100,44=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 -1.52951 -0.68818 -0.2303 C -1.52979 0.68762 -0.2304 H -2.03731 -1.22117 0.5514 H -1.42361 -1.22318 -1.1518 H -1.42409 1.22272 -1.1519 H -2.03769 1.22053 0.5513 C 0.42819 -1.4124 0.494 H 0.35728 -2.4783 0.3807 H 0.12369 -1.04389 1.4521 C 1.2939 -0.697 -0.2906 H 1.82949 -1.20581 -1.0708 C 1.29361 0.6975 -0.2906 C 0.42762 1.4125 0.4941 H 1.82881 1.20659 -1.0709 H 0.35603 2.47841 0.3807 H 0.12331 1.04381 1.4522 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 = 100 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 -1.529505 -0.688176 -0.230304 2 6 0 -1.529791 0.687624 -0.230404 3 1 0 -2.037310 -1.221171 0.551396 4 1 0 -1.423610 -1.223177 -1.151804 5 1 0 -1.424086 1.222723 -1.151904 6 1 0 -2.037686 1.220529 0.551296 7 6 0 0.428188 -1.412396 0.493996 8 1 0 0.357278 -2.478295 0.380696 9 1 0 0.123692 -1.043893 1.452096 10 6 0 1.293895 -0.697004 -0.290604 11 1 0 1.829490 -1.205809 -1.070804 12 6 0 1.293609 0.697496 -0.290604 13 6 0 0.427616 1.412504 0.494096 14 1 0 1.828814 1.206591 -1.070904 15 1 0 0.356027 2.478405 0.380696 16 1 0 0.123313 1.043807 1.452196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375800 0.000000 3 H 1.073780 2.124214 0.000000 4 H 1.070795 2.124009 1.810393 0.000000 5 H 2.124146 1.070825 3.041364 2.445900 0.000000 6 H 2.124218 1.073778 2.441700 3.041272 1.810359 7 C 2.209449 2.961169 2.473569 2.484676 3.617148 8 H 2.671666 3.735976 2.709899 2.663727 4.384023 9 H 2.385386 2.926254 2.347896 3.034235 3.783382 10 C 2.824058 3.145476 3.475722 2.898854 3.437239 11 H 3.501033 3.946661 4.193317 3.254155 4.060801 12 C 3.145425 2.824059 3.935133 3.437140 2.898891 13 C 2.961070 2.209478 3.607685 3.617021 2.484780 14 H 3.946525 3.500856 4.844874 4.060613 3.253948 15 H 3.735745 2.671451 4.409542 4.383762 2.663532 16 H 2.926154 2.385532 3.257278 3.783253 3.034434 6 7 8 9 10 6 H 0.000000 7 C 3.607785 0.000000 8 H 4.409791 1.074247 0.000000 9 H 3.257392 1.070732 1.805539 0.000000 10 C 3.935119 1.369975 2.121531 2.127607 0.000000 11 H 4.844933 2.110669 2.427649 3.049752 1.074456 12 C 3.475613 2.411679 3.378314 2.727296 1.394500 13 C 2.473427 2.824900 3.893087 2.654057 2.411684 14 H 4.193036 3.357046 4.225038 3.786509 2.125719 15 H 2.709468 3.893119 4.956700 3.688965 3.378382 16 H 2.347928 2.654059 3.688910 2.087700 2.727276 11 12 13 14 15 11 H 0.000000 12 C 2.125665 0.000000 13 C 3.357041 1.370013 0.000000 14 H 2.412400 1.074472 2.110683 0.000000 15 H 4.225089 2.121636 1.074304 2.427706 0.000000 16 H 3.786468 2.127646 1.070744 3.049798 1.805641 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): 4.4455666 3.6243249 2.3546937 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 227.5590738849 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) = -231.603208532 A.U. after 12 cycles Convg = 0.6732D-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= 2.90D+01 3.38D+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= 9.01D-01 1.83D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.80D-03 2.02D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.05D-05 1.69D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.61D-07 1.09D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.64D-09 6.55D-06. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.31D-12 3.64D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.61D-14 2.51D-08. 1 vectors produced by pass 8 Test12= 2.30D-15 1.96D-09 XBig12= 1.04D-16 2.07D-09. Inverted reduced A of dimension 319 with in-core refinement. Isotropic polarizability for W= 0.000000 61.67 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 -- -11.17187 -11.17139 -11.16235 -11.16211 -11.15595 Alpha occ. eigenvalues -- -11.15555 -1.09753 -1.01491 -0.97893 -0.84876 Alpha occ. eigenvalues -- -0.79317 -0.71239 -0.67580 -0.63968 -0.59519 Alpha occ. eigenvalues -- -0.56721 -0.56499 -0.51452 -0.50039 -0.48109 Alpha occ. eigenvalues -- -0.47758 -0.30292 -0.30087 Alpha virt. eigenvalues -- 0.14242 0.17297 0.26625 0.28093 0.31645 Alpha virt. eigenvalues -- 0.32850 0.33400 0.33554 0.35653 0.39611 Alpha virt. eigenvalues -- 0.39624 0.43800 0.44672 0.49574 0.53399 Alpha virt. eigenvalues -- 0.60225 0.66368 0.83945 0.88186 0.92840 Alpha virt. eigenvalues -- 0.97466 1.00367 1.00717 1.02724 1.06613 Alpha virt. eigenvalues -- 1.08576 1.08641 1.10663 1.12710 1.18704 Alpha virt. eigenvalues -- 1.20798 1.30193 1.31993 1.32448 1.33317 Alpha virt. eigenvalues -- 1.37292 1.38086 1.39956 1.42613 1.44084 Alpha virt. eigenvalues -- 1.47239 1.52607 1.57275 1.63117 1.67555 Alpha virt. eigenvalues -- 1.78625 1.88044 1.92908 2.21319 2.29895 Alpha virt. eigenvalues -- 2.77302 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.343605 0.439471 0.392413 0.396630 -0.046139 -0.049504 2 C 0.439471 5.343607 -0.049502 -0.046158 0.396630 0.392406 3 H 0.392413 -0.049502 0.478589 -0.024572 0.002163 -0.002416 4 H 0.396630 -0.046158 -0.024572 0.461731 -0.002518 0.002164 5 H -0.046139 0.396630 0.002163 -0.002518 0.461730 -0.024580 6 H -0.049504 0.392406 -0.002416 0.002164 -0.024580 0.478609 7 C 0.057132 -0.016163 -0.010780 -0.010065 0.000841 0.001090 8 H -0.005136 0.000408 -0.000034 -0.000223 -0.000011 -0.000009 9 H -0.018162 -0.004678 -0.001613 0.000591 0.000012 0.000160 10 C -0.028697 -0.023496 0.000491 -0.003436 0.000717 0.000116 11 H 0.000679 -0.000030 -0.000007 0.000067 0.000006 0.000001 12 C -0.023503 -0.028695 0.000116 0.000717 -0.003435 0.000491 13 C -0.016166 0.057126 0.001090 0.000841 -0.010061 -0.010779 14 H -0.000030 0.000679 0.000001 0.000006 0.000067 -0.000007 15 H 0.000408 -0.005140 -0.000009 -0.000011 -0.000223 -0.000035 16 H -0.004678 -0.018154 0.000160 0.000012 0.000591 -0.001613 7 8 9 10 11 12 1 C 0.057132 -0.005136 -0.018162 -0.028697 0.000679 -0.023503 2 C -0.016163 0.000408 -0.004678 -0.023496 -0.000030 -0.028695 3 H -0.010780 -0.000034 -0.001613 0.000491 -0.000007 0.000116 4 H -0.010065 -0.000223 0.000591 -0.003436 0.000067 0.000717 5 H 0.000841 -0.000011 0.000012 0.000717 0.000006 -0.003435 6 H 0.001090 -0.000009 0.000160 0.000116 0.000001 0.000491 7 C 5.308046 0.391037 0.400329 0.464850 -0.038991 -0.101937 8 H 0.391037 0.470309 -0.024174 -0.046105 -0.002546 0.003348 9 H 0.400329 -0.024174 0.464851 -0.053646 0.001903 0.000360 10 C 0.464850 -0.046105 -0.053646 5.237728 0.406086 0.426745 11 H -0.038991 -0.002546 0.001903 0.406086 0.451162 -0.038914 12 C -0.101937 0.003348 0.000360 0.426745 -0.038914 5.237725 13 C -0.029693 0.000195 -0.000046 -0.101943 0.002420 0.464850 14 H 0.002419 -0.000044 0.000042 -0.038910 -0.001633 0.406084 15 H 0.000195 -0.000001 -0.000035 0.003348 -0.000044 -0.046098 16 H -0.000046 -0.000035 0.004265 0.000360 0.000042 -0.053644 13 14 15 16 1 C -0.016166 -0.000030 0.000408 -0.004678 2 C 0.057126 0.000679 -0.005140 -0.018154 3 H 0.001090 0.000001 -0.000009 0.000160 4 H 0.000841 0.000006 -0.000011 0.000012 5 H -0.010061 0.000067 -0.000223 0.000591 6 H -0.010779 -0.000007 -0.000035 -0.001613 7 C -0.029693 0.002419 0.000195 -0.000046 8 H 0.000195 -0.000044 -0.000001 -0.000035 9 H -0.000046 0.000042 -0.000035 0.004265 10 C -0.101943 -0.038910 0.003348 0.000360 11 H 0.002420 -0.001633 -0.000044 0.000042 12 C 0.464850 0.406084 -0.046098 -0.053644 13 C 5.308056 -0.038993 0.391026 0.400325 14 H -0.038993 0.451165 -0.002544 0.001903 15 H 0.391026 -0.002544 0.470308 -0.024169 16 H 0.400325 0.001903 -0.024169 0.464841 Mulliken atomic charges: 1 1 C -0.438324 2 C -0.438311 3 H 0.213909 4 H 0.224222 5 H 0.224210 6 H 0.213904 7 C -0.418262 8 H 0.213020 9 H 0.229842 10 C -0.244209 11 H 0.219799 12 C -0.244210 13 C -0.418248 14 H 0.219794 15 H 0.213023 16 H 0.229841 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.000193 2 C -0.000197 7 C 0.024600 10 C -0.024409 12 C -0.024417 13 C 0.024617 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.048051 2 C -0.048049 3 H 0.023906 4 H 0.009107 5 H 0.009104 6 H 0.023907 7 C 0.065685 8 H 0.016418 9 H 0.012580 10 C -0.109127 11 H 0.029494 12 C -0.109209 13 C 0.065732 14 H 0.029498 15 H 0.016424 16 H 0.012581 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.015038 2 C -0.015038 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.094684 8 H 0.000000 9 H 0.000000 10 C -0.079634 11 H 0.000000 12 C -0.079711 13 C 0.094738 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 597.2117 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5723 Y= 0.0000 Z= 0.0644 Tot= 0.5759 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4395 YY= -35.8790 ZZ= -37.4485 XY= -0.0020 XZ= -3.1320 YZ= -0.0011 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.8505 YY= 2.7100 ZZ= 1.1405 XY= -0.0020 XZ= -3.1320 YZ= -0.0011 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5899 YYY= -0.0005 ZZZ= 0.4231 XYY= -1.5869 XXY= -0.0011 XXZ= -2.4926 XZZ= -1.1431 YZZ= 0.0000 YYZ= -1.1566 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -423.1457 YYYY= -301.8563 ZZZZ= -99.5495 XXXY= -0.0090 XXXZ= -20.6169 YYYX= -0.0111 YYYZ= -0.0053 ZZZX= -4.3661 ZZZY= -0.0016 XXYY= -119.1844 XXZZ= -80.1975 YYZZ= -69.6670 XXYZ= -0.0023 YYXZ= -5.4963 ZZXY= -0.0002 N-N= 2.275590738849D+02 E-N=-9.934188423100D+02 KE= 2.311845642715D+02 Exact polarizability: 65.859 -0.003 73.833 -7.845 -0.002 45.330 Approx polarizability: 63.456 -0.003 72.908 -9.114 -0.002 42.211 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 -0.000026595 -0.000071616 -0.000013898 2 6 -0.000006108 0.000094524 0.000016014 3 1 0.000003206 0.000009641 -0.000010875 4 1 -0.000003745 -0.000006869 0.000000289 5 1 0.000001032 -0.000022618 0.000012570 6 1 -0.000007613 -0.000012785 -0.000009452 7 6 0.000000413 -0.000005945 -0.000014410 8 1 0.000004654 -0.000033928 -0.000002790 9 1 -0.000005353 0.000018128 0.000036767 10 6 0.000028504 0.000064844 -0.000006788 11 1 -0.000001766 -0.000008630 -0.000008577 12 6 -0.000008876 -0.000028277 0.000013097 13 6 -0.000000209 0.000025841 -0.000056650 14 1 0.000002661 -0.000003592 0.000003622 15 1 0.000022731 -0.000009247 0.000012353 16 1 -0.000002936 -0.000009471 0.000028729 ------------------------------------------------------------------- Cartesian Forces: Max 0.000094524 RMS 0.000025621 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 0.2647 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 -1.540313 -0.695509 -0.220502 2 6 0 -1.540602 0.694953 -0.220600 3 1 0 -2.075572 -1.218998 0.550315 4 1 0 -1.461821 -1.221905 -1.150687 5 1 0 -1.462288 1.221443 -1.150782 6 1 0 -2.075949 1.218341 0.550220 7 6 0 0.382739 -1.407640 0.493744 8 1 0 0.323440 -2.475059 0.383604 9 1 0 0.108427 -1.047936 1.465711 10 6 0 1.267239 -0.691599 -0.288928 11 1 0 1.808116 -1.205630 -1.062078 12 6 0 1.266957 0.692085 -0.288929 13 6 0 0.382170 1.407736 0.493843 14 1 0 1.807451 1.206408 -1.062174 15 1 0 0.322200 2.475166 0.383608 16 1 0 0.108034 1.047850 1.465803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390462 0.000000 3 H 1.074571 2.131599 0.000000 4 H 1.071681 2.132045 1.808344 0.000000 5 H 2.132185 1.071710 3.037367 2.443348 0.000000 6 H 2.131605 1.074567 2.437339 3.037275 1.808313 7 C 2.171499 2.937759 2.466188 2.478115 3.608417 8 H 2.646756 3.726754 2.713069 2.666759 4.382613 9 H 2.384505 2.932679 2.374251 3.056384 3.803060 10 C 2.808389 3.132278 3.486670 2.910605 3.442796 11 H 3.490051 3.941347 4.205119 3.271178 4.073586 12 C 3.132230 2.808392 3.940694 3.442704 2.910634 13 C 2.937664 2.171530 3.597697 3.608296 2.478209 14 H 3.941221 3.489884 4.853925 4.073411 3.270974 15 H 3.726537 2.646555 4.407261 4.382365 2.666566 16 H 2.932570 2.384636 3.277934 3.802926 3.056560 6 7 8 9 10 6 H 0.000000 7 C 3.597793 0.000000 8 H 4.407497 1.074724 0.000000 9 H 3.278053 1.072079 1.803847 0.000000 10 C 3.940678 1.381170 2.126919 2.132739 0.000000 11 H 4.853978 2.119691 2.430166 3.050168 1.074494 12 C 3.486565 2.408995 3.372435 2.729216 1.383683 13 C 2.466049 2.815376 3.884804 2.655144 2.409001 14 H 4.204848 3.359156 4.224424 3.789320 2.119474 15 H 2.712653 3.884839 4.950225 3.691732 3.372507 16 H 2.374266 2.655144 3.691671 2.095785 2.729197 11 12 13 14 15 11 H 0.000000 12 C 2.119419 0.000000 13 C 3.359151 1.381208 0.000000 14 H 2.412039 1.074510 2.119704 0.000000 15 H 4.224478 2.127028 1.074781 2.430226 0.000000 16 H 3.789279 2.132781 1.072089 3.050217 1.803952 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): 4.4599176 3.6618055 2.3728951 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 227.8277271282 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) = -231.604172696 A.U. after 11 cycles Convg = 0.4255D-08 -V/T = 2.0021 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 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= 2.95D+01 3.45D+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= 8.94D-01 1.88D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.91D-03 2.06D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.77D-05 1.75D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.57D-07 1.14D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.74D-09 6.39D-06. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.48D-12 4.15D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.59D-14 2.14D-08. Inverted reduced A of dimension 317 with in-core refinement. Isotropic polarizability for W= 0.000000 62.52 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 0.010410933 -0.006007876 0.003656008 2 6 0.010429192 0.006032951 0.003687015 3 1 -0.000456886 0.000327634 -0.000498870 4 1 -0.000597751 0.000254042 0.000055245 5 1 -0.000592513 -0.000283457 0.000067520 6 1 -0.000467748 -0.000331138 -0.000497225 7 6 -0.011478153 0.002704658 -0.001931341 8 1 -0.000225694 0.000146412 -0.000033352 9 1 0.000839545 -0.000372171 0.000211039 10 6 0.001114428 0.003560861 -0.001799055 11 1 0.000391681 0.000011932 0.000319942 12 6 0.001079353 -0.003523934 -0.001779403 13 6 -0.011477015 -0.002687620 -0.001974854 14 1 0.000396578 -0.000024008 0.000332355 15 1 -0.000207025 -0.000189388 -0.000018040 16 1 0.000841075 0.000381103 0.000203018 ------------------------------------------------------------------- Cartesian Forces: Max 0.011478153 RMS 0.003653233 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 = 0.26465 NET REACTION COORDINATE UP TO THIS POINT = 0.26465 # 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 -1.523922 -0.704010 -0.214739 2 6 0 -1.524187 0.703459 -0.214796 3 1 0 -2.087192 -1.216079 0.544384 4 1 0 -1.472980 -1.219899 -1.153464 5 1 0 -1.473387 1.219303 -1.153555 6 1 0 -2.087663 1.215387 0.544274 7 6 0 0.365102 -1.403543 0.490152 8 1 0 0.319454 -2.472552 0.383296 9 1 0 0.122558 -1.053188 1.475017 10 6 0 1.268867 -0.686113 -0.291607 11 1 0 1.816077 -1.205700 -1.056500 12 6 0 1.268571 0.686613 -0.291595 13 6 0 0.364525 1.403636 0.490216 14 1 0 1.815520 1.206454 -1.056503 15 1 0 0.318406 2.472630 0.383397 16 1 0 0.122137 1.053133 1.475066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407469 0.000000 3 H 1.075061 2.139616 0.000000 4 H 1.072354 2.140800 1.805536 0.000000 5 H 2.140809 1.072355 3.031640 2.439203 0.000000 6 H 2.139624 1.075064 2.431467 3.031628 1.805540 7 C 2.134157 2.916474 2.460047 2.472599 3.600158 8 H 2.623627 3.720721 2.719672 2.672749 4.382463 9 H 2.384972 2.941606 2.403249 3.079358 3.823696 10 C 2.793904 3.120571 3.498983 2.923260 3.448698 11 H 3.480782 3.938365 4.218821 3.290517 4.087864 12 C 3.120537 2.793865 3.947182 3.448726 2.923194 13 C 2.916396 2.134134 3.588421 3.600146 2.472627 14 H 3.938313 3.480678 4.864429 4.087888 3.290364 15 H 3.720615 2.623539 4.406745 4.382440 2.672746 16 H 2.941513 2.385014 3.301005 3.823643 3.079442 6 7 8 9 10 6 H 0.000000 7 C 3.588562 0.000000 8 H 4.406928 1.075306 0.000000 9 H 3.301180 1.073095 1.801448 0.000000 10 C 3.947238 1.393788 2.132661 2.137693 0.000000 11 H 4.864496 2.129931 2.432655 3.049565 1.074463 12 C 3.498940 2.407517 3.366991 2.731515 1.372726 13 C 2.459997 2.807179 3.877924 2.657887 2.407516 14 H 4.218697 3.362728 4.224490 3.792189 2.113221 15 H 2.719505 3.877924 4.945182 3.696131 3.366996 16 H 2.403313 2.657884 3.696126 2.106321 2.731502 11 12 13 14 15 11 H 0.000000 12 C 2.113218 0.000000 13 C 3.362732 1.393789 0.000000 14 H 2.412153 1.074464 2.129932 0.000000 15 H 4.224503 2.132670 1.075307 2.432666 0.000000 16 H 3.792174 2.137695 1.073095 3.049574 1.801454 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): 4.4702604 3.6960401 2.3887657 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 228.0165052937 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) = -231.607268336 A.U. after 11 cycles Convg = 0.3616D-08 -V/T = 2.0025 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 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= 2.98D+01 3.45D+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= 8.64D-01 1.90D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.00D-03 2.21D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.67D-05 1.62D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.40D-07 1.00D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.65D-09 6.20D-06. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.99D-12 4.33D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.44D-14 1.95D-08. Inverted reduced A of dimension 319 with in-core refinement. Isotropic polarizability for W= 0.000000 62.96 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 0.022195286 -0.012006553 0.007900954 2 6 0.022197853 0.012011902 0.007912076 3 1 -0.001124494 0.000508923 -0.000857240 4 1 -0.001209388 0.000396043 -0.000087853 5 1 -0.001208165 -0.000397693 -0.000087000 6 1 -0.001124489 -0.000511422 -0.000859050 7 6 -0.024155914 0.005617834 -0.004560447 8 1 -0.000471398 0.000345417 -0.000063170 9 1 0.001677090 -0.000730442 0.000665390 10 6 0.002153914 0.006913276 -0.003718656 11 1 0.000928864 0.000006148 0.000717513 12 6 0.002158467 -0.006910124 -0.003715341 13 6 -0.024156599 -0.005621660 -0.004570301 14 1 0.000931079 -0.000006012 0.000720055 15 1 -0.000467535 -0.000346556 -0.000061688 16 1 0.001675428 0.000730919 0.000664758 ------------------------------------------------------------------- Cartesian Forces: Max 0.024156599 RMS 0.007667592 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 = 0.26460 NET REACTION COORDINATE UP TO THIS POINT = 0.52925 # 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 -1.507536 -0.712683 -0.208891 2 6 0 -1.507801 0.712135 -0.208944 3 1 0 -2.098165 -1.212693 0.538272 4 1 0 -1.483348 -1.217332 -1.155707 5 1 0 -1.483746 1.216727 -1.155795 6 1 0 -2.098642 1.211989 0.538158 7 6 0 0.347370 -1.399539 0.486589 8 1 0 0.315380 -2.469937 0.382749 9 1 0 0.136588 -1.058800 1.483194 10 6 0 1.270438 -0.681048 -0.294354 11 1 0 1.824747 -1.206012 -1.050287 12 6 0 1.270145 0.681551 -0.294340 13 6 0 0.346793 1.399628 0.486648 14 1 0 1.824205 1.206770 -1.050278 15 1 0 0.314356 2.470017 0.382857 16 1 0 0.136156 1.058750 1.483237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424818 0.000000 3 H 1.075689 2.147516 0.000000 4 H 1.073180 2.149373 1.802106 0.000000 5 H 2.149375 1.073181 3.024806 2.434059 0.000000 6 H 2.147522 1.075689 2.424682 3.024792 1.802108 7 C 2.096698 2.895616 2.453207 2.466144 3.590997 8 H 2.600193 3.714790 2.725811 2.677926 4.381262 9 H 2.384553 2.950179 2.431190 3.100504 3.842885 10 C 2.779468 3.109158 3.510470 2.934769 3.453862 11 H 3.472093 3.936117 4.232352 3.309794 4.102063 12 C 3.109131 2.779426 3.953089 3.453901 2.934695 13 C 2.895542 2.096667 3.578367 3.590992 2.466160 14 H 3.936080 3.471997 4.874657 4.102109 3.309649 15 H 3.714705 2.600121 4.405311 4.381262 2.677939 16 H 2.950084 2.384578 3.323343 3.842834 3.100569 6 7 8 9 10 6 H 0.000000 7 C 3.578507 0.000000 8 H 4.405477 1.075898 0.000000 9 H 3.323526 1.074130 1.798403 0.000000 10 C 3.953146 1.406469 2.137926 2.141959 0.000000 11 H 4.874716 2.140580 2.435013 3.047963 1.074374 12 C 3.510433 2.406720 3.361830 2.733752 1.362599 13 C 2.453164 2.799168 3.871087 2.661045 2.406719 14 H 4.232243 3.366875 4.224724 3.794646 2.107590 15 H 2.725676 3.871087 4.939954 3.700660 3.361832 16 H 2.431251 2.661034 3.700652 2.117550 2.733737 11 12 13 14 15 11 H 0.000000 12 C 2.107589 0.000000 13 C 3.366879 1.406469 0.000000 14 H 2.412783 1.074374 2.140579 0.000000 15 H 4.224733 2.137928 1.075898 2.435017 0.000000 16 H 3.794631 2.141959 1.074130 3.047968 1.798406 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): 4.4800503 3.7305574 2.4042156 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 228.2146851673 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) = -231.612517969 A.U. after 11 cycles Convg = 0.3212D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 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= 2.90D+01 3.36D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 8.18D-01 1.89D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.07D-03 2.27D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.87D-05 1.46D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.29D-07 8.23D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.47D-09 5.45D-06. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.84D-12 3.76D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.21D-14 2.25D-08. Inverted reduced A of dimension 318 with in-core refinement. Isotropic polarizability for W= 0.000000 62.94 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 0.033179100 -0.017760384 0.011974201 2 6 0.033178408 0.017768312 0.011981825 3 1 -0.001639450 0.000719044 -0.001178128 4 1 -0.001635616 0.000565331 -0.000161928 5 1 -0.001634243 -0.000566063 -0.000161236 6 1 -0.001639820 -0.000720783 -0.001178365 7 6 -0.036063003 0.008228101 -0.007090216 8 1 -0.000729051 0.000494500 -0.000134153 9 1 0.002383670 -0.001062127 0.001011823 10 6 0.002983903 0.009407831 -0.005580109 11 1 0.001514867 -0.000053529 0.001156161 12 6 0.002990998 -0.009405578 -0.005577696 13 6 -0.036061898 -0.008237579 -0.007097563 14 1 0.001516787 0.000054239 0.001157721 15 1 -0.000726379 -0.000494279 -0.000133326 16 1 0.002381730 0.001062966 0.001010988 ------------------------------------------------------------------- Cartesian Forces: Max 0.036063003 RMS 0.011414332 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 = 0.26462 NET REACTION COORDINATE UP TO THIS POINT = 0.79387 # 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 -1.491042 -0.721353 -0.202912 2 6 0 -1.491307 0.720809 -0.202961 3 1 0 -2.108067 -1.208938 0.532178 4 1 0 -1.492427 -1.214363 -1.157268 5 1 0 -1.492817 1.213754 -1.157352 6 1 0 -2.108545 1.208224 0.532063 7 6 0 0.329523 -1.395527 0.482921 8 1 0 0.310894 -2.467169 0.381798 9 1 0 0.150046 -1.064590 1.490139 10 6 0 1.271844 -0.676530 -0.297109 11 1 0 1.834093 -1.206656 -1.043359 12 6 0 1.271554 0.677033 -0.297094 13 6 0 0.328947 1.395610 0.482977 14 1 0 1.833561 1.207418 -1.043342 15 1 0 0.309883 2.467250 0.381910 16 1 0 0.149605 1.064545 1.490177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.442162 0.000000 3 H 1.076483 2.155167 0.000000 4 H 1.074177 2.157683 1.798129 0.000000 5 H 2.157683 1.074178 3.017031 2.428117 0.000000 6 H 2.155172 1.076483 2.417162 3.017014 1.798131 7 C 2.058964 2.874846 2.445217 2.458158 3.580470 8 H 2.576186 3.708514 2.730775 2.681457 4.378533 9 H 2.382730 2.957749 2.457153 3.119121 3.859930 10 C 2.764854 3.097810 3.520649 2.944543 3.457823 11 H 3.463870 3.934422 4.245344 3.328479 4.115788 12 C 3.097788 2.764811 3.958082 3.457871 2.944463 13 C 2.874776 2.058930 3.567230 3.580470 2.458165 14 H 3.934395 3.463781 4.884411 4.115847 3.328337 15 H 3.708441 2.576124 4.402660 4.378546 2.681475 16 H 2.957651 2.382743 3.344184 3.859878 3.119170 6 7 8 9 10 6 H 0.000000 7 C 3.567368 0.000000 8 H 4.402815 1.076564 0.000000 9 H 3.344373 1.075277 1.794859 0.000000 10 C 3.958138 1.418933 2.142599 2.145525 0.000000 11 H 4.884465 2.151496 2.437232 3.045457 1.074266 12 C 3.520616 2.406522 3.357048 2.735915 1.353563 13 C 2.445177 2.791137 3.864146 2.664389 2.406523 14 H 4.245245 3.371488 4.225178 3.796679 2.102772 15 H 2.730657 3.864147 4.934419 3.705079 3.357050 16 H 2.457207 2.664374 3.705067 2.129135 2.735901 11 12 13 14 15 11 H 0.000000 12 C 2.102771 0.000000 13 C 3.371491 1.418933 0.000000 14 H 2.414074 1.074266 2.151495 0.000000 15 H 4.225185 2.142600 1.076564 2.437235 0.000000 16 H 3.796664 2.145524 1.075277 3.045462 1.794861 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): 4.4898981 3.7661925 2.4195928 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 228.4393725994 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) = -231.619618101 A.U. after 11 cycles Convg = 0.3043D-08 -V/T = 2.0030 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 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= 2.73D+01 3.21D+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= 7.67D-01 1.85D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.15D-03 2.31D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.16D-05 1.55D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.23D-07 8.13D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.39D-09 5.23D-06. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.45D-12 3.34D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.00D-14 2.37D-08. Inverted reduced A of dimension 316 with in-core refinement. Isotropic polarizability for W= 0.000000 62.55 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 0.042214829 -0.022089277 0.015475496 2 6 0.042211312 0.022100606 0.015482403 3 1 -0.001843324 0.000924559 -0.001398315 4 1 -0.001736315 0.000742492 -0.000115148 5 1 -0.001734822 -0.000743036 -0.000114482 6 1 -0.001843576 -0.000926355 -0.001398459 7 6 -0.045690468 0.010420397 -0.009408400 8 1 -0.001043135 0.000647465 -0.000270325 9 1 0.002803731 -0.001317847 0.001106736 10 6 0.003237554 0.010442297 -0.006997874 11 1 0.002052125 -0.000152874 0.001605920 12 6 0.003245251 -0.010439984 -0.006995728 13 6 -0.045687713 -0.010433661 -0.009415245 14 1 0.002053677 0.000153755 0.001607137 15 1 -0.001040879 -0.000647365 -0.000269729 16 1 0.002801754 0.001318829 0.001106013 ------------------------------------------------------------------- Cartesian Forces: Max 0.045690468 RMS 0.014422215 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 = 0.26462 NET REACTION COORDINATE UP TO THIS POINT = 1.05850 # 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 -1.474353 -0.729867 -0.196760 2 6 0 -1.474621 0.729328 -0.196806 3 1 0 -2.116450 -1.204903 0.526317 4 1 0 -1.499722 -1.211080 -1.158024 5 1 0 -1.500106 1.210468 -1.158105 6 1 0 -2.116930 1.204181 0.526202 7 6 0 0.311568 -1.391439 0.479055 8 1 0 0.305626 -2.464163 0.380264 9 1 0 0.162467 -1.070384 1.495688 10 6 0 1.272989 -0.672640 -0.299826 11 1 0 1.844049 -1.207691 -1.035631 12 6 0 1.272702 0.673145 -0.299810 13 6 0 0.310993 1.391517 0.479108 14 1 0 1.843522 1.208458 -1.035610 15 1 0 0.304624 2.464244 0.380379 16 1 0 0.162017 1.070343 1.495722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459195 0.000000 3 H 1.077398 2.162429 0.000000 4 H 1.075286 2.165583 1.793710 0.000000 5 H 2.165583 1.075286 3.008517 2.421548 0.000000 6 H 2.162434 1.077398 2.409084 3.008496 1.793711 7 C 2.020871 2.853929 2.435631 2.448128 3.568246 8 H 2.551287 3.701442 2.733773 2.682504 4.373804 9 H 2.378973 2.963706 2.480169 3.134463 3.874152 10 C 2.749871 3.086339 3.529038 2.952008 3.460173 11 H 3.455982 3.933095 4.257374 3.346012 4.128664 12 C 3.086320 2.749827 3.961805 3.460227 2.951924 13 C 2.853862 2.020834 3.554729 3.568249 2.448127 14 H 3.933074 3.455898 4.893394 4.128732 3.345872 15 H 3.701377 2.551232 4.398356 4.373826 2.682524 16 H 2.963606 2.378976 3.362723 3.874099 3.134500 6 7 8 9 10 6 H 0.000000 7 C 3.554865 0.000000 8 H 4.398502 1.077280 0.000000 9 H 3.362915 1.076499 1.790889 0.000000 10 C 3.961859 1.430964 2.146594 2.148332 0.000000 11 H 4.893445 2.162529 2.439308 3.042063 1.074150 12 C 3.529008 2.406847 3.352675 2.737942 1.345785 13 C 2.435595 2.782955 3.856950 2.667667 2.406848 14 H 4.257282 3.376471 4.225869 3.798228 2.098908 15 H 2.733668 3.856951 4.928406 3.709139 3.352678 16 H 2.480218 2.667648 3.709124 2.140727 2.737927 11 12 13 14 15 11 H 0.000000 12 C 2.098907 0.000000 13 C 3.376474 1.430964 0.000000 14 H 2.416149 1.074150 2.162528 0.000000 15 H 4.225875 2.146595 1.077280 2.439309 0.000000 16 H 3.798213 2.148331 1.076499 3.042068 1.790890 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): 4.5003283 3.8036942 2.4352101 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 228.7067241188 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) = -231.628093501 A.U. after 11 cycles Convg = 0.2688D-08 -V/T = 2.0033 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 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= 2.54D+01 3.00D+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 1.79D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.26D-03 2.40D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.33D-05 1.44D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.11D-07 8.57D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.36D-09 4.55D-06. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.34D-12 3.26D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.93D-14 2.19D-08. Inverted reduced A of dimension 316 with in-core refinement. Isotropic polarizability for W= 0.000000 61.92 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 0.048874676 -0.024544137 0.018216212 2 6 0.048869205 0.024558040 0.018222701 3 1 -0.001718001 0.001083513 -0.001481262 4 1 -0.001499871 0.000888978 0.000035091 5 1 -0.001498315 -0.000889321 0.000035739 6 1 -0.001718161 -0.001085272 -0.001481407 7 6 -0.052456228 0.012138528 -0.011472141 8 1 -0.001418736 0.000794820 -0.000466224 9 1 0.002883868 -0.001462915 0.000975754 10 6 0.002847456 0.010139459 -0.007842949 11 1 0.002482385 -0.000279792 0.002033894 12 6 0.002854981 -0.010137292 -0.007841025 13 6 -0.052452091 -0.012154420 -0.011478605 14 1 0.002483625 0.000280793 0.002034871 15 1 -0.001416736 -0.000794906 -0.000465781 16 1 0.002881942 0.001463922 0.000975132 ------------------------------------------------------------------- Cartesian Forces: Max 0.052456228 RMS 0.016533112 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 5 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26461 NET REACTION COORDINATE UP TO THIS POINT = 1.32311 # 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 -1.457431 -0.738091 -0.190414 2 6 0 -1.457700 0.737557 -0.190458 3 1 0 -2.122947 -1.200704 0.520896 4 1 0 -1.504841 -1.207578 -1.157906 5 1 0 -1.505219 1.206966 -1.157984 6 1 0 -2.123427 1.199976 0.520780 7 6 0 0.293540 -1.387242 0.474926 8 1 0 0.299287 -2.460876 0.378015 9 1 0 0.173447 -1.076026 1.499747 10 6 0 1.273800 -0.669397 -0.302473 11 1 0 1.854514 -1.209156 -1.027030 12 6 0 1.273515 0.669902 -0.302456 13 6 0 0.292967 1.387315 0.474978 14 1 0 1.853991 1.209928 -1.027005 15 1 0 0.298293 2.460957 0.378131 16 1 0 0.172990 1.075989 1.499779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.475648 0.000000 3 H 1.078371 2.169201 0.000000 4 H 1.076433 2.172954 1.788988 0.000000 5 H 2.172953 1.076433 2.999516 2.414545 0.000000 6 H 2.169205 1.078371 2.400679 2.999492 1.788988 7 C 1.982416 2.832729 2.424112 2.435692 3.554131 8 H 2.525303 3.693256 2.734166 2.680426 4.366761 9 H 2.372890 2.967578 2.499423 3.145962 3.885036 10 C 2.734391 3.074599 3.535266 2.956729 3.460575 11 H 3.448304 3.931959 4.268060 3.361903 4.140362 12 C 3.074583 2.734347 3.963966 3.460634 2.956641 13 C 2.832664 1.982378 3.540704 3.554137 2.435685 14 H 3.931943 3.448223 4.901344 4.140437 3.361764 15 H 3.693198 2.525254 4.392100 4.366789 2.680447 16 H 2.967475 2.372886 3.378294 3.884982 3.145988 6 7 8 9 10 6 H 0.000000 7 C 3.540838 0.000000 8 H 4.392239 1.078014 0.000000 9 H 3.378489 1.077746 1.786597 0.000000 10 C 3.964020 1.442415 2.149915 2.150377 0.000000 11 H 4.901392 2.173528 2.441246 3.037814 1.074035 12 C 3.535239 2.407596 3.348721 2.739772 1.339300 13 C 2.424078 2.774558 3.849418 2.670672 2.407598 14 H 4.267974 3.381730 4.226818 3.799249 2.096051 15 H 2.734072 3.849419 4.921833 3.712661 3.348724 16 H 2.499469 2.670649 3.712644 2.152015 2.739757 11 12 13 14 15 11 H 0.000000 12 C 2.096051 0.000000 13 C 3.381733 1.442415 0.000000 14 H 2.419084 1.074035 2.173526 0.000000 15 H 4.226823 2.149915 1.078014 2.441246 0.000000 16 H 3.799234 2.150376 1.077746 3.037819 1.786598 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): 4.5117534 3.8436291 2.4513052 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 229.0295010642 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) = -231.637456924 A.U. after 10 cycles Convg = 0.7505D-08 -V/T = 2.0035 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 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= 2.33D+01 2.78D+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= 6.84D-01 1.72D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.39D-03 2.45D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.36D-05 1.27D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.94D-07 9.31D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.32D-09 4.81D-06. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.17D-12 3.24D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.89D-14 2.08D-08. Inverted reduced A of dimension 316 with in-core refinement. Isotropic polarizability for W= 0.000000 61.16 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 0.053236201 -0.025240025 0.020172050 2 6 0.053229512 0.025255635 0.020178156 3 1 -0.001331622 0.001172319 -0.001428259 4 1 -0.001002015 0.000983664 0.000244484 5 1 -0.001000479 -0.000983761 0.000245097 6 1 -0.001331706 -0.001173923 -0.001428403 7 6 -0.056459372 0.013358275 -0.013236909 8 1 -0.001832170 0.000922346 -0.000699172 9 1 0.002664851 -0.001498091 0.000695137 10 6 0.001937441 0.008961886 -0.008169115 11 1 0.002782699 -0.000417081 0.002420354 12 6 0.001944373 -0.008960074 -0.008167386 13 6 -0.056454070 -0.013375722 -0.013242953 14 1 0.002783670 0.000418157 0.002421142 15 1 -0.001830371 -0.000922628 -0.000698851 16 1 0.002663059 0.001499023 0.000694625 ------------------------------------------------------------------- Cartesian Forces: Max 0.056459372 RMS 0.017801994 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 = 0.26460 NET REACTION COORDINATE UP TO THIS POINT = 1.58772 # 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 -1.440270 -0.745913 -0.183873 2 6 0 -1.440541 0.745385 -0.183915 3 1 0 -2.127303 -1.196473 0.516098 4 1 0 -1.507519 -1.203958 -1.156904 5 1 0 -1.507891 1.203345 -1.156980 6 1 0 -2.127784 1.195739 0.515982 7 6 0 0.275498 -1.382934 0.470497 8 1 0 0.291684 -2.457310 0.374968 9 1 0 0.182670 -1.081393 1.502308 10 6 0 1.274223 -0.666768 -0.305026 11 1 0 1.865371 -1.211063 -1.017495 12 6 0 1.273940 0.667274 -0.305009 13 6 0 0.274926 1.383002 0.470546 14 1 0 1.864852 1.211838 -1.017467 15 1 0 0.290696 2.457390 0.375085 16 1 0 0.182207 1.081359 1.502338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491298 0.000000 3 H 1.079341 2.175424 0.000000 4 H 1.077552 2.179708 1.784131 0.000000 5 H 2.179706 1.077552 2.990316 2.407303 0.000000 6 H 2.175428 1.079341 2.392212 2.990288 1.784132 7 C 1.943670 2.811190 2.410456 2.420664 3.538078 8 H 2.498169 3.683777 2.731506 2.674819 4.357263 9 H 2.364251 2.969054 2.514324 3.153279 3.892279 10 C 2.718348 3.062481 3.539097 2.958438 3.458802 11 H 3.440720 3.930852 4.277098 3.375777 4.150629 12 C 3.062468 2.718304 3.964369 3.458865 2.958346 13 C 2.811128 1.943632 3.525119 3.538087 2.420652 14 H 3.930840 3.440642 4.908063 4.150711 3.375638 15 H 3.683725 2.498125 4.383755 4.357296 2.674840 16 H 2.968950 2.364242 3.390431 3.892225 3.153297 6 7 8 9 10 6 H 0.000000 7 C 3.525250 0.000000 8 H 4.383889 1.078736 0.000000 9 H 3.390629 1.078971 1.782113 0.000000 10 C 3.964421 1.453197 2.152630 2.151710 0.000000 11 H 4.908109 2.184343 2.443067 3.032771 1.073930 12 C 3.539072 2.408662 3.345179 2.741368 1.334042 13 C 2.410425 2.765936 3.841538 2.673253 2.408664 14 H 4.277016 3.387172 4.228048 3.799726 2.094177 15 H 2.731421 3.841539 4.914700 3.715546 3.345182 16 H 2.514366 2.673227 3.715526 2.162752 2.741353 11 12 13 14 15 11 H 0.000000 12 C 2.094177 0.000000 13 C 3.387175 1.453197 0.000000 14 H 2.422901 1.073929 2.184341 0.000000 15 H 4.228052 2.152629 1.078736 2.443066 0.000000 16 H 3.799710 2.151709 1.078971 3.032778 1.782113 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): 4.5244618 3.8863797 2.4680394 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 229.4167594458 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) = -231.647291136 A.U. after 10 cycles Convg = 0.2793D-08 -V/T = 2.0036 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 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= 2.19D+01 2.72D+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= 6.54D-01 1.66D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.55D-03 2.46D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.31D-05 1.27D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.76D-07 9.50D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.26D-09 4.92D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.99D-12 3.20D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.88D-14 2.03D-08. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 60.37 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.055589817 -0.024527417 0.021393673 2 6 0.055582481 0.024543969 0.021399344 3 1 -0.000784092 0.001186359 -0.001265554 4 1 -0.000353050 0.001023777 0.000467961 5 1 -0.000351613 -0.001023610 0.000468531 6 1 -0.000784118 -0.001187724 -0.001265682 7 6 -0.058088390 0.014084246 -0.014661431 8 1 -0.002246074 0.001018235 -0.000941900 9 1 0.002232989 -0.001445598 0.000346589 10 6 0.000692400 0.007389649 -0.008094839 11 1 0.002952758 -0.000547336 0.002754211 12 6 0.000698569 -0.007388333 -0.008093288 13 6 -0.058082117 -0.014102341 -0.014666963 14 1 0.002953501 0.000548440 0.002754847 15 1 -0.002244454 -0.001018706 -0.000941685 16 1 0.002231394 0.001446391 0.000346187 ------------------------------------------------------------------- Cartesian Forces: Max 0.058088390 RMS 0.018363876 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 = 0.26460 NET REACTION COORDINATE UP TO THIS POINT = 1.85231 # 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 -1.422892 -0.753241 -0.177149 2 6 0 -1.423165 0.752718 -0.177190 3 1 0 -2.129384 -1.192340 0.512071 4 1 0 -1.507641 -1.200299 -1.155064 5 1 0 -1.508008 1.199688 -1.155138 6 1 0 -2.129865 1.191602 0.511955 7 6 0 0.257514 -1.378531 0.465750 8 1 0 0.282716 -2.453497 0.371084 9 1 0 0.189935 -1.086404 1.503435 10 6 0 1.274221 -0.664688 -0.307472 11 1 0 1.876496 -1.213396 -1.006979 12 6 0 1.273940 0.665194 -0.307454 13 6 0 0.256944 1.378592 0.465798 14 1 0 1.875980 1.214175 -1.006949 15 1 0 0.281733 2.453575 0.371202 16 1 0 0.189466 1.086373 1.503464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505959 0.000000 3 H 1.080261 2.181072 0.000000 4 H 1.078592 2.185783 1.779317 0.000000 5 H 2.185781 1.078593 2.981189 2.399986 0.000000 6 H 2.181075 1.080261 2.383943 2.981158 1.779317 7 C 1.904749 2.789314 2.394597 2.403035 3.520164 8 H 2.469924 3.672935 2.725549 2.665523 4.345320 9 H 2.352991 2.967989 2.524533 3.156320 3.895797 10 C 2.701711 3.049903 3.540423 2.957033 3.454741 11 H 3.433121 3.929621 4.284277 3.387401 4.159302 12 C 3.049892 2.701668 3.962912 3.454808 2.956939 13 C 2.789255 1.904710 3.508048 3.520175 2.403018 14 H 3.929612 3.433046 4.913418 4.159388 3.387262 15 H 3.672887 2.469884 4.373331 4.345358 2.665543 16 H 2.967884 2.352978 3.398891 3.895743 3.156331 6 7 8 9 10 6 H 0.000000 7 C 3.508176 0.000000 8 H 4.373459 1.079421 0.000000 9 H 3.399091 1.080137 1.777575 0.000000 10 C 3.962963 1.463262 2.154845 2.152419 0.000000 11 H 4.913462 2.194836 2.444800 3.027011 1.073837 12 C 3.540400 2.409934 3.342032 2.742715 1.329883 13 C 2.394568 2.757123 3.833347 2.675330 2.409937 14 H 4.284200 3.392698 4.229573 3.799664 2.093206 15 H 2.725471 3.833348 4.907072 3.717772 3.342034 16 H 2.524572 2.675300 3.717750 2.172777 2.742699 11 12 13 14 15 11 H 0.000000 12 C 2.093205 0.000000 13 C 3.392701 1.463262 0.000000 14 H 2.427571 1.073837 2.194833 0.000000 15 H 4.229577 2.154844 1.079421 2.444797 0.000000 16 H 3.799649 2.152417 1.080138 3.027018 1.777575 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): 4.5386354 3.9321710 2.4855109 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 229.8742877052 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) = -231.657265665 A.U. after 10 cycles Convg = 0.4456D-08 -V/T = 2.0037 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 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 2.67D+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= 6.32D-01 1.60D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.72D-03 2.44D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.22D-05 1.27D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.58D-07 9.18D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.21D-09 5.03D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.83D-12 3.14D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.84D-14 2.00D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 59.57 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.056255104 -0.022790790 0.021950073 2 6 0.056247544 0.022807642 0.021955236 3 1 -0.000173304 0.001135133 -0.001030504 4 1 0.000337874 0.001019153 0.000671084 5 1 0.000339153 -0.001018739 0.000671606 6 1 -0.000173291 -0.001136221 -0.001030599 7 6 -0.057776910 0.014340666 -0.015708927 8 1 -0.002621063 0.001075768 -0.001170131 9 1 0.001684170 -0.001335844 -0.000004449 10 6 -0.000713228 0.005773552 -0.007736714 11 1 0.003003936 -0.000656058 0.003028377 12 6 -0.000707827 -0.005772802 -0.007735329 13 6 -0.057769853 -0.014358676 -0.015713853 14 1 0.003004492 0.000657150 0.003028886 15 1 -0.002619612 -0.001076403 -0.001170008 16 1 0.001682814 0.001336469 -0.000004748 ------------------------------------------------------------------- Cartesian Forces: Max 0.057776910 RMS 0.018356160 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= -0.0034084080 Current lowest Hessian eigenvalue = 0.0001280485 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 = 0.26459 NET REACTION COORDINATE UP TO THIS POINT = 2.11690 # 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 -1.405327 -0.760000 -0.170265 2 6 0 -1.405603 0.759482 -0.170304 3 1 0 -2.129174 -1.188416 0.508910 4 1 0 -1.505235 -1.196651 -1.152468 5 1 0 -1.505598 1.196042 -1.152540 6 1 0 -2.129655 1.187674 0.508793 7 6 0 0.239665 -1.374060 0.460685 8 1 0 0.272363 -2.449488 0.366354 9 1 0 0.195159 -1.091029 1.503254 10 6 0 1.273769 -0.663077 -0.309800 11 1 0 1.887766 -1.216116 -0.995445 12 6 0 1.273490 0.663583 -0.309782 13 6 0 0.239098 1.374116 0.460732 14 1 0 1.887251 1.216900 -0.995414 15 1 0 0.271386 2.449562 0.366472 16 1 0 0.194686 1.091000 1.503282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519483 0.000000 3 H 1.081098 2.186137 0.000000 4 H 1.079523 2.191125 1.774696 0.000000 5 H 2.191123 1.079523 2.972356 2.392693 0.000000 6 H 2.186140 1.081098 2.376090 2.972322 1.774696 7 C 1.865789 2.767139 2.376592 2.382943 3.500552 8 H 2.440691 3.660746 2.716248 2.652598 4.331059 9 H 2.339188 2.964393 2.529966 3.155211 3.895704 10 C 2.684478 3.036803 3.539250 2.952568 3.448393 11 H 3.425410 3.928121 4.289483 3.396689 4.166306 12 C 3.036794 2.684435 3.959581 3.448464 2.952471 13 C 2.767082 1.865750 3.489642 3.500565 2.382923 14 H 3.928114 3.425336 4.917338 4.166397 3.396550 15 H 3.660703 2.440654 4.360948 4.331101 2.652618 16 H 2.964288 2.339171 3.403650 3.895650 3.155216 6 7 8 9 10 6 H 0.000000 7 C 3.489767 0.000000 8 H 4.361070 1.080052 0.000000 9 H 3.403851 1.081220 1.773108 0.000000 10 C 3.959630 1.472588 2.156678 2.152605 0.000000 11 H 4.917379 2.204881 2.446473 3.020607 1.073757 12 C 3.539228 2.411307 3.339255 2.743822 1.326660 13 C 2.376565 2.748176 3.824913 2.676887 2.411311 14 H 4.289410 3.398211 4.231391 3.799086 2.093022 15 H 2.716177 3.824914 4.899050 3.719391 3.339257 16 H 2.530003 2.676855 3.719367 2.182029 2.743806 11 12 13 14 15 11 H 0.000000 12 C 2.093021 0.000000 13 C 3.398214 1.472588 0.000000 14 H 2.433016 1.073757 2.204878 0.000000 15 H 4.231395 2.156677 1.080052 2.446469 0.000000 16 H 3.799071 2.152604 1.081221 3.020614 1.773108 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): 4.5543719 3.9811070 2.5037700 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 230.4051946823 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) = -231.667122101 A.U. after 10 cycles Convg = 0.5847D-08 -V/T = 2.0037 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 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= 2.04D+01 2.63D+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= 6.15D-01 1.54D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.91D-03 2.42D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.14D-05 1.28D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.42D-07 8.36D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.16D-09 5.07D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.68D-12 3.07D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.79D-14 1.90D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 58.79 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 0.055498412 -0.020363950 0.021903560 2 6 0.055490927 0.020380561 0.021908146 3 1 0.000420191 0.001036434 -0.000761691 4 1 0.000980728 0.000985591 0.000832106 5 1 0.000981810 -0.000984972 0.000832575 6 1 0.000420222 -0.001037239 -0.000761741 7 6 -0.055897610 0.014159729 -0.016346128 8 1 -0.002922626 0.001092940 -0.001365660 9 1 0.001104383 -0.001198814 -0.000314247 10 6 -0.002139231 0.004314702 -0.007186205 11 1 0.002952447 -0.000733001 0.003237145 12 6 -0.002134512 -0.004314530 -0.007184974 13 6 -0.055889948 -0.014177063 -0.016350368 14 1 0.002952858 0.000734045 0.003237550 15 1 -0.002921334 -0.001093704 -0.001365617 16 1 0.001103284 0.001199270 -0.000314452 ------------------------------------------------------------------- Cartesian Forces: Max 0.055897610 RMS 0.017888590 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 = 0.26459 NET REACTION COORDINATE UP TO THIS POINT = 2.38150 # 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 -1.387610 -0.766134 -0.163250 2 6 0 -1.387888 0.765621 -0.163288 3 1 0 -2.126754 -1.184772 0.506654 4 1 0 -1.500452 -1.193021 -1.149220 5 1 0 -1.500811 1.192414 -1.149290 6 1 0 -2.127235 1.184028 0.506538 7 6 0 0.222025 -1.369558 0.455314 8 1 0 0.260673 -2.445340 0.360786 9 1 0 0.198377 -1.095291 1.501924 10 6 0 1.272847 -0.661850 -0.312006 11 1 0 1.899075 -1.219169 -0.982857 12 6 0 1.272570 0.662356 -0.311987 13 6 0 0.221460 1.369609 0.455360 14 1 0 1.898561 1.219957 -0.982825 15 1 0 0.259700 2.445412 0.360904 16 1 0 0.197900 1.095263 1.501951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531755 0.000000 3 H 1.081833 2.190611 0.000000 4 H 1.080326 2.195680 1.770379 0.000000 5 H 2.195678 1.080326 2.963945 2.385435 0.000000 6 H 2.190614 1.081833 2.368800 2.963908 1.770379 7 C 1.826928 2.744719 2.356596 2.360640 3.479457 8 H 2.410640 3.647284 2.703723 2.636282 4.314674 9 H 2.323037 2.958405 2.530770 3.150259 3.892270 10 C 2.666653 3.023128 3.535667 2.945209 3.439843 11 H 3.417499 3.926221 4.292683 3.403695 4.171649 12 C 3.023121 2.666611 3.954422 3.439917 2.945111 13 C 2.744664 1.826891 3.470101 3.479472 2.360618 14 H 3.926217 3.417428 4.919800 4.171743 3.403557 15 H 3.647245 2.410607 4.346797 4.314719 2.636302 16 H 2.958299 2.323017 3.404877 3.892216 3.150259 6 7 8 9 10 6 H 0.000000 7 C 3.470223 0.000000 8 H 4.346914 1.080619 0.000000 9 H 3.405078 1.082207 1.768816 0.000000 10 C 3.954470 1.481168 2.158236 2.152370 0.000000 11 H 4.919840 2.214374 2.448109 3.013612 1.073689 12 C 3.535646 2.412689 3.336815 2.744720 1.324206 13 C 2.356571 2.739167 3.816323 2.677977 2.412693 14 H 4.292613 3.403617 4.233482 3.798023 2.093493 15 H 2.703657 3.816324 4.890753 3.720519 3.336817 16 H 2.530806 2.677942 3.720494 2.190554 2.744703 11 12 13 14 15 11 H 0.000000 12 C 2.093493 0.000000 13 C 3.403620 1.481168 0.000000 14 H 2.439126 1.073689 2.214371 0.000000 15 H 4.233486 2.158235 1.080619 2.448104 0.000000 16 H 3.798008 2.152370 1.082208 3.013621 1.768815 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): 4.5717057 4.0332131 2.5228351 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 231.0106060128 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) = -231.676650461 A.U. after 10 cycles Convg = 0.5287D-08 -V/T = 2.0037 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 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= 1.99D+01 2.60D+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= 6.03D-01 1.48D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.12D-03 2.40D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.09D-05 1.30D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.31D-07 7.92D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.11D-09 4.83D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.49D-12 3.02D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.76D-14 1.98D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 58.06 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 0.053505824 -0.017506768 0.021301246 2 6 0.053498627 0.017522669 0.021305205 3 1 0.000937290 0.000910946 -0.000492825 4 1 0.001510822 0.000939280 0.000939804 5 1 0.001511691 -0.000938514 0.000940219 6 1 0.000937321 -0.000911493 -0.000492825 7 6 -0.052729886 0.013570789 -0.016542036 8 1 -0.003124140 0.001070815 -0.001516668 9 1 0.000561371 -0.001059467 -0.000558215 10 6 -0.003479936 0.003097804 -0.006507501 11 1 0.002815379 -0.000772115 0.003375123 12 6 -0.003475777 -0.003098181 -0.006506409 13 6 -0.052721801 -0.013586961 -0.016545532 14 1 0.002815685 0.000773083 0.003375443 15 1 -0.003122996 -0.001071663 -0.001516693 16 1 0.000560526 0.001059775 -0.000558337 ------------------------------------------------------------------- Cartesian Forces: Max 0.053505824 RMS 0.017036826 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 = 0.26460 NET REACTION COORDINATE UP TO THIS POINT = 2.64610 # 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 -1.369768 -0.771594 -0.156132 2 6 0 -1.370048 0.771087 -0.156169 3 1 0 -2.122272 -1.181434 0.505293 4 1 0 -1.493524 -1.189365 -1.145430 5 1 0 -1.493880 1.188761 -1.145498 6 1 0 -2.122754 1.180688 0.505176 7 6 0 0.204661 -1.365068 0.449655 8 1 0 0.247733 -2.441117 0.354387 9 1 0 0.199720 -1.099269 1.499618 10 6 0 1.271437 -0.660929 -0.314087 11 1 0 1.910343 -1.222490 -0.969166 12 6 0 1.271161 0.661435 -0.314068 13 6 0 0.204099 1.365113 0.449699 14 1 0 1.909830 1.223282 -0.969132 15 1 0 0.246764 2.441185 0.354505 16 1 0 0.199240 1.099243 1.499644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542681 0.000000 3 H 1.082458 2.194473 0.000000 4 H 1.080998 2.199375 1.766429 0.000000 5 H 2.199373 1.080999 2.955979 2.378126 0.000000 6 H 2.194476 1.082459 2.362123 2.955940 1.766429 7 C 1.788299 2.722111 2.334831 2.336451 3.457108 8 H 2.379967 3.632649 2.688214 2.616928 4.296381 9 H 2.304814 2.950260 2.527268 3.141890 3.885872 10 C 2.648237 3.008829 3.529812 2.935198 3.429224 11 H 3.409318 3.923809 4.293914 3.408588 4.175399 12 C 3.008824 2.648196 3.947519 3.429301 2.935098 13 C 2.722059 1.788263 3.449637 3.457125 2.336427 14 H 3.923807 3.409251 4.920817 4.175495 3.408451 15 H 3.632613 2.379937 4.331102 4.296429 2.616948 16 H 2.950155 2.304793 3.402888 3.885819 3.141886 6 7 8 9 10 6 H 0.000000 7 C 3.449756 0.000000 8 H 4.331214 1.081117 0.000000 9 H 3.403087 1.083095 1.764770 0.000000 10 C 3.947566 1.489001 2.159606 2.151800 0.000000 11 H 4.920855 2.223225 2.449717 3.006044 1.073629 12 C 3.529793 2.414002 3.334676 2.745454 1.322364 13 C 2.334809 2.730180 3.807673 2.678717 2.414006 14 H 4.293848 3.408828 4.235810 3.796504 2.094488 15 H 2.688154 3.807675 4.882302 3.721332 3.334679 16 H 2.527302 2.678681 3.721305 2.198512 2.745438 11 12 13 14 15 11 H 0.000000 12 C 2.094488 0.000000 13 C 3.408832 1.489001 0.000000 14 H 2.445772 1.073629 2.223222 0.000000 15 H 4.235813 2.159604 1.081117 2.449713 0.000000 16 H 3.796490 2.151799 1.083095 3.006054 1.764770 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): 4.5906278 4.0884815 2.5427082 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 231.6904276400 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) = -231.685667024 A.U. after 9 cycles Convg = 0.9408D-08 -V/T = 2.0036 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 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 2.58D+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 1.41D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.33D-03 2.37D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.06D-05 1.32D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.25D-07 8.22D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-09 4.85D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.30D-12 3.02D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.72D-14 1.99D-08. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 57.36 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.050381328 -0.014408375 0.020173626 2 6 0.050374578 0.014423142 0.020176928 3 1 0.001338534 0.000778053 -0.000249877 4 1 0.001887954 0.000892899 0.000990042 5 1 0.001888611 -0.000892053 0.000990402 6 1 0.001338554 -0.000778385 -0.000249828 7 6 -0.048459868 0.012592748 -0.016266770 8 1 -0.003207086 0.001011694 -0.001616621 9 1 0.000103010 -0.000936059 -0.000725671 10 6 -0.004655603 0.002134619 -0.005742309 11 1 0.002608433 -0.000770629 0.003436537 12 6 -0.004651878 -0.002135485 -0.005741336 13 6 -0.048451555 -0.012607343 -0.016269492 14 1 0.002608671 0.000771498 0.003436789 15 1 -0.003206082 -0.001012578 -0.001616701 16 1 0.000102399 0.000936255 -0.000725719 ------------------------------------------------------------------- Cartesian Forces: Max 0.050381328 RMS 0.015845206 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 = 0.26460 NET REACTION COORDINATE UP TO THIS POINT = 2.91070 # 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 -1.351820 -0.776336 -0.148941 2 6 0 -1.352103 0.775833 -0.148977 3 1 0 -2.115918 -1.178379 0.504774 4 1 0 -1.484729 -1.185590 -1.141205 5 1 0 -1.485083 1.184990 -1.141272 6 1 0 -2.116400 1.177632 0.504658 7 6 0 0.187636 -1.360639 0.443726 8 1 0 0.233645 -2.436880 0.347137 9 1 0 0.199394 -1.103100 1.496506 10 6 0 1.269513 -0.660247 -0.316041 11 1 0 1.921526 -1.226010 -0.954282 12 6 0 1.269238 0.660753 -0.316022 13 6 0 0.187077 1.360679 0.443769 14 1 0 1.921014 1.226805 -0.954248 15 1 0 0.232681 2.436944 0.347254 16 1 0 0.198912 1.103075 1.496533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552169 0.000000 3 H 1.082972 2.197669 0.000000 4 H 1.081546 2.202110 1.762866 0.000000 5 H 2.202108 1.081546 2.948378 2.370580 0.000000 6 H 2.197672 1.082973 2.356011 2.948336 1.762866 7 C 1.750025 2.699371 2.311560 2.310726 3.433720 8 H 2.348872 3.616939 2.670042 2.594937 4.276368 9 H 2.284849 2.940263 2.519895 3.130590 3.876943 10 C 2.629217 2.993845 3.521838 2.922795 3.416680 11 H 3.400819 3.920783 4.293258 3.411619 4.177663 12 C 2.993841 2.629178 3.938958 3.416759 2.922695 13 C 2.699322 1.749991 3.428458 3.433739 2.310701 14 H 3.920782 3.400754 4.920414 4.177761 3.411484 15 H 3.616907 2.348845 4.314081 4.276419 2.594959 16 H 2.940159 2.284827 3.398096 3.876892 3.130584 6 7 8 9 10 6 H 0.000000 7 C 3.428573 0.000000 8 H 4.314188 1.081545 0.000000 9 H 3.398294 1.083887 1.761020 0.000000 10 C 3.939003 1.496078 2.160844 2.150953 0.000000 11 H 4.920451 2.231350 2.451292 2.997867 1.073574 12 C 3.521820 2.415182 3.332800 2.746088 1.321000 13 C 2.311540 2.721318 3.799073 2.679294 2.415186 14 H 4.293196 3.413766 4.238325 3.794553 2.095884 15 H 2.669986 3.799075 4.873823 3.722069 3.332802 16 H 2.519929 2.679256 3.722041 2.206175 2.746072 11 12 13 14 15 11 H 0.000000 12 C 2.095884 0.000000 13 C 3.413769 1.496078 0.000000 14 H 2.452815 1.073574 2.231347 0.000000 15 H 4.238328 2.160842 1.081546 2.451287 0.000000 16 H 3.794539 2.150953 1.083887 2.997877 1.761019 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): 4.6111007 4.1469188 2.5633889 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 232.4441091284 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) = -231.693997383 A.U. after 9 cycles Convg = 0.9208D-08 -V/T = 2.0035 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 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 2.57D+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= 5.88D-01 1.35D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.54D-03 2.15D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.06D-05 1.37D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.25D-07 8.40D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.07D-09 4.87D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.18D-12 3.05D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.66D-14 2.10D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 56.70 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 0.046155196 -0.011201340 0.018535879 2 6 0.046149033 0.011214572 0.018538523 3 1 0.001599595 0.000653117 -0.000050640 4 1 0.002091802 0.000853419 0.000982684 5 1 0.002092263 -0.000852561 0.000982988 6 1 0.001599597 -0.000653292 -0.000050547 7 6 -0.043193500 0.011230187 -0.015490728 8 1 -0.003159503 0.000917751 -0.001662552 9 1 -0.000240625 -0.000840290 -0.000814507 10 6 -0.005600917 0.001399451 -0.004915491 11 1 0.002344612 -0.000727682 0.003414322 12 6 -0.005597516 -0.001400720 -0.004914615 13 6 -0.043185190 -0.011242839 -0.015492672 14 1 0.002344818 0.000728433 0.003414521 15 1 -0.003158632 -0.000918622 -0.001662677 16 1 -0.000241034 0.000840415 -0.000814490 ------------------------------------------------------------------- Cartesian Forces: Max 0.046155196 RMS 0.014332457 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 = 0.26461 NET REACTION COORDINATE UP TO THIS POINT = 3.17531 # 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 -1.333779 -0.780297 -0.141700 2 6 0 -1.334065 0.779800 -0.141735 3 1 0 -2.107890 -1.175532 0.505022 4 1 0 -1.474350 -1.181549 -1.136642 5 1 0 -1.474702 1.180953 -1.136708 6 1 0 -2.108371 1.174784 0.504906 7 6 0 0.171017 -1.356340 0.437544 8 1 0 0.218507 -2.432697 0.338957 9 1 0 0.197654 -1.106995 1.492747 10 6 0 1.267029 -0.659750 -0.317865 11 1 0 1.932626 -1.229656 -0.938051 12 6 0 1.266755 0.660254 -0.317845 13 6 0 0.170461 1.356376 0.437587 14 1 0 1.932116 1.230455 -0.938015 15 1 0 0.217547 2.432757 0.339074 16 1 0 0.197170 1.106970 1.492773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.560098 0.000000 3 H 1.083378 2.200096 0.000000 4 H 1.081977 2.203727 1.759679 0.000000 5 H 2.203725 1.081977 2.940957 2.362502 0.000000 6 H 2.200099 1.083378 2.350316 2.940913 1.759680 7 C 1.712238 2.676552 2.287064 2.283823 3.409475 8 H 2.317552 3.600233 2.649559 2.570706 4.254763 9 H 2.263500 2.928769 2.509149 3.116864 3.865942 10 C 2.609554 2.978089 3.511873 2.908235 3.402320 11 H 3.391976 3.917053 4.290823 3.413098 4.178563 12 C 2.978086 2.609516 3.928798 3.402400 2.908135 13 C 2.676506 1.712207 3.406756 3.409496 2.283799 14 H 3.917054 3.391915 4.918615 4.178663 3.412965 15 H 3.600205 2.317529 4.295922 4.254816 2.570729 16 H 2.928666 2.263479 3.390983 3.865892 3.116857 6 7 8 9 10 6 H 0.000000 7 C 3.406866 0.000000 8 H 4.296024 1.081905 0.000000 9 H 3.391179 1.084590 1.757598 0.000000 10 C 3.928841 1.502373 2.161980 2.149862 0.000000 11 H 4.918650 2.238655 2.452807 2.988972 1.073519 12 C 3.511857 2.416177 3.331150 2.746705 1.320004 13 C 2.287047 2.712716 3.790661 2.679981 2.416181 14 H 4.290764 3.418354 4.240966 3.792181 2.097570 15 H 2.649508 3.790662 4.865454 3.723063 3.331153 16 H 2.509183 2.679942 3.723034 2.213964 2.746690 11 12 13 14 15 11 H 0.000000 12 C 2.097570 0.000000 13 C 3.418357 1.502373 0.000000 14 H 2.460111 1.073519 2.238652 0.000000 15 H 4.240969 2.161978 1.081905 2.452801 0.000000 16 H 3.792167 2.149862 1.084590 2.988983 1.757598 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): 4.6330636 4.2085912 2.5848847 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 233.2712832252 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) = -231.701464693 A.U. after 9 cycles Convg = 0.7795D-08 -V/T = 2.0033 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 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= 1.89D+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= 5.83D-01 1.37D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.74D-03 1.87D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.08D-05 1.43D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.29D-07 8.43D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.07D-09 4.81D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.13D-12 3.11D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.57D-14 2.04D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 56.09 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 0.040796607 -0.007982578 0.016390928 2 6 0.040791190 0.007993881 0.016392946 3 1 0.001706169 0.000546044 0.000094055 4 1 0.002115936 0.000821031 0.000919564 5 1 0.002116229 -0.000820225 0.000919815 6 1 0.001706153 -0.000546122 0.000094186 7 6 -0.036977013 0.009473478 -0.014184162 8 1 -0.002973405 0.000790248 -0.001653172 9 1 -0.000453442 -0.000778465 -0.000827128 10 6 -0.006251655 0.000852767 -0.004039553 11 1 0.002033436 -0.000642873 0.003298428 12 6 -0.006248491 -0.000854333 -0.004038744 13 6 -0.036968998 -0.009483856 -0.014185361 14 1 0.002033640 0.000643492 0.003298586 15 1 -0.002972664 -0.000791053 -0.001653331 16 1 -0.000453691 0.000778565 -0.000827056 ------------------------------------------------------------------- Cartesian Forces: Max 0.040796607 RMS 0.012498582 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 = 0.26461 NET REACTION COORDINATE UP TO THIS POINT = 3.43992 # 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 -1.315656 -0.783378 -0.134429 2 6 0 -1.315944 0.782885 -0.134463 3 1 0 -2.098380 -1.172761 0.505947 4 1 0 -1.462646 -1.177028 -1.131831 5 1 0 -1.462997 1.176437 -1.131895 6 1 0 -2.098861 1.172013 0.505832 7 6 0 0.154896 -1.352281 0.431115 8 1 0 0.202382 -2.428662 0.329655 9 1 0 0.194802 -1.111283 1.488480 10 6 0 1.263907 -0.659393 -0.319549 11 1 0 1.943708 -1.233344 -0.920196 12 6 0 1.263635 0.659897 -0.319529 13 6 0 0.154344 1.352312 0.431157 14 1 0 1.943199 1.234146 -0.920160 15 1 0 0.201426 2.428718 0.329771 16 1 0 0.194317 1.111259 1.488507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.566263 0.000000 3 H 1.083677 2.201563 0.000000 4 H 1.082302 2.203979 1.756841 0.000000 5 H 2.203978 1.082302 2.933422 2.353465 0.000000 6 H 2.201566 1.083677 2.344773 2.933377 1.756842 7 C 1.675116 2.653711 2.261653 2.256093 3.384522 8 H 2.286214 3.582563 2.627141 2.544573 4.231590 9 H 2.241169 2.916191 2.495562 3.101207 3.853352 10 C 2.589168 2.961428 3.499995 2.891685 3.386175 11 H 3.382803 3.912530 4.286727 3.413387 4.178217 12 C 2.961427 2.589132 3.917038 3.386257 2.891586 13 C 2.653669 1.675088 3.384723 3.384546 2.256071 14 H 3.912533 3.382746 4.915418 4.178318 3.413258 15 H 3.582538 2.286196 4.276774 4.231645 2.544598 16 H 2.916091 2.241149 3.382104 3.853304 3.101200 6 7 8 9 10 6 H 0.000000 7 C 3.384828 0.000000 8 H 4.276870 1.082195 0.000000 9 H 3.382296 1.085215 1.754542 0.000000 10 C 3.917079 1.507812 2.163010 2.148524 0.000000 11 H 4.915452 2.245003 2.454206 2.979142 1.073465 12 C 3.499981 2.416946 3.329698 2.747431 1.319289 13 C 2.261640 2.704593 3.782641 2.681206 2.416950 14 H 4.286673 3.422510 4.243659 3.789390 2.099443 15 H 2.627095 3.782643 4.857380 3.724816 3.329701 16 H 2.495598 2.681167 3.724787 2.222542 2.747416 11 12 13 14 15 11 H 0.000000 12 C 2.099443 0.000000 13 C 3.422513 1.507812 0.000000 14 H 2.467490 1.073465 2.245000 0.000000 15 H 4.243661 2.163008 1.082195 2.454200 0.000000 16 H 3.789377 2.148525 1.085215 2.979154 1.754542 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): 4.6564163 4.2736759 2.6072137 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 234.1721607424 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) = -231.707883257 A.U. after 9 cycles Convg = 0.6542D-08 -V/T = 2.0030 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 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 2.55D+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= 5.79D-01 1.55D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.92D-03 2.08D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.11D-05 1.49D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.34D-07 8.39D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-09 4.68D-06. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.09D-12 2.86D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.48D-14 1.77D-08. Inverted reduced A of dimension 311 with in-core refinement. Isotropic polarizability for W= 0.000000 55.51 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 0.034231654 -0.004843364 0.013735957 2 6 0.034227192 0.004852354 0.013737423 3 1 0.001649255 0.000460482 0.000178579 4 1 0.001961965 0.000788323 0.000803443 5 1 0.001962125 -0.000787630 0.000803643 6 1 0.001649228 -0.000460524 0.000178737 7 6 -0.029826979 0.007303834 -0.012319708 8 1 -0.002642063 0.000629718 -0.001586941 9 1 -0.000529635 -0.000752681 -0.000767952 10 6 -0.006527725 0.000454003 -0.003117575 11 1 0.001680190 -0.000514827 0.003073136 12 6 -0.006524745 -0.000455731 -0.003116803 13 6 -0.029819654 -0.007311651 -0.012320243 14 1 0.001680419 0.000515301 0.003073267 15 1 -0.002641457 -0.000630409 -0.001587125 16 1 -0.000529769 0.000752800 -0.000767837 ------------------------------------------------------------------- Cartesian Forces: Max 0.034231654 RMS 0.010333859 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 = 0.26460 NET REACTION COORDINATE UP TO THIS POINT = 3.70451 # 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 -1.297477 -0.785388 -0.127145 2 6 0 -1.297767 0.784901 -0.127179 3 1 0 -2.087572 -1.169857 0.507449 4 1 0 -1.449847 -1.171705 -1.126852 5 1 0 -1.450196 1.171118 -1.126915 6 1 0 -2.088054 1.169108 0.507335 7 6 0 0.139432 -1.348664 0.424425 8 1 0 0.185297 -2.424934 0.318796 9 1 0 0.191212 -1.116554 1.483835 10 6 0 1.260000 -0.659144 -0.321062 11 1 0 1.954931 -1.236945 -0.900225 12 6 0 1.259730 0.659646 -0.321042 13 6 0 0.138884 1.348691 0.424467 14 1 0 1.954423 1.237750 -0.900188 15 1 0 0.184344 2.424986 0.318911 16 1 0 0.190726 1.116530 1.483863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.570289 0.000000 3 H 1.083871 2.201731 0.000000 4 H 1.082530 2.202449 1.754319 0.000000 5 H 2.202449 1.082530 2.925330 2.342823 0.000000 6 H 2.201734 1.083871 2.338965 2.925284 1.754320 7 C 1.638968 2.630951 2.235713 2.227909 3.358999 8 H 2.255126 3.563904 2.603217 2.516779 4.206722 9 H 2.218360 2.903093 2.479723 3.084120 3.839749 10 C 2.567924 2.943642 3.486187 2.873202 3.368148 11 H 3.373382 3.907109 4.281107 3.412935 4.176727 12 C 2.943642 2.567891 3.903577 3.368232 2.873106 13 C 2.630913 1.638945 3.362600 3.359025 2.227890 14 H 3.907113 3.373330 4.910777 4.176829 3.412810 15 H 3.563883 2.255112 4.256764 4.206780 2.516807 16 H 2.902997 2.218343 3.372179 3.839705 3.084115 6 7 8 9 10 6 H 0.000000 7 C 3.362699 0.000000 8 H 4.256855 1.082414 0.000000 9 H 3.372366 1.085774 1.751916 0.000000 10 C 3.903616 1.512237 2.163891 2.146901 0.000000 11 H 4.910809 2.250158 2.455389 2.967986 1.073411 12 C 3.486175 2.417457 3.328429 2.748490 1.318790 13 C 2.235704 2.697354 3.775390 2.683734 2.417460 14 H 4.281057 3.426124 4.246291 3.786189 2.101384 15 H 2.603176 3.775391 4.849920 3.728217 3.328432 16 H 2.479760 2.683695 3.728187 2.233084 2.748476 11 12 13 14 15 11 H 0.000000 12 C 2.101384 0.000000 13 C 3.426127 1.512237 0.000000 14 H 2.474695 1.073411 2.250155 0.000000 15 H 4.246293 2.163889 1.082414 2.455383 0.000000 16 H 3.786177 2.146903 1.085774 2.967998 1.751916 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): 4.6809367 4.3425224 2.6303813 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 235.1471318597 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) = -231.713058635 A.U. after 9 cycles Convg = 0.6514D-08 -V/T = 2.0027 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 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= 1.86D+01 2.54D+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= 5.75D-01 1.85D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.07D-03 2.32D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.15D-05 1.54D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.38D-07 8.34D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.09D-09 4.68D-06. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.09D-12 3.13D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.45D-14 1.74D-08. Inverted reduced A of dimension 310 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 0.026378465 -0.001923296 0.010578765 2 6 0.026375249 0.001929627 0.010579811 3 1 0.001422261 0.000392594 0.000200919 4 1 0.001634960 0.000738318 0.000638348 5 1 0.001635029 -0.000737789 0.000638507 6 1 0.001422238 -0.000392654 0.000201094 7 6 -0.021788661 0.004710090 -0.009883181 8 1 -0.002157624 0.000437406 -0.001459761 9 1 -0.000471562 -0.000761154 -0.000643203 10 6 -0.006305555 0.000167225 -0.002145029 11 1 0.001284530 -0.000339970 0.002712049 12 6 -0.006302758 -0.000168938 -0.002144259 13 6 -0.021782573 -0.004715141 -0.009883200 14 1 0.001284805 0.000340287 0.002712165 15 1 -0.002157168 -0.000437937 -0.001459965 16 1 -0.000471636 0.000761332 -0.000643062 ------------------------------------------------------------------- Cartesian Forces: Max 0.026378465 RMS 0.007835277 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 = 0.26456 NET REACTION COORDINATE UP TO THIS POINT = 3.96907 # 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 -1.279347 -0.785960 -0.119862 2 6 0 -1.279639 0.785476 -0.119895 3 1 0 -2.075698 -1.166472 0.509417 4 1 0 -1.436198 -1.165056 -1.121786 5 1 0 -1.436547 1.164473 -1.121847 6 1 0 -2.076181 1.165723 0.509305 7 6 0 0.124971 -1.345963 0.417403 8 1 0 0.167259 -2.421877 0.305335 9 1 0 0.187451 -1.124091 1.478950 10 6 0 1.255033 -0.658977 -0.322305 11 1 0 1.966634 -1.240177 -0.877236 12 6 0 1.254765 0.659478 -0.322284 13 6 0 0.124428 1.345987 0.417445 14 1 0 1.966129 1.240985 -0.877198 15 1 0 0.166310 2.421924 0.305447 16 1 0 0.186965 1.124069 1.478980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.571436 0.000000 3 H 1.083955 2.199965 0.000000 4 H 1.082667 2.198379 1.752080 0.000000 5 H 2.198380 1.082667 2.915964 2.329530 0.000000 6 H 2.199968 1.083955 2.332195 2.915916 1.752081 7 C 1.604483 2.608572 2.209894 2.199790 3.333154 8 H 2.224789 3.544213 2.578478 2.487437 4.179827 9 H 2.195912 2.890520 2.462446 3.066226 3.826100 10 C 2.545621 2.924376 3.470314 2.852719 3.347960 11 H 3.363974 3.900657 4.274189 3.412435 4.174185 12 C 2.924378 2.545592 3.888162 3.348045 2.852627 13 C 2.608540 1.604466 3.340878 3.333185 2.199775 14 H 3.900663 3.363927 4.904581 4.174288 3.412317 15 H 3.544197 2.224780 4.236130 4.179887 2.487469 16 H 2.890429 2.195899 3.362481 3.826060 3.066223 6 7 8 9 10 6 H 0.000000 7 C 3.340970 0.000000 8 H 4.236213 1.082562 0.000000 9 H 3.362661 1.086285 1.749866 0.000000 10 C 3.888198 1.515307 2.164487 2.144897 0.000000 11 H 4.904610 2.253664 2.456143 2.954756 1.073368 12 C 3.470305 2.417718 3.327360 2.750404 1.318455 13 C 2.209889 2.691949 3.769775 2.689247 2.417721 14 H 4.274145 3.429016 4.248632 3.782686 2.103192 15 H 2.578442 3.769777 4.843802 3.735208 3.327362 16 H 2.462485 2.689209 3.735180 2.248160 2.750390 11 12 13 14 15 11 H 0.000000 12 C 2.103193 0.000000 13 C 3.429018 1.515307 0.000000 14 H 2.481162 1.073368 2.253661 0.000000 15 H 4.248634 2.164485 1.082562 2.456138 0.000000 16 H 3.782675 2.144899 1.086284 2.954770 1.749867 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): 4.7059103 4.4156785 2.6542244 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 236.1923435737 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) = -231.716801624 A.U. after 9 cycles Convg = 0.7447D-08 -V/T = 2.0023 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 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 2.54D+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= 5.71D-01 1.70D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.19D-03 2.00D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.19D-05 1.52D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.42D-07 8.31D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.11D-09 4.84D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.20D-12 3.28D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.48D-14 1.78D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 54.46 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 0.017249421 0.000466246 0.006986589 2 6 0.017247790 -0.000462811 0.006987415 3 1 0.001022721 0.000326882 0.000163634 4 1 0.001142149 0.000638951 0.000432548 5 1 0.001142169 -0.000638626 0.000432678 6 1 0.001022727 -0.000326998 0.000163814 7 6 -0.013086659 0.001743122 -0.006912279 8 1 -0.001512155 0.000221041 -0.001260798 9 1 -0.000293751 -0.000794876 -0.000465581 10 6 -0.005361428 -0.000037584 -0.001114353 11 1 0.000836913 -0.000112699 0.002169133 12 6 -0.005358903 0.000036138 -0.001113558 13 6 -0.013082534 -0.001745397 -0.006912032 14 1 0.000837244 0.000112848 0.002169251 15 1 -0.001511880 -0.000221378 -0.001261019 16 1 -0.000293824 0.000795140 -0.000465442 ------------------------------------------------------------------- Cartesian Forces: Max 0.017249421 RMS 0.005049370 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 = 0.26438 NET REACTION COORDINATE UP TO THIS POINT = 4.23345 # 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 -1.261849 -0.784394 -0.112599 2 6 0 -1.262142 0.783913 -0.112630 3 1 0 -2.063408 -1.162017 0.511724 4 1 0 -1.422431 -1.156175 -1.116732 5 1 0 -1.422781 1.155596 -1.116791 6 1 0 -2.063889 1.161265 0.511615 7 6 0 0.112489 -1.345682 0.409780 8 1 0 0.148645 -2.420652 0.286141 9 1 0 0.184775 -1.137762 1.474035 10 6 0 1.248529 -0.658863 -0.322854 11 1 0 1.979545 -1.242108 -0.849688 12 6 0 1.248264 0.659363 -0.322832 13 6 0 0.111950 1.345704 0.409822 14 1 0 1.979045 1.242919 -0.849648 15 1 0 0.147699 2.420695 0.286250 16 1 0 0.184287 1.137746 1.474067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.568307 0.000000 3 H 1.083917 2.195105 0.000000 4 H 1.082724 2.190400 1.750072 0.000000 5 H 2.190402 1.082724 2.904099 2.311771 0.000000 6 H 2.195108 1.083917 2.323281 2.904050 1.750074 7 C 1.573762 2.587991 2.186013 2.173047 3.308151 8 H 2.196776 3.524000 2.555039 2.456671 4.150559 9 H 2.176004 2.881650 2.445599 3.048856 3.815246 10 C 2.522293 2.903320 3.452334 2.830475 3.325431 11 H 3.355508 3.893141 4.266770 3.413523 4.170869 12 C 2.903325 2.522268 3.870540 3.325518 2.830388 13 C 2.587965 1.573752 3.321330 3.308186 2.173036 14 H 3.893151 3.355469 4.896782 4.170974 3.413415 15 H 3.523989 2.196774 4.216119 4.150623 2.456706 16 H 2.881568 2.175997 3.356656 3.815213 3.048857 6 7 8 9 10 6 H 0.000000 7 C 3.321411 0.000000 8 H 4.216191 1.082661 0.000000 9 H 3.356823 1.086782 1.748772 0.000000 10 C 3.870571 1.516264 2.164375 2.142365 0.000000 11 H 4.896806 2.254525 2.455864 2.937989 1.073365 12 C 3.452328 2.418038 3.326635 2.754886 1.318226 13 C 2.186014 2.691386 3.768565 2.702861 2.418040 14 H 4.266734 3.430895 4.249956 3.779755 2.104267 15 H 2.555010 3.768567 4.841347 3.751643 3.326637 16 H 2.445642 2.702827 3.751617 2.275507 2.754875 11 12 13 14 15 11 H 0.000000 12 C 2.104267 0.000000 13 C 3.430896 1.516264 0.000000 14 H 2.485027 1.073365 2.254523 0.000000 15 H 4.249958 2.164374 1.082661 2.455860 0.000000 16 H 3.779747 2.142368 1.086782 2.938004 1.748774 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): 4.7279175 4.4930691 2.6772533 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 237.2638648189 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) = -231.718988510 A.U. after 9 cycles Convg = 0.9662D-08 -V/T = 2.0019 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 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= 1.83D+01 2.54D+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= 5.66D-01 1.56D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.26D-03 1.78D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.22D-05 1.44D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.45D-07 8.26D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.13D-09 4.92D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.42D-12 3.28D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.57D-14 1.79D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 54.00 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 0.007387118 0.001523913 0.003274225 2 6 0.007387156 -0.001523246 0.003275053 3 1 0.000479998 0.000222716 0.000087826 4 1 0.000508726 0.000431352 0.000211652 5 1 0.000508734 -0.000431243 0.000211766 6 1 0.000480057 -0.000222880 0.000087996 7 6 -0.004651806 -0.001248970 -0.003657221 8 1 -0.000725162 0.000023344 -0.000960203 9 1 -0.000054004 -0.000815756 -0.000280584 10 6 -0.003263915 -0.000186731 -0.000049212 11 1 0.000317165 0.000158765 0.001372488 12 6 -0.003261973 0.000185951 -0.000048411 13 6 -0.004650371 0.001248973 -0.003657063 14 1 0.000317515 -0.000158794 0.001372623 15 1 -0.000725096 -0.000023488 -0.000960436 16 1 -0.000054141 0.000816095 -0.000280498 ------------------------------------------------------------------- Cartesian Forces: Max 0.007387156 RMS 0.002234658 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 = 0.26319 NET REACTION COORDINATE UP TO THIS POINT = 4.49664 # 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 -1.249912 -0.781218 -0.105730 2 6 0 -1.250205 0.780736 -0.105759 3 1 0 -2.054492 -1.157109 0.515496 4 1 0 -1.415243 -1.145721 -1.111799 5 1 0 -1.415593 1.145142 -1.111853 6 1 0 -2.054971 1.156350 0.515394 7 6 0 0.105684 -1.353689 0.400533 8 1 0 0.134357 -2.425931 0.251453 9 1 0 0.186105 -1.171041 1.469407 10 6 0 1.241944 -0.658767 -0.320369 11 1 0 1.993654 -1.239232 -0.820389 12 6 0 1.241685 0.659265 -0.320344 13 6 0 0.105146 1.353713 0.400575 14 1 0 1.993166 1.240045 -0.820344 15 1 0 0.133409 2.425974 0.251551 16 1 0 0.185611 1.171038 1.469442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.561955 0.000000 3 H 1.083773 2.188168 0.000000 4 H 1.082761 2.179586 1.748387 0.000000 5 H 2.179587 1.082761 2.890816 2.290864 0.000000 6 H 2.188169 1.083773 2.313459 2.890768 1.748389 7 C 1.556171 2.578864 2.172147 2.154905 3.293289 8 H 2.179188 3.511030 2.543755 2.428715 4.124744 9 H 2.166833 2.890254 2.435245 3.037694 3.820085 10 C 2.504079 2.886007 3.437078 2.814983 3.308027 11 H 3.352796 3.887621 4.263663 3.422608 4.170511 12 C 2.886019 2.504060 3.855207 3.308118 2.814905 13 C 2.578849 1.556166 3.313830 3.293332 2.154899 14 H 3.887639 3.352768 4.890230 4.170621 3.422517 15 H 3.511027 2.179189 4.206550 4.124810 2.428747 16 H 2.890190 2.166832 3.368730 3.820067 3.037698 6 7 8 9 10 6 H 0.000000 7 C 3.313898 0.000000 8 H 4.206609 1.082936 0.000000 9 H 3.368873 1.087346 1.749526 0.000000 10 C 3.855229 1.514497 2.162544 2.140214 0.000000 11 H 4.890245 2.251262 2.452363 2.918056 1.073326 12 C 3.437075 2.421186 3.327396 2.769021 1.318032 13 C 2.172151 2.707403 3.782698 2.742871 2.421187 14 H 4.263638 3.432285 4.247741 3.784410 2.102331 15 H 2.543730 3.782700 4.851906 3.797956 3.327397 16 H 2.435288 2.742846 3.797936 2.342079 2.769016 11 12 13 14 15 11 H 0.000000 12 C 2.102331 0.000000 13 C 3.432285 1.514497 0.000000 14 H 2.479278 1.073326 2.251262 0.000000 15 H 4.247742 2.162545 1.082936 2.452362 0.000000 16 H 3.784409 2.140219 1.087346 2.918071 1.749528 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): 4.7256174 4.5574969 2.6859033 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 237.9164525860 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) = -231.719845609 A.U. after 10 cycles Convg = 0.2139D-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= 1.82D+01 2.54D+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= 5.60D-01 1.46D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.23D-03 1.63D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.22D-05 1.39D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.46D-07 8.20D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.15D-09 4.91D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.60D-12 3.33D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.65D-14 1.76D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 53.73 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 0.000568116 0.000294608 0.000892958 2 6 0.000568476 -0.000295182 0.000893674 3 1 0.000062348 0.000049476 0.000077765 4 1 -0.000037235 0.000120440 0.000083629 5 1 -0.000037262 -0.000120462 0.000083713 6 1 0.000062408 -0.000049581 0.000077902 7 6 -0.000154318 -0.002364043 -0.001386466 8 1 -0.000110541 0.000090363 -0.000514384 9 1 0.000028750 -0.000660481 -0.000304482 10 6 -0.000279329 -0.000235181 0.000675427 11 1 -0.000078102 0.000262133 0.000474936 12 6 -0.000278587 0.000235304 0.000675909 13 6 -0.000154796 0.002364654 -0.001386510 14 1 -0.000077941 -0.000262279 0.000475066 15 1 -0.000110539 -0.000090524 -0.000514543 16 1 0.000028552 0.000660754 -0.000304593 ------------------------------------------------------------------- Cartesian Forces: Max 0.002364654 RMS 0.000660959 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 = 0.25019 NET REACTION COORDINATE UP TO THIS POINT = 4.74683 # 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 -1.249704 -0.780933 -0.100007 2 6 0 -1.249996 0.780447 -0.100032 3 1 0 -2.051145 -1.155644 0.525904 4 1 0 -1.426124 -1.140800 -1.105968 5 1 0 -1.426480 1.140219 -1.106015 6 1 0 -2.051621 1.154879 0.525813 7 6 0 0.104594 -1.367042 0.389465 8 1 0 0.129930 -2.434947 0.209746 9 1 0 0.188356 -1.214955 1.463118 10 6 0 1.242545 -0.658726 -0.313991 11 1 0 2.006715 -1.233640 -0.800968 12 6 0 1.242288 0.659225 -0.313964 13 6 0 0.104053 1.367069 0.389507 14 1 0 2.006234 1.234455 -0.800920 15 1 0 0.128976 2.434992 0.209834 16 1 0 0.187849 1.214966 1.463155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.561380 0.000000 3 H 1.083735 2.186798 0.000000 4 H 1.082860 2.175803 1.747535 0.000000 5 H 2.175804 1.082860 2.885196 2.281019 0.000000 6 H 2.186799 1.083736 2.310523 2.885151 1.747536 7 C 1.554744 2.585775 2.170372 2.151884 3.296514 8 H 2.176028 3.512680 2.548266 2.413964 4.115270 9 H 2.167892 2.914434 2.428427 3.035169 3.841222 10 C 2.504401 2.886132 3.435221 2.825140 3.314694 11 H 3.361630 3.892817 4.270000 3.447612 4.185103 12 C 2.886149 2.504385 3.853029 3.314783 2.825071 13 C 2.585767 1.554742 3.320778 3.296558 2.151878 14 H 3.892840 3.361608 4.892378 4.185209 3.447534 15 H 3.512681 2.176028 4.212540 4.115332 2.413988 16 H 2.914386 2.167893 3.392835 3.841215 3.035174 6 7 8 9 10 6 H 0.000000 7 C 3.320834 0.000000 8 H 4.212589 1.083218 0.000000 9 H 3.392956 1.087602 1.750068 0.000000 10 C 3.853045 1.513768 2.160364 2.139818 0.000000 11 H 4.892388 2.247886 2.446836 2.903940 1.073140 12 C 3.435220 2.427946 3.329491 2.789506 1.317951 13 C 2.170376 2.734112 3.806351 2.797605 2.427945 14 H 4.269981 3.435265 4.243404 3.798705 2.098680 15 H 2.548242 3.806353 4.869939 3.859580 3.329492 16 H 2.428465 2.797590 3.859566 2.429920 2.789507 11 12 13 14 15 11 H 0.000000 12 C 2.098680 0.000000 13 C 3.435264 1.513768 0.000000 14 H 2.468095 1.073140 2.247887 0.000000 15 H 4.243404 2.160365 1.083218 2.446836 0.000000 16 H 3.798710 2.139823 1.087602 2.903953 1.750070 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): 4.6980957 4.5707573 2.6680919 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 237.6995528239 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) = -231.720189146 A.U. after 9 cycles Convg = 0.7798D-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= 1.82D+01 2.55D+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= 5.56D-01 1.40D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.17D-03 1.55D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.17D-05 1.39D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.44D-07 8.05D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.15D-09 4.86D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.59D-12 3.31D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.66D-14 1.78D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 53.76 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 -0.000133800 -0.000069886 0.000457584 2 6 -0.000133910 0.000069723 0.000457957 3 1 0.000031293 0.000012670 0.000077867 4 1 -0.000092321 0.000034349 0.000094374 5 1 -0.000092368 -0.000034373 0.000094460 6 1 0.000031339 -0.000012712 0.000077933 7 6 -0.000035534 -0.001148294 -0.000766134 8 1 -0.000027341 0.000259065 -0.000217801 9 1 -0.000007928 -0.000368399 -0.000376758 10 6 0.000254540 -0.000111342 0.000535061 11 1 0.000011286 0.000082105 0.000195626 12 6 0.000254606 0.000111447 0.000535069 13 6 -0.000035857 0.001148540 -0.000766106 14 1 0.000011299 -0.000082147 0.000195649 15 1 -0.000027244 -0.000259257 -0.000217836 16 1 -0.000008059 0.000368512 -0.000376944 ------------------------------------------------------------------- Cartesian Forces: Max 0.001148540 RMS 0.000351610 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 = 0.26096 NET REACTION COORDINATE UP TO THIS POINT = 5.00779 # 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 -1.252353 -0.780983 -0.093929 2 6 0 -1.252648 0.780496 -0.093948 3 1 0 -2.047309 -1.154646 0.540871 4 1 0 -1.443833 -1.137756 -1.098334 5 1 0 -1.444201 1.137174 -1.098373 6 1 0 -2.047782 1.153874 0.540796 7 6 0 0.103508 -1.378197 0.376759 8 1 0 0.126332 -2.441123 0.168766 9 1 0 0.189752 -1.255797 1.454085 10 6 0 1.246267 -0.658651 -0.306911 11 1 0 2.022984 -1.229511 -0.778961 12 6 0 1.246011 0.659150 -0.306886 13 6 0 0.102964 1.378225 0.376799 14 1 0 2.022505 1.230330 -0.778916 15 1 0 0.125377 2.441168 0.168847 16 1 0 0.189233 1.255814 1.454121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.561479 0.000000 3 H 1.083766 2.186150 0.000000 4 H 1.082951 2.173715 1.746843 0.000000 5 H 2.173716 1.082951 2.881545 2.274930 0.000000 6 H 2.186151 1.083767 2.308520 2.881505 1.746844 7 C 1.554533 2.592427 2.168622 2.151274 3.301289 8 H 2.173901 3.514175 2.553077 2.402026 4.108092 9 H 2.168286 2.936564 2.418395 3.032718 3.861496 10 C 2.510664 2.891552 3.436916 2.844738 3.330168 11 H 3.376134 3.903733 4.279585 3.482706 4.210058 12 C 2.891567 2.510650 3.854155 3.330244 2.844679 13 C 2.592421 1.554531 3.326564 3.301327 2.151269 14 H 3.903753 3.376116 4.898299 4.210150 3.482640 15 H 3.514178 2.173901 4.217682 4.108146 2.402045 16 H 2.936524 2.168287 3.412692 3.861492 3.032723 6 7 8 9 10 6 H 0.000000 7 C 3.326611 0.000000 8 H 4.217722 1.083325 0.000000 9 H 3.412795 1.087681 1.749590 0.000000 10 C 3.854169 1.513622 2.158177 2.138671 0.000000 11 H 4.898308 2.245482 2.442024 2.889278 1.073313 12 C 3.436916 2.433818 3.330408 2.807797 1.317801 13 C 2.168625 2.756422 3.825080 2.847130 2.433817 14 H 4.279571 3.438393 4.239474 3.811312 2.096087 15 H 2.553055 3.825082 4.882290 3.914527 3.330408 16 H 2.418428 2.847117 3.914516 2.511611 2.807799 11 12 13 14 15 11 H 0.000000 12 C 2.096087 0.000000 13 C 3.438393 1.513622 0.000000 14 H 2.459840 1.073313 2.245482 0.000000 15 H 4.239473 2.158177 1.083325 2.442024 0.000000 16 H 3.811318 2.138676 1.087681 2.889289 1.749591 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): 4.6789596 4.5685030 2.6466648 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 237.3910558197 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) = -231.720349905 A.U. after 9 cycles Convg = 0.7667D-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= 1.82D+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= 5.53D-01 1.38D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.11D-03 1.72D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.11D-05 1.39D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.41D-07 7.88D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.15D-09 4.87D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.55D-12 3.26D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.66D-14 1.79D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 53.82 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 -0.000065828 -0.000076437 0.000133633 2 6 -0.000065967 0.000076465 0.000133800 3 1 0.000038652 0.000014798 0.000001801 4 1 -0.000021973 0.000023576 0.000095411 5 1 -0.000021992 -0.000023598 0.000095530 6 1 0.000038734 -0.000014823 0.000001799 7 6 0.000016542 -0.000412751 -0.000158356 8 1 -0.000008181 0.000260628 -0.000039308 9 1 -0.000013577 -0.000154296 -0.000320367 10 6 0.000129935 -0.000108763 0.000173172 11 1 -0.000075466 0.000060281 0.000113960 12 6 0.000129881 0.000108774 0.000173116 13 6 0.000016390 0.000412838 -0.000158353 14 1 -0.000075441 -0.000060311 0.000113947 15 1 -0.000008085 -0.000260717 -0.000039321 16 1 -0.000013625 0.000154336 -0.000320464 ------------------------------------------------------------------- Cartesian Forces: Max 0.000412838 RMS 0.000146190 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 = 0.26442 NET REACTION COORDINATE UP TO THIS POINT = 5.27221 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. PES minimum detected within a second-order step. 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 -1.574401 -0.680850 -0.232299 2 6 0 -1.574684 0.680288 -0.232401 3 1 0 -2.054751 -1.223351 0.560284 4 1 0 -1.441103 -1.224456 -1.145113 5 1 0 -1.441588 1.223996 -1.145219 6 1 0 -2.055127 1.222710 0.560179 7 6 0 0.417933 -1.417159 0.502055 8 1 0 0.335412 -2.481538 0.385595 9 1 0 0.083253 -1.039857 1.446289 10 6 0 1.264847 -0.702416 -0.284473 11 1 0 1.795160 -1.205994 -1.071723 12 6 0 1.264557 0.702901 -0.284472 13 6 0 0.417358 1.417265 0.502156 14 1 0 1.794473 1.206767 -1.071827 15 1 0 0.334150 2.481637 0.385591 16 1 0 0.082889 1.039758 1.446397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.361138 0.000000 3 H 1.073887 2.117228 0.000000 4 H 1.070750 2.116350 1.812442 0.000000 5 H 2.116483 1.070780 3.045360 2.448452 0.000000 6 H 2.117229 1.073885 2.446061 3.045270 1.812406 7 C 2.247403 2.984833 2.480951 2.491247 3.625883 8 H 2.696600 3.745334 2.706738 2.660701 4.385442 9 H 2.386285 2.919872 2.321580 3.012159 3.763785 10 C 2.839809 3.158721 3.464783 2.887108 3.431725 11 H 3.512029 3.952008 4.181574 3.237147 4.048060 12 C 3.158666 2.839809 3.929614 3.431618 2.887152 13 C 2.984730 2.247430 3.617673 3.625750 2.491360 14 H 3.951862 3.511842 4.835886 4.047859 3.236939 15 H 3.745088 2.696372 4.411837 4.385169 2.660505 16 H 2.919780 2.386446 3.236720 3.763660 3.012381 6 7 8 9 10 6 H 0.000000 7 C 3.617777 0.000000 8 H 4.412098 1.073906 0.000000 9 H 3.236830 1.070488 1.807512 0.000000 10 C 3.929602 1.358951 2.116156 2.122632 0.000000 11 H 4.835950 2.101933 2.425211 3.049362 1.074516 12 C 3.464671 2.414550 3.384221 2.725476 1.405317 13 C 2.480807 2.834424 3.901406 2.653386 2.414554 14 H 4.181282 3.355139 4.225699 3.783715 2.131997 15 H 2.706293 3.901436 4.963176 3.686320 3.384284 16 H 2.321630 2.653389 3.686271 2.079615 2.725455 11 12 13 14 15 11 H 0.000000 12 C 2.131943 0.000000 13 C 3.355134 1.358988 0.000000 14 H 2.412761 1.074532 2.101947 0.000000 15 H 4.225748 2.116258 1.073965 2.425265 0.000000 16 H 3.783675 2.122668 1.070500 3.049404 1.807611 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): 4.4312089 3.5867372 2.3363167 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 227.2873924550 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) = -231.603998656 A.U. after 13 cycles Convg = 0.5672D-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= 2.86D+01 3.24D+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= 8.85D-01 1.76D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.64D-03 2.21D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.30D-05 1.44D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.46D-07 1.09D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.45D-09 6.52D-06. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.49D-12 3.84D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.76D-14 1.85D-08. Inverted reduced A of dimension 319 with in-core refinement. Isotropic polarizability for W= 0.000000 60.51 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 -0.008848405 0.001987396 -0.003022697 2 6 -0.008827126 -0.001966359 -0.002993566 3 1 0.000481553 0.000129963 -0.000046601 4 1 0.000331995 0.000140374 0.000305385 5 1 0.000336435 -0.000169745 0.000317159 6 1 0.000470733 -0.000132774 -0.000045457 7 6 0.008308799 -0.002768767 0.002868782 8 1 0.000363551 -0.000168691 0.000075395 9 1 -0.000303056 -0.000000804 -0.000676983 10 6 -0.000107653 -0.002263928 0.000622076 11 1 -0.000225714 -0.000002223 -0.000145374 12 6 -0.000147021 0.002300508 0.000642131 13 6 0.008306765 0.002790692 0.002827006 14 1 -0.000221842 -0.000010095 -0.000133368 15 1 0.000381158 0.000125348 0.000090398 16 1 -0.000300173 0.000009107 -0.000684287 ------------------------------------------------------------------- Cartesian Forces: Max 0.008848405 RMS 0.002759955 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: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26458 NET REACTION COORDINATE UP TO THIS POINT = 0.26458 # 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 -1.592344 -0.675226 -0.238424 2 6 0 -1.592595 0.674656 -0.238484 3 1 0 -2.047300 -1.224793 0.563750 4 1 0 -1.433116 -1.225049 -1.142903 5 1 0 -1.433543 1.224455 -1.143008 6 1 0 -2.047770 1.224127 0.563629 7 6 0 0.435448 -1.422827 0.507020 8 1 0 0.344760 -2.485969 0.387951 9 1 0 0.073555 -1.037658 1.437180 10 6 0 1.264383 -0.707306 -0.282897 11 1 0 1.790575 -1.206278 -1.075796 12 6 0 1.264073 0.707804 -0.282882 13 6 0 0.434860 1.422941 0.507087 14 1 0 1.790001 1.207021 -1.075802 15 1 0 0.343693 2.486044 0.388050 16 1 0 0.073171 1.037582 1.437248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349881 0.000000 3 H 1.073542 2.111454 0.000000 4 H 1.070393 2.110044 1.813804 0.000000 5 H 2.110042 1.070393 3.047710 2.449503 0.000000 6 H 2.111455 1.073540 2.448920 3.047706 1.813804 7 C 2.286161 3.011340 2.491280 2.500578 3.636457 8 H 2.724611 3.759696 2.709875 2.663508 4.390153 9 H 2.390444 2.918206 2.301288 2.993660 3.747782 10 C 2.857252 3.173974 3.457144 2.878223 3.427870 11 H 3.525244 3.960410 4.173457 3.224444 4.038306 12 C 3.173935 2.857205 3.926437 3.427883 2.878172 13 C 3.011254 2.286128 3.629714 3.636434 2.500628 14 H 3.960342 3.525120 4.829775 4.038310 3.224291 15 H 3.759565 2.724497 4.417921 4.390111 2.663515 16 H 2.918138 2.390517 3.221449 3.747743 2.993799 6 7 8 9 10 6 H 0.000000 7 C 3.629868 0.000000 8 H 4.418130 1.073626 0.000000 9 H 3.221612 1.069821 1.808877 0.000000 10 C 3.926498 1.350212 2.111725 2.117986 0.000000 11 H 4.829852 2.094891 2.422921 3.048218 1.074496 12 C 3.457090 2.418709 3.390478 2.724442 1.415110 13 C 2.491219 2.845768 3.911763 2.655215 2.418705 14 H 4.173309 3.355032 4.227229 3.781514 2.137667 15 H 2.709678 3.911757 4.972012 3.686479 3.390475 16 H 2.301391 2.655218 3.686488 2.075241 2.724430 11 12 13 14 15 11 H 0.000000 12 C 2.137669 0.000000 13 C 3.355037 1.350210 0.000000 14 H 2.413299 1.074495 2.094891 0.000000 15 H 4.227239 2.111725 1.073624 2.422926 0.000000 16 H 3.781504 2.117983 1.069823 3.048219 1.808878 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): 4.4113290 3.5441121 2.3147943 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 226.8807315341 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) = -231.606015331 A.U. after 11 cycles Convg = 0.3646D-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= 2.81D+01 3.24D+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= 8.61D-01 1.88D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.55D-03 2.33D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.44D-05 1.23D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.25D-07 1.10D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.29D-09 6.42D-06. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.42D-12 3.78D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.17D-14 1.47D-08. Inverted reduced A of dimension 319 with in-core refinement. Isotropic polarizability for W= 0.000000 59.32 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 -0.014531113 0.003338015 -0.004940027 2 6 -0.014523146 -0.003348304 -0.004937432 3 1 0.000505892 0.000059484 0.000037413 4 1 0.000425285 0.000119025 0.000299394 5 1 0.000425767 -0.000118431 0.000299633 6 1 0.000505424 -0.000058536 0.000039185 7 6 0.013636260 -0.004755744 0.004547415 8 1 0.000716222 -0.000306871 0.000195981 9 1 -0.000463470 -0.000005540 -0.000827856 10 6 -0.000016275 -0.003482422 0.000919504 11 1 -0.000276192 -0.000003595 -0.000234152 12 6 -0.000014927 0.003481240 0.000921136 13 6 0.013631343 0.004763095 0.004545088 14 1 -0.000274116 0.000004065 -0.000233112 15 1 0.000717767 0.000308862 0.000196611 16 1 -0.000464721 0.000005657 -0.000828781 ------------------------------------------------------------------- Cartesian Forces: Max 0.014531113 RMS 0.004523096 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: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26454 NET REACTION COORDINATE UP TO THIS POINT = 0.52912 # 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 -1.610705 -0.670637 -0.244635 2 6 0 -1.610950 0.670057 -0.244692 3 1 0 -2.042353 -1.225882 0.566147 4 1 0 -1.427356 -1.225245 -1.141289 5 1 0 -1.427781 1.224655 -1.141389 6 1 0 -2.042817 1.225216 0.566033 7 6 0 0.452812 -1.428945 0.512423 8 1 0 0.356541 -2.491129 0.391380 9 1 0 0.065973 -1.036842 1.428924 10 6 0 1.264404 -0.711686 -0.281719 11 1 0 1.787254 -1.206464 -1.079412 12 6 0 1.264095 0.712185 -0.281702 13 6 0 0.452221 1.429070 0.512487 14 1 0 1.786699 1.207208 -1.079404 15 1 0 0.355486 2.491216 0.391484 16 1 0 0.065576 1.036766 1.428986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340694 0.000000 3 H 1.073305 2.106692 0.000000 4 H 1.070138 2.104700 1.814816 0.000000 5 H 2.104700 1.070138 3.049346 2.449900 0.000000 6 H 2.106695 1.073305 2.451097 3.049344 1.814816 7 C 2.325139 3.039432 2.503991 2.512228 3.648742 8 H 2.754771 3.777394 2.717736 2.670922 4.397754 9 H 2.397115 2.920029 2.285861 2.978511 3.735262 10 C 2.875641 3.190336 3.452233 2.871964 3.425830 11 H 3.539786 3.970627 4.168229 3.215260 4.031207 12 C 3.190305 2.875592 3.925245 3.425848 2.871913 13 C 3.039353 2.325101 3.643425 3.648722 2.512270 14 H 3.970579 3.539674 4.825910 4.031229 3.215125 15 H 3.777284 2.754671 4.426845 4.397727 2.670940 16 H 2.919957 2.397167 3.210518 3.735218 2.978631 6 7 8 9 10 6 H 0.000000 7 C 3.643571 0.000000 8 H 4.427035 1.073385 0.000000 9 H 3.210683 1.069282 1.809939 0.000000 10 C 3.925300 1.343057 2.108008 2.113826 0.000000 11 H 4.825971 2.089060 2.420854 3.046856 1.074473 12 C 3.452176 2.423479 3.396751 2.724120 1.423871 13 C 2.503924 2.858015 3.923236 2.658903 2.423477 14 H 4.168090 3.355960 4.229215 3.779996 2.142720 15 H 2.717551 3.923233 4.982345 3.688807 3.396750 16 H 2.285940 2.658904 3.688812 2.073608 2.724111 11 12 13 14 15 11 H 0.000000 12 C 2.142720 0.000000 13 C 3.355964 1.343056 0.000000 14 H 2.413672 1.074473 2.089060 0.000000 15 H 4.229223 2.108009 1.073385 2.420859 0.000000 16 H 3.779989 2.113825 1.069283 3.046857 1.809941 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): 4.3885795 3.4985095 2.2915326 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 226.3875968930 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) = -231.608745848 A.U. after 11 cycles Convg = 0.2943D-08 -V/T = 2.0011 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 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= 2.75D+01 3.22D+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= 8.34D-01 1.97D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.51D-03 2.38D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.50D-05 1.34D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.06D-07 1.11D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.18D-09 6.27D-06. 31 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.93D-12 3.41D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 8.89D-15 1.53D-08. Inverted reduced A of dimension 322 with in-core refinement. Isotropic polarizability for W= 0.000000 58.19 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 -0.017836951 0.003188311 -0.006016138 2 6 -0.017832031 -0.003197277 -0.006013659 3 1 0.000318093 0.000040769 0.000006451 4 1 0.000301634 0.000111749 0.000232965 5 1 0.000301699 -0.000111713 0.000233193 6 1 0.000318539 -0.000040966 0.000006725 7 6 0.016303068 -0.006135475 0.005718593 8 1 0.001082950 -0.000450657 0.000335585 9 1 -0.000395004 -0.000092181 -0.000793157 10 6 0.000435065 -0.003693912 0.000766599 11 1 -0.000211051 -0.000002275 -0.000253165 12 6 0.000435970 0.003694162 0.000769319 13 6 0.016299854 0.006143460 0.005716869 14 1 -0.000209853 0.000002326 -0.000252293 15 1 0.001083616 0.000451382 0.000335819 16 1 -0.000395598 0.000092298 -0.000793705 ------------------------------------------------------------------- Cartesian Forces: Max 0.017836951 RMS 0.005468255 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: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26453 NET REACTION COORDINATE UP TO THIS POINT = 0.79366 # 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 -1.629437 -0.667164 -0.250913 2 6 0 -1.629677 0.666574 -0.250968 3 1 0 -2.040723 -1.226669 0.567253 4 1 0 -1.424496 -1.225217 -1.140521 5 1 0 -1.424921 1.224627 -1.140619 6 1 0 -2.041182 1.226000 0.567142 7 6 0 0.469941 -1.435472 0.518206 8 1 0 0.371275 -2.497147 0.396089 9 1 0 0.061013 -1.037631 1.422107 10 6 0 1.264961 -0.715457 -0.280948 11 1 0 1.785420 -1.206511 -1.082489 12 6 0 1.264653 0.715956 -0.280929 13 6 0 0.469346 1.435604 0.518269 14 1 0 1.784877 1.207256 -1.082472 15 1 0 0.370225 2.497242 0.396195 16 1 0 0.060609 1.037554 1.422165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333738 0.000000 3 H 1.073125 2.103048 0.000000 4 H 1.069966 2.100542 1.815552 0.000000 5 H 2.100542 1.069966 3.050392 2.449844 0.000000 6 H 2.103050 1.073125 2.452669 3.050390 1.815552 7 C 2.364154 3.068977 2.519809 2.526751 3.663103 8 H 2.787525 3.798897 2.731510 2.683983 4.409012 9 H 2.407044 2.926077 2.276798 2.967994 3.727382 10 C 2.894956 3.207778 3.450845 2.869128 3.426139 11 H 3.555792 3.982809 4.166704 3.210494 4.027418 12 C 3.207753 2.894907 3.926667 3.426160 2.869080 13 C 3.068903 2.364113 3.659310 3.663085 2.526790 14 H 3.982772 3.555688 4.825018 4.027452 3.210371 15 H 3.798797 2.787431 4.439532 4.408993 2.684007 16 H 2.926006 2.407087 3.205180 3.727336 2.968107 6 7 8 9 10 6 H 0.000000 7 C 3.659449 0.000000 8 H 4.439711 1.073220 0.000000 9 H 3.205342 1.068895 1.810846 0.000000 10 C 3.926716 1.337581 2.105106 2.110375 0.000000 11 H 4.825068 2.084498 2.419037 3.045505 1.074467 12 C 3.450785 2.428750 3.403015 2.724729 1.431414 13 C 2.519737 2.871076 3.935870 2.664686 2.428748 14 H 4.166570 3.357862 4.231668 3.779436 2.146993 15 H 2.731330 3.935869 4.994388 3.693701 3.403015 16 H 2.276863 2.664686 3.693705 2.075185 2.724722 11 12 13 14 15 11 H 0.000000 12 C 2.146993 0.000000 13 C 3.357864 1.337581 0.000000 14 H 2.413767 1.074467 2.084499 0.000000 15 H 4.231674 2.105107 1.073220 2.419040 0.000000 16 H 3.779431 2.110374 1.068896 3.045506 1.810847 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): 4.3630587 3.4499164 2.2665598 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 225.8000933160 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) = -231.611817530 A.U. after 11 cycles Convg = 0.2342D-08 -V/T = 2.0010 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 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= 2.70D+01 3.20D+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= 8.11D-01 2.04D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.52D-03 2.39D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.54D-05 1.41D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.93D-07 1.14D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.11D-09 6.10D-06. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.74D-12 3.06D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 7.93D-15 1.49D-08. Inverted reduced A of dimension 319 with in-core refinement. Isotropic polarizability for W= 0.000000 57.24 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 -0.019297770 0.002543457 -0.006449446 2 6 -0.019294492 -0.002552563 -0.006447982 3 1 0.000020772 0.000027592 -0.000061038 4 1 0.000070982 0.000099076 0.000131657 5 1 0.000070989 -0.000099073 0.000131770 6 1 0.000021231 -0.000027802 -0.000060769 7 6 0.017184261 -0.006843737 0.006291814 8 1 0.001405532 -0.000553886 0.000466714 9 1 -0.000223441 -0.000212416 -0.000649286 10 6 0.000931330 -0.003387523 0.000496324 11 1 -0.000092974 0.000008493 -0.000228617 12 6 0.000932292 0.003387948 0.000498642 13 6 0.017181599 0.006851738 0.006291034 14 1 -0.000092152 -0.000008446 -0.000228011 15 1 0.001405736 0.000554609 0.000466757 16 1 -0.000223893 0.000212531 -0.000649563 ------------------------------------------------------------------- Cartesian Forces: Max 0.019297770 RMS 0.005837571 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: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26454 NET REACTION COORDINATE UP TO THIS POINT = 1.05819 # 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 -1.648378 -0.664616 -0.257194 2 6 0 -1.648616 0.664018 -0.257247 3 1 0 -2.042518 -1.227231 0.567111 4 1 0 -1.424650 -1.225072 -1.140637 5 1 0 -1.425076 1.224482 -1.140733 6 1 0 -2.042972 1.226560 0.567004 7 6 0 0.486770 -1.442226 0.524200 8 1 0 0.388903 -2.503870 0.402008 9 1 0 0.058613 -1.039987 1.416911 10 6 0 1.265987 -0.718646 -0.280493 11 1 0 1.785063 -1.206375 -1.084977 12 6 0 1.265680 0.719146 -0.280472 13 6 0 0.486173 1.442366 0.524263 14 1 0 1.784528 1.207120 -1.084954 15 1 0 0.387855 2.503973 0.402114 16 1 0 0.058204 1.039912 1.416967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.328634 0.000000 3 H 1.073015 2.100369 0.000000 4 H 1.069877 2.097426 1.816086 0.000000 5 H 2.097426 1.069877 3.051043 2.449554 0.000000 6 H 2.100370 1.073015 2.453792 3.051043 1.816085 7 C 2.402937 3.099482 2.538771 2.544084 3.679468 8 H 2.822749 3.823821 2.751158 2.702601 4.423932 9 H 2.420196 2.936166 2.274196 2.962326 3.724338 10 C 2.914959 3.226020 3.453012 2.869816 3.428932 11 H 3.573127 3.996705 4.168957 3.210250 4.027053 12 C 3.225999 2.914910 3.930770 3.428957 2.869770 13 C 3.099412 2.402895 3.677344 3.679452 2.544122 14 H 3.996676 3.573028 4.827179 4.027094 3.210135 15 H 3.823727 2.822659 4.455987 4.423916 2.702627 16 H 2.936095 2.420232 3.205499 3.724292 2.962435 6 7 8 9 10 6 H 0.000000 7 C 3.677478 0.000000 8 H 4.456159 1.073125 0.000000 9 H 3.205658 1.068666 1.811649 0.000000 10 C 3.930813 1.333521 2.102881 2.107651 0.000000 11 H 4.827221 2.081019 2.417412 3.044299 1.074483 12 C 3.452950 2.434281 3.409156 2.726292 1.437792 13 C 2.538695 2.884592 3.949327 2.672397 2.434280 14 H 4.168824 3.360444 4.234415 3.779894 2.150492 15 H 2.750980 3.949326 5.007843 3.701063 3.409156 16 H 2.274251 2.672397 3.701066 2.079899 2.726286 11 12 13 14 15 11 H 0.000000 12 C 2.150492 0.000000 13 C 3.360446 1.333521 0.000000 14 H 2.413495 1.074483 2.081020 0.000000 15 H 4.234420 2.102881 1.073124 2.417415 0.000000 16 H 3.779890 2.107650 1.068666 3.044300 1.811650 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): 4.3357610 3.3991167 2.2403528 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 225.1360513212 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) = -231.614993212 A.U. after 11 cycles Convg = 0.1860D-08 -V/T = 2.0010 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 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= 2.66D+01 3.18D+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= 7.94D-01 2.10D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.57D-03 2.38D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.56D-05 1.45D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.84D-07 1.16D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.07D-09 5.91D-06. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.66D-12 2.81D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 7.58D-15 1.47D-08. Inverted reduced A of dimension 319 with in-core refinement. Isotropic polarizability for W= 0.000000 56.46 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 -0.019548710 0.001848550 -0.006461132 2 6 -0.019546487 -0.001857403 -0.006460207 3 1 -0.000284756 0.000018777 -0.000134953 4 1 -0.000179136 0.000082519 0.000029211 5 1 -0.000179141 -0.000082620 0.000029280 6 1 -0.000284365 -0.000019057 -0.000134753 7 6 0.017014620 -0.007014072 0.006388393 8 1 0.001651923 -0.000607890 0.000566876 9 1 -0.000032279 -0.000327249 -0.000472193 10 6 0.001345558 -0.002883734 0.000264593 11 1 0.000032074 0.000024117 -0.000182358 12 6 0.001346430 0.002884323 0.000266499 13 6 0.017012299 0.007021743 0.006388151 14 1 0.000032677 -0.000024049 -0.000181920 15 1 0.001651934 0.000608648 0.000566864 16 1 -0.000032640 0.000327398 -0.000472354 ------------------------------------------------------------------- Cartesian Forces: Max 0.019548710 RMS 0.005848528 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= -0.0016920850 Current lowest Hessian eigenvalue = 0.0002349773 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: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26456 NET REACTION COORDINATE UP TO THIS POINT = 1.32275 # 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 -1.667405 -0.662775 -0.263425 2 6 0 -1.667641 0.662168 -0.263478 3 1 0 -2.047518 -1.227626 0.565863 4 1 0 -1.427651 -1.224887 -1.141575 5 1 0 -1.428077 1.224295 -1.141671 6 1 0 -2.047968 1.226952 0.565758 7 6 0 0.503277 -1.449039 0.530249 8 1 0 0.409130 -2.511077 0.408935 9 1 0 0.058499 -1.043742 1.413288 10 6 0 1.267405 -0.721318 -0.280248 11 1 0 1.786064 -1.206032 -1.086865 12 6 0 1.267099 0.721818 -0.280225 13 6 0 0.502678 1.449186 0.530312 14 1 0 1.785535 1.206778 -1.086837 15 1 0 0.408082 2.511190 0.409041 16 1 0 0.058087 1.043668 1.413343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.324944 0.000000 3 H 1.072968 2.098437 0.000000 4 H 1.069859 2.095144 1.816477 0.000000 5 H 2.095144 1.069860 3.051442 2.449182 0.000000 6 H 2.098438 1.072968 2.454577 3.051441 1.816476 7 C 2.441309 3.130509 2.560634 2.563927 3.697588 8 H 2.860120 3.851572 2.776147 2.726193 4.442152 9 H 2.436236 2.949786 2.277553 2.961212 3.725817 10 C 2.935442 3.244813 3.458462 2.873811 3.434105 11 H 3.591605 4.012009 4.174725 3.214236 4.029912 12 C 3.244795 2.935393 3.937369 3.434131 2.873768 13 C 3.130441 2.441267 3.697308 3.697573 2.563965 14 H 4.011986 3.591510 4.832188 4.029957 3.214127 15 H 3.851482 2.860033 4.475858 4.442139 2.726221 16 H 2.949716 2.436269 3.211007 3.725770 2.961318 6 7 8 9 10 6 H 0.000000 7 C 3.697437 0.000000 8 H 4.476023 1.073083 0.000000 9 H 3.211162 1.068574 1.812385 0.000000 10 C 3.937407 1.330553 2.101153 2.105581 0.000000 11 H 4.832222 2.078377 2.415887 3.043285 1.074517 12 C 3.458398 2.439859 3.415064 2.728718 1.443136 13 C 2.560555 2.898225 3.963227 2.681723 2.439857 14 H 4.174593 3.363408 4.237248 3.781286 2.153277 15 H 2.775970 3.963226 5.022267 3.710561 3.415064 16 H 2.277600 2.681723 3.710563 2.087410 2.728713 11 12 13 14 15 11 H 0.000000 12 C 2.153276 0.000000 13 C 3.363409 1.330553 0.000000 14 H 2.412810 1.074517 2.078377 0.000000 15 H 4.237252 2.101154 1.073083 2.415889 0.000000 16 H 3.781282 2.105581 1.068575 3.043285 1.812385 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): 4.3076978 3.3469234 2.2133838 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 224.4174954179 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) = -231.618134967 A.U. after 11 cycles Convg = 0.1474D-08 -V/T = 2.0010 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 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= 2.63D+01 3.17D+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= 7.81D-01 2.14D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.64D-03 2.35D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.58D-05 1.47D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.78D-07 1.16D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.04D-09 5.77D-06. 29 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.60D-12 2.66D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 7.41D-15 1.52D-08. Inverted reduced A of dimension 320 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 -0.019083946 0.001286780 -0.006224743 2 6 -0.019082416 -0.001295203 -0.006224146 3 1 -0.000540891 0.000013258 -0.000196652 4 1 -0.000395742 0.000065195 -0.000055956 5 1 -0.000395743 -0.000065388 -0.000055913 6 1 -0.000540577 -0.000013597 -0.000196503 7 6 0.016293027 -0.006813783 0.006162828 8 1 0.001809684 -0.000616607 0.000626832 9 1 0.000132282 -0.000415753 -0.000308128 10 6 0.001645931 -0.002363630 0.000124889 11 1 0.000139335 0.000040413 -0.000130364 12 6 0.001646692 0.002364330 0.000126412 13 6 0.016290979 0.006820978 0.006162893 14 1 0.000139797 -0.000040321 -0.000130041 15 1 0.001809618 0.000617399 0.000626816 16 1 0.000131969 0.000415931 -0.000308223 ------------------------------------------------------------------- Cartesian Forces: Max 0.019083946 RMS 0.005655553 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: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26458 NET REACTION COORDINATE UP TO THIS POINT = 1.58733 # 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 -1.686451 -0.661444 -0.269574 2 6 0 -1.686686 0.660828 -0.269626 3 1 0 -2.055306 -1.227892 0.563703 4 1 0 -1.433145 -1.224707 -1.143214 5 1 0 -1.433572 1.224112 -1.143310 6 1 0 -2.055754 1.227213 0.563599 7 6 0 0.519478 -1.455778 0.536236 8 1 0 0.431514 -2.518531 0.416607 9 1 0 0.060294 -1.048652 1.411042 10 6 0 1.269152 -0.723554 -0.280113 11 1 0 1.788242 -1.205482 -1.088184 12 6 0 1.268847 0.724055 -0.280089 13 6 0 0.518877 1.455933 0.536299 14 1 0 1.787718 1.206230 -1.088153 15 1 0 0.430465 2.518653 0.416712 16 1 0 0.059878 1.048579 1.411096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.322272 0.000000 3 H 1.072972 2.097041 0.000000 4 H 1.069896 2.093485 1.816772 0.000000 5 H 2.093485 1.069896 3.051683 2.448819 0.000000 6 H 2.097042 1.072972 2.455105 3.051683 1.816771 7 C 2.479198 3.161739 2.584995 2.585863 3.717134 8 H 2.899206 3.881496 2.805649 2.753902 4.463100 9 H 2.454693 2.966295 2.286017 2.964048 3.731193 10 C 2.956274 3.263985 3.466757 2.880713 3.441399 11 H 3.611038 4.028433 4.183551 3.221914 4.035597 12 C 3.263970 2.956227 3.946146 3.441427 2.880672 13 C 3.161675 2.479156 3.718882 3.717121 2.585901 14 H 4.028415 3.610946 4.839670 4.035647 3.221811 15 H 3.881409 2.899121 4.498585 4.463089 2.753931 16 H 2.966226 2.454723 3.220932 3.731146 2.964151 6 7 8 9 10 6 H 0.000000 7 C 3.719006 0.000000 8 H 4.498745 1.073076 0.000000 9 H 3.221083 1.068591 1.813078 0.000000 10 C 3.946180 1.328378 2.099761 2.104051 0.000000 11 H 4.839700 2.076331 2.414374 3.042454 1.074564 12 C 3.466691 2.445324 3.420654 2.731851 1.447609 13 C 2.584914 2.911711 3.977225 2.692288 2.445323 14 H 4.183420 3.366505 4.239980 3.783445 2.155436 15 H 2.805472 3.977224 5.037184 3.721744 3.420653 16 H 2.286058 2.692288 3.721747 2.097231 2.731847 11 12 13 14 15 11 H 0.000000 12 C 2.155436 0.000000 13 C 3.366506 1.328378 0.000000 14 H 2.411712 1.074564 2.076332 0.000000 15 H 4.239983 2.099762 1.073076 2.414376 0.000000 16 H 3.783442 2.104050 1.068591 3.042455 1.813078 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): 4.2797022 3.2940114 2.1860340 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 223.6648047024 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) = -231.621165421 A.U. after 11 cycles Convg = 0.1159D-08 -V/T = 2.0010 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 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= 2.61D+01 3.16D+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= 7.73D-01 2.18D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.72D-03 2.32D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.60D-05 1.47D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.73D-07 1.16D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.01D-09 5.83D-06. 30 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.53D-12 2.57D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 7.26D-15 1.44D-08. Inverted reduced A of dimension 321 with in-core refinement. Isotropic polarizability for W= 0.000000 55.37 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.018234324 0.000881423 -0.005857429 2 6 -0.018233249 -0.000889330 -0.005857039 3 1 -0.000728033 0.000010457 -0.000239943 4 1 -0.000558523 0.000049784 -0.000117790 5 1 -0.000558520 -0.000050045 -0.000117764 6 1 -0.000727785 -0.000010839 -0.000239834 7 6 0.015310210 -0.006392186 0.005754864 8 1 0.001882366 -0.000590777 0.000648160 9 1 0.000255481 -0.000472380 -0.000176641 10 6 0.001852605 -0.001901755 0.000069995 11 1 0.000220132 0.000054778 -0.000082285 12 6 0.001853255 0.001902529 0.000071193 13 6 0.015308409 0.006398847 0.005755098 14 1 0.000220496 -0.000054667 -0.000082043 15 1 0.001882280 0.000591583 0.000648156 16 1 0.000255198 0.000472577 -0.000176698 ------------------------------------------------------------------- Cartesian Forces: Max 0.018234324 RMS 0.005356548 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: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26461 NET REACTION COORDINATE UP TO THIS POINT = 1.85194 # 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 -1.705497 -0.660469 -0.275624 2 6 0 -1.705731 0.659845 -0.275676 3 1 0 -2.065418 -1.228058 0.560826 4 1 0 -1.440728 -1.224552 -1.145418 5 1 0 -1.441154 1.223953 -1.145513 6 1 0 -2.065862 1.227374 0.560723 7 6 0 0.535403 -1.462355 0.542090 8 1 0 0.455561 -2.526018 0.424751 9 1 0 0.063628 -1.054459 1.409925 10 6 0 1.271195 -0.725431 -0.280012 11 1 0 1.791399 -1.204737 -1.089000 12 6 0 1.270890 0.725933 -0.279987 13 6 0 0.534800 1.462517 0.542152 14 1 0 1.790880 1.205486 -1.088966 15 1 0 0.454510 2.526151 0.424857 16 1 0 0.063208 1.054389 1.409979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320313 0.000000 3 H 1.073009 2.096017 0.000000 4 H 1.069970 2.092279 1.817008 0.000000 5 H 2.092279 1.069970 3.051828 2.448506 0.000000 6 H 2.096018 1.073009 2.455432 3.051828 1.817007 7 C 2.516607 3.192985 2.611420 2.609468 3.737784 8 H 2.939553 3.912992 2.838759 2.784808 4.486150 9 H 2.475097 2.985083 2.298682 2.970151 3.739759 10 C 2.977404 3.283458 3.477445 2.890081 3.450511 11 H 3.631266 4.045749 4.194938 3.232680 4.043653 12 C 3.283445 2.977357 3.956765 3.450541 2.890042 13 C 3.192923 2.516566 3.741747 3.737773 2.609506 14 H 4.045734 3.631177 4.849224 4.043706 3.232581 15 H 3.912908 2.939470 4.523561 4.486141 2.784838 16 H 2.985015 2.475125 3.234451 3.739713 2.970252 6 7 8 9 10 6 H 0.000000 7 C 3.741867 0.000000 8 H 4.523717 1.073090 0.000000 9 H 3.234600 1.068686 1.813743 0.000000 10 C 3.956796 1.326762 2.098586 2.102942 0.000000 11 H 4.849249 2.074692 2.412818 3.041776 1.074620 12 C 3.477377 2.450582 3.425872 2.735522 1.451364 13 C 2.611337 2.924872 3.991049 2.703738 2.450581 14 H 4.194808 3.369561 4.242468 3.786186 2.157063 15 H 2.838584 3.991048 5.052169 3.734156 3.425872 16 H 2.298717 2.703738 3.734157 2.108849 2.735519 11 12 13 14 15 11 H 0.000000 12 C 2.157062 0.000000 13 C 3.369561 1.326762 0.000000 14 H 2.410223 1.074620 2.074692 0.000000 15 H 4.242471 2.098586 1.073090 2.412819 0.000000 16 H 3.786184 2.102942 1.068686 3.041777 1.813744 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): 4.2523587 3.2408546 2.1585654 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 222.8935965472 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) = -231.624042026 A.U. after 10 cycles Convg = 0.7790D-08 -V/T = 2.0010 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 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= 2.60D+01 3.16D+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= 7.66D-01 2.22D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.79D-03 2.29D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.61D-05 1.46D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.69D-07 1.16D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.86D-10 5.79D-06. 29 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.45D-12 2.52D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 7.13D-15 1.32D-08. Inverted reduced A of dimension 320 with in-core refinement. Isotropic polarizability for W= 0.000000 54.99 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 -0.017199865 0.000601626 -0.005430888 2 6 -0.017199090 -0.000608987 -0.005430629 3 1 -0.000849437 0.000009356 -0.000265493 4 1 -0.000667285 0.000037354 -0.000157715 5 1 -0.000667278 -0.000037657 -0.000157700 6 1 -0.000849240 -0.000009763 -0.000265412 7 6 0.014222624 -0.005856830 0.005263411 8 1 0.001882495 -0.000542571 0.000638064 9 1 0.000339504 -0.000499822 -0.000079624 10 6 0.001997267 -0.001518058 0.000074136 11 1 0.000274742 0.000065995 -0.000042774 12 6 0.001997815 0.001518883 0.000075068 13 6 0.014221051 0.005862949 0.005263730 14 1 0.000275037 -0.000065871 -0.000042590 15 1 0.001882414 0.000543366 0.000638076 16 1 0.000339244 0.000500031 -0.000079658 ------------------------------------------------------------------- Cartesian Forces: Max 0.017199865 RMS 0.005009364 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: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26463 NET REACTION COORDINATE UP TO THIS POINT = 2.11656 # 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 -1.724557 -0.659744 -0.281570 2 6 0 -1.724789 0.659112 -0.281622 3 1 0 -2.077431 -1.228147 0.557399 4 1 0 -1.450018 -1.224429 -1.148060 5 1 0 -1.450444 1.223826 -1.148155 6 1 0 -2.077874 1.227458 0.557298 7 6 0 0.551087 -1.468714 0.547771 8 1 0 0.480786 -2.533366 0.433125 9 1 0 0.068198 -1.060932 1.409709 10 6 0 1.273525 -0.727018 -0.279891 11 1 0 1.795353 -1.203816 -1.089394 12 6 0 1.273221 0.727520 -0.279864 13 6 0 0.550483 1.468882 0.547834 14 1 0 1.794837 1.204566 -1.089357 15 1 0 0.479733 2.533510 0.433231 16 1 0 0.067775 1.060864 1.409763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.318856 0.000000 3 H 1.073067 2.095247 0.000000 4 H 1.070068 2.091397 1.817210 0.000000 5 H 2.091397 1.070068 3.051917 2.448255 0.000000 6 H 2.095248 1.073066 2.455605 3.051917 1.817209 7 C 2.553584 3.224151 2.639522 2.634376 3.759263 8 H 2.980736 3.945547 2.874633 2.818060 4.510719 9 H 2.497067 3.005653 2.314761 2.978908 3.750874 10 C 2.998837 3.303218 3.490142 2.901520 3.461168 11 H 3.652172 4.063792 4.208442 3.245967 4.053653 12 C 3.303207 2.998791 3.968943 3.461199 2.901482 13 C 3.224091 2.553544 3.765632 3.759253 2.634414 14 H 4.063780 3.652086 4.860490 4.053708 3.245871 15 H 3.945466 2.980654 4.550227 4.510712 2.818091 16 H 3.005587 2.497093 3.250847 3.750829 2.979008 6 7 8 9 10 6 H 0.000000 7 C 3.765749 0.000000 8 H 4.550379 1.073113 0.000000 9 H 3.250993 1.068834 1.814389 0.000000 10 C 3.968971 1.325539 2.097551 2.102156 0.000000 11 H 4.860512 2.073325 2.411194 3.041216 1.074680 12 C 3.490073 2.455585 3.430698 2.739580 1.454538 13 C 2.639438 2.937596 4.004498 2.715766 2.455584 14 H 4.208312 3.372466 4.244623 3.789340 2.158245 15 H 2.874460 4.004498 5.066876 3.747383 3.430697 16 H 2.314791 2.715766 3.747385 2.121796 2.739577 11 12 13 14 15 11 H 0.000000 12 C 2.158244 0.000000 13 C 3.372467 1.325539 0.000000 14 H 2.408382 1.074680 2.073325 0.000000 15 H 4.244625 2.097552 1.073113 2.411195 0.000000 16 H 3.789338 2.102155 1.068834 3.041216 1.814390 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): 4.2260358 3.1877480 2.1311384 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 222.1145260227 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) = -231.626742566 A.U. after 10 cycles Convg = 0.5878D-08 -V/T = 2.0011 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 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= 2.59D+01 3.16D+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= 7.62D-01 2.25D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.86D-03 2.26D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.62D-05 1.45D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.64D-07 1.15D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.63D-10 5.74D-06. 30 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.37D-12 2.46D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.98D-15 1.24D-08. Inverted reduced A of dimension 321 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 -0.016094124 0.000410462 -0.004986269 2 6 -0.016093549 -0.000417281 -0.004986096 3 1 -0.000917646 0.000008985 -0.000276756 4 1 -0.000730688 0.000027909 -0.000180076 5 1 -0.000730679 -0.000028235 -0.000180068 6 1 -0.000917489 -0.000009402 -0.000276695 7 6 0.013111248 -0.005275900 0.004748826 8 1 0.001825830 -0.000482465 0.000605201 9 1 0.000392722 -0.000503728 -0.000011256 10 6 0.002105661 -0.001209540 0.000112746 11 1 0.000307109 0.000073685 -0.000013148 12 6 0.002106120 0.001210403 0.000113469 13 6 0.013109885 0.005281491 0.004749180 14 1 0.000307351 -0.000073555 -0.000013008 15 1 0.001825766 0.000483230 0.000605226 16 1 0.000392482 0.000503942 -0.000011275 ------------------------------------------------------------------- Cartesian Forces: Max 0.016094124 RMS 0.004646629 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: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26464 NET REACTION COORDINATE UP TO THIS POINT = 2.38120 # 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 -1.743659 -0.659198 -0.287413 2 6 0 -1.743891 0.658558 -0.287465 3 1 0 -2.091011 -1.228178 0.553554 4 1 0 -1.460700 -1.224336 -1.151033 5 1 0 -1.461126 1.223728 -1.151128 6 1 0 -2.091451 1.227483 0.553454 7 6 0 0.566561 -1.474818 0.553263 8 1 0 0.506739 -2.540445 0.441522 9 1 0 0.073786 -1.067866 1.410209 10 6 0 1.276156 -0.728369 -0.279710 11 1 0 1.799946 -1.202741 -1.089453 12 6 0 1.275852 0.728872 -0.279683 13 6 0 0.565955 1.474993 0.553326 14 1 0 1.799433 1.203494 -1.089415 15 1 0 0.505686 2.540599 0.441629 16 1 0 0.073360 1.067801 1.410263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.317755 0.000000 3 H 1.073135 2.094655 0.000000 4 H 1.070181 2.090751 1.817396 0.000000 5 H 2.090751 1.070181 3.051974 2.448065 0.000000 6 H 2.094656 1.073135 2.455662 3.051974 1.817395 7 C 2.590191 3.255196 2.668992 2.660292 3.781351 8 H 3.022371 3.978740 2.912542 2.852927 4.536301 9 H 2.520325 3.027637 2.333645 2.989832 3.764015 10 C 3.020616 3.323297 3.504561 2.914715 3.473149 11 H 3.673668 4.082449 4.223702 3.261298 4.065236 12 C 3.323288 3.020571 3.982474 3.473182 2.914678 13 C 3.255139 2.590151 3.790330 3.781342 2.660330 14 H 4.082441 3.673584 4.873185 4.065294 3.261206 15 H 3.978662 3.022292 4.578105 4.536296 2.852958 16 H 3.027571 2.520349 3.269552 3.763970 2.989931 6 7 8 9 10 6 H 0.000000 7 C 3.790443 0.000000 8 H 4.578253 1.073138 0.000000 9 H 3.269696 1.069016 1.815018 0.000000 10 C 3.982498 1.324596 2.096615 2.101613 0.000000 11 H 4.873202 2.072143 2.409506 3.040745 1.074741 12 C 3.504491 2.460313 3.435128 2.743896 1.457242 13 C 2.668908 2.949811 4.017430 2.728115 2.460313 14 H 4.223573 3.375162 4.246399 3.792763 2.159059 15 H 2.912370 4.017430 5.081044 3.761078 3.435128 16 H 2.333672 2.728115 3.761079 2.135668 2.743894 11 12 13 14 15 11 H 0.000000 12 C 2.159059 0.000000 13 C 3.375162 1.324595 0.000000 14 H 2.406235 1.074741 2.072143 0.000000 15 H 4.246400 2.096616 1.073138 2.409507 0.000000 16 H 3.792762 2.101613 1.069016 3.040745 1.815018 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): 4.2009520 3.1348595 2.1038434 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 221.3343674187 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) = -231.629257193 A.U. after 10 cycles Convg = 0.4831D-08 -V/T = 2.0012 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 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= 2.58D+01 3.16D+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 2.29D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.92D-03 2.23D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.62D-05 1.43D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.60D-07 1.14D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.42D-10 5.68D-06. 30 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.29D-12 2.43D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.86D-15 1.21D-08. Inverted reduced A of dimension 321 with in-core refinement. Isotropic polarizability for W= 0.000000 54.44 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 -0.014979362 0.000279184 -0.004546226 2 6 -0.014978924 -0.000285480 -0.004546109 3 1 -0.000946523 0.000008731 -0.000277645 4 1 -0.000759381 0.000020988 -0.000189521 5 1 -0.000759370 -0.000021323 -0.000189517 6 1 -0.000946396 -0.000009146 -0.000277599 7 6 0.012017712 -0.004689317 0.004244445 8 1 0.001727899 -0.000418275 0.000557493 9 1 0.000423901 -0.000489920 0.000035823 10 6 0.002193853 -0.000965349 0.000167877 11 1 0.000322035 0.000077894 0.000007144 12 6 0.002194237 0.000966242 0.000168438 13 6 0.012016544 0.004694405 0.004244803 14 1 0.000322238 -0.000077762 0.000007253 15 1 0.001727856 0.000418993 0.000557527 16 1 0.000423681 0.000490134 0.000035813 ------------------------------------------------------------------- Cartesian Forces: Max 0.014979362 RMS 0.004286253 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: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26464 NET REACTION COORDINATE UP TO THIS POINT = 2.64585 # 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 -1.762837 -0.658781 -0.293156 2 6 0 -1.763068 0.658134 -0.293208 3 1 0 -2.105905 -1.228169 0.549387 4 1 0 -1.472524 -1.224268 -1.154254 5 1 0 -1.472950 1.223655 -1.154349 6 1 0 -2.106343 1.227467 0.549287 7 6 0 0.581847 -1.480642 0.558559 8 1 0 0.533020 -2.547159 0.449776 9 1 0 0.080249 -1.075088 1.411292 10 6 0 1.279114 -0.729530 -0.279444 11 1 0 1.805042 -1.201541 -1.089263 12 6 0 1.278810 0.730035 -0.279416 13 6 0 0.581240 1.480823 0.558624 14 1 0 1.804532 1.202295 -1.089223 15 1 0 0.531966 2.547324 0.449883 16 1 0 0.079820 1.075026 1.411346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316915 0.000000 3 H 1.073208 2.094192 0.000000 4 H 1.070302 2.090276 1.817575 0.000000 5 H 2.090276 1.070302 3.052013 2.447924 0.000000 6 H 2.094192 1.073208 2.455636 3.052013 1.817574 7 C 2.626484 3.286106 2.699599 2.686986 3.803875 8 H 3.064127 4.012224 2.951877 2.888798 4.562474 9 H 2.544685 3.050770 2.354906 3.002563 3.778778 10 C 3.042804 3.343751 3.520504 2.929431 3.486294 11 H 3.695691 4.101646 4.240446 3.278289 4.078118 12 C 3.343743 3.042759 3.997220 3.486328 2.929395 13 C 3.286051 2.626445 3.815687 3.803868 2.687025 14 H 4.101640 3.695609 4.887097 4.078178 3.278199 15 H 4.012149 3.064050 4.606800 4.562471 2.888831 16 H 3.050705 2.544708 3.290148 3.778734 3.002661 6 7 8 9 10 6 H 0.000000 7 C 3.815797 0.000000 8 H 4.606945 1.073162 0.000000 9 H 3.290289 1.069218 1.815628 0.000000 10 C 3.997243 1.323858 2.095756 2.101255 0.000000 11 H 4.887111 2.071092 2.407773 3.040341 1.074803 12 C 3.520433 2.464762 3.439174 2.748365 1.459565 13 C 2.699515 2.961465 4.029741 2.740569 2.464761 14 H 4.240318 3.377617 4.247784 3.796341 2.159573 15 H 2.951708 4.029740 5.094483 3.774947 3.439174 16 H 2.354930 2.740569 3.774948 2.150115 2.748363 11 12 13 14 15 11 H 0.000000 12 C 2.159573 0.000000 13 C 3.377617 1.323857 0.000000 14 H 2.403836 1.074803 2.071092 0.000000 15 H 4.247785 2.095756 1.073162 2.407774 0.000000 16 H 3.796339 2.101255 1.069218 3.040341 1.815628 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): 4.1772343 3.0822787 2.0767294 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 220.5572788197 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) = -231.631583977 A.U. after 10 cycles Convg = 0.4228D-08 -V/T = 2.0012 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 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= 2.58D+01 3.16D+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= 7.56D-01 2.32D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.97D-03 2.20D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.62D-05 1.41D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.56D-07 1.12D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.23D-10 5.60D-06. 30 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.22D-12 2.41D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.75D-15 1.17D-08. Inverted reduced A of dimension 321 with in-core refinement. Isotropic polarizability for W= 0.000000 54.25 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 -0.013889238 0.000188167 -0.004122935 2 6 -0.013888895 -0.000193967 -0.004122854 3 1 -0.000947871 0.000008327 -0.000271510 4 1 -0.000762884 0.000016026 -0.000189926 5 1 -0.000762873 -0.000016358 -0.000189924 6 1 -0.000947767 -0.000008734 -0.000271474 7 6 0.010963871 -0.004119421 0.003767344 8 1 0.001602409 -0.000355287 0.000501407 9 1 0.000439950 -0.000463350 0.000067871 10 6 0.002269870 -0.000773172 0.000227690 11 1 0.000324022 0.000078885 0.000019548 12 6 0.002270194 0.000774091 0.000228128 13 6 0.010962882 0.004124037 0.003767688 14 1 0.000324194 -0.000078755 0.000019633 15 1 0.001602385 0.000355950 0.000501446 16 1 0.000439750 0.000463562 0.000067868 ------------------------------------------------------------------- Cartesian Forces: Max 0.013889238 RMS 0.003937974 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: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26465 NET REACTION COORDINATE UP TO THIS POINT = 2.91050 # 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 -1.782124 -0.658463 -0.298801 2 6 0 -1.782355 0.657807 -0.298853 3 1 0 -2.121934 -1.228130 0.544965 4 1 0 -1.485296 -1.224219 -1.157653 5 1 0 -1.485722 1.223601 -1.157748 6 1 0 -2.122371 1.227422 0.544866 7 6 0 0.596958 -1.486163 0.563660 8 1 0 0.559272 -2.553441 0.457753 9 1 0 0.087500 -1.082443 1.412863 10 6 0 1.282434 -0.730536 -0.279075 11 1 0 1.810534 -1.200244 -1.088900 12 6 0 1.282131 0.731042 -0.279047 13 6 0 0.596349 1.486351 0.563724 14 1 0 1.810027 1.201001 -1.088860 15 1 0 0.558218 2.553618 0.457860 16 1 0 0.087068 1.082384 1.412916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316270 0.000000 3 H 1.073282 2.093825 0.000000 4 H 1.070427 2.089929 1.817754 0.000000 5 H 2.089930 1.070427 3.052045 2.447820 0.000000 6 H 2.093825 1.073282 2.455553 3.052045 1.817754 7 C 2.662510 3.316876 2.731173 2.714280 3.826699 8 H 3.105713 4.045712 2.992144 2.925171 4.588888 9 H 2.570028 3.074865 2.378250 3.016843 3.794852 10 C 3.065469 3.364642 3.537847 2.945497 3.500487 11 H 3.718195 4.121332 4.258474 3.296634 4.092074 12 C 3.364636 3.065425 4.013105 3.500522 2.945461 13 C 3.316823 2.662472 3.841592 3.826693 2.714319 14 H 4.121328 3.718115 4.902079 4.092136 3.296547 15 H 4.045639 3.105639 4.635992 4.588887 2.925205 16 H 3.074801 2.570051 3.312327 3.794809 3.016940 6 7 8 9 10 6 H 0.000000 7 C 3.841699 0.000000 8 H 4.636133 1.073182 0.000000 9 H 3.312465 1.069431 1.816216 0.000000 10 C 4.013126 1.323273 2.094961 2.101038 0.000000 11 H 4.902091 2.070138 2.406021 3.039990 1.074863 12 C 3.537776 2.468931 3.442852 2.752895 1.461579 13 C 2.731088 2.972515 4.041352 2.752938 2.468930 14 H 4.258346 3.379823 4.248792 3.799977 2.159847 15 H 2.991976 4.041352 5.107059 3.788738 3.442852 16 H 2.378270 2.752937 3.788739 2.164827 2.752893 11 12 13 14 15 11 H 0.000000 12 C 2.159847 0.000000 13 C 3.379823 1.323273 0.000000 14 H 2.401245 1.074863 2.070138 0.000000 15 H 4.248793 2.094961 1.073182 2.406022 0.000000 16 H 3.799975 2.101037 1.069432 3.039990 1.816216 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): 4.1549592 3.0300527 2.0498231 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 219.7858314451 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) = -231.633726241 A.U. after 10 cycles Convg = 0.3793D-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= 2.57D+01 3.16D+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= 7.53D-01 2.35D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.01D-03 2.17D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.61D-05 1.37D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.52D-07 1.11D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.05D-10 5.49D-06. 30 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.17D-12 2.39D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.67D-15 1.14D-08. Inverted reduced A of dimension 321 with in-core refinement. Isotropic polarizability for W= 0.000000 54.09 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 -0.012841892 0.000124561 -0.003722793 2 6 -0.012841616 -0.000129895 -0.003722735 3 1 -0.000930664 0.000007733 -0.000260898 4 1 -0.000748694 0.000012504 -0.000184188 5 1 -0.000748682 -0.000012827 -0.000184188 6 1 -0.000930579 -0.000008125 -0.000260870 7 6 0.009961719 -0.003578486 0.003325633 8 1 0.001460793 -0.000296772 0.000441956 9 1 0.000445591 -0.000427977 0.000089392 10 6 0.002336312 -0.000621758 0.000284653 11 1 0.000316943 0.000077049 0.000025814 12 6 0.002336590 0.000622700 0.000284999 13 6 0.009960893 0.003582661 0.003325953 14 1 0.000317089 -0.000076924 0.000025882 15 1 0.001460785 0.000297373 0.000441997 16 1 0.000445412 0.000428185 0.000089393 ------------------------------------------------------------------- Cartesian Forces: Max 0.012841892 RMS 0.003607084 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: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26465 NET REACTION COORDINATE UP TO THIS POINT = 3.17514 # 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 -1.801548 -0.658219 -0.304349 2 6 0 -1.801779 0.657555 -0.304401 3 1 0 -2.138973 -1.228074 0.540337 4 1 0 -1.498864 -1.224184 -1.161174 5 1 0 -1.499290 1.223560 -1.161269 6 1 0 -2.139409 1.227359 0.540239 7 6 0 0.611898 -1.491361 0.568565 8 1 0 0.585187 -2.559250 0.465350 9 1 0 0.095484 -1.089788 1.414853 10 6 0 1.286155 -0.731416 -0.278593 11 1 0 1.816335 -1.198884 -1.088433 12 6 0 1.285853 0.731923 -0.278565 13 6 0 0.611288 1.491555 0.568630 14 1 0 1.815830 1.199643 -1.088391 15 1 0 0.584132 2.559437 0.465458 16 1 0 0.095048 1.089733 1.414907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315773 0.000000 3 H 1.073353 2.093532 0.000000 4 H 1.070553 2.089679 1.817937 0.000000 5 H 2.089680 1.070553 3.052076 2.447744 0.000000 6 H 2.093533 1.073353 2.455433 3.052076 1.817937 7 C 2.698301 3.347498 2.763586 2.742024 3.849706 8 H 3.146881 4.078964 3.032936 2.961629 4.615255 9 H 2.596274 3.099781 2.403476 3.032478 3.811992 10 C 3.088678 3.386036 3.556518 2.962786 3.515643 11 H 3.741147 4.141475 4.277640 3.316093 4.106934 12 C 3.386030 3.088635 4.030089 3.515680 2.962751 13 C 3.347446 2.698264 3.867961 3.849702 2.742063 14 H 4.141473 3.741068 4.918031 4.106998 3.316007 15 H 4.078894 3.146809 4.665420 4.615257 2.961664 16 H 3.099719 2.596296 3.335859 3.811951 3.032574 6 7 8 9 10 6 H 0.000000 7 C 3.868065 0.000000 8 H 4.665558 1.073197 0.000000 9 H 3.335995 1.069649 1.816778 0.000000 10 C 4.030108 1.322807 2.094227 2.100926 0.000000 11 H 4.918041 2.069264 2.404280 3.039683 1.074922 12 C 3.556446 2.472820 3.446180 2.757403 1.463339 13 C 2.763501 2.982917 4.052205 2.765046 2.472819 14 H 4.277513 3.381784 4.249455 3.803593 2.159934 15 H 3.032771 4.052205 5.118686 3.802232 3.446180 16 H 2.403494 2.765046 3.802232 2.179521 2.757401 11 12 13 14 15 11 H 0.000000 12 C 2.159934 0.000000 13 C 3.381783 1.322807 0.000000 14 H 2.398527 1.074922 2.069264 0.000000 15 H 4.249456 2.094227 1.073197 2.404281 0.000000 16 H 3.803591 2.100926 1.069649 3.039683 1.816778 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): 4.1341778 2.9782111 2.0231426 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 219.0217230561 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) = -231.635690846 A.U. after 10 cycles Convg = 0.3429D-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= 2.57D+01 3.17D+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= 7.51D-01 2.37D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.05D-03 2.15D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.59D-05 1.32D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.48D-07 1.08D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.90D-10 5.32D-06. 30 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.12D-12 2.48D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.60D-15 1.13D-08. Inverted reduced A of dimension 321 with in-core refinement. Isotropic polarizability for W= 0.000000 53.97 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 -0.011847050 0.000079963 -0.003349023 2 6 -0.011846823 -0.000084862 -0.003348979 3 1 -0.000901372 0.000007010 -0.000247639 4 1 -0.000722376 0.000010006 -0.000174376 5 1 -0.000722364 -0.000010315 -0.000174376 6 1 -0.000901301 -0.000007386 -0.000247616 7 6 0.009018219 -0.003073321 0.002922663 8 1 0.001312279 -0.000244494 0.000382926 9 1 0.000443770 -0.000386936 0.000103338 10 6 0.002392597 -0.000501781 0.000334051 11 1 0.000304007 0.000072861 0.000027694 12 6 0.002392839 0.000502742 0.000334328 13 6 0.009017544 0.003077087 0.002922953 14 1 0.000304132 -0.000072743 0.000027748 15 1 0.001312285 0.000245031 0.000382966 16 1 0.000443612 0.000387139 0.000103341 ------------------------------------------------------------------- Cartesian Forces: Max 0.011847050 RMS 0.003296425 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: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26465 NET REACTION COORDINATE UP TO THIS POINT = 3.43979 # 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 -1.821131 -0.658032 -0.309800 2 6 0 -1.821361 0.657360 -0.309851 3 1 0 -2.156934 -1.228006 0.535539 4 1 0 -1.513100 -1.224159 -1.164768 5 1 0 -1.513526 1.223528 -1.164863 6 1 0 -2.157368 1.227283 0.535441 7 6 0 0.626663 -1.496213 0.573277 8 1 0 0.610500 -2.564557 0.472497 9 1 0 0.104160 -1.096990 1.417211 10 6 0 1.290314 -0.732189 -0.277993 11 1 0 1.822380 -1.197496 -1.087913 12 6 0 1.290012 0.732698 -0.277964 13 6 0 0.626052 1.496414 0.573343 14 1 0 1.821878 1.198258 -1.087870 15 1 0 0.609445 2.564754 0.472606 16 1 0 0.103722 1.096940 1.417265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315393 0.000000 3 H 1.073421 2.093299 0.000000 4 H 1.070679 2.089503 1.818126 0.000000 5 H 2.089503 1.070679 3.052108 2.447687 0.000000 6 H 2.093300 1.073420 2.455290 3.052108 1.818125 7 C 2.733873 3.377960 2.796742 2.770090 3.872794 8 H 3.187421 4.111784 3.073927 2.997829 4.641338 9 H 2.623355 3.125399 2.430443 3.049314 3.829989 10 C 3.112491 3.407988 3.576477 2.981197 3.531697 11 H 3.764525 4.162057 4.297844 3.336472 4.122566 12 C 3.407984 3.112449 4.048158 3.531735 2.981163 13 C 3.377911 2.733838 3.894727 3.872792 2.770129 14 H 4.162057 3.764448 4.934892 4.122632 3.336388 15 H 4.111716 3.187351 4.694874 4.641342 2.997865 16 H 3.125338 2.623376 3.360562 3.829948 3.049409 6 7 8 9 10 6 H 0.000000 7 C 3.894829 0.000000 8 H 4.695008 1.073208 0.000000 9 H 3.360695 1.069865 1.817310 0.000000 10 C 4.048175 1.322433 2.093551 2.100895 0.000000 11 H 4.934899 2.068460 2.402580 3.039413 1.074977 12 C 3.576405 2.476427 3.449176 2.761815 1.464887 13 C 2.796657 2.992627 4.062252 2.776730 2.476426 14 H 4.297718 3.383508 4.249819 3.807119 2.159881 15 H 3.073765 4.062252 5.129311 3.815228 3.449176 16 H 2.430458 2.776729 3.815228 2.193930 2.761813 11 12 13 14 15 11 H 0.000000 12 C 2.159881 0.000000 13 C 3.383508 1.322433 0.000000 14 H 2.395754 1.074977 2.068460 0.000000 15 H 4.249819 2.093551 1.073208 2.402581 0.000000 16 H 3.807117 2.100894 1.069865 3.039412 1.817310 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): 4.1149284 2.9267809 1.9967043 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 218.2662249944 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) = -231.637487029 A.U. after 9 cycles Convg = 0.9367D-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= 2.57D+01 3.17D+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= 7.48D-01 2.40D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.07D-03 2.13D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.57D-05 1.35D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.44D-07 1.06D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.77D-10 5.11D-06. 29 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.08D-12 2.56D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.54D-15 1.18D-08. Inverted reduced A of dimension 320 with in-core refinement. Isotropic polarizability for W= 0.000000 53.86 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 -0.010909751 0.000048785 -0.003003064 2 6 -0.010909561 -0.000053281 -0.003003028 3 1 -0.000864572 0.000006247 -0.000233020 4 1 -0.000687971 0.000008225 -0.000161938 5 1 -0.000687958 -0.000008518 -0.000161938 6 1 -0.000864513 -0.000006604 -0.000233002 7 6 0.008137572 -0.002607851 0.002559207 8 1 0.001164124 -0.000199137 0.000327086 9 1 0.000436225 -0.000342765 0.000111562 10 6 0.002436605 -0.000405962 0.000373078 11 1 0.000287805 0.000066856 0.000026779 12 6 0.002436821 0.000406938 0.000373303 13 6 0.008137034 0.002611240 0.002559465 14 1 0.000287913 -0.000066746 0.000026823 15 1 0.001164140 0.000199611 0.000327123 16 1 0.000436087 0.000342961 0.000111566 ------------------------------------------------------------------- Cartesian Forces: Max 0.010909751 RMS 0.003007427 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: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26465 NET REACTION COORDINATE UP TO THIS POINT = 3.70444 # 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 -1.840885 -0.657892 -0.315150 2 6 0 -1.841115 0.657212 -0.315201 3 1 0 -2.175752 -1.227932 0.530596 4 1 0 -1.527892 -1.224140 -1.168389 5 1 0 -1.528318 1.223503 -1.168483 6 1 0 -2.176185 1.227202 0.530498 7 6 0 0.641244 -1.500698 0.577799 8 1 0 0.634996 -2.569351 0.479153 9 1 0 0.113489 -1.103925 1.419886 10 6 0 1.294945 -0.732872 -0.277274 11 1 0 1.828628 -1.196117 -1.087382 12 6 0 1.294643 0.733383 -0.277244 13 6 0 0.640632 1.500904 0.577865 14 1 0 1.828128 1.196881 -1.087338 15 1 0 0.633941 2.569559 0.479263 16 1 0 0.113048 1.103879 1.419940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315104 0.000000 3 H 1.073484 2.093113 0.000000 4 H 1.070802 2.089384 1.818320 0.000000 5 H 2.089384 1.070803 3.052143 2.447643 0.000000 6 H 2.093114 1.073484 2.455134 3.052143 1.818319 7 C 2.769232 3.408245 2.830565 2.798358 3.895866 8 H 3.227162 4.144012 3.114860 3.033491 4.666945 9 H 2.651202 3.151604 2.459032 3.067206 3.848650 10 C 3.136955 3.430546 3.597705 3.000640 3.548587 11 H 3.788318 4.183074 4.319019 3.357615 4.138868 12 C 3.430543 3.136913 4.067310 3.548626 3.000606 13 C 3.408197 2.769197 3.921837 3.895865 2.798398 14 H 4.183075 3.788243 4.952624 4.138935 3.357532 15 H 4.143947 3.227095 4.724187 4.666951 3.033529 16 H 3.151544 2.651222 3.386278 3.848611 3.067300 6 7 8 9 10 6 H 0.000000 7 C 3.921936 0.000000 8 H 4.724319 1.073214 0.000000 9 H 3.386410 1.070077 1.817807 0.000000 10 C 4.067325 1.322132 2.092933 2.100922 0.000000 11 H 4.952630 2.067723 2.400950 3.039177 1.075029 12 C 3.597632 2.479748 3.451858 2.766059 1.466256 13 C 2.830480 3.001602 4.071456 2.787834 2.479747 14 H 4.318893 3.385012 4.249937 3.810495 2.159730 15 H 3.114700 4.071456 5.138910 3.827548 3.451858 16 H 2.459045 2.787833 3.827548 2.207804 2.766057 11 12 13 14 15 11 H 0.000000 12 C 2.159730 0.000000 13 C 3.385012 1.322131 0.000000 14 H 2.392999 1.075029 2.067723 0.000000 15 H 4.249938 2.092934 1.073214 2.400951 0.000000 16 H 3.810493 2.100921 1.070077 3.039176 1.817807 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): 4.0972408 2.8757955 1.9705268 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 217.5204338023 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) = -231.639125552 A.U. after 9 cycles Convg = 0.8150D-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= 2.57D+01 3.17D+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 2.42D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.09D-03 2.11D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.55D-05 1.37D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.40D-07 1.03D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.66D-10 4.86D-06. 29 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.05D-12 2.60D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.47D-15 1.20D-08. Inverted reduced A of dimension 320 with in-core refinement. Isotropic polarizability for W= 0.000000 53.78 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 -0.010032283 0.000027125 -0.002685276 2 6 -0.010032121 -0.000031247 -0.002685244 3 1 -0.000823483 0.000005524 -0.000217954 4 1 -0.000648427 0.000006951 -0.000147909 5 1 -0.000648414 -0.000007226 -0.000147908 6 1 -0.000823434 -0.000005862 -0.000217938 7 6 0.007322202 -0.002184408 0.002234604 8 1 0.001021823 -0.000160642 0.000276329 9 1 0.000424051 -0.000297594 0.000115219 10 6 0.002465789 -0.000328755 0.000400340 11 1 0.000270327 0.000059596 0.000024379 12 6 0.002465984 0.000329740 0.000400526 13 6 0.007321785 0.002187451 0.002234830 14 1 0.000270420 -0.000059492 0.000024416 15 1 0.001021847 0.000161056 0.000276363 16 1 0.000423933 0.000297784 0.000115223 ------------------------------------------------------------------- Cartesian Forces: Max 0.010032283 RMS 0.002740613 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: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26465 NET REACTION COORDINATE UP TO THIS POINT = 3.96908 # 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 -1.860818 -0.657789 -0.320395 2 6 0 -1.861047 0.657100 -0.320446 3 1 0 -2.195383 -1.227855 0.525527 4 1 0 -1.543136 -1.224126 -1.171992 5 1 0 -1.543561 1.223482 -1.172087 6 1 0 -2.195815 1.227116 0.525429 7 6 0 0.655629 -1.504795 0.582133 8 1 0 0.658508 -2.573631 0.485305 9 1 0 0.123421 -1.110476 1.422829 10 6 0 1.300073 -0.733479 -0.276442 11 1 0 1.835058 -1.194782 -1.086862 12 6 0 1.299772 0.733992 -0.276412 13 6 0 0.655016 1.505007 0.582199 14 1 0 1.834560 1.195549 -1.086817 15 1 0 0.657454 2.573848 0.485416 16 1 0 0.122978 1.110434 1.422884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314889 0.000000 3 H 1.073543 2.092966 0.000000 4 H 1.070923 2.089308 1.818519 0.000000 5 H 2.089308 1.070924 3.052182 2.447608 0.000000 6 H 2.092967 1.073543 2.454972 3.052182 1.818518 7 C 2.804368 3.438327 2.864990 2.826711 3.918829 8 H 3.265978 4.175526 3.155540 3.068394 4.691922 9 H 2.679732 3.178278 2.489134 3.086006 3.867788 10 C 3.162102 3.453741 3.620190 3.021023 3.566249 11 H 3.812522 4.204528 4.341123 3.379394 4.155759 12 C 3.453739 3.162060 4.087549 3.566288 3.020989 13 C 3.438282 2.804334 3.949243 3.918830 2.826751 14 H 4.204530 3.812448 4.971215 4.155828 3.379313 15 H 4.175464 3.265913 4.753235 4.691930 3.068432 16 H 3.178219 2.679751 3.412865 3.867750 3.086099 6 7 8 9 10 6 H 0.000000 7 C 3.949340 0.000000 8 H 4.753363 1.073217 0.000000 9 H 3.412994 1.070281 1.818266 0.000000 10 C 4.087562 1.321888 2.092373 2.100990 0.000000 11 H 4.971218 2.067052 2.399417 3.038973 1.075077 12 C 3.620117 2.482778 3.454244 2.770069 1.467470 13 C 2.864906 3.009802 4.079791 2.798215 2.482777 14 H 4.340997 3.386315 4.249869 3.813669 2.159521 15 H 3.155381 4.079790 5.147480 3.839034 3.454244 16 H 2.489144 2.798214 3.839034 2.220911 2.770068 11 12 13 14 15 11 H 0.000000 12 C 2.159521 0.000000 13 C 3.386315 1.321888 0.000000 14 H 2.390331 1.075077 2.067052 0.000000 15 H 4.249869 2.092373 1.073217 2.399418 0.000000 16 H 3.813668 2.100990 1.070281 3.038973 1.818266 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): 4.0811360 2.8252990 1.9446322 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 216.7853868574 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) = -231.640618044 A.U. after 9 cycles Convg = 0.7128D-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= 2.57D+01 3.18D+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= 7.43D-01 2.44D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.11D-03 2.09D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.53D-05 1.39D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.37D-07 1.00D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.57D-10 4.55D-06. 29 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.02D-12 2.59D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.40D-15 1.20D-08. Inverted reduced A of dimension 320 with in-core refinement. Isotropic polarizability for W= 0.000000 53.71 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 -0.009215188 0.000012321 -0.002395340 2 6 -0.009215048 -0.000016098 -0.002395311 3 1 -0.000780405 0.000004888 -0.000203083 4 1 -0.000605891 0.000006039 -0.000133020 5 1 -0.000605877 -0.000006294 -0.000133019 6 1 -0.000780364 -0.000005207 -0.000203069 7 6 0.006573213 -0.001804337 0.001947128 8 1 0.000889301 -0.000128486 0.000231770 9 1 0.000407959 -0.000253180 0.000115133 10 6 0.002477944 -0.000266154 0.000415651 11 1 0.000253030 0.000051642 0.000021532 12 6 0.002478124 0.000267142 0.000415807 13 6 0.006572904 0.001807064 0.001947323 14 1 0.000253111 -0.000051546 0.000021563 15 1 0.000889329 0.000128846 0.000231800 16 1 0.000407860 0.000253361 0.000115136 ------------------------------------------------------------------- Cartesian Forces: Max 0.009215188 RMS 0.002495874 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: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26464 NET REACTION COORDINATE UP TO THIS POINT = 4.23373 # 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 -1.880925 -0.657714 -0.325531 2 6 0 -1.881155 0.657017 -0.325582 3 1 0 -2.215792 -1.227777 0.520343 4 1 0 -1.558728 -1.224114 -1.175535 5 1 0 -1.559153 1.223464 -1.175630 6 1 0 -2.216223 1.227030 0.520246 7 6 0 0.669802 -1.508488 0.586282 8 1 0 0.680927 -2.577405 0.490969 9 1 0 0.133893 -1.116543 1.425984 10 6 0 1.305713 -0.734018 -0.275506 11 1 0 1.841669 -1.193524 -1.086362 12 6 0 1.305412 0.734533 -0.275476 13 6 0 0.669189 1.508706 0.586349 14 1 0 1.841173 1.194293 -1.086316 15 1 0 0.679873 2.577632 0.491081 16 1 0 0.133447 1.116506 1.426039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314731 0.000000 3 H 1.073597 2.092850 0.000000 4 H 1.071041 2.089267 1.818722 0.000000 5 H 2.089267 1.071041 3.052225 2.447578 0.000000 6 H 2.092850 1.073596 2.454807 3.052225 1.818722 7 C 2.839265 3.468182 2.899965 2.855033 3.941590 8 H 3.303782 4.206246 3.195832 3.102368 4.716155 9 H 2.708842 3.205296 2.520631 3.105550 3.887215 10 C 3.187945 3.477587 3.643923 3.042248 3.584608 11 H 3.837143 4.226429 4.364134 3.401703 4.173175 12 C 3.477586 3.187904 4.108877 3.584649 3.042214 13 C 3.468138 2.839233 3.976909 3.941593 2.855073 14 H 4.226434 3.837070 4.990666 4.173246 3.401624 15 H 4.206187 3.303719 4.781931 4.716165 3.102408 16 H 3.205238 2.708861 3.440185 3.887177 3.105643 6 7 8 9 10 6 H 0.000000 7 C 3.977003 0.000000 8 H 4.782056 1.073216 0.000000 9 H 3.440312 1.070476 1.818685 0.000000 10 C 4.108888 1.321690 2.091870 2.101085 0.000000 11 H 4.990667 2.066449 2.398004 3.038800 1.075119 12 C 3.643850 2.485512 3.456350 2.773789 1.468551 13 C 2.899881 3.017193 4.087241 2.807750 2.485511 14 H 4.364009 3.387436 4.249672 3.816599 2.159285 15 H 3.195676 4.087241 5.155037 3.849554 3.456350 16 H 2.520640 2.807750 3.849554 2.233049 2.773788 11 12 13 14 15 11 H 0.000000 12 C 2.159285 0.000000 13 C 3.387435 1.321690 0.000000 14 H 2.387818 1.075119 2.066449 0.000000 15 H 4.249672 2.091870 1.073216 2.398004 0.000000 16 H 3.816598 2.101085 1.070476 3.038800 1.818685 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): 4.0666225 2.7753463 1.9190447 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 216.0620866868 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) = -231.641976460 A.U. after 9 cycles Convg = 0.6274D-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= 2.57D+01 3.18D+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= 7.40D-01 2.46D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.11D-03 2.12D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.51D-05 1.41D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.34D-07 9.75D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.48D-10 4.21D-06. 29 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.99D-12 2.54D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.31D-15 1.16D-08. Inverted reduced A of dimension 320 with in-core refinement. Isotropic polarizability for W= 0.000000 53.66 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008457790 0.000002377 -0.002132437 2 6 -0.008457667 -0.000005837 -0.002132407 3 1 -0.000736967 0.000004375 -0.000188872 4 1 -0.000561956 0.000005399 -0.000117800 5 1 -0.000561942 -0.000005635 -0.000117798 6 1 -0.000736932 -0.000004674 -0.000188859 7 6 0.005890418 -0.001468160 0.001694370 8 1 0.000769058 -0.000101911 0.000193826 9 1 0.000388605 -0.000210989 0.000111951 10 6 0.002471701 -0.000215158 0.000419830 11 1 0.000236858 0.000043512 0.000018932 12 6 0.002471869 0.000216143 0.000419963 13 6 0.005890204 0.001470600 0.001694536 14 1 0.000236929 -0.000043422 0.000018959 15 1 0.000769089 0.000102221 0.000193852 16 1 0.000388523 0.000211160 0.000111954 ------------------------------------------------------------------- Cartesian Forces: Max 0.008457790 RMS 0.002272603 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= -0.0000008831 Current lowest Hessian eigenvalue = 0.0000000063 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: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26464 NET REACTION COORDINATE UP TO THIS POINT = 4.49837 # 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 -1.901200 -0.657663 -0.330550 2 6 0 -1.901429 0.656958 -0.330601 3 1 0 -2.236953 -1.227698 0.515053 4 1 0 -1.574564 -1.224104 -1.178974 5 1 0 -1.574989 1.223447 -1.179069 6 1 0 -2.237383 1.226943 0.514956 7 6 0 0.683749 -1.511766 0.590250 8 1 0 0.702192 -2.580689 0.496182 9 1 0 0.144824 -1.122045 1.429290 10 6 0 1.311872 -0.734497 -0.274478 11 1 0 1.848478 -1.192371 -1.085877 12 6 0 1.311571 0.735015 -0.274448 13 6 0 0.683136 1.511990 0.590317 14 1 0 1.847984 1.193143 -1.085831 15 1 0 0.701139 2.580925 0.496294 16 1 0 0.144376 1.122012 1.429344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314620 0.000000 3 H 1.073646 2.092758 0.000000 4 H 1.071154 2.089251 1.818928 0.000000 5 H 2.089252 1.071154 3.052271 2.447551 0.000000 6 H 2.092758 1.073646 2.454641 3.052271 1.818928 7 C 2.873905 3.497781 2.935447 2.883207 3.964061 8 H 3.340534 4.236127 3.235663 3.135298 4.739565 9 H 2.738412 3.232525 2.553400 3.125660 3.906741 10 C 3.214479 3.502085 3.668891 3.064203 3.603581 11 H 3.862190 4.248795 4.388048 3.424455 4.191060 12 C 3.502085 3.214439 4.131293 3.603622 3.064169 13 C 3.497739 2.873873 4.004806 3.964065 2.883247 14 H 4.248801 3.862119 5.010989 4.191133 3.424377 15 H 4.236070 3.340473 4.810233 4.739577 3.135338 16 H 3.232468 2.738430 3.468111 3.906705 3.125751 6 7 8 9 10 6 H 0.000000 7 C 4.004898 0.000000 8 H 4.810355 1.073213 0.000000 9 H 3.468236 1.070659 1.819063 0.000000 10 C 4.131303 1.321529 2.091423 2.101195 0.000000 11 H 5.010988 2.065916 2.396729 3.038658 1.075157 12 C 3.668818 2.487949 3.458194 2.777173 1.469512 13 C 2.935363 3.023756 4.093806 2.816344 2.487948 14 H 4.387924 3.388395 4.249401 3.819251 2.159052 15 H 3.235510 4.093806 5.161614 3.859009 3.458194 16 H 2.553408 2.816343 3.859009 2.244057 2.777172 11 12 13 14 15 11 H 0.000000 12 C 2.159052 0.000000 13 C 3.388395 1.321529 0.000000 14 H 2.385514 1.075157 2.065916 0.000000 15 H 4.249401 2.091424 1.073213 2.396730 0.000000 16 H 3.819250 2.101194 1.070659 3.038658 1.819063 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): 4.0536922 2.7260015 1.8937895 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 215.3514677053 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) = -231.643212646 A.U. after 9 cycles Convg = 0.5579D-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= 2.57D+01 3.18D+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= 7.37D-01 2.48D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.11D-03 2.14D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.48D-05 1.43D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.30D-07 9.45D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.40D-10 4.05D-06. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.97D-12 2.46D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.22D-15 1.12D-08. Inverted reduced A of dimension 319 with in-core refinement. Isotropic polarizability for W= 0.000000 53.61 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 -0.007758475 -0.000004164 -0.001895357 2 6 -0.007758366 0.000000995 -0.001895327 3 1 -0.000694307 0.000004000 -0.000175644 4 1 -0.000517803 0.000004975 -0.000102619 5 1 -0.000517790 -0.000005192 -0.000102616 6 1 -0.000694277 -0.000004282 -0.000175633 7 6 0.005272421 -0.001175585 0.001473355 8 1 0.000662344 -0.000080098 0.000162326 9 1 0.000366663 -0.000172159 0.000106296 10 6 0.002446745 -0.000173549 0.000414493 11 1 0.000222311 0.000035645 0.000016977 12 6 0.002446902 0.000174522 0.000414607 13 6 0.005272286 0.001177767 0.001473496 14 1 0.000222373 -0.000035561 0.000017000 15 1 0.000662376 0.000080364 0.000162349 16 1 0.000366597 0.000172319 0.000106298 ------------------------------------------------------------------- Cartesian Forces: Max 0.007758475 RMS 0.002069795 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: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26464 NET REACTION COORDINATE UP TO THIS POINT = 4.76301 # 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 -1.921627 -0.657630 -0.335448 2 6 0 -1.921855 0.656917 -0.335498 3 1 0 -2.258848 -1.227621 0.509659 4 1 0 -1.590539 -1.224095 -1.182265 5 1 0 -1.590963 1.223432 -1.182359 6 1 0 -2.259277 1.226856 0.509562 7 6 0 0.697458 -1.514629 0.594041 8 1 0 0.722294 -2.583506 0.500996 9 1 0 0.156121 -1.126924 1.432680 10 6 0 1.318541 -0.734924 -0.273373 11 1 0 1.855513 -1.191343 -1.085391 12 6 0 1.318241 0.735445 -0.273342 13 6 0 0.696845 1.514858 0.594109 14 1 0 1.855021 1.192117 -1.085344 15 1 0 0.721242 2.583749 0.501108 16 1 0 0.155671 1.126897 1.432734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314546 0.000000 3 H 1.073691 2.092686 0.000000 4 H 1.071262 2.089256 1.819136 0.000000 5 H 2.089256 1.071262 3.052319 2.447527 0.000000 6 H 2.092686 1.073691 2.454477 3.052319 1.819135 7 C 2.908265 3.527103 2.971404 2.911118 3.986157 8 H 3.376234 4.265160 3.275013 3.167106 4.762102 9 H 2.768311 3.259836 2.587312 3.146141 3.926183 10 C 3.241684 3.527216 3.695078 3.086766 3.623070 11 H 3.887679 4.271640 4.412875 3.447569 4.209363 12 C 3.527217 3.241644 4.154790 3.623112 3.086732 13 C 3.527063 2.908234 4.032920 3.986163 2.911157 14 H 4.271648 3.887609 5.032205 4.209437 3.447492 15 H 4.265105 3.376175 4.838135 4.762117 3.167147 16 H 3.259780 2.768329 3.496530 3.926148 3.146231 6 7 8 9 10 6 H 0.000000 7 C 4.033009 0.000000 8 H 4.838254 1.073207 0.000000 9 H 3.496652 1.070829 1.819400 0.000000 10 C 4.154799 1.321397 2.091031 2.101309 0.000000 11 H 5.032202 2.065453 2.395605 3.038546 1.075188 12 C 3.695005 2.490091 3.459795 2.780189 1.470369 13 C 2.971321 3.029487 4.099501 2.823933 2.490091 14 H 4.412752 3.389212 4.249103 3.821604 2.158842 15 H 3.274862 4.099501 5.167255 3.867336 3.459795 16 H 2.587318 2.823933 3.867336 2.253821 2.780188 11 12 13 14 15 11 H 0.000000 12 C 2.158842 0.000000 13 C 3.389212 1.321397 0.000000 14 H 2.383461 1.075188 2.065453 0.000000 15 H 4.249103 2.091031 1.073207 2.395606 0.000000 16 H 3.821604 2.101309 1.070829 3.038546 1.819400 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): 4.0423161 2.6773336 1.8688894 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 214.6543358554 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) = -231.644337993 A.U. after 9 cycles Convg = 0.5038D-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= 2.57D+01 3.18D+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= 7.33D-01 2.50D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.11D-03 2.16D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.45D-05 1.45D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.27D-07 9.13D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.32D-10 4.08D-06. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.95D-12 2.41D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.11D-15 1.06D-08. Inverted reduced A of dimension 319 with in-core refinement. Isotropic polarizability for W= 0.000000 53.57 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007114871 -0.000008389 -0.001682579 2 6 -0.007114773 0.000005488 -0.001682549 3 1 -0.000653190 0.000003775 -0.000163622 4 1 -0.000474302 0.000004735 -0.000087723 5 1 -0.000474289 -0.000004932 -0.000087719 6 1 -0.000653164 -0.000004039 -0.000163612 7 6 0.004716644 -0.000925454 0.001280745 8 1 0.000569364 -0.000062285 0.000136659 9 1 0.000342858 -0.000137489 0.000098790 10 6 0.002403841 -0.000139629 0.000401769 11 1 0.000209531 0.000028380 0.000015810 12 6 0.002403990 0.000140585 0.000401868 13 6 0.004716575 0.000927404 0.001280862 14 1 0.000209585 -0.000028301 0.000015830 15 1 0.000569397 0.000062514 0.000136679 16 1 0.000342805 0.000137639 0.000098790 ------------------------------------------------------------------- Cartesian Forces: Max 0.007114871 RMS 0.001886143 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: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26464 NET REACTION COORDINATE UP TO THIS POINT = 5.02766 # 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 -1.942188 -0.657612 -0.340217 2 6 0 -1.942416 0.656890 -0.340268 3 1 0 -2.281467 -1.227543 0.504157 4 1 0 -1.606546 -1.224086 -1.185364 5 1 0 -1.606970 1.223416 -1.185458 6 1 0 -2.281895 1.226770 0.504061 7 6 0 0.710921 -1.517084 0.597659 8 1 0 0.741266 -2.585884 0.505466 9 1 0 0.167684 -1.131154 1.436089 10 6 0 1.325706 -0.735305 -0.272204 11 1 0 1.862809 -1.190454 -1.084882 12 6 0 1.325407 0.735828 -0.272172 13 6 0 0.710307 1.517319 0.597727 14 1 0 1.862319 1.191231 -1.084834 15 1 0 0.740215 2.586136 0.505580 16 1 0 0.167232 1.131131 1.436143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314502 0.000000 3 H 1.073732 2.092630 0.000000 4 H 1.071365 2.089275 1.819344 0.000000 5 H 2.089275 1.071365 3.052368 2.447503 0.000000 6 H 2.092630 1.073732 2.454313 3.052368 1.819343 7 C 2.942327 3.556130 3.007816 2.938651 4.007800 8 H 3.410915 4.293367 3.313911 3.197753 4.783745 9 H 2.798404 3.287106 2.622237 3.166788 3.945365 10 C 3.269525 3.552951 3.722463 3.109802 3.642967 11 H 3.913623 4.294982 4.438630 3.470973 4.228032 12 C 3.552953 3.269485 4.179360 3.643011 3.109769 13 C 3.556092 2.942297 4.061248 4.007808 2.938690 14 H 4.294990 3.913554 5.054337 4.228107 3.470897 15 H 4.293315 3.410859 4.865667 4.783761 3.197795 16 H 3.287052 2.798420 3.525347 3.945331 3.166876 6 7 8 9 10 6 H 0.000000 7 C 4.061334 0.000000 8 H 4.865782 1.073199 0.000000 9 H 3.525467 1.070987 1.819697 0.000000 10 C 4.179367 1.321287 2.090690 2.101422 0.000000 11 H 5.054333 2.065061 2.394638 3.038463 1.075214 12 C 3.722389 2.491949 3.461172 2.782822 1.471133 13 C 3.007734 3.034403 4.104357 2.830494 2.491949 14 H 4.438508 3.389907 4.248813 3.823651 2.158671 15 H 3.313763 4.104357 5.172020 3.874517 3.461172 16 H 2.622241 2.830494 3.874517 2.262285 2.782821 11 12 13 14 15 11 H 0.000000 12 C 2.158671 0.000000 13 C 3.389907 1.321287 0.000000 14 H 2.381685 1.075214 2.065061 0.000000 15 H 4.248813 2.090690 1.073199 2.394638 0.000000 16 H 3.823650 2.101422 1.070987 3.038463 1.819697 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): 4.0324419 2.6294125 1.8443631 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 213.9713064725 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) = -231.645363184 A.U. after 9 cycles Convg = 0.4622D-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= 2.57D+01 3.18D+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= 7.30D-01 2.51D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.11D-03 2.18D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.43D-05 1.46D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.24D-07 8.81D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.25D-10 4.24D-06. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.92D-12 2.46D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.00D-15 1.04D-08. Inverted reduced A of dimension 319 with in-core refinement. Isotropic polarizability for W= 0.000000 53.54 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 -0.006523992 -0.000011110 -0.001492338 2 6 -0.006523905 0.000008453 -0.001492307 3 1 -0.000614089 0.000003709 -0.000152944 4 1 -0.000432079 0.000004663 -0.000073252 5 1 -0.000432066 -0.000004842 -0.000073248 6 1 -0.000614067 -0.000003957 -0.000152935 7 6 0.004219460 -0.000715720 0.001113045 8 1 0.000489524 -0.000047827 0.000115943 9 1 0.000317939 -0.000107440 0.000090042 10 6 0.002344689 -0.000112056 0.000383977 11 1 0.000198406 0.000021943 0.000015394 12 6 0.002344830 0.000112987 0.000384064 13 6 0.004219444 0.000717463 0.001113142 14 1 0.000198453 -0.000021868 0.000015412 15 1 0.000489557 0.000048023 0.000115961 16 1 0.000317898 0.000107578 0.000090042 ------------------------------------------------------------------- Cartesian Forces: Max 0.006523992 RMS 0.001720127 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: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26464 NET REACTION COORDINATE UP TO THIS POINT = 5.29230 # 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 -1.962863 -0.657605 -0.344854 2 6 0 -1.963091 0.656875 -0.344905 3 1 0 -2.304807 -1.227467 0.498539 4 1 0 -1.622477 -1.224078 -1.188228 5 1 0 -1.622900 1.223401 -1.188322 6 1 0 -2.305234 1.226684 0.498443 7 6 0 0.724132 -1.519150 0.601106 8 1 0 0.759173 -2.587860 0.509649 9 1 0 0.179411 -1.134734 1.439453 10 6 0 1.333342 -0.735643 -0.270982 11 1 0 1.870404 -1.189708 -1.084321 12 6 0 1.333043 0.736170 -0.270951 13 6 0 0.723518 1.519390 0.601174 14 1 0 1.869915 1.190488 -1.084273 15 1 0 0.758123 2.588119 0.509763 16 1 0 0.178958 1.134716 1.439507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314480 0.000000 3 H 1.073769 2.092585 0.000000 4 H 1.071463 2.089304 1.819551 0.000000 5 H 2.089305 1.071463 3.052417 2.447478 0.000000 6 H 2.092585 1.073769 2.454151 3.052417 1.819551 7 C 2.976078 3.584855 3.044678 2.965696 4.028920 8 H 3.444640 4.320797 3.352427 3.227219 4.804486 9 H 2.828558 3.314228 2.658055 3.187395 3.964130 10 C 3.297956 3.579251 3.751024 3.133173 3.663159 11 H 3.940035 4.318829 4.465339 3.494595 4.247009 12 C 3.579255 3.297917 4.204989 3.663204 3.133140 13 C 3.584818 2.976049 4.089806 4.028929 2.965735 14 H 4.318840 3.939968 5.077411 4.247086 3.494520 15 H 4.320747 3.444585 4.892889 4.804505 3.227262 16 H 3.314175 2.828574 3.554493 3.964097 3.187482 6 7 8 9 10 6 H 0.000000 7 C 4.089890 0.000000 8 H 4.893002 1.073189 0.000000 9 H 3.554610 1.071131 1.819955 0.000000 10 C 4.204994 1.321196 2.090398 2.101528 0.000000 11 H 5.077405 2.064736 2.393826 3.038406 1.075235 12 C 3.750950 2.493536 3.462346 2.785072 1.471813 13 C 3.044596 3.038540 4.108425 2.836043 2.493536 14 H 4.465218 3.390495 4.248558 3.825396 2.158549 15 H 3.352281 4.108425 5.175979 3.880575 3.462345 16 H 2.658057 2.836042 3.880575 2.269450 2.785071 11 12 13 14 15 11 H 0.000000 12 C 2.158549 0.000000 13 C 3.390495 1.321195 0.000000 14 H 2.380196 1.075235 2.064736 0.000000 15 H 4.248558 2.090398 1.073189 2.393826 0.000000 16 H 3.825395 2.101527 1.071131 3.038406 1.819955 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): 4.0239945 2.5823045 1.8202230 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 213.3027606971 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) = -231.646298034 A.U. after 9 cycles Convg = 0.4277D-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= 2.57D+01 3.19D+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= 7.26D-01 2.53D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.10D-03 2.19D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.40D-05 1.47D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.22D-07 8.49D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.17D-10 4.43D-06. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.90D-12 2.50D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.90D-15 1.06D-08. Inverted reduced A of dimension 319 with in-core refinement. Isotropic polarizability for W= 0.000000 53.51 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 -0.005982401 -0.000012928 -0.001322700 2 6 -0.005982322 0.000010495 -0.001322669 3 1 -0.000577252 0.000003816 -0.000143694 4 1 -0.000391567 0.000004757 -0.000059262 5 1 -0.000391555 -0.000004920 -0.000059257 6 1 -0.000577233 -0.000004049 -0.000143685 7 6 0.003776418 -0.000543495 0.000966822 8 1 0.000421696 -0.000036192 0.000099202 9 1 0.000292621 -0.000082150 0.000080614 10 6 0.002271652 -0.000089732 0.000363313 11 1 0.000188678 0.000016453 0.000015589 12 6 0.002271785 0.000090633 0.000363389 13 6 0.003776444 0.000545054 0.000966902 14 1 0.000188719 -0.000016381 0.000015605 15 1 0.000421728 0.000036361 0.000099217 16 1 0.000292589 0.000082277 0.000080613 ------------------------------------------------------------------- Cartesian Forces: Max 0.005982401 RMS 0.001570116 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: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26465 NET REACTION COORDINATE UP TO THIS POINT = 5.55695 # 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 -1.983633 -0.657607 -0.349355 2 6 0 -1.983860 0.656869 -0.349406 3 1 0 -2.328875 -1.227392 0.492790 4 1 0 -1.638226 -1.224068 -1.190810 5 1 0 -1.638649 1.223384 -1.190904 6 1 0 -2.329301 1.226599 0.492694 7 6 0 0.737090 -1.520855 0.604384 8 1 0 0.776100 -2.589473 0.513588 9 1 0 0.191205 -1.137692 1.442715 10 6 0 1.341418 -0.735945 -0.269719 11 1 0 1.878331 -1.189102 -1.083682 12 6 0 1.341120 0.736475 -0.269687 13 6 0 0.736477 1.521101 0.604452 14 1 0 1.877845 1.189885 -1.083633 15 1 0 0.775051 2.589739 0.513703 16 1 0 0.190751 1.137680 1.442769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314476 0.000000 3 H 1.073804 2.092550 0.000000 4 H 1.071555 2.089341 1.819757 0.000000 5 H 2.089341 1.071555 3.052465 2.447452 0.000000 6 H 2.092550 1.073804 2.453991 3.052465 1.819757 7 C 3.009510 3.613277 3.081999 2.992145 4.049450 8 H 3.477485 4.347514 3.390659 3.255499 4.824333 9 H 2.858656 3.341116 2.694663 3.207761 3.982336 10 C 3.326927 3.606073 3.780740 3.156731 3.683525 11 H 3.966924 4.343190 4.493029 3.518362 4.266232 12 C 3.606077 3.326888 4.231667 3.683571 3.156698 13 C 3.613241 3.009481 4.118624 4.049461 2.992183 14 H 4.343201 3.966858 5.101453 4.266311 3.518289 15 H 4.347466 3.477432 4.919886 4.824354 3.255542 16 H 3.341064 2.858672 3.583928 3.982304 3.207847 6 7 8 9 10 6 H 0.000000 7 C 4.118706 0.000000 8 H 4.919996 1.073177 0.000000 9 H 3.584043 1.071262 1.820177 0.000000 10 C 4.231671 1.321118 2.090148 2.101623 0.000000 11 H 5.101445 2.064475 2.393162 3.038374 1.075250 12 C 3.780666 2.494873 3.463336 2.786956 1.472420 13 C 3.081917 3.041957 4.111770 2.840632 2.494872 14 H 4.492909 3.390993 4.248353 3.826853 2.158479 15 H 3.390515 4.111770 5.179212 3.885574 3.463336 16 H 2.694663 2.840631 3.885574 2.275372 2.786956 11 12 13 14 15 11 H 0.000000 12 C 2.158479 0.000000 13 C 3.390993 1.321118 0.000000 14 H 2.378987 1.075250 2.064475 0.000000 15 H 4.248353 2.090149 1.073177 2.393162 0.000000 16 H 3.826852 2.101623 1.071262 3.038374 1.820177 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): 4.0168787 2.5360688 1.7964751 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 212.6488324603 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) = -231.647151415 A.U. after 9 cycles Convg = 0.3950D-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= 2.57D+01 3.19D+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= 7.22D-01 2.54D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.09D-03 2.20D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.37D-05 1.48D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.19D-07 8.30D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.09D-10 4.57D-06. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.88D-12 2.53D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.79D-15 1.07D-08. Inverted reduced A of dimension 319 with in-core refinement. Isotropic polarizability for W= 0.000000 53.49 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 -0.005486376 -0.000014294 -0.001171650 2 6 -0.005486305 0.000012065 -0.001171620 3 1 -0.000542754 0.000004113 -0.000135914 4 1 -0.000353051 0.000005028 -0.000045735 5 1 -0.000353040 -0.000005174 -0.000045730 6 1 -0.000542737 -0.000004332 -0.000135906 7 6 0.003382537 -0.000405175 0.000838892 8 1 0.000364459 -0.000026946 0.000085504 9 1 0.000267527 -0.000061479 0.000070979 10 6 0.002187459 -0.000071735 0.000341609 11 1 0.000180036 0.000011937 0.000016215 12 6 0.002187586 0.000072602 0.000341677 13 6 0.003382593 0.000406571 0.000838957 14 1 0.000180072 -0.000011869 0.000016230 15 1 0.000364490 0.000027092 0.000085517 16 1 0.000267503 0.000061595 0.000070976 ------------------------------------------------------------------- Cartesian Forces: Max 0.005486376 RMS 0.001434460 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: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26465 NET REACTION COORDINATE UP TO THIS POINT = 5.82160 # 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 -2.004478 -0.657616 -0.353716 2 6 0 -2.004705 0.656869 -0.353766 3 1 0 -2.353687 -1.227317 0.486889 4 1 0 -1.653686 -1.224057 -1.193066 5 1 0 -1.654109 1.223367 -1.193159 6 1 0 -2.354112 1.226515 0.486794 7 6 0 0.749799 -1.522236 0.607493 8 1 0 0.792144 -2.590767 0.517317 9 1 0 0.202978 -1.140079 1.445825 10 6 0 1.349903 -0.736215 -0.268419 11 1 0 1.886621 -1.188627 -1.082938 12 6 0 1.349605 0.736747 -0.268387 13 6 0 0.749186 1.522487 0.607561 14 1 0 1.886136 1.189412 -1.082889 15 1 0 0.791096 2.591039 0.517432 16 1 0 0.202523 1.140072 1.445879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314486 0.000000 3 H 1.073836 2.092522 0.000000 4 H 1.071642 2.089383 1.819961 0.000000 5 H 2.089383 1.071642 3.052511 2.447424 0.000000 6 H 2.092523 1.073836 2.453832 3.052511 1.819961 7 C 3.042619 3.641403 3.119799 3.017891 4.069332 8 H 3.509539 4.373590 3.428727 3.282589 4.843294 9 H 2.888594 3.367702 2.731978 3.227692 3.999861 10 C 3.356385 3.633368 3.811594 3.180332 3.703943 11 H 3.994294 4.368062 4.521732 3.542197 4.285631 12 C 3.633373 3.356347 4.259385 3.703990 3.180299 13 C 3.641369 3.042591 4.147747 4.069344 3.017929 14 H 4.368075 3.994229 5.126488 4.285710 3.542125 15 H 4.373545 3.509488 4.946760 4.843317 3.282633 16 H 3.367651 2.888609 3.613641 3.999831 3.227777 6 7 8 9 10 6 H 0.000000 7 C 4.147827 0.000000 8 H 4.946867 1.073165 0.000000 9 H 3.613754 1.071382 1.820368 0.000000 10 C 4.259387 1.321051 2.089938 2.101708 0.000000 11 H 5.126479 2.064271 2.392633 3.038364 1.075260 12 C 3.811521 2.495984 3.464166 2.788504 1.472962 13 C 3.119718 3.044724 4.114468 2.844344 2.495984 14 H 4.521613 3.391414 4.248203 3.828047 2.158459 15 H 3.428586 4.114469 5.181806 3.889607 3.464166 16 H 2.731977 2.844343 3.889607 2.280152 2.788503 11 12 13 14 15 11 H 0.000000 12 C 2.158459 0.000000 13 C 3.391414 1.321051 0.000000 14 H 2.378039 1.075260 2.064271 0.000000 15 H 4.248203 2.089938 1.073165 2.392634 0.000000 16 H 3.828047 2.101708 1.071382 3.038364 1.820368 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): 4.0109845 2.4907554 1.7731189 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 212.0094290452 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) = -231.647931252 A.U. after 9 cycles Convg = 0.3621D-08 -V/T = 2.0019 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 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= 2.56D+01 3.19D+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= 7.18D-01 2.55D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.09D-03 2.20D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.34D-05 1.49D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.17D-07 8.52D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.01D-10 4.67D-06. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.86D-12 2.55D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.70D-15 1.09D-08. Inverted reduced A of dimension 319 with in-core refinement. Isotropic polarizability for W= 0.000000 53.47 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 -0.005032088 -0.000015550 -0.001037175 2 6 -0.005032023 0.000013508 -0.001037145 3 1 -0.000510548 0.000004627 -0.000129630 4 1 -0.000316703 0.000005496 -0.000032591 5 1 -0.000316692 -0.000005627 -0.000032586 6 1 -0.000510533 -0.000004832 -0.000129622 7 6 0.003032607 -0.000296639 0.000726443 8 1 0.000316304 -0.000019720 0.000074057 9 1 0.000243153 -0.000045072 0.000061498 10 6 0.002094923 -0.000057288 0.000320208 11 1 0.000172187 0.000008353 0.000017102 12 6 0.002095043 0.000058117 0.000320269 13 6 0.003032683 0.000297890 0.000726495 14 1 0.000172219 -0.000008288 0.000017115 15 1 0.000316333 0.000019847 0.000074069 16 1 0.000243134 0.000045177 0.000061494 ------------------------------------------------------------------- Cartesian Forces: Max 0.005032088 RMS 0.001311569 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: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26465 NET REACTION COORDINATE UP TO THIS POINT = 6.08624 # OF POINTS ALONG THE PATH = 43 # 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 -2.025380 -0.657631 -0.357935 2 6 0 -2.025607 0.656875 -0.357985 3 1 0 -2.379267 -1.227244 0.480810 4 1 0 -1.668753 -1.224044 -1.194945 5 1 0 -1.669175 1.223348 -1.195038 6 1 0 -2.379692 1.226431 0.480715 7 6 0 0.762264 -1.523334 0.610431 8 1 0 0.807403 -2.591787 0.520853 9 1 0 0.214651 -1.141961 1.448741 10 6 0 1.358763 -0.736456 -0.267085 11 1 0 1.895296 -1.188267 -1.082068 12 6 0 1.358465 0.736992 -0.267053 13 6 0 0.761651 1.523590 0.610500 14 1 0 1.894812 1.189056 -1.082018 15 1 0 0.806357 2.592065 0.520969 16 1 0 0.214195 1.141958 1.448795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314506 0.000000 3 H 1.073866 2.092500 0.000000 4 H 1.071724 2.089427 1.820163 0.000000 5 H 2.089427 1.071724 3.052556 2.447392 0.000000 6 H 2.092500 1.073865 2.453675 3.052556 1.820163 7 C 3.075408 3.669246 3.158115 3.042828 4.088505 8 H 3.540888 4.399103 3.466763 3.308479 4.861376 9 H 2.918286 3.393940 2.769942 3.247003 4.016598 10 C 3.386280 3.661092 3.843578 3.203829 3.724290 11 H 4.022144 4.393441 4.551483 3.566015 4.305125 12 C 3.661098 3.386242 4.288142 3.724338 3.203796 13 C 3.669214 3.075380 4.177233 4.088519 3.042866 14 H 4.393456 4.022080 5.152542 4.305207 3.565944 15 H 4.399060 3.540838 4.973624 4.861401 3.308523 16 H 3.393890 2.918300 3.643647 4.016568 3.247086 6 7 8 9 10 6 H 0.000000 7 C 4.177310 0.000000 8 H 4.973728 1.073151 0.000000 9 H 3.643758 1.071490 1.820529 0.000000 10 C 4.288143 1.320993 2.089760 2.101782 0.000000 11 H 5.152531 2.064117 2.392223 3.038372 1.075267 12 C 3.843505 2.496899 3.464857 2.789753 1.473447 13 C 3.158035 3.046924 4.116607 2.847283 2.496899 14 H 4.551364 3.391770 4.248109 3.829010 2.158486 15 H 3.466624 4.116607 5.183852 3.892792 3.464857 16 H 2.769940 2.847282 3.892791 2.283919 2.789752 11 12 13 14 15 11 H 0.000000 12 C 2.158485 0.000000 13 C 3.391770 1.320993 0.000000 14 H 2.377324 1.075267 2.064117 0.000000 15 H 4.248109 2.089761 1.073151 2.392224 0.000000 16 H 3.829010 2.101781 1.071490 3.038372 1.820529 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): 4.0061946 2.4464040 1.7501491 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 211.3842802677 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) = -231.648644565 A.U. after 9 cycles Convg = 0.3310D-08 -V/T = 2.0019 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 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= 2.56D+01 3.18D+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= 7.15D-01 2.56D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.08D-03 2.21D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.31D-05 1.50D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.15D-07 8.69D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.92D-10 4.74D-06. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.85D-12 2.57D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.62D-15 1.10D-08. Inverted reduced A of dimension 319 with in-core refinement. Isotropic polarizability for W= 0.000000 53.45 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 -0.004615753 -0.000016969 -0.000917333 2 6 -0.004615694 0.000015098 -0.000917304 3 1 -0.000480502 0.000005392 -0.000124866 4 1 -0.000282614 0.000006194 -0.000019700 5 1 -0.000282603 -0.000006310 -0.000019695 6 1 -0.000480489 -0.000005584 -0.000124858 7 6 0.002721473 -0.000213486 0.000627094 8 1 0.000275773 -0.000014183 0.000064255 9 1 0.000219847 -0.000032421 0.000052419 10 6 0.001996719 -0.000045728 0.000299942 11 1 0.000164893 0.000005607 0.000018110 12 6 0.001996833 0.000046518 0.000299997 13 6 0.002721561 0.000214609 0.000627136 14 1 0.000164922 -0.000005545 0.000018123 15 1 0.000275801 0.000014294 0.000064266 16 1 0.000219833 0.000032517 0.000052415 ------------------------------------------------------------------- Cartesian Forces: Max 0.004615753 RMS 0.001199973 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: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26465 NET REACTION COORDINATE UP TO THIS POINT = 6.35090 # 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 -2.046323 -0.657649 -0.362008 2 6 0 -2.046550 0.656886 -0.362058 3 1 0 -2.405653 -1.227171 0.474517 4 1 0 -1.683320 -1.224029 -1.196394 5 1 0 -1.683741 1.223327 -1.196487 6 1 0 -2.406077 1.226347 0.474423 7 6 0 0.774491 -1.524191 0.613194 8 1 0 0.821971 -2.592578 0.524203 9 1 0 0.226157 -1.143411 1.451428 10 6 0 1.367966 -0.736672 -0.265718 11 1 0 1.904375 -1.188007 -1.081050 12 6 0 1.367669 0.737212 -0.265685 13 6 0 0.773878 1.524452 0.613263 14 1 0 1.903893 1.188800 -1.080999 15 1 0 0.820926 2.592862 0.524320 16 1 0 0.225701 1.143413 1.451482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314535 0.000000 3 H 1.073894 2.092483 0.000000 4 H 1.071801 2.089471 1.820363 0.000000 5 H 2.089472 1.071801 3.052598 2.447355 0.000000 6 H 2.092483 1.073894 2.453518 3.052598 1.820363 7 C 3.107878 3.696821 3.196994 3.066845 4.106909 8 H 3.571614 4.424125 3.504906 3.333146 4.878575 9 H 2.947657 3.419795 2.808522 3.265511 4.032445 10 C 3.416561 3.689201 3.876692 3.227076 3.744442 11 H 4.050471 4.419319 4.582321 3.589729 4.324631 12 C 3.689208 3.416523 4.317946 3.744491 3.227043 13 C 3.696790 3.107851 4.207149 4.106924 3.066882 14 H 4.419336 4.050408 5.179646 4.324714 3.589658 15 H 4.424084 3.571567 5.000595 4.878602 3.333191 16 H 3.419746 2.947670 3.673983 4.032417 3.265593 6 7 8 9 10 6 H 0.000000 7 C 4.207224 0.000000 8 H 5.000696 1.073137 0.000000 9 H 3.674092 1.071587 1.820666 0.000000 10 C 4.317946 1.320942 2.089611 2.101845 0.000000 11 H 5.179633 2.064006 2.391914 3.038395 1.075269 12 C 3.876619 2.497645 3.465430 2.790747 1.473883 13 C 3.196914 3.048643 4.118274 2.849563 2.497645 14 H 4.582203 3.392073 4.248064 3.829777 2.158551 15 H 3.504769 4.118274 5.185440 3.895255 3.465430 16 H 2.808519 2.849563 3.895255 2.286824 2.790746 11 12 13 14 15 11 H 0.000000 12 C 2.158551 0.000000 13 C 3.392073 1.320941 0.000000 14 H 2.376807 1.075269 2.064006 0.000000 15 H 4.248064 2.089611 1.073137 2.391915 0.000000 16 H 3.829776 2.101845 1.071587 3.038395 1.820666 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): 4.0023922 2.4030446 1.7275573 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 210.7730062818 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) = -231.649297553 A.U. after 9 cycles Convg = 0.3047D-08 -V/T = 2.0019 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 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= 2.56D+01 3.18D+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= 7.11D-01 2.57D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.07D-03 2.21D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.29D-05 1.50D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.12D-07 8.81D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.83D-10 4.77D-06. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.83D-12 2.58D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.54D-15 1.12D-08. Inverted reduced A of dimension 318 with in-core refinement. Isotropic polarizability for W= 0.000000 53.43 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 -0.004233775 -0.000018784 -0.000810315 2 6 -0.004233722 0.000017070 -0.000810287 3 1 -0.000452428 0.000006454 -0.000121661 4 1 -0.000250823 0.000007167 -0.000006884 5 1 -0.000250813 -0.000007270 -0.000006879 6 1 -0.000452415 -0.000006636 -0.000121653 7 6 0.002444254 -0.000151293 0.000538889 8 1 0.000241546 -0.000010034 0.000055671 9 1 0.000197826 -0.000022944 0.000043887 10 6 0.001895254 -0.000036499 0.000281199 11 1 0.000157986 0.000003579 0.000019144 12 6 0.001895362 0.000037248 0.000281249 13 6 0.002444348 0.000152301 0.000538922 14 1 0.000158013 -0.000003519 0.000019156 15 1 0.000241573 0.000010131 0.000055680 16 1 0.000197814 0.000023030 0.000043882 ------------------------------------------------------------------- Cartesian Forces: Max 0.004233775 RMS 0.001098356 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: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26465 NET REACTION COORDINATE UP TO THIS POINT = 6.61555 # 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 -2.067292 -0.657671 -0.365933 2 6 0 -2.067519 0.656899 -0.365983 3 1 0 -2.432890 -1.227099 0.467972 4 1 0 -1.697277 -1.224011 -1.197354 5 1 0 -1.697698 1.223303 -1.197446 6 1 0 -2.433313 1.226264 0.467878 7 6 0 0.786484 -1.524851 0.615778 8 1 0 0.835934 -2.593182 0.527366 9 1 0 0.237437 -1.144506 1.453855 10 6 0 1.377483 -0.736866 -0.264316 11 1 0 1.913872 -1.187829 -1.079868 12 6 0 1.377187 0.737410 -0.264283 13 6 0 0.785872 1.525117 0.615848 14 1 0 1.913392 1.188625 -1.079816 15 1 0 0.834891 2.593472 0.527483 16 1 0 0.236980 1.144513 1.453908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314570 0.000000 3 H 1.073921 2.092468 0.000000 4 H 1.071873 2.089516 1.820561 0.000000 5 H 2.089516 1.071873 3.052637 2.447314 0.000000 6 H 2.092469 1.073921 2.453363 3.052637 1.820561 7 C 3.140032 3.724140 3.236491 3.089825 4.124475 8 H 3.601792 4.448723 3.543292 3.356552 4.894877 9 H 2.976644 3.445242 2.847707 3.283039 4.047303 10 C 3.447184 3.717655 3.910949 3.249926 3.764271 11 H 4.079270 4.445687 4.614292 3.613241 4.344056 12 C 3.717663 3.447147 4.348813 3.764322 3.249893 13 C 3.724111 3.140006 4.237569 4.124492 3.089862 14 H 4.445704 4.079209 5.207834 4.344140 3.613172 15 H 4.448684 3.601746 5.027792 4.894906 3.356598 16 H 3.445194 2.976657 3.704702 4.047276 3.283119 6 7 8 9 10 6 H 0.000000 7 C 4.237642 0.000000 8 H 5.027891 1.073123 0.000000 9 H 3.704809 1.071675 1.820781 0.000000 10 C 4.348811 1.320896 2.089484 2.101901 0.000000 11 H 5.207820 2.063929 2.391687 3.038431 1.075270 12 C 3.910876 2.498252 3.465906 2.791529 1.474276 13 C 3.236412 3.049968 4.119554 2.851302 2.498252 14 H 4.614176 3.392332 4.248060 3.830380 2.158646 15 H 3.543158 4.119554 5.186654 3.897126 3.465906 16 H 2.847701 2.851302 3.897126 2.289019 2.791529 11 12 13 14 15 11 H 0.000000 12 C 2.158646 0.000000 13 C 3.392331 1.320896 0.000000 14 H 2.376454 1.075270 2.063929 0.000000 15 H 4.248060 2.089484 1.073123 2.391687 0.000000 16 H 3.830380 2.101901 1.071675 3.038431 1.820781 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): 3.9994681 2.3606985 1.7053340 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 210.1751922753 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) = -231.649895693 A.U. after 9 cycles Convg = 0.2836D-08 -V/T = 2.0020 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 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= 2.56D+01 3.18D+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= 7.07D-01 2.57D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.07D-03 2.21D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.26D-05 1.51D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.10D-07 8.90D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.74D-10 4.77D-06. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.81D-12 2.59D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.47D-15 1.13D-08. Inverted reduced A of dimension 318 with in-core refinement. Isotropic polarizability for W= 0.000000 53.41 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 -0.003882833 -0.000021219 -0.000714478 2 6 -0.003882785 0.000019648 -0.000714451 3 1 -0.000426100 0.000007877 -0.000120087 4 1 -0.000221351 0.000008477 0.000006078 5 1 -0.000221341 -0.000008568 0.000006084 6 1 -0.000426088 -0.000008047 -0.000120079 7 6 0.002196498 -0.000105849 0.000460244 8 1 0.000212482 -0.000006997 0.000048028 9 1 0.000177193 -0.000016040 0.000035964 10 6 0.001792594 -0.000029143 0.000264043 11 1 0.000151363 0.000002138 0.000020144 12 6 0.001792696 0.000029850 0.000264089 13 6 0.002196593 0.000106754 0.000460271 14 1 0.000151387 -0.000002081 0.000020155 15 1 0.000212507 0.000007082 0.000048036 16 1 0.000177184 0.000016117 0.000035959 ------------------------------------------------------------------- Cartesian Forces: Max 0.003882833 RMS 0.001005571 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: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26465 NET REACTION COORDINATE UP TO THIS POINT = 6.88020 # 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 -2.088273 -0.657695 -0.369705 2 6 0 -2.088500 0.656914 -0.369755 3 1 0 -2.461035 -1.227027 0.461122 4 1 0 -1.710511 -1.223989 -1.197754 5 1 0 -1.710932 1.223276 -1.197847 6 1 0 -2.461457 1.226182 0.461028 7 6 0 0.798248 -1.525353 0.618177 8 1 0 0.849364 -2.593638 0.530331 9 1 0 0.248435 -1.145318 1.455994 10 6 0 1.387289 -0.737042 -0.262877 11 1 0 1.923802 -1.187715 -1.078504 12 6 0 1.386993 0.737590 -0.262843 13 6 0 0.797636 1.525624 0.618246 14 1 0 1.923324 1.188515 -1.078452 15 1 0 0.848323 2.593934 0.530449 16 1 0 0.247978 1.145330 1.456047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314609 0.000000 3 H 1.073948 2.092457 0.000000 4 H 1.071941 2.089559 1.820759 0.000000 5 H 2.089559 1.071941 3.052674 2.447266 0.000000 6 H 2.092457 1.073948 2.453209 3.052674 1.820759 7 C 3.171868 3.751215 3.276673 3.111639 4.141121 8 H 3.631481 4.472951 3.582060 3.378636 4.910249 9 H 3.005189 3.470255 2.887503 3.299400 4.061063 10 C 3.478109 3.746418 3.946373 3.272229 3.783648 11 H 4.108536 4.472533 4.647450 3.636451 4.363303 12 C 3.746427 3.478073 4.380772 3.783700 3.272196 13 C 3.751187 3.171842 4.268573 4.141139 3.111675 14 H 4.472552 4.108476 5.237149 4.363389 3.636383 15 H 4.472914 3.631437 5.055333 4.910280 3.378682 16 H 3.470208 3.005201 3.735868 4.061036 3.299478 6 7 8 9 10 6 H 0.000000 7 C 4.268644 0.000000 8 H 5.055429 1.073109 0.000000 9 H 3.735972 1.071755 1.820878 0.000000 10 C 4.380769 1.320855 2.089376 2.101950 0.000000 11 H 5.237133 2.063880 2.391525 3.038476 1.075268 12 C 3.946300 2.498745 3.466302 2.792142 1.474631 13 C 3.276595 3.050977 4.120525 2.852609 2.498745 14 H 4.647335 3.392554 4.248088 3.830855 2.158765 15 H 3.581928 4.120525 5.187572 3.898526 3.466302 16 H 2.887497 2.852608 3.898526 2.290649 2.792142 11 12 13 14 15 11 H 0.000000 12 C 2.158765 0.000000 13 C 3.392554 1.320855 0.000000 14 H 2.376230 1.075268 2.063880 0.000000 15 H 4.248088 2.089376 1.073109 2.391525 0.000000 16 H 3.830854 2.101950 1.071755 3.038476 1.820878 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): 3.9973270 2.3193804 1.6834706 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 209.5904597545 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) = -231.650443844 A.U. after 9 cycles Convg = 0.2641D-08 -V/T = 2.0020 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 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= 2.56D+01 3.18D+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= 7.03D-01 2.58D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.07D-03 2.21D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.24D-05 1.51D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.08D-07 8.97D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.65D-10 4.76D-06. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.79D-12 2.60D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.42D-15 1.15D-08. Inverted reduced A of dimension 318 with in-core refinement. Isotropic polarizability for W= 0.000000 53.40 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 -0.003559947 -0.000024507 -0.000628369 2 6 -0.003559903 0.000023068 -0.000628345 3 1 -0.000401264 0.000009739 -0.000120260 4 1 -0.000194219 0.000010207 0.000019455 5 1 -0.000194208 -0.000010287 0.000019461 6 1 -0.000401253 -0.000009899 -0.000120253 7 6 0.001974266 -0.000073347 0.000389882 8 1 0.000187620 -0.000004821 0.000041160 9 1 0.000157975 -0.000011140 0.000028654 10 6 0.001690451 -0.000023284 0.000248339 11 1 0.000144971 0.000001157 0.000021083 12 6 0.001690548 0.000023951 0.000248382 13 6 0.001974358 0.000074161 0.000389903 14 1 0.000144993 -0.000001102 0.000021093 15 1 0.000187644 0.000004896 0.000041167 16 1 0.000157967 0.000011209 0.000028648 ------------------------------------------------------------------- Cartesian Forces: Max 0.003559947 RMS 0.000920641 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: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26465 NET REACTION COORDINATE UP TO THIS POINT = 7.14485 # 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 -2.109251 -0.657721 -0.373319 2 6 0 -2.109477 0.656932 -0.373369 3 1 0 -2.490155 -1.226956 0.453909 4 1 0 -1.722902 -1.223964 -1.197515 5 1 0 -1.723323 1.223246 -1.197607 6 1 0 -2.490576 1.226099 0.453816 7 6 0 0.809783 -1.525732 0.620381 8 1 0 0.862323 -2.593979 0.533089 9 1 0 0.259103 -1.145912 1.457819 10 6 0 1.397362 -0.737201 -0.261397 11 1 0 1.934178 -1.187650 -1.076946 12 6 0 1.397067 0.737753 -0.261364 13 6 0 0.809172 1.526008 0.620450 14 1 0 1.933701 1.188454 -1.076892 15 1 0 0.861283 2.594280 0.533207 16 1 0 0.258645 1.145929 1.457872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314653 0.000000 3 H 1.073975 2.092448 0.000000 4 H 1.072006 2.089600 1.820957 0.000000 5 H 2.089600 1.072006 3.052708 2.447210 0.000000 6 H 2.092448 1.073975 2.453056 3.052708 1.820957 7 C 3.203380 3.778047 3.317615 3.132140 4.156751 8 H 3.660728 4.496853 3.621343 3.399312 4.924640 9 H 3.033232 3.494806 2.927938 3.314398 4.073599 10 C 3.509299 3.775456 3.983003 3.293828 3.802436 11 H 4.138265 4.499850 4.681857 3.659248 4.382270 12 C 3.775466 3.509263 4.413863 3.802489 3.293795 13 C 3.778021 3.203355 4.300244 4.156771 3.132176 14 H 4.499871 4.138206 5.267643 4.382358 3.659181 15 H 4.496818 3.660685 5.083333 4.924673 3.399359 16 H 3.494760 3.033243 3.767549 4.073574 3.314474 6 7 8 9 10 6 H 0.000000 7 C 4.300313 0.000000 8 H 5.083426 1.073095 0.000000 9 H 3.767651 1.071827 1.820960 0.000000 10 C 4.413858 1.320819 2.089282 2.101995 0.000000 11 H 5.267625 2.063851 2.391411 3.038528 1.075265 12 C 3.982930 2.499148 3.466633 2.792624 1.474955 13 C 3.317537 3.051740 4.121256 2.853580 2.499148 14 H 4.681743 3.392747 4.248140 3.831228 2.158898 15 H 3.621213 4.121256 5.188259 3.899560 3.466633 16 H 2.927930 2.853580 3.899560 2.291842 2.792623 11 12 13 14 15 11 H 0.000000 12 C 2.158898 0.000000 13 C 3.392747 1.320819 0.000000 14 H 2.376104 1.075265 2.063851 0.000000 15 H 4.248140 2.089282 1.073095 2.391411 0.000000 16 H 3.831228 2.101995 1.071827 3.038528 1.820960 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): 3.9958921 2.2791003 1.6619611 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 209.0185273671 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) = -231.650946351 A.U. after 9 cycles Convg = 0.2390D-08 -V/T = 2.0020 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 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= 2.56D+01 3.18D+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= 6.99D-01 2.58D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.07D-03 2.21D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.22D-05 1.52D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.07D-07 9.01D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.55D-10 4.73D-06. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.78D-12 2.61D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.36D-15 1.16D-08. Inverted reduced A of dimension 318 with in-core refinement. Isotropic polarizability for W= 0.000000 53.39 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 -0.003262504 -0.000028915 -0.000550730 2 6 -0.003262466 0.000027597 -0.000550708 3 1 -0.000377641 0.000012145 -0.000122359 4 1 -0.000169475 0.000012463 0.000033566 5 1 -0.000169464 -0.000012533 0.000033572 6 1 -0.000377630 -0.000012296 -0.000122352 7 6 0.001774169 -0.000050517 0.000326757 8 1 0.000166179 -0.000003293 0.000034970 9 1 0.000140148 -0.000007745 0.000021923 10 6 0.001590198 -0.000018627 0.000233866 11 1 0.000138790 0.000000523 0.000021955 12 6 0.001590291 0.000019253 0.000233907 13 6 0.001774255 0.000051249 0.000326773 14 1 0.000138811 -0.000000471 0.000021966 15 1 0.000166200 0.000003360 0.000034977 16 1 0.000140140 0.000007807 0.000021916 ------------------------------------------------------------------- Cartesian Forces: Max 0.003262504 RMS 0.000842752 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC 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: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26465 NET REACTION COORDINATE UP TO THIS POINT = 7.40950 # 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 -2.130210 -0.657748 -0.376767 2 6 0 -2.130436 0.656950 -0.376816 3 1 0 -2.520327 -1.226886 0.446261 4 1 0 -1.734320 -1.223935 -1.196541 5 1 0 -1.734739 1.223211 -1.196633 6 1 0 -2.520748 1.226016 0.446168 7 6 0 0.821086 -1.526016 0.622381 8 1 0 0.874858 -2.594233 0.535628 9 1 0 0.269390 -1.146342 1.459301 10 6 0 1.407684 -0.737347 -0.259876 11 1 0 1.945014 -1.187622 -1.075176 12 6 0 1.407389 0.737903 -0.259843 13 6 0 0.820475 1.526297 0.622451 14 1 0 1.944539 1.188430 -1.075122 15 1 0 0.873820 2.594539 0.535746 16 1 0 0.268931 1.146364 1.459353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314698 0.000000 3 H 1.074003 2.092441 0.000000 4 H 1.072067 2.089638 1.821157 0.000000 5 H 2.089638 1.072067 3.052740 2.447146 0.000000 6 H 2.092441 1.074003 2.452902 3.052740 1.821157 7 C 3.234553 3.804631 3.359395 3.151163 4.171248 8 H 3.689563 4.520458 3.661271 3.418470 4.937976 9 H 3.060710 3.518857 2.969050 3.327817 4.084765 10 C 3.540719 3.804738 4.020889 3.314558 3.820487 11 H 4.168452 4.527631 4.717582 3.681514 4.400847 12 C 3.804749 3.540683 4.448137 3.820542 3.314524 13 C 3.804607 3.234528 4.332669 4.171269 3.151198 14 H 4.527654 4.168395 5.299375 4.400936 3.681448 15 H 4.520425 3.689522 5.111900 4.938011 3.418517 16 H 3.518811 3.060719 3.799819 4.084740 3.327891 6 7 8 9 10 6 H 0.000000 7 C 4.332735 0.000000 8 H 5.111991 1.073082 0.000000 9 H 3.799920 1.071893 1.821030 0.000000 10 C 4.448131 1.320786 2.089200 2.102037 0.000000 11 H 5.299356 2.063838 2.391334 3.038584 1.075261 12 C 4.020816 2.499480 3.466914 2.793005 1.475250 13 C 3.359318 3.052313 4.121803 2.854297 2.499480 14 H 4.717470 3.392916 4.248208 3.831525 2.159040 15 H 3.661143 4.121803 5.188772 3.900318 3.466913 16 H 2.969040 2.854297 3.900318 2.292706 2.793004 11 12 13 14 15 11 H 0.000000 12 C 2.159040 0.000000 13 C 3.392916 1.320786 0.000000 14 H 2.376052 1.075261 2.063838 0.000000 15 H 4.248208 2.089200 1.073082 2.391334 0.000000 16 H 3.831525 2.102037 1.071893 3.038584 1.821030 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): 3.9951075 2.2398664 1.6408027 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 208.4592580285 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) = -231.651407136 A.U. after 9 cycles Convg = 0.2013D-08 -V/T = 2.0020 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 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= 2.56D+01 3.18D+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= 6.95D-01 2.59D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.07D-03 2.21D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.20D-05 1.53D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.05D-07 9.04D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.45D-10 4.69D-06. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.76D-12 2.62D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.31D-15 1.17D-08. Inverted reduced A of dimension 318 with in-core refinement. Isotropic polarizability for W= 0.000000 53.38 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 -0.002988270 -0.000034762 -0.000480493 2 6 -0.002988236 0.000033557 -0.000480473 3 1 -0.000354914 0.000015231 -0.000126634 4 1 -0.000147221 0.000015386 0.000048791 5 1 -0.000147210 -0.000015446 0.000048797 6 1 -0.000354902 -0.000015373 -0.000126627 7 6 0.001593361 -0.000034684 0.000270002 8 1 0.000147530 -0.000002235 0.000029398 9 1 0.000123662 -0.000005444 0.000015713 10 6 0.001492905 -0.000014941 0.000220402 11 1 0.000132819 0.000000142 0.000022773 12 6 0.001492993 0.000015528 0.000220441 13 6 0.001593439 0.000035342 0.000270014 14 1 0.000132839 -0.000000093 0.000022784 15 1 0.000147551 0.000002294 0.000029405 16 1 0.000123654 0.000005498 0.000015706 ------------------------------------------------------------------- Cartesian Forces: Max 0.002988270 RMS 0.000771237 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: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26465 NET REACTION COORDINATE UP TO THIS POINT = 7.67415 # 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 -2.151131 -0.657776 -0.380038 2 6 0 -2.151357 0.656970 -0.380088 3 1 0 -2.551639 -1.226815 0.438091 4 1 0 -1.744621 -1.223900 -1.194720 5 1 0 -1.745040 1.223172 -1.194812 6 1 0 -2.552060 1.225933 0.437998 7 6 0 0.832149 -1.526230 0.624167 8 1 0 0.887003 -2.594421 0.537935 9 1 0 0.279244 -1.146651 1.460409 10 6 0 1.418238 -0.737480 -0.258312 11 1 0 1.956326 -1.187619 -1.073181 12 6 0 1.417944 0.738040 -0.258278 13 6 0 0.831539 1.526515 0.624237 14 1 0 1.955853 1.188431 -1.073126 15 1 0 0.885967 2.594732 0.538054 16 1 0 0.278785 1.146677 1.460460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314745 0.000000 3 H 1.074033 2.092435 0.000000 4 H 1.072126 2.089672 1.821362 0.000000 5 H 2.089672 1.072126 3.052770 2.447072 0.000000 6 H 2.092435 1.074033 2.452748 3.052770 1.821361 7 C 3.265364 3.830952 3.402101 3.168517 4.184471 8 H 3.718001 4.543780 3.701969 3.435967 4.950160 9 H 3.087551 3.542358 3.010890 3.339418 4.094385 10 C 3.572333 3.834231 4.060092 3.334238 3.837645 11 H 4.199094 4.555869 4.754706 3.703120 4.418917 12 C 3.834243 3.572298 4.483656 3.837701 3.334204 13 C 3.830929 3.265339 4.365932 4.184494 3.168551 14 H 4.555894 4.199038 5.332417 4.419008 3.703056 15 H 4.543750 3.717962 5.141142 4.950197 3.436015 16 H 3.542312 3.087558 3.832754 4.094361 3.339490 6 7 8 9 10 6 H 0.000000 7 C 4.365996 0.000000 8 H 5.141230 1.073069 0.000000 9 H 3.832853 1.071953 1.821089 0.000000 10 C 4.483648 1.320756 2.089126 2.102078 0.000000 11 H 5.332395 2.063837 2.391283 3.038644 1.075256 12 C 4.060020 2.499757 3.467153 2.793310 1.475520 13 C 3.402025 3.052745 4.122213 2.854826 2.499757 14 H 4.754595 3.393067 4.248285 3.831765 2.159186 15 H 3.701844 4.122213 5.189153 3.900871 3.467153 16 H 3.010879 2.854826 3.900871 2.293328 2.793310 11 12 13 14 15 11 H 0.000000 12 C 2.159186 0.000000 13 C 3.393066 1.320756 0.000000 14 H 2.376051 1.075256 2.063837 0.000000 15 H 4.248285 2.089126 1.073069 2.391283 0.000000 16 H 3.831765 2.102077 1.071953 3.038644 1.821089 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): 3.9949387 2.2016871 1.6199972 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 207.9126929477 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) = -231.651829782 A.U. after 8 cycles Convg = 0.3383D-08 -V/T = 2.0020 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 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= 2.55D+01 3.18D+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= 6.92D-01 2.59D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.07D-03 2.20D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.18D-05 1.53D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.03D-07 9.07D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.35D-10 4.63D-06. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.74D-12 2.62D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.26D-15 1.18D-08. Inverted reduced A of dimension 318 with in-core refinement. Isotropic polarizability for W= 0.000000 53.37 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002735366 -0.000042444 -0.000416770 2 6 -0.002735338 0.000041342 -0.000416752 3 1 -0.000332715 0.000019168 -0.000133419 4 1 -0.000127637 0.000019152 0.000065577 5 1 -0.000127625 -0.000019203 0.000065583 6 1 -0.000332703 -0.000019302 -0.000133411 7 6 0.001429512 -0.000023760 0.000218872 8 1 0.000131180 -0.000001512 0.000024399 9 1 0.000108460 -0.000003914 0.000009966 10 6 0.001399387 -0.000012051 0.000207769 11 1 0.000127060 -0.000000057 0.000023562 12 6 0.001399473 0.000012601 0.000207807 13 6 0.001429582 0.000024350 0.000218880 14 1 0.000127080 0.000000104 0.000023574 15 1 0.000131199 0.000001564 0.000024406 16 1 0.000108452 0.000003962 0.000009958 ------------------------------------------------------------------- Cartesian Forces: Max 0.002735366 RMS 0.000705562 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: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26465 NET REACTION COORDINATE UP TO THIS POINT = 7.93880 # 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 -2.171992 -0.657804 -0.383121 2 6 0 -2.172217 0.656990 -0.383171 3 1 0 -2.584184 -1.226744 0.429296 4 1 0 -1.753653 -1.223858 -1.191918 5 1 0 -1.754071 1.223127 -1.192009 6 1 0 -2.584604 1.225849 0.429204 7 6 0 0.842959 -1.526390 0.625726 8 1 0 0.898782 -2.594560 0.539999 9 1 0 0.288614 -1.146872 1.461110 10 6 0 1.429012 -0.737603 -0.256705 11 1 0 1.968133 -1.187635 -1.070943 12 6 0 1.428718 0.738167 -0.256670 13 6 0 0.842350 1.526680 0.625795 14 1 0 1.967661 1.188451 -1.070887 15 1 0 0.897747 2.594876 0.540118 16 1 0 0.288153 1.146902 1.461161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314794 0.000000 3 H 1.074065 2.092432 0.000000 4 H 1.072183 2.089703 1.821572 0.000000 5 H 2.089703 1.072183 3.052799 2.446985 0.000000 6 H 2.092432 1.074065 2.452593 3.052799 1.821572 7 C 3.295777 3.856982 3.445821 3.183983 4.196257 8 H 3.746041 4.566821 3.743558 3.451632 4.961070 9 H 3.113673 3.565246 3.053521 3.348931 4.102255 10 C 3.604106 3.863901 4.100683 3.352674 3.853735 11 H 4.230183 4.584557 4.793311 3.723927 4.436353 12 C 3.863915 3.604071 4.520487 3.853792 3.352640 13 C 3.856960 3.295753 4.400124 4.196281 3.184016 14 H 4.584584 4.230130 5.366843 4.436447 3.723864 15 H 4.566793 3.746004 5.171160 4.961109 3.451681 16 H 3.565201 3.113679 3.866427 4.102232 3.349000 6 7 8 9 10 6 H 0.000000 7 C 4.400185 0.000000 8 H 5.171245 1.073057 0.000000 9 H 3.866525 1.072008 1.821140 0.000000 10 C 4.520478 1.320730 2.089060 2.102117 0.000000 11 H 5.366820 2.063845 2.391251 3.038706 1.075251 12 C 4.100611 2.499991 3.467360 2.793560 1.475769 13 C 3.445745 3.053070 4.122519 2.855215 2.499991 14 H 4.793202 3.393201 4.248368 3.831963 2.159333 15 H 3.743435 4.122519 5.189436 3.901275 3.467360 16 H 3.053507 2.855215 3.901275 2.293774 2.793560 11 12 13 14 15 11 H 0.000000 12 C 2.159333 0.000000 13 C 3.393201 1.320730 0.000000 14 H 2.376086 1.075251 2.063845 0.000000 15 H 4.248368 2.089060 1.073057 2.391252 0.000000 16 H 3.831963 2.102117 1.072008 3.038706 1.821140 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): 3.9953716 2.1645737 1.5995514 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 207.3790751460 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) = -231.652217610 A.U. after 9 cycles Convg = 0.1217D-08 -V/T = 2.0021 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 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= 2.55D+01 3.17D+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= 6.88D-01 2.59D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.08D-03 2.20D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.17D-05 1.54D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.02D-07 9.09D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.25D-10 4.58D-06. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.73D-12 2.62D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.20D-15 1.21D-08. Inverted reduced A of dimension 319 with in-core refinement. Isotropic polarizability for W= 0.000000 53.37 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002502258 -0.000052441 -0.000358838 2 6 -0.002502236 0.000051434 -0.000358823 3 1 -0.000310592 0.000024178 -0.000143145 4 1 -0.000111015 0.000023987 0.000084452 5 1 -0.000111002 -0.000024030 0.000084459 6 1 -0.000310578 -0.000024304 -0.000143138 7 6 0.001280757 -0.000016205 0.000172775 8 1 0.000116766 -0.000001005 0.000019938 9 1 0.000094495 -0.000002922 0.000004594 10 6 0.001310203 -0.000009838 0.000195840 11 1 0.000121534 -0.000000126 0.000024344 12 6 0.001310288 0.000010352 0.000195879 13 6 0.001280817 0.000016734 0.000172779 14 1 0.000121554 0.000000170 0.000024356 15 1 0.000116783 0.000001052 0.000019944 16 1 0.000094486 0.000002965 0.000004584 ------------------------------------------------------------------- Cartesian Forces: Max 0.002502258 RMS 0.000645316 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: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26464 NET REACTION COORDINATE UP TO THIS POINT = 8.20344 # 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 -2.192765 -0.657833 -0.386002 2 6 0 -2.192990 0.657011 -0.386051 3 1 0 -2.618060 -1.226672 0.419753 4 1 0 -1.761249 -1.223810 -1.187977 5 1 0 -1.761667 1.223075 -1.188068 6 1 0 -2.618479 1.225764 0.419662 7 6 0 0.853499 -1.526511 0.627042 8 1 0 0.910205 -2.594663 0.541809 9 1 0 0.297441 -1.147029 1.461368 10 6 0 1.439991 -0.737716 -0.255054 11 1 0 1.980450 -1.187663 -1.068445 12 6 0 1.439698 0.738284 -0.255020 13 6 0 0.852890 1.526805 0.627112 14 1 0 1.979980 1.188484 -1.068388 15 1 0 0.909172 2.594983 0.541929 16 1 0 0.296979 1.147063 1.461418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314844 0.000000 3 H 1.074101 2.092430 0.000000 4 H 1.072241 2.089730 1.821793 0.000000 5 H 2.089730 1.072241 3.052827 2.446884 0.000000 6 H 2.092430 1.074101 2.452436 3.052827 1.821792 7 C 3.325746 3.882682 3.490644 3.197316 4.206416 8 H 3.773667 4.589567 3.786152 3.465265 4.970563 9 H 3.138983 3.587445 3.097006 3.356058 4.108141 10 C 3.635994 3.893710 4.142731 3.369654 3.868569 11 H 4.261710 4.613684 4.833482 3.743782 4.453022 12 C 3.893725 3.635959 4.558703 3.868628 3.369620 13 C 3.882662 3.325722 4.435327 4.206441 3.197348 14 H 4.613713 4.261658 5.402732 4.453118 3.743720 15 H 4.589541 3.773631 5.202051 4.970604 3.465314 16 H 3.587400 3.138987 3.900915 4.108118 3.356125 6 7 8 9 10 6 H 0.000000 7 C 4.435387 0.000000 8 H 5.202133 1.073047 0.000000 9 H 3.901011 1.072057 1.821184 0.000000 10 C 4.558692 1.320706 2.088999 2.102157 0.000000 11 H 5.402706 2.063859 2.391233 3.038771 1.075245 12 C 4.142660 2.500192 3.467541 2.793769 1.476000 13 C 3.490568 3.053316 4.122749 2.855503 2.500192 14 H 4.833375 3.393323 4.248453 3.832131 2.159478 15 H 3.786031 4.122749 5.189646 3.901569 3.467540 16 H 3.096990 2.855503 3.901569 2.294092 2.793769 11 12 13 14 15 11 H 0.000000 12 C 2.159478 0.000000 13 C 3.393323 1.320706 0.000000 14 H 2.376146 1.075245 2.063859 0.000000 15 H 4.248453 2.088999 1.073047 2.391233 0.000000 16 H 3.832131 2.102157 1.072057 3.038771 1.821184 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): 3.9964105 2.1285424 1.5794772 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 206.8588627131 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) = -231.652573743 A.U. after 9 cycles Convg = 0.1184D-08 -V/T = 2.0021 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 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= 2.55D+01 3.17D+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= 6.85D-01 2.59D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.08D-03 2.19D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.15D-05 1.55D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.01D-07 9.11D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.15D-10 4.52D-06. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.71D-12 2.63D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.27D-15 1.28D-08. Inverted reduced A of dimension 318 with in-core refinement. Isotropic polarizability for W= 0.000000 53.37 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002287696 -0.000065340 -0.000306130 2 6 -0.002287681 0.000064419 -0.000306118 3 1 -0.000288013 0.000030520 -0.000156314 4 1 -0.000097767 0.000030162 0.000106003 5 1 -0.000097753 -0.000030199 0.000106010 6 1 -0.000287998 -0.000030638 -0.000156306 7 6 0.001145644 -0.000010894 0.000131131 8 1 0.000103971 -0.000000661 0.000015966 9 1 0.000081723 -0.000002304 -0.000000432 10 6 0.001225822 -0.000008202 0.000184576 11 1 0.000116214 -0.000000098 0.000025162 12 6 0.001225906 0.000008682 0.000184616 13 6 0.001145694 0.000011367 0.000131131 14 1 0.000116234 0.000000141 0.000025175 15 1 0.000103988 0.000000702 0.000015972 16 1 0.000081712 0.000002341 -0.000000443 ------------------------------------------------------------------- Cartesian Forces: Max 0.002287696 RMS 0.000590202 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: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26464 NET REACTION COORDINATE UP TO THIS POINT = 8.46808 # 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 -2.213417 -0.657863 -0.388662 2 6 0 -2.213641 0.657032 -0.388711 3 1 0 -2.653360 -1.226599 0.409317 4 1 0 -1.767235 -1.223752 -1.182712 5 1 0 -1.767652 1.223015 -1.182803 6 1 0 -2.653778 1.225677 0.409225 7 6 0 0.863747 -1.526602 0.628101 8 1 0 0.921274 -2.594739 0.543355 9 1 0 0.305667 -1.147141 1.461144 10 6 0 1.451163 -0.737821 -0.253362 11 1 0 1.993293 -1.187699 -1.065672 12 6 0 1.450870 0.738394 -0.253327 13 6 0 0.863138 1.526900 0.628171 14 1 0 1.992826 1.188525 -1.065613 15 1 0 0.920243 2.595064 0.543476 16 1 0 0.305204 1.147179 1.461193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314894 0.000000 3 H 1.074142 2.092430 0.000000 4 H 1.072299 2.089752 1.822027 0.000000 5 H 2.089752 1.072299 3.052856 2.446767 0.000000 6 H 2.092431 1.074142 2.452276 3.052856 1.822026 7 C 3.355212 3.908002 3.536652 3.208243 4.214739 8 H 3.800846 4.611990 3.829854 3.476635 4.978472 9 H 3.163378 3.608866 3.141416 3.360471 4.111781 10 C 3.667948 3.923611 4.186305 3.384952 3.881946 11 H 4.293655 4.643231 4.875293 3.762521 4.468776 12 C 3.923627 3.667914 4.598369 3.882006 3.384918 13 C 3.907983 3.355189 4.471623 4.214765 3.208275 14 H 4.643262 4.293605 5.440154 4.468875 3.762461 15 H 4.611967 3.800812 5.233903 4.978515 3.476685 16 H 3.608821 3.163380 3.936288 4.111757 3.360535 6 7 8 9 10 6 H 0.000000 7 C 4.471681 0.000000 8 H 5.233982 1.073037 0.000000 9 H 3.936384 1.072103 1.821222 0.000000 10 C 4.598357 1.320686 2.088943 2.102198 0.000000 11 H 5.440126 2.063879 2.391224 3.038836 1.075240 12 C 4.186235 2.500367 3.467701 2.793948 1.476215 13 C 3.536577 3.053502 4.122921 2.855716 2.500367 14 H 4.875188 3.393434 4.248539 3.832276 2.159620 15 H 3.829735 4.122921 5.189803 3.901784 3.467701 16 H 3.141397 2.855716 3.901784 2.294320 2.793948 11 12 13 14 15 11 H 0.000000 12 C 2.159619 0.000000 13 C 3.393434 1.320686 0.000000 14 H 2.376223 1.075240 2.063879 0.000000 15 H 4.248539 2.088943 1.073037 2.391224 0.000000 16 H 3.832276 2.102198 1.072103 3.038836 1.821222 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): 3.9980751 2.0936163 1.5597924 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 206.3527380163 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) = -231.652901155 A.U. after 9 cycles Convg = 0.1473D-08 -V/T = 2.0021 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 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= 2.55D+01 3.17D+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= 6.81D-01 2.60D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.09D-03 2.18D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.15D-05 1.55D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.99D-07 9.13D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.05D-10 4.45D-06. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.69D-12 2.63D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.22D-15 1.28D-08. Inverted reduced A of dimension 317 with in-core refinement. Isotropic polarizability for W= 0.000000 53.37 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002090698 -0.000081823 -0.000258210 2 6 -0.002090691 0.000080983 -0.000258201 3 1 -0.000264295 0.000038511 -0.000173512 4 1 -0.000088482 0.000038003 0.000130881 5 1 -0.000088465 -0.000038035 0.000130889 6 1 -0.000264278 -0.000038621 -0.000173504 7 6 0.001023061 -0.000007076 0.000093540 8 1 0.000092598 -0.000000417 0.000012447 9 1 0.000070128 -0.000001952 -0.000005182 10 6 0.001146488 -0.000007087 0.000173960 11 1 0.000111104 0.000000005 0.000026039 12 6 0.001146574 0.000007536 0.000174003 13 6 0.001023100 0.000007498 0.000093536 14 1 0.000111126 0.000000035 0.000026054 15 1 0.000092614 0.000000453 0.000012454 16 1 0.000070116 0.000001984 -0.000005195 ------------------------------------------------------------------- Cartesian Forces: Max 0.002090698 RMS 0.000540031 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: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26464 NET REACTION COORDINATE UP TO THIS POINT = 8.73272 # 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 -2.233904 -0.657893 -0.391085 2 6 0 -2.234128 0.657053 -0.391134 3 1 0 -2.690165 -1.226525 0.397816 4 1 0 -1.771435 -1.223684 -1.175914 5 1 0 -1.771852 1.222945 -1.176004 6 1 0 -2.690583 1.225589 0.397725 7 6 0 0.873675 -1.526671 0.628886 8 1 0 0.931984 -2.594795 0.544625 9 1 0 0.313234 -1.147221 1.460402 10 6 0 1.462507 -0.737919 -0.251632 11 1 0 2.006668 -1.187740 -1.062606 12 6 0 1.462216 0.738496 -0.251596 13 6 0 0.873067 1.526973 0.628956 14 1 0 2.006204 1.188571 -1.062546 15 1 0 0.930955 2.595124 0.544747 16 1 0 0.312769 1.147262 1.460449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314946 0.000000 3 H 1.074189 2.092434 0.000000 4 H 1.072359 2.089770 1.822278 0.000000 5 H 2.089770 1.072359 3.052886 2.446629 0.000000 6 H 2.092434 1.074189 2.452114 3.052885 1.822277 7 C 3.384105 3.932878 3.583913 3.216475 4.220998 8 H 3.827531 4.634051 3.874749 3.485495 4.984620 9 H 3.186748 3.629414 3.186814 3.361823 4.112895 10 C 3.699906 3.953545 4.231454 3.398330 3.893652 11 H 4.325984 4.673167 4.918798 3.779973 4.483467 12 C 3.953563 3.699873 4.639537 3.893715 3.398296 13 C 3.932860 3.384081 4.509079 4.221026 3.216506 14 H 4.673201 4.325936 5.479163 4.483569 3.779916 15 H 4.634030 3.827499 5.266793 4.984665 3.485546 16 H 3.629367 3.186746 3.972615 4.112870 3.361883 6 7 8 9 10 6 H 0.000000 7 C 4.509135 0.000000 8 H 5.266869 1.073028 0.000000 9 H 3.972710 1.072145 1.821256 0.000000 10 C 4.639524 1.320668 2.088892 2.102241 0.000000 11 H 5.479132 2.063903 2.391222 3.038903 1.075235 12 C 4.231384 2.500522 3.467844 2.794106 1.476415 13 C 3.583838 3.053644 4.123052 2.855876 2.500522 14 H 4.918696 3.393538 4.248624 3.832406 2.159757 15 H 3.874633 4.123052 5.189920 3.901942 3.467844 16 H 3.186792 2.855876 3.901942 2.294483 2.794105 11 12 13 14 15 11 H 0.000000 12 C 2.159757 0.000000 13 C 3.393538 1.320668 0.000000 14 H 2.376310 1.075235 2.063903 0.000000 15 H 4.248624 2.088892 1.073028 2.391222 0.000000 16 H 3.832406 2.102241 1.072145 3.038903 1.821255 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): 4.0003963 2.0598259 1.5405208 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 205.8616001126 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) = -231.653202712 A.U. after 9 cycles Convg = 0.1911D-08 -V/T = 2.0021 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 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= 2.55D+01 3.17D+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= 6.78D-01 2.60D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.10D-03 2.17D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.14D-05 1.56D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.98D-07 9.16D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.96D-10 4.39D-06. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.68D-12 2.62D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.18D-15 1.28D-08. Inverted reduced A of dimension 316 with in-core refinement. Isotropic polarizability for W= 0.000000 53.37 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001910480 -0.000102636 -0.000214764 2 6 -0.001910483 0.000101869 -0.000214760 3 1 -0.000238622 0.000048490 -0.000195314 4 1 -0.000083912 0.000047866 0.000159717 5 1 -0.000083893 -0.000047894 0.000159725 6 1 -0.000238603 -0.000048591 -0.000195306 7 6 0.000912195 -0.000004234 0.000059667 8 1 0.000082480 -0.000000242 0.000009343 9 1 0.000059707 -0.000001799 -0.000009684 10 6 0.001072364 -0.000006444 0.000164003 11 1 0.000106179 0.000000174 0.000026999 12 6 0.001072455 0.000006864 0.000164051 13 6 0.000912222 0.000004611 0.000059658 14 1 0.000106202 -0.000000136 0.000027016 15 1 0.000082496 0.000000274 0.000009350 16 1 0.000059692 0.000001828 -0.000009701 ------------------------------------------------------------------- Cartesian Forces: Max 0.001910483 RMS 0.000494725 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: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26463 NET REACTION COORDINATE UP TO THIS POINT = 8.99735 # 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 -2.254179 -0.657923 -0.393253 2 6 0 -2.254402 0.657075 -0.393302 3 1 0 -2.728530 -1.226450 0.385057 4 1 0 -1.773688 -1.223604 -1.167348 5 1 0 -1.774104 1.222864 -1.167438 6 1 0 -2.728947 1.225499 0.384966 7 6 0 0.883254 -1.526723 0.629383 8 1 0 0.942323 -2.594837 0.545611 9 1 0 0.320088 -1.147279 1.459108 10 6 0 1.474000 -0.738010 -0.249866 11 1 0 2.020573 -1.187784 -1.059237 12 6 0 1.473710 0.738592 -0.249830 13 6 0 0.882646 1.527029 0.629452 14 1 0 2.020112 1.188620 -1.059175 15 1 0 0.941296 2.595170 0.545733 16 1 0 0.319621 1.147323 1.459153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314998 0.000000 3 H 1.074243 2.092440 0.000000 4 H 1.072423 2.089782 1.822551 0.000000 5 H 2.089782 1.072423 3.052917 2.446468 0.000000 6 H 2.092440 1.074243 2.451949 3.052917 1.822550 7 C 3.412343 3.957240 3.632471 3.221718 4.224967 8 H 3.853664 4.655700 3.920895 3.491593 4.988823 9 H 3.208981 3.648988 3.233253 3.359761 4.111200 10 C 3.731795 3.983444 4.278196 3.409553 3.903479 11 H 4.358645 4.703444 4.964016 3.795970 4.496943 12 C 3.983463 3.731762 4.682231 3.903543 3.409519 13 C 3.957223 3.412319 4.547744 4.224996 3.221747 14 H 4.703480 4.358600 5.519779 4.497048 3.795915 15 H 4.655681 3.853633 5.300776 4.988870 3.491645 16 H 3.648940 3.208976 4.009951 4.111174 3.359818 6 7 8 9 10 6 H 0.000000 7 C 4.547798 0.000000 8 H 5.300849 1.073021 0.000000 9 H 4.010046 1.072184 1.821285 0.000000 10 C 4.682216 1.320654 2.088844 2.102286 0.000000 11 H 5.519746 2.063931 2.391225 3.038972 1.075230 12 C 4.278127 2.500661 3.467974 2.794248 1.476602 13 C 3.632396 3.053753 4.123151 2.855998 2.500661 14 H 4.963916 3.393635 4.248707 3.832526 2.159889 15 H 3.920782 4.123151 5.190008 3.902061 3.467974 16 H 3.233227 2.855998 3.902061 2.294602 2.794248 11 12 13 14 15 11 H 0.000000 12 C 2.159889 0.000000 13 C 3.393635 1.320654 0.000000 14 H 2.376404 1.075230 2.063931 0.000000 15 H 4.248707 2.088844 1.073021 2.391225 0.000000 16 H 3.832525 2.102286 1.072184 3.038972 1.821285 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): 4.0034114 2.0272091 1.5216917 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 205.3865380429 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) = -231.653481198 A.U. after 9 cycles Convg = 0.2381D-08 -V/T = 2.0021 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 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= 2.55D+01 3.17D+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= 6.75D-01 2.60D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.11D-03 2.17D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.13D-05 1.57D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.97D-07 9.19D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.86D-10 4.32D-06. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.66D-12 2.62D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.12D-15 1.29D-08. Inverted reduced A of dimension 316 with in-core refinement. Isotropic polarizability for W= 0.000000 53.38 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 -0.001746406 -0.000128511 -0.000175584 2 6 -0.001746421 0.000127811 -0.000175584 3 1 -0.000210041 0.000060792 -0.000222195 4 1 -0.000084971 0.000060100 0.000193020 5 1 -0.000084948 -0.000060126 0.000193030 6 1 -0.000210018 -0.000060884 -0.000222186 7 6 0.000812461 -0.000002031 0.000029287 8 1 0.000073498 -0.000000116 0.000006621 9 1 0.000050472 -0.000001801 -0.000013950 10 6 0.001003498 -0.000006232 0.000154719 11 1 0.000101406 0.000000401 0.000028048 12 6 0.001003596 0.000006625 0.000154774 13 6 0.000812475 0.000002366 0.000029272 14 1 0.000101431 -0.000000366 0.000028069 15 1 0.000073514 0.000000145 0.000006629 16 1 0.000050454 0.000001827 -0.000013971 ------------------------------------------------------------------- Cartesian Forces: Max 0.001746421 RMS 0.000454322 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: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26462 NET REACTION COORDINATE UP TO THIS POINT = 9.26198 # 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 -2.274183 -0.657953 -0.395149 2 6 0 -2.274406 0.657097 -0.395198 3 1 0 -2.768465 -1.226374 0.370824 4 1 0 -1.773860 -1.223510 -1.156766 5 1 0 -1.774276 1.222769 -1.156856 6 1 0 -2.768882 1.225407 0.370734 7 6 0 0.892457 -1.526765 0.629579 8 1 0 0.952276 -2.594869 0.546305 9 1 0 0.326188 -1.147324 1.457240 10 6 0 1.485611 -0.738097 -0.248070 11 1 0 2.034983 -1.187829 -1.055560 12 6 0 1.485322 0.738683 -0.248034 13 6 0 0.891849 1.527075 0.629649 14 1 0 2.034526 1.188670 -1.055495 15 1 0 0.951251 2.595207 0.546429 16 1 0 0.325718 1.147371 1.457282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315050 0.000000 3 H 1.074306 2.092450 0.000000 4 H 1.072491 2.089789 1.822849 0.000000 5 H 2.089789 1.072491 3.052952 2.446279 0.000000 6 H 2.092450 1.074306 2.451780 3.052952 1.822849 7 C 3.439841 3.981010 3.682328 3.223700 4.226435 8 H 3.879177 4.676878 3.968310 3.494695 4.990912 9 H 3.229978 3.667499 3.280766 3.353958 4.106432 10 C 3.763522 4.013221 4.326500 3.418407 3.911233 11 H 4.391562 4.733990 5.010905 3.810355 4.509068 12 C 4.013241 3.763491 4.726429 3.911299 3.418373 13 C 3.980994 3.439817 4.587632 4.226465 3.223728 14 H 4.734030 4.391521 5.561973 4.509177 3.810303 15 H 4.676862 3.879149 5.335879 4.990962 3.494748 16 H 3.667448 3.229968 4.048336 4.106404 3.354009 6 7 8 9 10 6 H 0.000000 7 C 4.587685 0.000000 8 H 5.335949 1.073014 0.000000 9 H 4.048432 1.072221 1.821311 0.000000 10 C 4.726412 1.320643 2.088799 2.102334 0.000000 11 H 5.561936 2.063962 2.391232 3.039043 1.075225 12 C 4.326433 2.500789 3.468095 2.794382 1.476780 13 C 3.682253 3.053840 4.123229 2.856096 2.500789 14 H 5.010809 3.393727 4.248788 3.832639 2.160017 15 H 3.968200 4.123229 5.190076 3.902155 3.468095 16 H 3.280735 2.856096 3.902155 2.294695 2.794381 11 12 13 14 15 11 H 0.000000 12 C 2.160017 0.000000 13 C 3.393727 1.320643 0.000000 14 H 2.376499 1.075225 2.063962 0.000000 15 H 4.248788 2.088799 1.073014 2.391232 0.000000 16 H 3.832639 2.102334 1.072221 3.039043 1.821311 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): 4.0071576 1.9958084 1.5033391 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 204.9287662780 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) = -231.653739324 A.U. after 9 cycles Convg = 0.2846D-08 -V/T = 2.0021 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 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= 2.55D+01 3.17D+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= 6.72D-01 2.59D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.13D-03 2.17D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.13D-05 1.57D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.96D-07 9.23D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.77D-10 4.24D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.64D-12 2.61D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.07D-15 1.29D-08. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 53.40 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 -0.001597915 -0.000160028 -0.000140546 2 6 -0.001597945 0.000159388 -0.000140551 3 1 -0.000177518 0.000075680 -0.000254350 4 1 -0.000092662 0.000074989 0.000231010 5 1 -0.000092635 -0.000075014 0.000231020 6 1 -0.000177491 -0.000075763 -0.000254340 7 6 0.000723444 -0.000000250 0.000002289 8 1 0.000065561 -0.000000026 0.000004254 9 1 0.000042442 -0.000001927 -0.000017954 10 6 0.000939825 -0.000006402 0.000146098 11 1 0.000096746 0.000000679 0.000029167 12 6 0.000939933 0.000006771 0.000146163 13 6 0.000723443 0.000000547 0.000002267 14 1 0.000096773 -0.000000647 0.000029194 15 1 0.000065577 0.000000052 0.000004263 16 1 0.000042421 0.000001951 -0.000017982 ------------------------------------------------------------------- Cartesian Forces: Max 0.001597945 RMS 0.000418975 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: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26462 NET REACTION COORDINATE UP TO THIS POINT = 9.52659 # 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 -2.293855 -0.657983 -0.396762 2 6 0 -2.294079 0.657120 -0.396811 3 1 0 -2.809920 -1.226296 0.354892 4 1 0 -1.771875 -1.223400 -1.143916 5 1 0 -1.772290 1.222659 -1.144005 6 1 0 -2.810336 1.225313 0.354802 7 6 0 0.901258 -1.526800 0.629471 8 1 0 0.961829 -2.594896 0.546706 9 1 0 0.331514 -1.147363 1.454790 10 6 0 1.497297 -0.738178 -0.246253 11 1 0 2.049853 -1.187873 -1.051581 12 6 0 1.497010 0.738769 -0.246215 13 6 0 0.900650 1.527113 0.629540 14 1 0 2.049402 1.188720 -1.051513 15 1 0 0.960807 2.595237 0.546831 16 1 0 0.331040 1.147413 1.454829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315103 0.000000 3 H 1.074377 2.092463 0.000000 4 H 1.072566 2.089789 1.823175 0.000000 5 H 2.089789 1.072566 3.052990 2.446059 0.000000 6 H 2.092464 1.074377 2.451609 3.052990 1.823175 7 C 3.466519 4.004115 3.733435 3.222203 4.225234 8 H 3.904004 4.697527 4.016957 3.494616 4.990755 9 H 3.249662 3.684878 3.329356 3.344144 4.098382 10 C 3.794987 4.042779 4.376272 3.424723 3.916765 11 H 4.424633 4.764710 5.059351 3.823008 4.519733 12 C 4.042801 3.794957 4.772049 3.916833 3.424689 13 C 4.004099 3.466494 4.628717 4.225265 3.222230 14 H 4.764755 4.424597 5.605647 4.519847 3.822961 15 H 4.697514 3.903977 5.372089 4.990808 3.494670 16 H 3.684823 3.249647 4.087784 4.098350 3.344188 6 7 8 9 10 6 H 0.000000 7 C 4.628769 0.000000 8 H 5.372155 1.073009 0.000000 9 H 4.087883 1.072255 1.821335 0.000000 10 C 4.772030 1.320636 2.088758 2.102386 0.000000 11 H 5.605605 2.063996 2.391241 3.039115 1.075219 12 C 4.376205 2.500909 3.468208 2.794511 1.476947 13 C 3.733361 3.053913 4.123296 2.856182 2.500909 14 H 5.059260 3.393816 4.248867 3.832750 2.160139 15 H 4.016850 4.123295 5.190134 3.902237 3.468208 16 H 3.329319 2.856182 3.902237 2.294776 2.794511 11 12 13 14 15 11 H 0.000000 12 C 2.160139 0.000000 13 C 3.393816 1.320636 0.000000 14 H 2.376593 1.075219 2.063996 0.000000 15 H 4.248867 2.088758 1.073009 2.391241 0.000000 16 H 3.832750 2.102386 1.072255 3.039115 1.821335 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): 4.0116643 1.9656651 1.4854989 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 204.4895103551 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) = -231.653979705 A.U. after 9 cycles Convg = 0.3300D-08 -V/T = 2.0021 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 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= 2.55D+01 3.16D+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= 6.69D-01 2.59D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.14D-03 2.18D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.12D-05 1.57D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.95D-07 9.26D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.67D-10 4.16D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.63D-12 2.60D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.02D-15 1.31D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 53.42 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 -0.001464447 -0.000197417 -0.000109591 2 6 -0.001464495 0.000196833 -0.000109601 3 1 -0.000140059 0.000093259 -0.000291481 4 1 -0.000107943 0.000092649 0.000273383 5 1 -0.000107910 -0.000092676 0.000273393 6 1 -0.000140027 -0.000093332 -0.000291471 7 6 0.000644831 0.000001231 -0.000021329 8 1 0.000058597 0.000000036 0.000002223 9 1 0.000035634 -0.000002147 -0.000021630 10 6 0.000881156 -0.000006880 0.000138092 11 1 0.000092158 0.000000997 0.000030300 12 6 0.000881281 0.000007227 0.000138171 13 6 0.000644812 -0.000000968 -0.000021360 14 1 0.000092190 -0.000000968 0.000030335 15 1 0.000058614 -0.000000014 0.000002234 16 1 0.000035609 0.000002169 -0.000021667 ------------------------------------------------------------------- Cartesian Forces: Max 0.001464495 RMS 0.000388926 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: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26461 NET REACTION COORDINATE UP TO THIS POINT = 9.79121 # 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 -2.313138 -0.658014 -0.398089 2 6 0 -2.313361 0.657142 -0.398137 3 1 0 -2.852765 -1.226218 0.337032 4 1 0 -1.767736 -1.223271 -1.128563 5 1 0 -1.768151 1.222532 -1.128652 6 1 0 -2.853181 1.225218 0.336942 7 6 0 0.909645 -1.526832 0.629064 8 1 0 0.970974 -2.594921 0.546820 9 1 0 0.336077 -1.147404 1.451776 10 6 0 1.509011 -0.738256 -0.244423 11 1 0 2.065108 -1.187916 -1.047322 12 6 0 1.508725 0.738851 -0.244384 13 6 0 0.909036 1.527149 0.629132 14 1 0 2.064663 1.188768 -1.047248 15 1 0 0.969955 2.595266 0.546947 16 1 0 0.335596 1.147455 1.451810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315156 0.000000 3 H 1.074456 2.092481 0.000000 4 H 1.072647 2.089781 1.823530 0.000000 5 H 2.089781 1.072647 3.053030 2.445803 0.000000 6 H 2.092481 1.074456 2.451436 3.053030 1.823530 7 C 3.492308 4.026494 3.785681 3.217106 4.221274 8 H 3.928085 4.717596 4.066735 3.491255 4.988282 9 H 3.268003 3.701093 3.378991 3.330155 4.086928 10 C 3.826078 4.072013 4.427334 3.428413 3.919992 11 H 4.457728 4.795484 5.109146 3.833868 4.528879 12 C 4.072038 3.826050 4.818935 3.920063 3.428381 13 C 4.026478 3.492283 4.670921 4.221305 3.217131 14 H 4.795535 4.457698 5.650619 4.528999 3.833827 15 H 4.717586 3.928062 5.409343 4.988337 3.491311 16 H 3.701032 3.267979 4.128281 4.086891 3.330191 6 7 8 9 10 6 H 0.000000 7 C 4.670971 0.000000 8 H 5.409405 1.073005 0.000000 9 H 4.128384 1.072288 1.821358 0.000000 10 C 4.818914 1.320632 2.088721 2.102442 0.000000 11 H 5.650572 2.064032 2.391251 3.039190 1.075214 12 C 4.427269 2.501025 3.468316 2.794641 1.477107 13 C 3.785606 3.053981 4.123357 2.856266 2.501025 14 H 5.109061 3.393902 4.248943 3.832862 2.160255 15 H 4.066632 4.123357 5.190187 3.902319 3.468316 16 H 3.378946 2.856266 3.902319 2.294859 2.794641 11 12 13 14 15 11 H 0.000000 12 C 2.160255 0.000000 13 C 3.393902 1.320632 0.000000 14 H 2.376684 1.075214 2.064032 0.000000 15 H 4.248943 2.088721 1.073005 2.391251 0.000000 16 H 3.832862 2.102442 1.072287 3.039190 1.821358 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): 4.0169444 1.9368116 1.4682048 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 204.0698356099 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) = -231.654204819 A.U. after 9 cycles Convg = 0.3736D-08 -V/T = 2.0021 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 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= 2.54D+01 3.16D+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= 6.66D-01 2.59D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.15D-03 2.18D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.12D-05 1.58D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.95D-07 9.28D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.58D-10 4.07D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.61D-12 2.59D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 4.96D-15 1.30D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 53.44 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 -0.001345365 -0.000240340 -0.000082694 2 6 -0.001345434 0.000239805 -0.000082711 3 1 -0.000096902 0.000113371 -0.000332585 4 1 -0.000131512 0.000112926 0.000319101 5 1 -0.000131474 -0.000112956 0.000319112 6 1 -0.000096863 -0.000113432 -0.000332574 7 6 0.000576349 0.000002462 -0.000041461 8 1 0.000052546 0.000000076 0.000000514 9 1 0.000030047 -0.000002426 -0.000024856 10 6 0.000827160 -0.000007558 0.000130602 11 1 0.000087606 0.000001334 0.000031344 12 6 0.000827309 0.000007887 0.000130701 13 6 0.000576308 -0.000002231 -0.000041504 14 1 0.000087643 -0.000001308 0.000031390 15 1 0.000052564 -0.000000057 0.000000528 16 1 0.000030016 0.000002448 -0.000024906 ------------------------------------------------------------------- Cartesian Forces: Max 0.001345434 RMS 0.000364439 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: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26461 NET REACTION COORDINATE UP TO THIS POINT = 10.05582 # 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 -2.331980 -0.658044 -0.399136 2 6 0 -2.332203 0.657165 -0.399184 3 1 0 -2.896786 -1.226140 0.317034 4 1 0 -1.761555 -1.223122 -1.110513 5 1 0 -1.761970 1.222385 -1.110602 6 1 0 -2.897202 1.225123 0.316944 7 6 0 0.917618 -1.526865 0.628374 8 1 0 0.979714 -2.594947 0.546664 9 1 0 0.339928 -1.147451 1.448245 10 6 0 1.520695 -0.738330 -0.242592 11 1 0 2.080643 -1.187955 -1.042820 12 6 0 1.520412 0.738930 -0.242551 13 6 0 0.917008 1.527185 0.628442 14 1 0 2.080208 1.188813 -1.042741 15 1 0 0.978699 2.595295 0.546793 16 1 0 0.339438 1.147505 1.448273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315209 0.000000 3 H 1.074542 2.092502 0.000000 4 H 1.072733 2.089763 1.823911 0.000000 5 H 2.089763 1.072733 3.053069 2.445507 0.000000 6 H 2.092502 1.074542 2.451263 3.053069 1.823910 7 C 3.517174 4.048110 3.838886 3.208420 4.214570 8 H 3.951385 4.737051 4.117477 3.484637 4.983511 9 H 3.285030 3.716170 3.429599 3.311978 4.072075 10 C 3.856690 4.100823 4.479428 3.429501 3.920935 11 H 4.490699 4.826173 5.159987 3.842956 4.536519 12 C 4.100850 3.856664 4.866855 3.921009 3.429471 13 C 4.048094 3.517147 4.714107 4.214600 3.208442 14 H 4.826232 4.490678 5.696618 4.536647 3.842924 15 H 4.737044 3.951366 5.447526 4.983569 3.484696 16 H 3.716100 3.284996 4.169777 4.072031 3.312003 6 7 8 9 10 6 H 0.000000 7 C 4.714157 0.000000 8 H 5.447585 1.073001 0.000000 9 H 4.169887 1.072319 1.821378 0.000000 10 C 4.866831 1.320633 2.088686 2.102503 0.000000 11 H 5.696565 2.064069 2.391261 3.039266 1.075207 12 C 4.479367 2.501139 3.468422 2.794775 1.477260 13 C 3.838811 3.054050 4.123420 2.856358 2.501139 14 H 5.159910 3.393987 4.249016 3.832977 2.160365 15 H 4.117379 4.123420 5.190242 3.902409 3.468421 16 H 3.429543 2.856358 3.902409 2.294956 2.794775 11 12 13 14 15 11 H 0.000000 12 C 2.160365 0.000000 13 C 3.393987 1.320633 0.000000 14 H 2.376768 1.075207 2.064069 0.000000 15 H 4.249016 2.088686 1.073001 2.391262 0.000000 16 H 3.832977 2.102503 1.072319 3.039266 1.821378 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): 4.0229847 1.9092601 1.4514828 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 203.6704296689 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) = -231.654416944 A.U. after 9 cycles Convg = 0.4140D-08 -V/T = 2.0021 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 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= 2.54D+01 3.16D+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= 6.63D-01 2.59D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.17D-03 2.19D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.12D-05 1.58D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.94D-07 9.29D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.49D-10 4.02D-06. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.60D-12 2.57D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 4.91D-15 1.30D-08. Inverted reduced A of dimension 311 with in-core refinement. Isotropic polarizability for W= 0.000000 53.47 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 -0.001239881 -0.000287724 -0.000059844 2 6 -0.001239973 0.000287234 -0.000059869 3 1 -0.000047730 0.000135527 -0.000375830 4 1 -0.000163564 0.000135311 0.000366266 5 1 -0.000163519 -0.000135348 0.000366277 6 1 -0.000047684 -0.000135575 -0.000375820 7 6 0.000517697 0.000003433 -0.000057910 8 1 0.000047352 0.000000096 -0.000000881 9 1 0.000025654 -0.000002719 -0.000027459 10 6 0.000777344 -0.000008295 0.000123469 11 1 0.000083059 0.000001660 0.000032150 12 6 0.000777527 0.000008607 0.000123597 13 6 0.000517626 -0.000003230 -0.000057968 14 1 0.000083104 -0.000001640 0.000032211 15 1 0.000047373 -0.000000080 -0.000000863 16 1 0.000025615 0.000002742 -0.000027526 ------------------------------------------------------------------- Cartesian Forces: Max 0.001239973 RMS 0.000345654 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: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26461 NET REACTION COORDINATE UP TO THIS POINT = 10.32043 # 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 -2.350349 -0.658074 -0.399921 2 6 0 -2.350572 0.657188 -0.399970 3 1 0 -2.941687 -1.226065 0.294726 4 1 0 -1.753563 -1.222950 -1.089637 5 1 0 -1.753977 1.222217 -1.089726 6 1 0 -2.942103 1.225030 0.294636 7 6 0 0.925199 -1.526902 0.627435 8 1 0 0.988068 -2.594977 0.546264 9 1 0 0.343164 -1.147511 1.444278 10 6 0 1.532291 -0.738401 -0.240774 11 1 0 2.096329 -1.187990 -1.038135 12 6 0 1.532011 0.739005 -0.240731 13 6 0 0.924588 1.527225 0.627502 14 1 0 2.095906 1.188854 -1.038047 15 1 0 0.987057 2.595329 0.546396 16 1 0 0.342662 1.147566 1.444298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315261 0.000000 3 H 1.074630 2.092525 0.000000 4 H 1.072822 2.089732 1.824311 0.000000 5 H 2.089732 1.072822 3.053104 2.445167 0.000000 6 H 2.092525 1.074630 2.451094 3.053104 1.824311 7 C 3.541121 4.068966 3.892814 3.196324 4.205268 8 H 3.973900 4.755886 4.168952 3.474934 4.976569 9 H 3.300853 3.730201 3.481075 3.289784 4.053984 10 C 3.886730 4.129121 4.532224 3.428147 3.919732 11 H 4.523392 4.856631 5.211485 3.850395 4.542754 12 C 4.129151 3.886708 4.915505 3.919809 3.428119 13 C 4.068948 3.541092 4.758091 4.205297 3.196344 14 H 4.856699 4.523381 5.743297 4.542892 3.850374 15 H 4.755883 3.973886 5.486476 4.976631 3.474997 16 H 3.730120 3.300804 4.212196 4.053929 3.289795 6 7 8 9 10 6 H 0.000000 7 C 4.758140 0.000000 8 H 5.486529 1.072999 0.000000 9 H 4.212316 1.072350 1.821397 0.000000 10 C 4.915478 1.320636 2.088655 2.102569 0.000000 11 H 5.743234 2.064105 2.391271 3.039343 1.075199 12 C 4.532166 2.501253 3.468526 2.794917 1.477407 13 C 3.892739 3.054127 4.123491 2.856465 2.501253 14 H 5.211419 3.394071 4.249085 3.833099 2.160467 15 H 4.168861 4.123491 5.190306 3.902517 3.468526 16 H 3.481006 2.856465 3.902518 2.295077 2.794916 11 12 13 14 15 11 H 0.000000 12 C 2.160467 0.000000 13 C 3.394071 1.320636 0.000000 14 H 2.376844 1.075199 2.064106 0.000000 15 H 4.249085 2.088655 1.072999 2.391271 0.000000 16 H 3.833099 2.102569 1.072350 3.039343 1.821397 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): 4.0297387 1.8829925 1.4353451 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 203.2913781922 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) = -231.654618067 A.U. after 9 cycles Convg = 0.4488D-08 -V/T = 2.0021 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 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= 2.54D+01 3.16D+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= 6.60D-01 2.58D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.18D-03 2.19D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.11D-05 1.58D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.93D-07 9.26D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.40D-10 3.97D-06. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.58D-12 2.55D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 4.87D-15 1.33D-08. Inverted reduced A of dimension 310 with in-core refinement. Isotropic polarizability for W= 0.000000 53.51 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 -0.001147003 -0.000337744 -0.000041013 2 6 -0.001147122 0.000337294 -0.000041046 3 1 0.000007134 0.000158897 -0.000418630 4 1 -0.000203577 0.000158931 0.000412192 5 1 -0.000203524 -0.000158975 0.000412201 6 1 0.000007189 -0.000158931 -0.000418621 7 6 0.000468485 0.000004091 -0.000070409 8 1 0.000042955 0.000000100 -0.000001970 9 1 0.000022399 -0.000002976 -0.000029229 10 6 0.000731044 -0.000008919 0.000116483 11 1 0.000078492 0.000001939 0.000032531 12 6 0.000731275 0.000009218 0.000116650 13 6 0.000468376 -0.000003917 -0.000070489 14 1 0.000078546 -0.000001924 0.000032615 15 1 0.000042980 -0.000000087 -0.000001946 16 1 0.000022350 0.000003003 -0.000029321 ------------------------------------------------------------------- Cartesian Forces: Max 0.001147122 RMS 0.000332392 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: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26461 NET REACTION COORDINATE UP TO THIS POINT = 10.58504 # 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 -2.368239 -0.658103 -0.400479 2 6 0 -2.368462 0.657210 -0.400527 3 1 0 -2.987105 -1.225993 0.269988 4 1 0 -1.744108 -1.222756 -1.065888 5 1 0 -1.744523 1.222026 -1.065978 6 1 0 -2.987521 1.224940 0.269897 7 6 0 0.932434 -1.526945 0.626294 8 1 0 0.996072 -2.595013 0.545660 9 1 0 0.345931 -1.147587 1.439991 10 6 0 1.543743 -0.738470 -0.238985 11 1 0 2.112014 -1.188020 -1.033344 12 6 0 1.543467 0.739078 -0.238939 13 6 0 0.931821 1.527271 0.626359 14 1 0 2.111607 1.188890 -1.033244 15 1 0 0.995068 2.595368 0.545796 16 1 0 0.345413 1.147644 1.439999 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315313 0.000000 3 H 1.074718 2.092549 0.000000 4 H 1.072913 2.089687 1.824723 0.000000 5 H 2.089688 1.072913 3.053131 2.444782 0.000000 6 H 2.092549 1.074718 2.450933 3.053131 1.824723 7 C 3.564209 4.089108 3.947190 3.181177 4.193652 8 H 3.995671 4.774130 4.220889 3.462480 4.967698 9 H 3.315666 3.743358 3.533296 3.263946 4.032982 10 C 3.916138 4.156845 4.585336 3.424656 3.916650 11 H 4.555655 4.886716 5.263186 3.856416 4.547776 12 C 4.156880 3.916121 4.964533 3.916732 3.424633 13 C 4.089089 3.564179 4.802649 4.193679 3.181194 14 H 4.886798 4.555660 5.790245 4.547928 3.856412 15 H 4.774132 3.995662 5.525990 4.967764 3.462548 16 H 3.743258 3.315596 4.255438 4.032910 3.263937 6 7 8 9 10 6 H 0.000000 7 C 4.802700 0.000000 8 H 5.526038 1.072996 0.000000 9 H 4.255573 1.072381 1.821415 0.000000 10 C 4.964502 1.320644 2.088627 2.102639 0.000000 11 H 5.790170 2.064141 2.391278 3.039420 1.075190 12 C 4.585283 2.501370 3.468631 2.795068 1.477548 13 C 3.947114 3.054216 4.123574 2.856594 2.501370 14 H 5.263134 3.394153 4.249150 3.833227 2.160563 15 H 4.220806 4.123574 5.190381 3.902650 3.468631 16 H 3.533208 2.856594 3.902650 2.295230 2.795068 11 12 13 14 15 11 H 0.000000 12 C 2.160563 0.000000 13 C 3.394153 1.320644 0.000000 14 H 2.376910 1.075190 2.064141 0.000000 15 H 4.249150 2.088627 1.072996 2.391278 0.000000 16 H 3.833227 2.102639 1.072381 3.039420 1.821416 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): 4.0371220 1.8579527 1.4197851 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 202.9319851383 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) = -231.654809798 A.U. after 9 cycles Convg = 0.4662D-08 -V/T = 2.0021 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 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= 2.54D+01 3.16D+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 2.58D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.20D-03 2.19D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.11D-05 1.58D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.93D-07 9.21D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.31D-10 3.91D-06. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.57D-12 2.53D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 4.76D-15 1.28D-08. Inverted reduced A of dimension 311 with in-core refinement. Isotropic polarizability for W= 0.000000 53.55 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 -0.001065514 -0.000387998 -0.000026146 2 6 -0.001065664 0.000387583 -0.000026190 3 1 0.000066665 0.000182395 -0.000457929 4 1 -0.000250227 0.000182627 0.000453705 5 1 -0.000250165 -0.000182678 0.000453711 6 1 0.000066729 -0.000182415 -0.000457923 7 6 0.000428201 0.000004375 -0.000078665 8 1 0.000039291 0.000000087 -0.000002755 9 1 0.000020199 -0.000003146 -0.000029949 10 6 0.000687437 -0.000009259 0.000109392 11 1 0.000073874 0.000002132 0.000032296 12 6 0.000687735 0.000009550 0.000109616 13 6 0.000428040 -0.000004228 -0.000078776 14 1 0.000073942 -0.000002124 0.000032411 15 1 0.000039321 -0.000000077 -0.000002723 16 1 0.000020137 0.000003177 -0.000030075 ------------------------------------------------------------------- Cartesian Forces: Max 0.001065664 RMS 0.000324006 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: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26462 NET REACTION COORDINATE UP TO THIS POINT = 10.84966 # 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 -2.385673 -0.658131 -0.400852 2 6 0 -2.385897 0.657231 -0.400901 3 1 0 -3.032636 -1.225928 0.242765 4 1 0 -1.733644 -1.222538 -1.039315 5 1 0 -1.734059 1.221813 -1.039405 6 1 0 -3.033053 1.224856 0.242674 7 6 0 0.939392 -1.526996 0.625013 8 1 0 1.003784 -2.595056 0.544903 9 1 0 0.348418 -1.147681 1.435530 10 6 0 1.555002 -0.738535 -0.237241 11 1 0 2.127537 -1.188044 -1.028540 12 6 0 1.554732 0.739148 -0.237191 13 6 0 0.938777 1.527325 0.625075 14 1 0 2.127154 1.188920 -1.028423 15 1 0 1.002787 2.595414 0.545045 16 1 0 0.347877 1.147739 1.435520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315362 0.000000 3 H 1.074801 2.092574 0.000000 4 H 1.073001 2.089626 1.825136 0.000000 5 H 2.089626 1.073001 3.053145 2.444351 0.000000 6 H 2.092574 1.074801 2.450784 3.053145 1.825136 7 C 3.586556 4.108637 4.001721 3.163511 4.180141 8 H 4.016784 4.791853 4.272995 3.447762 4.957248 9 H 3.329746 3.755884 3.586131 3.235033 4.009553 10 C 3.944889 4.183973 4.638360 3.419470 3.912078 11 H 4.587360 4.916305 5.314607 3.861351 4.551863 12 C 4.184013 3.944878 5.013564 3.912164 3.419453 13 C 4.108614 3.586522 4.847544 4.180164 3.163524 14 H 4.916406 4.587385 5.837023 4.552033 3.861369 15 H 4.791862 4.016783 5.565849 4.957319 3.447839 16 H 3.755759 3.329648 4.299398 4.009457 3.234996 6 7 8 9 10 6 H 0.000000 7 C 4.847597 0.000000 8 H 5.565889 1.072994 0.000000 9 H 4.299556 1.072413 1.821432 0.000000 10 C 5.013529 1.320654 2.088603 2.102714 0.000000 11 H 5.836931 2.064174 2.391282 3.039496 1.075179 12 C 4.638314 2.501489 3.468737 2.795230 1.477683 13 C 4.001643 3.054321 4.123673 2.856749 2.501489 14 H 5.314575 3.394234 4.249211 3.833362 2.160650 15 H 4.272922 4.123673 5.190471 3.902810 3.468736 16 H 3.586016 2.856750 3.902811 2.295420 2.795230 11 12 13 14 15 11 H 0.000000 12 C 2.160650 0.000000 13 C 3.394234 1.320654 0.000000 14 H 2.376964 1.075179 2.064174 0.000000 15 H 4.249211 2.088603 1.072994 2.391282 0.000000 16 H 3.833362 2.102714 1.072413 3.039496 1.821433 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): 4.0450114 1.8340443 1.4047753 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 202.5906854036 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) = -231.654993295 A.U. after 9 cycles Convg = 0.4944D-08 -V/T = 2.0021 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 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= 2.54D+01 3.16D+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= 6.55D-01 2.57D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.22D-03 2.19D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.11D-05 1.57D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.93D-07 9.12D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.22D-10 3.85D-06. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.56D-12 2.50D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 4.68D-15 1.27D-08. Inverted reduced A of dimension 311 with in-core refinement. Isotropic polarizability for W= 0.000000 53.60 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. 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 -0.000993973 -0.000435836 -0.000015162 2 6 -0.000994157 0.000435455 -0.000015220 3 1 0.000129198 0.000204829 -0.000490628 4 1 -0.000301459 0.000205109 0.000487603 5 1 -0.000301387 -0.000205169 0.000487603 6 1 0.000129272 -0.000204835 -0.000490628 7 6 0.000396169 0.000004232 -0.000082389 8 1 0.000036286 0.000000065 -0.000003240 9 1 0.000018962 -0.000003182 -0.000029439 10 6 0.000645566 -0.000009173 0.000101930 11 1 0.000069168 0.000002203 0.000031265 12 6 0.000645958 0.000009459 0.000102235 13 6 0.000395936 -0.000004113 -0.000082543 14 1 0.000069256 -0.000002206 0.000031422 15 1 0.000036323 -0.000000059 -0.000003197 16 1 0.000018881 0.000003220 -0.000029614 ------------------------------------------------------------------- Cartesian Forces: Max 0.000994157 RMS 0.000319361 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: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26462 NET REACTION COORDINATE UP TO THIS POINT = 11.11428 # 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 -2.402707 -0.658157 -0.401097 2 6 0 -2.402931 0.657251 -0.401147 3 1 0 -3.077869 -1.225871 0.213081 4 1 0 -1.722695 -1.222298 -1.010064 5 1 0 -1.723111 1.221578 -1.010156 6 1 0 -3.078287 1.224781 0.212988 7 6 0 0.946167 -1.527056 0.623663 8 1 0 1.011276 -2.595108 0.544050 9 1 0 0.350850 -1.147794 1.431065 10 6 0 1.566029 -0.738597 -0.235561 11 1 0 2.142735 -1.188063 -1.023832 12 6 0 1.565767 0.739214 -0.235504 13 6 0 0.945546 1.527388 0.623722 14 1 0 2.142383 1.188944 -1.023691 15 1 0 1.010291 2.595469 0.544200 16 1 0 0.350276 1.147854 1.431030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315408 0.000000 3 H 1.074876 2.092597 0.000000 4 H 1.073085 2.089547 1.825539 0.000000 5 H 2.089547 1.073085 3.053143 2.443876 0.000000 6 H 2.092597 1.074876 2.450652 3.053143 1.825539 7 C 3.608334 4.127698 4.056125 3.144004 4.165261 8 H 4.037371 4.809163 4.324981 3.431396 4.945657 9 H 3.343447 3.768090 3.639464 3.203787 3.984319 10 C 3.973001 4.210517 4.690896 3.413140 3.906498 11 H 4.618402 4.945301 5.365267 3.865606 4.555362 12 C 4.210565 3.972999 5.062227 3.906592 3.413134 13 C 4.127669 3.608295 4.892538 4.165277 3.144011 14 H 4.945427 4.618457 5.883194 4.555557 3.865656 15 H 4.809181 4.037382 5.605830 4.945735 3.431485 16 H 3.767928 3.343309 4.343978 3.984190 3.203710 6 7 8 9 10 6 H 0.000000 7 C 4.892595 0.000000 8 H 5.605862 1.072993 0.000000 9 H 4.344169 1.072445 1.821448 0.000000 10 C 5.062185 1.320667 2.088582 2.102794 0.000000 11 H 5.883078 2.064202 2.391282 3.039571 1.075165 12 C 4.690859 2.501610 3.468843 2.795403 1.477812 13 C 4.056045 3.054444 4.123790 2.856933 2.501610 14 H 5.365264 3.394313 4.249266 3.833505 2.160729 15 H 4.324922 4.123789 5.190577 3.903000 3.468843 16 H 3.639311 2.856933 3.903001 2.295648 2.795403 11 12 13 14 15 11 H 0.000000 12 C 2.160729 0.000000 13 C 3.394314 1.320667 0.000000 14 H 2.377006 1.075166 2.064203 0.000000 15 H 4.249267 2.088582 1.072993 2.391282 0.000000 16 H 3.833505 2.102794 1.072445 3.039571 1.821449 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): 4.0532476 1.8111342 1.3902685 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 202.2650690382 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) = -231.655169212 A.U. after 9 cycles Convg = 0.4996D-08 -V/T = 2.0021 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 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= 2.54D+01 3.15D+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= 6.53D-01 2.56D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.23D-03 2.18D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.11D-05 1.57D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.93D-07 9.02D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.14D-10 3.79D-06. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.56D-12 2.47D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 4.60D-15 1.25D-08. Inverted reduced A of dimension 311 with in-core refinement. Isotropic polarizability for W= 0.000000 53.66 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000930741 -0.000478712 -0.000007956 2 6 -0.000930965 0.000478363 -0.000008033 3 1 0.000192602 0.000225051 -0.000514009 4 1 -0.000354681 0.000225137 0.000511113 5 1 -0.000354597 -0.000225202 0.000511103 6 1 0.000192688 -0.000225045 -0.000514017 7 6 0.000371568 0.000003661 -0.000081369 8 1 0.000033854 0.000000033 -0.000003425 9 1 0.000018583 -0.000003056 -0.000027582 10 6 0.000604406 -0.000008569 0.000093832 11 1 0.000064311 0.000002134 0.000029323 12 6 0.000604933 0.000008855 0.000094251 13 6 0.000371233 -0.000003573 -0.000081584 14 1 0.000064428 -0.000002148 0.000029540 15 1 0.000033902 -0.000000031 -0.000003366 16 1 0.000018475 0.000003104 -0.000027822 ------------------------------------------------------------------- Cartesian Forces: Max 0.000930965 RMS 0.000316994 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: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26461 NET REACTION COORDINATE UP TO THIS POINT = 11.37889 # 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 -2.419422 -0.658181 -0.401276 2 6 0 -2.419648 0.657269 -0.401328 3 1 0 -3.122405 -1.225824 0.181035 4 1 0 -1.711824 -1.222039 -0.978378 5 1 0 -1.712243 1.221324 -0.978473 6 1 0 -3.122825 1.224717 0.180939 7 6 0 0.952866 -1.527125 0.622327 8 1 0 1.018639 -2.595168 0.543168 9 1 0 0.353481 -1.147926 1.426788 10 6 0 1.576796 -0.738657 -0.233961 11 1 0 2.157443 -1.188075 -1.019339 12 6 0 1.576546 0.739278 -0.233896 13 6 0 0.952238 1.527459 0.622381 14 1 0 2.157138 1.188961 -1.019163 15 1 0 1.017668 2.595531 0.543330 16 1 0 0.352859 1.147986 1.426718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315450 0.000000 3 H 1.074937 2.092619 0.000000 4 H 1.073162 2.089449 1.825922 0.000000 5 H 2.089449 1.073162 3.053122 2.443363 0.000000 6 H 2.092619 1.074937 2.450542 3.053122 1.825921 7 C 3.629760 4.146479 4.110152 3.123445 4.149619 8 H 4.057605 4.826203 4.376584 3.414091 4.933429 9 H 3.357181 3.780341 3.693204 3.171089 3.958010 10 C 4.000529 4.236529 4.742578 3.406294 3.900461 11 H 4.648708 4.973630 5.414713 3.869634 4.558656 12 C 4.236587 4.000540 5.110179 3.900563 3.406302 13 C 4.146443 3.629714 4.937415 4.149626 3.123445 14 H 4.973794 4.648805 5.928342 4.558888 3.869730 15 H 4.826232 4.057632 5.645726 4.933515 3.414197 16 H 3.780126 3.356985 4.389096 3.957831 3.170957 6 7 8 9 10 6 H 0.000000 7 C 4.937480 0.000000 8 H 5.645746 1.072991 0.000000 9 H 4.389337 1.072479 1.821463 0.000000 10 C 5.110128 1.320682 2.088565 2.102876 0.000000 11 H 5.928192 2.064226 2.391279 3.039643 1.075150 12 C 4.742554 2.501734 3.468950 2.795585 1.477934 13 C 4.110068 3.054583 4.123922 2.857143 2.501734 14 H 5.414751 3.394390 4.249317 3.833654 2.160798 15 H 4.376544 4.123922 5.190699 3.903219 3.468950 16 H 3.692998 2.857144 3.903220 2.295913 2.795585 11 12 13 14 15 11 H 0.000000 12 C 2.160799 0.000000 13 C 3.394391 1.320682 0.000000 14 H 2.377036 1.075150 2.064227 0.000000 15 H 4.249317 2.088565 1.072991 2.391279 0.000000 16 H 3.833654 2.102876 1.072479 3.039644 1.821464 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): 4.0616396 1.7890608 1.3762006 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 201.9520024308 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) = -231.655337694 A.U. after 9 cycles Convg = 0.4908D-08 -V/T = 2.0021 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 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= 2.54D+01 3.15D+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= 6.50D-01 2.56D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.25D-03 2.18D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.11D-05 1.56D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.93D-07 8.90D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.07D-10 3.74D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.55D-12 2.44D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 4.51D-15 1.24D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 53.73 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 -0.000874027 -0.000514423 -0.000004402 2 6 -0.000874301 0.000514106 -0.000004508 3 1 0.000254449 0.000242062 -0.000526019 4 1 -0.000406978 0.000241635 0.000522215 5 1 -0.000406880 -0.000241701 0.000522187 6 1 0.000254550 -0.000242049 -0.000526040 7 6 0.000353404 0.000002701 -0.000075487 8 1 0.000031907 0.000000001 -0.000003313 9 1 0.000018968 -0.000002760 -0.000024365 10 6 0.000562927 -0.000007424 0.000084867 11 1 0.000059229 0.000001918 0.000026415 12 6 0.000563647 0.000007715 0.000085451 13 6 0.000352926 -0.000002650 -0.000075791 14 1 0.000059389 -0.000001947 0.000026715 15 1 0.000031971 -0.000000004 -0.000003231 16 1 0.000018818 0.000002820 -0.000024693 ------------------------------------------------------------------- Cartesian Forces: Max 0.000874301 RMS 0.000315349 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: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26461 NET REACTION COORDINATE UP TO THIS POINT = 11.64350 # 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 -2.435923 -0.658202 -0.401459 2 6 0 -2.436150 0.657284 -0.401513 3 1 0 -3.165880 -1.225791 0.146806 4 1 0 -1.701602 -1.221765 -0.944591 5 1 0 -1.702023 1.221056 -0.944691 6 1 0 -3.166303 1.224666 0.146705 7 6 0 0.959614 -1.527201 0.621095 8 1 0 1.025972 -2.595235 0.542329 9 1 0 0.356586 -1.148073 1.422910 10 6 0 1.587281 -0.738712 -0.232463 11 1 0 2.171500 -1.188081 -1.015192 12 6 0 1.587048 0.739337 -0.232385 13 6 0 0.958975 1.527537 0.621142 14 1 0 2.171262 1.188973 -1.014965 15 1 0 1.025022 2.595600 0.542508 16 1 0 0.355895 1.148134 1.422787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315487 0.000000 3 H 1.074983 2.092638 0.000000 4 H 1.073230 2.089335 1.826273 0.000000 5 H 2.089335 1.073230 3.053081 2.442820 0.000000 6 H 2.092638 1.074983 2.450458 3.053081 1.826273 7 C 3.651089 4.165203 4.163593 3.102698 4.133874 8 H 4.077688 4.843139 4.427577 3.396617 4.921103 9 H 3.371410 3.793048 3.747300 3.137934 3.931435 10 C 4.027556 4.262086 4.793082 3.399590 3.894545 11 H 4.678225 5.001241 5.462535 3.873892 4.562137 12 C 4.262158 4.027587 5.157115 3.894659 3.399620 13 C 4.165153 3.651032 4.981992 4.133866 3.102688 14 H 5.001460 4.678382 5.972092 4.562420 3.874055 15 H 4.843185 4.077739 5.685356 4.921201 3.396750 16 H 3.792752 3.371130 4.434698 3.931182 3.137722 6 7 8 9 10 6 H 0.000000 7 C 4.982069 0.000000 8 H 5.685361 1.072988 0.000000 9 H 4.435013 1.072515 1.821477 0.000000 10 C 5.157052 1.320698 2.088551 2.102962 0.000000 11 H 5.971893 2.064244 2.391273 3.039713 1.075132 12 C 4.793078 2.501858 3.469057 2.795774 1.478049 13 C 4.163501 3.054738 4.124069 2.857376 2.501858 14 H 5.462632 3.394463 4.249362 3.833806 2.160859 15 H 4.427564 4.124069 5.190835 3.903460 3.469056 16 H 3.747015 2.857377 3.903463 2.296207 2.795774 11 12 13 14 15 11 H 0.000000 12 C 2.160859 0.000000 13 C 3.394464 1.320698 0.000000 14 H 2.377054 1.075133 2.064245 0.000000 15 H 4.249363 2.088551 1.072988 2.391273 0.000000 16 H 3.833806 2.102962 1.072515 3.039714 1.821477 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): 4.0699687 1.7676450 1.3624973 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 201.6478094529 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) = -231.655498421 A.U. after 9 cycles Convg = 0.4659D-08 -V/T = 2.0022 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 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= 2.54D+01 3.15D+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= 6.48D-01 2.55D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.27D-03 2.17D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.11D-05 1.56D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.93D-07 8.79D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.01D-10 3.69D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.56D-12 2.40D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 4.45D-15 1.23D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 53.79 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 -0.000821937 -0.000541184 -0.000004340 2 6 -0.000822276 0.000540901 -0.000004489 3 1 0.000312118 0.000255032 -0.000525392 4 1 -0.000455276 0.000253746 0.000519786 5 1 -0.000455156 -0.000253802 0.000519731 6 1 0.000312241 -0.000255021 -0.000525435 7 6 0.000340542 0.000001445 -0.000064800 8 1 0.000030349 -0.000000027 -0.000002909 9 1 0.000020019 -0.000002311 -0.000019889 10 6 0.000520190 -0.000005785 0.000074855 11 1 0.000053837 0.000001569 0.000022576 12 6 0.000521194 0.000006087 0.000075683 13 6 0.000339854 -0.000001439 -0.000065234 14 1 0.000054065 -0.000001616 0.000022990 15 1 0.000030437 0.000000018 -0.000002796 16 1 0.000019800 0.000002387 -0.000020337 ------------------------------------------------------------------- Cartesian Forces: Max 0.000822276 RMS 0.000312976 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: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26459 NET REACTION COORDINATE UP TO THIS POINT = 11.90809 # 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 -2.452325 -0.658220 -0.401719 2 6 0 -2.452555 0.657297 -0.401778 3 1 0 -3.207978 -1.225772 0.110651 4 1 0 -1.692573 -1.221482 -0.909123 5 1 0 -1.692999 1.220779 -0.909232 6 1 0 -3.208405 1.224631 0.110542 7 6 0 0.966547 -1.527283 0.620064 8 1 0 1.033384 -2.595306 0.541609 9 1 0 0.360460 -1.148231 1.419658 10 6 0 1.597465 -0.738763 -0.231091 11 1 0 2.184736 -1.188083 -1.011535 12 6 0 1.597256 0.739391 -0.230992 13 6 0 0.965892 1.527621 0.620100 14 1 0 2.184597 1.188980 -1.011230 15 1 0 1.032466 2.595673 0.541816 16 1 0 0.359664 1.148292 1.419456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315517 0.000000 3 H 1.075011 2.092653 0.000000 4 H 1.073288 2.089206 1.826585 0.000000 5 H 2.089206 1.073288 3.053020 2.442261 0.000000 6 H 2.092653 1.075011 2.450403 3.053020 1.826585 7 C 3.672602 4.184114 4.216286 3.082669 4.118711 8 H 4.097846 4.860162 4.477778 3.379772 4.909237 9 H 3.386633 3.806653 3.801744 3.105404 3.905461 10 C 4.054183 4.287280 4.842132 3.393684 3.889322 11 H 4.706906 5.028090 5.508364 3.878805 4.566170 12 C 4.287374 4.054242 5.202774 3.889455 3.393748 13 C 4.184044 3.672530 5.026121 4.118680 3.082646 14 H 5.028390 4.707154 6.014109 4.566530 3.879068 15 H 4.860231 4.097931 5.724570 4.909352 3.379946 16 H 3.806238 3.386228 4.480761 3.905098 3.105071 6 7 8 9 10 6 H 0.000000 7 C 5.026218 0.000000 8 H 5.724553 1.072985 0.000000 9 H 4.481189 1.072554 1.821489 0.000000 10 C 5.202693 1.320714 2.088541 2.103049 0.000000 11 H 6.013835 2.064256 2.391264 3.039780 1.075113 12 C 4.842157 2.501980 3.469160 2.795966 1.478154 13 C 4.216184 3.054904 4.124226 2.857625 2.501980 14 H 5.508549 3.394532 4.249403 3.833959 2.160910 15 H 4.477805 4.124225 5.190979 3.903718 3.469160 16 H 3.801342 2.857628 3.903722 2.296523 2.795967 11 12 13 14 15 11 H 0.000000 12 C 2.160911 0.000000 13 C 3.394534 1.320714 0.000000 14 H 2.377063 1.075114 2.064257 0.000000 15 H 4.249404 2.088541 1.072985 2.391264 0.000000 16 H 3.833960 2.103049 1.072554 3.039781 1.821490 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): 4.0779929 1.7467020 1.3490794 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 201.3484843973 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) = -231.655650695 A.U. after 9 cycles Convg = 0.4226D-08 -V/T = 2.0022 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 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= 2.54D+01 3.15D+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= 6.46D-01 2.55D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.29D-03 2.17D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.11D-05 1.55D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.93D-07 8.73D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.98D-10 3.65D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.56D-12 2.36D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 4.42D-15 1.22D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 53.87 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 -0.000772533 -0.000557580 -0.000007533 2 6 -0.000772968 0.000557336 -0.000007751 3 1 0.000362833 0.000263268 -0.000511672 4 1 -0.000496434 0.000260822 0.000503640 5 1 -0.000496278 -0.000260847 0.000503540 6 1 0.000362989 -0.000263275 -0.000511751 7 6 0.000331705 0.000000027 -0.000049595 8 1 0.000029081 -0.000000043 -0.000002226 9 1 0.000021643 -0.000001757 -0.000014387 10 6 0.000475438 -0.000003769 0.000063700 11 1 0.000048047 0.000001121 0.000017931 12 6 0.000476867 0.000004088 0.000064892 13 6 0.000330708 -0.000000077 -0.000050227 14 1 0.000048388 -0.000001188 0.000018505 15 1 0.000029205 0.000000027 -0.000002066 16 1 0.000021308 0.000001847 -0.000014997 ------------------------------------------------------------------- Cartesian Forces: Max 0.000772968 RMS 0.000308632 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 NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.451853 -0.658221 -0.401612 2 6 0 -2.452082 0.657297 -0.401670 3 1 0 -3.207804 -1.225760 0.108450 4 1 0 -1.691827 -1.221452 -0.906763 5 1 0 -1.692253 1.220749 -0.906872 6 1 0 -3.208231 1.224618 0.108342 7 6 0 0.966386 -1.527284 0.620068 8 1 0 1.033192 -2.595307 0.541592 9 1 0 0.360507 -1.148232 1.419812 10 6 0 1.597131 -0.738761 -0.231206 11 1 0 2.184222 -1.188082 -1.011775 12 6 0 1.596922 0.739390 -0.231109 13 6 0 0.965731 1.527622 0.620104 14 1 0 2.184080 1.188979 -1.011473 15 1 0 1.032273 2.595674 0.541797 16 1 0 0.359715 1.148294 1.419613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315518 0.000000 3 H 1.074116 2.092186 0.000000 4 H 1.072402 2.088733 1.824517 0.000000 5 H 2.088733 1.072402 3.051750 2.442201 0.000000 6 H 2.092186 1.074116 2.450378 3.051750 1.824517 7 C 3.671983 4.183571 4.216222 3.080722 4.117232 8 H 4.097252 4.859662 4.477647 3.378009 4.907992 9 H 3.386305 3.806362 3.802437 3.103287 3.903762 10 C 4.053368 4.286509 4.841480 3.392140 3.887963 11 H 4.705979 5.027223 5.507292 3.877616 4.565144 12 C 4.286603 4.053426 5.202163 3.888095 3.392202 13 C 4.183502 3.671911 5.026061 4.117201 3.080699 14 H 5.027519 4.706223 6.013119 4.565501 3.877874 15 H 4.859731 4.097336 5.724456 4.908106 3.378181 16 H 3.805951 3.385905 4.481347 3.903402 3.102959 6 7 8 9 10 6 H 0.000000 7 C 5.026157 0.000000 8 H 5.724440 1.072985 0.000000 9 H 4.481771 1.072548 1.821483 0.000000 10 C 5.202082 1.320710 2.088542 2.103037 0.000000 11 H 6.012848 2.064242 2.391255 3.039760 1.075106 12 C 4.841505 2.501977 3.469159 2.795957 1.478151 13 C 4.216120 3.054905 4.124228 2.857625 2.501977 14 H 5.507474 3.394523 4.249397 3.833943 2.160904 15 H 4.477672 4.124227 5.190981 3.903718 3.469158 16 H 3.802039 2.857627 3.903721 2.296526 2.795957 11 12 13 14 15 11 H 0.000000 12 C 2.160905 0.000000 13 C 3.394525 1.320710 0.000000 14 H 2.377061 1.075106 2.064242 0.000000 15 H 4.249398 2.088541 1.072985 2.391255 0.000000 16 H 3.833943 2.103037 1.072548 3.039760 1.821484 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): 4.0782343 1.7473650 1.3494496 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 201.3726320509 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) = -231.655653431 A.U. after 8 cycles Convg = 0.2846D-08 -V/T = 2.0021 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000778486 -0.000000784 -0.000014590 2 6 -0.000778626 0.000000544 -0.000014857 3 1 -0.000165248 -0.000000007 -0.000151570 4 1 0.000033392 0.000001104 0.000148106 5 1 0.000033368 -0.000001079 0.000148061 6 1 -0.000165271 -0.000000057 -0.000151612 7 6 0.000336127 -0.000004034 -0.000042714 8 1 0.000029830 -0.000000297 -0.000002591 9 1 0.000017580 -0.000000666 -0.000011322 10 6 0.000475836 -0.000002307 0.000061250 11 1 0.000050770 0.000000013 0.000013291 12 6 0.000477271 0.000002484 0.000062393 13 6 0.000335152 0.000004108 -0.000043346 14 1 0.000051250 0.000000008 0.000013666 15 1 0.000029978 0.000000303 -0.000002462 16 1 0.000017076 0.000000666 -0.000011704 ------------------------------------------------------------------- Cartesian Forces: Max 0.000778626 RMS 0.000207090 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000208 Magnitude of corrector gradient = 0.0014382468 Magnitude of analytic gradient = 0.0014347640 Magnitude of difference = 0.0000076277 Angle between gradients (degrees)= 0.2707 Pt 66 Step number 2 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26450 NET REACTION COORDINATE UP TO THIS POINT = 12.17259 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.468321 -0.658237 -0.401910 2 6 0 -2.468553 0.657309 -0.401975 3 1 0 -3.249694 -1.225755 0.072289 4 1 0 -1.683129 -1.221183 -0.871372 5 1 0 -1.683561 1.220486 -0.871494 6 1 0 -3.250127 1.224598 0.072168 7 6 0 0.973532 -1.527365 0.619189 8 1 0 1.040760 -2.595379 0.540979 9 1 0 0.364963 -1.148389 1.416996 10 6 0 1.607165 -0.738812 -0.229953 11 1 0 2.196953 -1.188084 -1.008507 12 6 0 1.606990 0.739444 -0.229828 13 6 0 0.972853 1.527705 0.619210 14 1 0 2.196947 1.188986 -1.008100 15 1 0 1.039882 2.595747 0.541221 16 1 0 0.364028 1.148450 1.416689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315546 0.000000 3 H 1.075865 2.093092 0.000000 4 H 1.074164 2.089487 1.828837 0.000000 5 H 2.089487 1.074164 3.054110 2.441668 0.000000 6 H 2.093093 1.075866 2.450352 3.054111 1.828837 7 C 3.693830 4.202800 4.269157 3.061595 4.102800 8 H 4.117670 4.876927 4.528083 3.361952 4.896716 9 H 3.402376 3.820735 3.857455 3.071905 3.878814 10 C 4.079908 4.311638 4.890556 3.386759 3.883208 11 H 4.734287 5.053742 5.552973 3.882646 4.569286 12 C 4.311761 4.080004 5.247919 3.883364 3.386866 13 C 4.202702 3.693736 5.070559 4.102738 3.061555 14 H 5.054149 4.734655 6.055089 4.569748 3.883040 15 H 4.877027 4.117800 5.764047 4.896852 3.362179 16 H 3.820159 3.401804 4.528051 3.878303 3.071415 6 7 8 9 10 6 H 0.000000 7 C 5.070684 0.000000 8 H 5.764002 1.072981 0.000000 9 H 4.528632 1.072602 1.821506 0.000000 10 C 5.247813 1.320738 2.088538 2.103154 0.000000 11 H 6.054715 2.064283 2.391269 3.039873 1.075101 12 C 4.890620 2.502104 3.469266 2.796171 1.478256 13 C 4.269039 3.055071 4.124385 2.857879 2.502105 14 H 5.553275 3.394610 4.249450 3.834133 2.160963 15 H 4.528161 4.124383 5.191126 3.903979 3.469265 16 H 3.856896 2.857882 3.903984 2.296840 2.796172 11 12 13 14 15 11 H 0.000000 12 C 2.160963 0.000000 13 C 3.394612 1.320739 0.000000 14 H 2.377070 1.075102 2.064285 0.000000 15 H 4.249452 2.088537 1.072981 2.391269 0.000000 16 H 3.834134 2.103155 1.072602 3.039874 1.821508 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): 4.0856864 1.7265822 1.3361620 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 201.0503201126 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) = -231.655786485 A.U. after 9 cycles Convg = 0.4180D-08 -V/T = 2.0022 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 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= 2.54D+01 3.15D+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= 6.44D-01 2.55D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.31D-03 2.17D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.11D-05 1.54D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.94D-07 8.69D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.97D-10 3.62D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.58D-12 2.33D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 4.40D-15 1.23D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 53.97 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 -0.000726634 -0.001077636 -0.000011211 2 6 -0.000727487 0.001077433 -0.000011526 3 1 0.000920122 0.000509548 -0.000797042 4 1 -0.001048403 0.000503128 0.000781233 5 1 -0.001048019 -0.000503154 0.000781037 6 1 0.000920501 -0.000509535 -0.000797191 7 6 0.000328381 0.000002227 -0.000034056 8 1 0.000027852 0.000000099 -0.000000841 9 1 0.000030135 -0.000002622 -0.000010889 10 6 0.000429920 -0.000003704 0.000055059 11 1 0.000038308 0.000001920 0.000017566 12 6 0.000431885 0.000004184 0.000056788 13 6 0.000326965 -0.000002465 -0.000034951 14 1 0.000038657 -0.000002094 0.000018537 15 1 0.000028000 -0.000000145 -0.000000588 16 1 0.000029817 0.000002817 -0.000011925 ------------------------------------------------------------------- Cartesian Forces: Max 0.001077636 RMS 0.000487122 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: 47 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26454 NET REACTION COORDINATE UP TO THIS POINT = 12.43712 # 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 -2.485675 -0.658243 -0.402880 2 6 0 -2.485914 0.657311 -0.402960 3 1 0 -3.286289 -1.225773 0.035578 4 1 0 -1.681462 -1.220930 -0.836980 5 1 0 -1.681908 1.220239 -0.837132 6 1 0 -3.286735 1.224604 0.035429 7 6 0 0.981688 -1.527450 0.619050 8 1 0 1.049061 -2.595451 0.540895 9 1 0 0.371835 -1.148551 1.415963 10 6 0 1.617061 -0.738848 -0.228755 11 1 0 2.208305 -1.188076 -1.006192 12 6 0 1.616955 0.739484 -0.228575 13 6 0 0.980961 1.527789 0.619041 14 1 0 2.208577 1.188984 -1.005568 15 1 0 1.048267 2.595819 0.541212 16 1 0 0.370607 1.148610 1.415437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315554 0.000000 3 H 1.074858 2.092587 0.000000 4 H 1.073228 2.088853 1.826704 0.000000 5 H 2.088853 1.073228 3.052643 2.441169 0.000000 6 H 2.092588 1.074858 2.450378 3.052644 1.826705 7 C 3.717857 4.223973 4.318225 3.050630 4.094509 8 H 4.139788 4.895649 4.574562 3.353149 4.890464 9 H 3.422566 3.838796 3.910665 3.049102 3.860760 10 C 4.107220 4.337512 4.934552 3.388598 3.884758 11 H 4.762159 5.079866 5.592608 3.893585 4.578463 12 C 4.337694 4.107396 5.289028 3.884963 3.388800 13 C 4.223815 3.717719 5.111942 4.094380 3.050557 14 H 5.080499 4.762778 6.091681 4.579139 3.894255 15 H 4.895811 4.140013 5.800741 4.890644 3.353492 16 H 3.837882 3.421645 4.573248 3.859934 3.048281 6 7 8 9 10 6 H 0.000000 7 C 5.112128 0.000000 8 H 5.800642 1.072974 0.000000 9 H 4.574154 1.072639 1.821510 0.000000 10 C 5.288871 1.320744 2.088531 2.103222 0.000000 11 H 6.091098 2.064262 2.391241 3.039905 1.075074 12 C 4.934695 2.502204 3.469349 2.796338 1.478332 13 C 4.318072 3.055239 4.124543 2.858132 2.502204 14 H 5.593156 3.394651 4.249468 3.834254 2.160987 15 H 4.574744 4.124541 5.191270 3.904235 3.469348 16 H 3.909776 2.858137 3.904243 2.297161 2.796339 11 12 13 14 15 11 H 0.000000 12 C 2.160988 0.000000 13 C 3.394655 1.320745 0.000000 14 H 2.377060 1.075074 2.064263 0.000000 15 H 4.249471 2.088530 1.072974 2.391240 0.000000 16 H 3.834256 2.103222 1.072639 3.039906 1.821512 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): 4.0919263 1.7050884 1.3225449 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 200.7404899969 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) = -231.655926196 A.U. after 9 cycles Convg = 0.2697D-08 -V/T = 2.0022 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 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= 2.54D+01 3.15D+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= 6.41D-01 2.54D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.32D-03 2.16D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.11D-05 1.53D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.94D-07 8.64D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.96D-10 3.60D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.59D-12 2.32D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 4.41D-15 1.23D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 54.01 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 -0.000670144 -0.000462382 -0.000020823 2 6 -0.000670941 0.000462266 -0.000021317 3 1 0.000339254 0.000219392 -0.000399446 4 1 -0.000451436 0.000215122 0.000387619 5 1 -0.000451128 -0.000214920 0.000387314 6 1 0.000339547 -0.000219580 -0.000399693 7 6 0.000317236 -0.000001942 -0.000010165 8 1 0.000026718 -0.000000023 -0.000000353 9 1 0.000025566 -0.000000613 -0.000002640 10 6 0.000377188 0.000000579 0.000038202 11 1 0.000035122 0.000000138 0.000007357 12 6 0.000380375 -0.000000222 0.000040892 13 6 0.000314996 0.000001727 -0.000011650 14 1 0.000036003 -0.000000234 0.000008490 15 1 0.000027005 -0.000000006 -0.000000015 16 1 0.000024638 0.000000701 -0.000003772 ------------------------------------------------------------------- Cartesian Forces: Max 0.000670941 RMS 0.000260979 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 NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.484847 -0.658243 -0.402624 2 6 0 -2.485087 0.657312 -0.402703 3 1 0 -3.286521 -1.225768 0.032076 4 1 0 -1.679619 -1.220900 -0.833051 5 1 0 -1.680065 1.220211 -0.833202 6 1 0 -3.286967 1.224597 0.031928 7 6 0 0.981373 -1.527453 0.619004 8 1 0 1.048712 -2.595454 0.540820 9 1 0 0.371789 -1.148556 1.416123 10 6 0 1.616513 -0.738847 -0.228975 11 1 0 2.207523 -1.188074 -1.006586 12 6 0 1.616403 0.739483 -0.228798 13 6 0 0.980649 1.527792 0.618996 14 1 0 2.207778 1.188982 -1.005974 15 1 0 1.047913 2.595822 0.541133 16 1 0 0.370578 1.148614 1.415609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315556 0.000000 3 H 1.074117 2.092204 0.000000 4 H 1.072494 2.088458 1.824994 0.000000 5 H 2.088459 1.072494 3.051592 2.441111 0.000000 6 H 2.092205 1.074117 2.450365 3.051592 1.824994 7 C 3.716710 4.222964 4.318613 3.046853 4.091675 8 H 4.138710 4.894738 4.574835 3.349733 4.888094 9 H 3.421786 3.838102 3.912132 3.045043 3.857540 10 C 4.105826 4.336192 4.934063 3.385523 3.882064 11 H 4.760654 5.078455 5.591490 3.891152 4.576378 12 C 4.336370 4.105997 5.288566 3.882265 3.385720 13 C 4.222810 3.716575 5.112270 4.091549 3.046782 14 H 5.079075 4.761259 6.090639 4.577039 3.891805 15 H 4.894897 4.138929 5.800949 4.888269 3.350069 16 H 3.837207 3.420885 4.574519 3.856731 3.044242 6 7 8 9 10 6 H 0.000000 7 C 5.112452 0.000000 8 H 5.800852 1.072974 0.000000 9 H 4.575407 1.072639 1.821509 0.000000 10 C 5.288411 1.320745 2.088533 2.103222 0.000000 11 H 6.090067 2.064258 2.391239 3.039901 1.075071 12 C 4.934202 2.502205 3.469350 2.796340 1.478330 13 C 4.318463 3.055245 4.124549 2.858139 2.502205 14 H 5.592023 3.394649 4.249467 3.834253 2.160984 15 H 4.575012 4.124547 5.191276 3.904243 3.469350 16 H 3.911263 2.858144 3.904250 2.297171 2.796340 11 12 13 14 15 11 H 0.000000 12 C 2.160985 0.000000 13 C 3.394653 1.320745 0.000000 14 H 2.377057 1.075071 2.064259 0.000000 15 H 4.249470 2.088532 1.072974 2.391238 0.000000 16 H 3.834255 2.103221 1.072639 3.039901 1.821510 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): 4.0922797 1.7061783 1.3231631 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 200.7714525119 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) = -231.655928535 A.U. after 8 cycles Convg = 0.4200D-08 -V/T = 2.0021 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000676643 -0.000005473 -0.000030900 2 6 -0.000676964 0.000005375 -0.000031612 3 1 -0.000124315 0.000002380 -0.000141622 4 1 0.000009860 0.000003274 0.000134803 5 1 0.000009807 -0.000003245 0.000134679 6 1 -0.000124366 -0.000002422 -0.000141735 7 6 0.000325744 -0.000003352 -0.000002826 8 1 0.000027616 -0.000000244 -0.000000223 9 1 0.000024616 -0.000000554 -0.000002038 10 6 0.000377598 -0.000001538 0.000036815 11 1 0.000035139 0.000000028 0.000005742 12 6 0.000380757 0.000001682 0.000039364 13 6 0.000323519 0.000003314 -0.000004206 14 1 0.000036201 -0.000000008 0.000006578 15 1 0.000027935 0.000000239 0.000000066 16 1 0.000023495 0.000000542 -0.000002884 ------------------------------------------------------------------- Cartesian Forces: Max 0.000676964 RMS 0.000178674 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000869 Magnitude of corrector gradient = 0.0012478048 Magnitude of analytic gradient = 0.0012378878 Magnitude of difference = 0.0000238703 Angle between gradients (degrees)= 1.0010 Pt 68 Step number 2 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26417 NET REACTION COORDINATE UP TO THIS POINT = 12.70129 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.501276 -0.658250 -0.403381 2 6 0 -2.501524 0.657317 -0.403480 3 1 0 -3.325178 -1.225793 -0.007549 4 1 0 -1.674070 -1.220638 -0.795294 5 1 0 -1.674533 1.219956 -0.795485 6 1 0 -3.325641 1.224612 -0.007734 7 6 0 0.989353 -1.527538 0.618990 8 1 0 1.056787 -2.595528 0.540818 9 1 0 0.379040 -1.148718 1.415654 10 6 0 1.625610 -0.738888 -0.228140 11 1 0 2.217520 -1.188070 -1.005072 12 6 0 1.625587 0.739527 -0.227894 13 6 0 0.988568 1.527876 0.618945 14 1 0 2.218122 1.188984 -1.004190 15 1 0 1.056091 2.595894 0.541224 16 1 0 0.377463 1.148772 1.414867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315567 0.000000 3 H 1.075920 2.093149 0.000000 4 H 1.074312 2.089238 1.829407 0.000000 5 H 2.089236 1.074311 3.054040 2.440594 0.000000 6 H 2.093151 1.075921 2.450405 3.054044 1.829407 7 C 3.739705 4.243261 4.370215 3.031206 4.079921 8 H 4.159852 4.912665 4.623689 3.336630 4.878907 9 H 3.441754 3.855990 3.968965 3.018067 3.836263 10 C 4.131392 4.360433 4.979563 3.382549 3.879420 11 H 4.786415 5.102621 5.631871 3.897375 4.581549 12 C 4.360685 4.131662 5.331145 3.879681 3.382863 13 C 4.243030 3.739514 5.155928 4.079710 3.031094 14 H 5.103524 4.787335 6.128019 4.582474 3.898369 15 H 4.912901 4.160189 5.839689 4.879136 3.337110 16 H 3.854671 3.440418 4.622919 3.835062 3.016854 6 7 8 9 10 6 H 0.000000 7 C 5.156189 0.000000 8 H 5.839525 1.072968 0.000000 9 H 4.624218 1.072689 1.821521 0.000000 10 C 5.330928 1.320766 2.088533 2.103321 0.000000 11 H 6.127181 2.064269 2.391238 3.039979 1.075055 12 C 4.979802 2.502317 3.469445 2.796533 1.478415 13 C 4.370022 3.055415 4.124709 2.858396 2.502318 14 H 5.632717 3.394713 4.249504 3.834413 2.161022 15 H 4.623997 4.124705 5.191422 3.904503 3.469444 16 H 3.967684 2.858403 3.904514 2.297490 2.796534 11 12 13 14 15 11 H 0.000000 12 C 2.161023 0.000000 13 C 3.394719 1.320766 0.000000 14 H 2.377054 1.075056 2.064272 0.000000 15 H 4.249509 2.088532 1.072969 2.391237 0.000000 16 H 3.834416 2.103321 1.072689 3.039980 1.821524 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): 4.0980993 1.6860513 1.3103741 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 200.4495902524 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) = -231.656039088 A.U. after 9 cycles Convg = 0.2640D-08 -V/T = 2.0022 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 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= 2.53D+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= 6.39D-01 2.54D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.34D-03 2.16D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.13D-05 1.52D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.96D-07 8.61D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.00D-10 3.60D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.61D-12 2.30D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 4.47D-15 1.23D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 54.12 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 -0.000632357 -0.001114654 -0.000029652 2 6 -0.000634147 0.001114599 -0.000030432 3 1 0.001055628 0.000529183 -0.000689398 4 1 -0.001160090 0.000517186 0.000666453 5 1 -0.001159182 -0.000516689 0.000665894 6 1 0.001056480 -0.000529605 -0.000689832 7 6 0.000321098 -0.000002757 0.000015841 8 1 0.000026076 0.000000132 0.000001448 9 1 0.000033987 -0.000000717 0.000005279 10 6 0.000328701 0.000003554 0.000026407 11 1 0.000026131 0.000000159 0.000003354 12 6 0.000333301 -0.000003052 0.000030365 13 6 0.000317859 0.000002336 0.000013630 14 1 0.000027347 -0.000000337 0.000005077 15 1 0.000026469 -0.000000196 0.000001955 16 1 0.000032699 0.000000858 0.000003611 ------------------------------------------------------------------- Cartesian Forces: Max 0.001160090 RMS 0.000491019 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: 49 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26449 NET REACTION COORDINATE UP TO THIS POINT = 12.96578 # 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 -2.519347 -0.658243 -0.405242 2 6 0 -2.519617 0.657315 -0.405392 3 1 0 -3.357289 -1.225827 -0.043688 4 1 0 -1.678216 -1.220429 -0.763332 5 1 0 -1.678723 1.219763 -0.763627 6 1 0 -3.357792 1.224642 -0.043969 7 6 0 0.999169 -1.527607 0.620287 8 1 0 1.066254 -2.595585 0.541798 9 1 0 0.390432 -1.148845 1.418253 10 6 0 1.634492 -0.738911 -0.227516 11 1 0 2.225186 -1.188064 -1.005367 12 6 0 1.634680 0.739554 -0.227099 13 6 0 0.998233 1.527936 0.620150 14 1 0 2.226638 1.188989 -1.003823 15 1 0 1.065810 2.595940 0.542434 16 1 0 0.387955 1.148883 1.416797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315559 0.000000 3 H 1.074718 2.092546 0.000000 4 H 1.073212 2.088541 1.826802 0.000000 5 H 2.088539 1.073211 3.052344 2.440192 0.000000 6 H 2.092550 1.074720 2.450469 3.052348 1.826801 7 C 3.766625 4.267055 4.417088 3.029381 4.078524 8 H 4.184102 4.933254 4.667629 3.335645 4.878105 9 H 3.468810 3.880243 4.023507 3.007281 3.827833 10 C 4.158422 4.386082 5.018840 3.390132 3.886028 11 H 4.811596 5.126261 5.664828 3.911032 4.593100 12 C 4.386515 4.158934 5.368064 3.886432 3.390737 13 C 4.266636 3.766296 5.195619 4.078102 3.029175 14 H 5.127859 4.813287 6.159013 4.594672 3.912861 15 H 4.933676 4.184726 5.874798 4.878461 3.336483 16 H 3.877878 3.466409 4.668952 3.825659 3.005067 6 7 8 9 10 6 H 0.000000 7 C 5.196077 0.000000 8 H 5.874473 1.072958 0.000000 9 H 4.671265 1.072740 1.821528 0.000000 10 C 5.367693 1.320774 2.088535 2.103398 0.000000 11 H 6.157521 2.064256 2.391226 3.040031 1.075039 12 C 5.019324 2.502390 3.469505 2.796674 1.478465 13 C 4.416785 3.055543 4.124827 2.858592 2.502391 14 H 5.666431 3.394747 4.249522 3.834524 2.161039 15 H 4.668252 4.124820 5.191526 3.904691 3.469504 16 H 4.021218 2.858603 3.904709 2.297730 2.796674 11 12 13 14 15 11 H 0.000000 12 C 2.161043 0.000000 13 C 3.394757 1.320774 0.000000 14 H 2.377054 1.075038 2.064256 0.000000 15 H 4.249532 2.088532 1.072958 2.391222 0.000000 16 H 3.834529 2.103394 1.072738 3.040027 1.821530 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): 4.1013812 1.6642695 1.2968129 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 200.1191059419 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) = -231.656156636 A.U. after 9 cycles Convg = 0.2033D-08 -V/T = 2.0022 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 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= 2.53D+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= 6.37D-01 2.54D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.36D-03 2.15D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.13D-05 1.51D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.96D-07 8.56D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.01D-10 3.62D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.62D-12 2.30D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 4.48D-15 1.23D-08. Inverted reduced A of dimension 312 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 -0.000562117 -0.000382718 -0.000041447 2 6 -0.000564150 0.000382902 -0.000042875 3 1 0.000314524 0.000181736 -0.000294919 4 1 -0.000407093 0.000177535 0.000281040 5 1 -0.000406212 -0.000176613 0.000280182 6 1 0.000315325 -0.000182522 -0.000295631 7 6 0.000306276 -0.000001256 0.000037511 8 1 0.000024480 0.000000046 0.000002284 9 1 0.000033140 -0.000000853 0.000006240 10 6 0.000270815 0.000001698 0.000010257 11 1 0.000018560 0.000000128 -0.000001376 12 6 0.000279274 -0.000001884 0.000017083 13 6 0.000300539 0.000001249 0.000033413 14 1 0.000021782 0.000000144 0.000000359 15 1 0.000025357 -0.000000031 0.000002987 16 1 0.000029499 0.000000438 0.000004893 ------------------------------------------------------------------- Cartesian Forces: Max 0.000564150 RMS 0.000217150 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 NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.518468 -0.658244 -0.404913 2 6 0 -2.518736 0.657316 -0.405061 3 1 0 -3.357502 -1.225826 -0.047729 4 1 0 -1.676291 -1.220402 -0.758747 5 1 0 -1.676796 1.219740 -0.759039 6 1 0 -3.358003 1.224636 -0.048008 7 6 0 0.998779 -1.527612 0.620168 8 1 0 1.065844 -2.595590 0.541659 9 1 0 0.390212 -1.148854 1.418264 10 6 0 1.633969 -0.738911 -0.227733 11 1 0 2.224525 -1.188061 -1.005686 12 6 0 1.634144 0.739553 -0.227326 13 6 0 0.997852 1.527942 0.620038 14 1 0 2.225924 1.188986 -1.004185 15 1 0 1.065385 2.595946 0.542281 16 1 0 0.387791 1.148892 1.416853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315560 0.000000 3 H 1.074108 2.092233 0.000000 4 H 1.072605 2.088213 1.825390 0.000000 5 H 2.088215 1.072607 3.051480 2.440142 0.000000 6 H 2.092233 1.074108 2.450462 3.051478 1.825390 7 C 3.765318 4.265902 4.417505 3.025192 4.075397 8 H 4.182894 4.932230 4.667936 3.331892 4.875514 9 H 3.467721 3.879271 4.024975 3.002487 3.824056 10 C 4.156998 4.384730 5.018394 3.386980 3.883267 11 H 4.810157 5.124909 5.663756 3.908758 4.591148 12 C 4.385152 4.157495 5.367635 3.883660 3.387568 13 C 4.265494 3.764998 5.195985 4.074983 3.024993 14 H 5.126465 4.811801 6.157985 4.592676 3.910533 15 H 4.932640 4.183500 5.875031 4.875857 3.332707 16 H 3.876972 3.465389 4.670279 3.821940 3.000341 6 7 8 9 10 6 H 0.000000 7 C 5.196429 0.000000 8 H 5.874714 1.072958 0.000000 9 H 4.672529 1.072739 1.821527 0.000000 10 C 5.367271 1.320776 2.088537 2.103399 0.000000 11 H 6.156531 2.064255 2.391225 3.040028 1.075036 12 C 5.018863 2.502393 3.469508 2.796679 1.478464 13 C 4.417211 3.055553 4.124837 2.858606 2.502395 14 H 5.665315 3.394747 4.249522 3.834526 2.161036 15 H 4.668543 4.124831 5.191536 3.904706 3.469507 16 H 4.022751 2.858616 3.904724 2.297748 2.796680 11 12 13 14 15 11 H 0.000000 12 C 2.161039 0.000000 13 C 3.394757 1.320776 0.000000 14 H 2.377048 1.075036 2.064256 0.000000 15 H 4.249531 2.088534 1.072958 2.391222 0.000000 16 H 3.834532 2.103397 1.072738 3.040027 1.821530 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): 4.1018212 1.6653902 1.2974471 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 200.1497596956 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) = -231.656158444 A.U. after 8 cycles Convg = 0.4227D-08 -V/T = 2.0021 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000568181 -0.000007162 -0.000051483 2 6 -0.000569035 0.000007408 -0.000053535 3 1 -0.000085716 0.000003414 -0.000117124 4 1 -0.000009978 0.000003976 0.000106854 5 1 -0.000010121 -0.000003908 0.000106496 6 1 -0.000085852 -0.000003430 -0.000117451 7 6 0.000316666 -0.000002343 0.000043422 8 1 0.000025404 -0.000000166 0.000002599 9 1 0.000032335 -0.000000376 0.000008266 10 6 0.000270478 -0.000000847 0.000009617 11 1 0.000018072 0.000000022 -0.000002684 12 6 0.000278674 0.000000960 0.000016184 13 6 0.000310790 0.000001988 0.000039926 14 1 0.000020840 0.000000013 -0.000000541 15 1 0.000026220 0.000000131 0.000003345 16 1 0.000029404 0.000000320 0.000006109 ------------------------------------------------------------------- Cartesian Forces: Max 0.000569035 RMS 0.000149525 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000973 Magnitude of corrector gradient = 0.0010451874 Magnitude of analytic gradient = 0.0010359370 Magnitude of difference = 0.0000278013 Angle between gradients (degrees)= 1.4436 Pt 70 Step number 2 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26392 NET REACTION COORDINATE UP TO THIS POINT = 13.22970 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.535365 -0.658236 -0.406458 2 6 0 -2.535663 0.657318 -0.406678 3 1 0 -3.391889 -1.225872 -0.088093 4 1 0 -1.675857 -1.220173 -0.721909 5 1 0 -1.676423 1.219534 -0.722347 6 1 0 -3.392446 1.224682 -0.088506 7 6 0 1.008296 -1.527689 0.621534 8 1 0 1.074916 -2.595656 0.542625 9 1 0 0.401932 -1.148996 1.421412 10 6 0 1.641914 -0.738939 -0.227523 11 1 0 2.230643 -1.188054 -1.006861 12 6 0 1.642374 0.739585 -0.226887 13 6 0 1.007163 1.528006 0.621282 14 1 0 2.233190 1.188993 -1.004471 15 1 0 1.074795 2.595997 0.543557 16 1 0 0.398294 1.149010 1.419104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315555 0.000000 3 H 1.075733 2.093090 0.000000 4 H 1.074260 2.088926 1.829350 0.000000 5 H 2.088921 1.074257 3.053705 2.439707 0.000000 6 H 2.093099 1.075737 2.450554 3.053718 1.829348 7 C 3.790811 4.288487 4.467246 3.017297 4.069517 8 H 4.205767 4.951697 4.714494 3.325320 4.870903 9 H 3.494233 3.903095 4.083821 2.985984 3.811194 10 C 4.181888 4.408377 5.059221 3.388748 3.884821 11 H 4.832807 5.146192 5.697230 3.917011 4.598107 12 C 4.409042 4.182713 5.406116 3.885403 3.389726 13 C 4.287821 3.790306 5.238198 4.068814 3.016973 14 H 5.148688 4.835494 6.189737 4.600497 3.919898 15 H 4.952355 4.206760 5.912439 4.871411 3.326614 16 H 3.899381 3.490466 4.719873 3.807765 2.982489 6 7 8 9 10 6 H 0.000000 7 C 5.238915 0.000000 8 H 5.911906 1.072949 0.000000 9 H 4.723505 1.072796 1.821538 0.000000 10 C 5.405545 1.320793 2.088543 2.103494 0.000000 11 H 6.187390 2.064256 2.391225 3.040102 1.075023 12 C 5.060028 2.502480 3.469582 2.796842 1.478525 13 C 4.466807 3.055695 4.124969 2.858820 2.502483 14 H 5.699829 3.394793 4.249551 3.834659 2.161060 15 H 4.715533 4.124959 5.191653 3.904913 3.469580 16 H 4.080236 2.858835 3.904940 2.298010 2.796842 11 12 13 14 15 11 H 0.000000 12 C 2.161067 0.000000 13 C 3.394810 1.320792 0.000000 14 H 2.377050 1.075020 2.064254 0.000000 15 H 4.249567 2.088539 1.072949 2.391220 0.000000 16 H 3.834668 2.103486 1.072791 3.040092 1.821539 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): 4.1048269 1.6452645 1.2848617 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 199.8137989419 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) = -231.656246916 A.U. after 9 cycles Convg = 0.3102D-08 -V/T = 2.0022 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 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= 2.53D+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= 6.35D-01 2.55D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.38D-03 2.15D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.14D-05 1.51D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.97D-07 8.54D-05. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.06D-10 3.65D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.64D-12 2.30D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 4.51D-15 1.23D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 54.26 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 -0.000522467 -0.001008601 -0.000051346 2 6 -0.000527476 0.001008939 -0.000053756 3 1 0.001022312 0.000479387 -0.000507612 4 1 -0.001103749 0.000466162 0.000483718 5 1 -0.001100929 -0.000463636 0.000482105 6 1 0.001024854 -0.000481559 -0.000508905 7 6 0.000309208 -0.000000755 0.000066757 8 1 0.000023612 0.000000221 0.000004035 9 1 0.000043128 -0.000001709 0.000011939 10 6 0.000217126 0.000003685 -0.000002881 11 1 0.000008079 0.000000534 -0.000004906 12 6 0.000230548 -0.000004522 0.000007765 13 6 0.000300359 0.000001169 0.000059982 14 1 0.000013703 0.000000210 -0.000002882 15 1 0.000025040 -0.000000170 0.000005044 16 1 0.000036651 0.000000643 0.000010943 ------------------------------------------------------------------- Cartesian Forces: Max 0.001103749 RMS 0.000440029 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 NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.535270 -0.658233 -0.406661 2 6 0 -2.535575 0.657319 -0.406897 3 1 0 -3.390026 -1.225862 -0.089103 4 1 0 -1.677507 -1.220167 -0.721376 5 1 0 -1.678084 1.219540 -0.721848 6 1 0 -3.390594 1.224668 -0.089546 7 6 0 1.008559 -1.527686 0.621873 8 1 0 1.075025 -2.595653 0.542849 9 1 0 0.402944 -1.148989 1.422309 10 6 0 1.641530 -0.738934 -0.227660 11 1 0 2.229581 -1.188052 -1.007505 12 6 0 1.642048 0.739580 -0.226980 13 6 0 1.007384 1.527999 0.621597 14 1 0 2.232361 1.188994 -1.004942 15 1 0 1.074973 2.595990 0.543842 16 1 0 0.399060 1.148997 1.419830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315552 0.000000 3 H 1.074083 2.092236 0.000000 4 H 1.072648 2.088093 1.825520 0.000000 5 H 2.088096 1.072650 3.051411 2.439708 0.000000 6 H 2.092238 1.074083 2.450530 3.051409 1.825519 7 C 3.791115 4.288764 4.465885 3.018912 4.070735 8 H 4.205877 4.951796 4.713001 3.326659 4.871835 9 H 3.495580 3.904310 4.083736 2.988098 3.812876 10 C 4.181413 4.407931 5.056961 3.389889 3.885831 11 H 4.831721 5.145175 5.694284 3.917682 4.598689 12 C 4.408645 4.182304 5.404049 3.886448 3.390948 13 C 4.288045 3.790573 5.236990 4.069968 3.018565 14 H 5.147863 4.834620 6.187207 4.601253 3.920798 15 H 4.952502 4.206947 5.911293 4.872369 3.328049 16 H 3.900313 3.491527 4.719535 3.809177 2.984340 6 7 8 9 10 6 H 0.000000 7 C 5.237758 0.000000 8 H 5.910713 1.072948 0.000000 9 H 4.723440 1.072790 1.821532 0.000000 10 C 5.403432 1.320791 2.088544 2.103483 0.000000 11 H 6.184677 2.064248 2.391221 3.040086 1.075020 12 C 5.057833 2.502470 3.469573 2.796825 1.478515 13 C 4.465417 3.055685 4.124959 2.858803 2.502472 14 H 5.697091 3.394785 4.249546 3.834642 2.161054 15 H 4.714127 4.124948 5.191643 3.904894 3.469571 16 H 4.079880 2.858820 3.904924 2.297991 2.796827 11 12 13 14 15 11 H 0.000000 12 C 2.161060 0.000000 13 C 3.394801 1.320790 0.000000 14 H 2.377049 1.075019 2.064249 0.000000 15 H 4.249561 2.088539 1.072948 2.391217 0.000000 16 H 3.834652 2.103479 1.072789 3.040084 1.821538 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): 4.1044141 1.6454072 1.2849939 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 199.8346189411 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) = -231.656255522 A.U. after 8 cycles Convg = 0.4162D-08 -V/T = 2.0021 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000512873 0.000006018 -0.000062613 2 6 -0.000514309 -0.000005385 -0.000066291 3 1 -0.000079711 -0.000002798 -0.000096009 4 1 -0.000006774 -0.000002024 0.000084411 5 1 -0.000007057 0.000002140 0.000083777 6 1 -0.000079978 0.000002805 -0.000096589 7 6 0.000313401 -0.000001999 0.000067790 8 1 0.000024183 -0.000000147 0.000003928 9 1 0.000036928 -0.000000425 0.000013568 10 6 0.000214494 -0.000000762 -0.000004854 11 1 0.000008763 0.000000100 -0.000007078 12 6 0.000228817 0.000000801 0.000006511 13 6 0.000303117 0.000001325 0.000061741 14 1 0.000013672 -0.000000004 -0.000003460 15 1 0.000025619 0.000000088 0.000005211 16 1 0.000031709 0.000000265 0.000009958 ------------------------------------------------------------------- Cartesian Forces: Max 0.000514309 RMS 0.000135608 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000197 Magnitude of corrector gradient = 0.0009397261 Magnitude of analytic gradient = 0.0009395219 Magnitude of difference = 0.0000109910 Angle between gradients (degrees)= 0.6701 Pt 71 Step number 2 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.536381 -0.658226 -0.406895 2 6 0 -2.536696 0.657318 -0.407155 3 1 0 -3.388629 -1.225901 -0.083931 4 1 0 -1.681009 -1.220211 -0.726870 5 1 0 -1.681608 1.219589 -0.727391 6 1 0 -3.389217 1.224714 -0.084420 7 6 0 1.009444 -1.527672 0.622219 8 1 0 1.075730 -2.595641 0.543076 9 1 0 0.404496 -1.148962 1.423156 10 6 0 1.641785 -0.738931 -0.227789 11 1 0 2.229170 -1.188057 -1.008136 12 6 0 1.642405 0.739577 -0.227027 13 6 0 1.008195 1.527980 0.621900 14 1 0 2.232360 1.189003 -1.005257 15 1 0 1.075796 2.595971 0.544179 16 1 0 0.400176 1.148960 1.420357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315544 0.000000 3 H 1.073726 2.092075 0.000000 4 H 1.072320 2.087949 1.824656 0.000000 5 H 2.087952 1.072322 3.050964 2.439799 0.000000 6 H 2.092076 1.073726 2.450615 3.050962 1.824655 7 C 3.793137 4.290560 4.464613 3.025411 4.075617 8 H 4.207536 4.953211 4.711669 3.332294 4.875754 9 H 3.498380 3.906827 4.082283 2.996167 3.819256 10 C 4.182782 4.409239 5.055977 3.394359 3.889775 11 H 4.832462 5.145879 5.693440 3.920414 4.601061 12 C 4.410041 4.183790 5.403230 3.890462 3.395561 13 C 4.289747 3.792527 5.235850 4.074745 3.025017 14 H 5.148901 4.835733 6.186770 4.603941 3.923938 15 H 4.954004 4.208742 5.910357 4.876349 3.333855 16 H 3.902325 3.493813 4.717827 3.815086 2.991928 6 7 8 9 10 6 H 0.000000 7 C 5.236716 0.000000 8 H 5.909705 1.072947 0.000000 9 H 4.722222 1.072792 1.821531 0.000000 10 C 5.402540 1.320788 2.088546 2.103481 0.000000 11 H 6.183930 2.064250 2.391229 3.040090 1.075024 12 C 5.056967 2.502455 3.469562 2.796803 1.478509 13 C 4.464089 3.055652 4.124927 2.858756 2.502457 14 H 5.696608 3.394779 4.249548 3.834626 2.161057 15 H 4.712942 4.124915 5.191612 3.904839 3.469560 16 H 4.077940 2.858774 3.904872 2.297928 2.796803 11 12 13 14 15 11 H 0.000000 12 C 2.161064 0.000000 13 C 3.394798 1.320787 0.000000 14 H 2.377064 1.075022 2.064249 0.000000 15 H 4.249567 2.088540 1.072947 2.391223 0.000000 16 H 3.834637 2.103473 1.072789 3.040082 1.821535 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): 4.1034333 1.6440917 1.2842960 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 199.8096330082 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) = -231.656254783 A.U. after 8 cycles Convg = 0.6178D-08 -V/T = 2.0021 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000492541 0.000214058 -0.000057840 2 6 -0.000494220 -0.000213309 -0.000061633 3 1 -0.000323303 -0.000102591 -0.000010491 4 1 0.000230898 -0.000096998 0.000003963 5 1 0.000230617 0.000097259 0.000003151 6 1 -0.000323558 0.000102471 -0.000011249 7 6 0.000299936 -0.000000003 0.000059807 8 1 0.000024732 -0.000000123 0.000003817 9 1 0.000036770 -0.000001007 0.000009931 10 6 0.000212215 -0.000003031 -0.000005089 11 1 0.000009545 0.000000641 -0.000004937 12 6 0.000228028 0.000002359 0.000007337 13 6 0.000288694 -0.000000110 0.000052835 14 1 0.000015853 -0.000000096 -0.000001769 15 1 0.000026472 0.000000143 0.000005145 16 1 0.000029863 0.000000340 0.000007022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000494220 RMS 0.000159563 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000006722 Magnitude of corrector gradient = 0.0008844572 Magnitude of analytic gradient = 0.0011054872 Magnitude of difference = 0.0006169008 Angle between gradients (degrees)= 33.8632 Pt 71 Step number 3 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.535237 -0.658231 -0.406688 2 6 0 -2.535545 0.657318 -0.406931 3 1 0 -3.390210 -1.225878 -0.088738 4 1 0 -1.677268 -1.220189 -0.721770 5 1 0 -1.677852 1.219565 -0.722257 6 1 0 -3.390784 1.224685 -0.089195 7 6 0 1.008610 -1.527686 0.621937 8 1 0 1.075050 -2.595653 0.542890 9 1 0 0.403155 -1.148990 1.422489 10 6 0 1.641433 -0.738934 -0.227704 11 1 0 2.229338 -1.188051 -1.007656 12 6 0 1.641982 0.739580 -0.227000 13 6 0 1.007413 1.527998 0.621648 14 1 0 2.232245 1.188994 -1.004999 15 1 0 1.075034 2.595988 0.543915 16 1 0 0.399137 1.148994 1.419914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315549 0.000000 3 H 1.074381 2.092398 0.000000 4 H 1.072932 2.088252 1.826180 0.000000 5 H 2.088255 1.072935 3.051837 2.439754 0.000000 6 H 2.092399 1.074381 2.450563 3.051835 1.826179 7 C 3.791158 4.288805 4.466069 3.018948 4.070789 8 H 4.205885 4.951806 4.713150 3.326638 4.871853 9 H 3.495838 3.904547 4.084035 2.988490 3.813211 10 C 4.181282 4.407810 5.057061 3.389614 3.885609 11 H 4.831465 5.144936 5.694310 3.917185 4.598283 12 C 4.408551 4.182210 5.404175 3.886247 3.390717 13 C 4.288058 3.790596 5.237134 4.069990 3.018586 14 H 5.147728 4.834479 6.187338 4.600942 3.920426 15 H 4.952539 4.206998 5.911456 4.872405 3.328080 16 H 3.900396 3.491628 4.719661 3.809369 2.984587 6 7 8 9 10 6 H 0.000000 7 C 5.237932 0.000000 8 H 5.910853 1.072948 0.000000 9 H 4.723716 1.072786 1.821530 0.000000 10 C 5.403536 1.320789 2.088543 2.103477 0.000000 11 H 6.184710 2.064243 2.391217 3.040078 1.075018 12 C 5.057970 2.502468 3.469571 2.796820 1.478515 13 C 4.465584 3.055684 4.124957 2.858800 2.502471 14 H 5.697230 3.394783 4.249543 3.834636 2.161054 15 H 4.714323 4.124946 5.191641 3.904890 3.469569 16 H 4.080030 2.858818 3.904922 2.297989 2.796823 11 12 13 14 15 11 H 0.000000 12 C 2.161058 0.000000 13 C 3.394798 1.320789 0.000000 14 H 2.377048 1.075019 2.064248 0.000000 15 H 4.249557 2.088537 1.072948 2.391214 0.000000 16 H 3.834646 2.103476 1.072787 3.040081 1.821538 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): 4.1042669 1.6454258 1.2850193 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 199.8310327241 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) = -231.656255015 A.U. after 8 cycles Convg = 0.5766D-08 -V/T = 2.0021 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000518599 -0.000183390 -0.000059570 2 6 -0.000520449 0.000184051 -0.000063484 3 1 0.000117692 0.000088229 -0.000169658 4 1 -0.000198650 0.000084368 0.000155524 5 1 -0.000198810 -0.000084300 0.000154904 6 1 0.000117528 -0.000088164 -0.000170224 7 6 0.000313626 -0.000003933 0.000067255 8 1 0.000023763 -0.000000192 0.000003822 9 1 0.000035225 0.000000205 0.000015781 10 6 0.000215857 0.000000899 -0.000005590 11 1 0.000009576 -0.000000471 -0.000008587 12 6 0.000230631 -0.000000202 0.000006498 13 6 0.000302787 0.000002635 0.000061083 14 1 0.000013948 0.000000149 -0.000003878 15 1 0.000025141 0.000000025 0.000005300 16 1 0.000030733 0.000000091 0.000010825 ------------------------------------------------------------------- Cartesian Forces: Max 0.000520449 RMS 0.000155431 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000008704 Magnitude of corrector gradient = 0.0009638384 Magnitude of analytic gradient = 0.0010768551 Magnitude of difference = 0.0005287514 Angle between gradients (degrees)= 29.3700 Pt 71 Step number 4 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.535688 -0.658231 -0.406773 2 6 0 -2.535995 0.657317 -0.407014 3 1 0 -3.389448 -1.225885 -0.086965 4 1 0 -1.678877 -1.220193 -0.723679 5 1 0 -1.679459 1.219567 -0.724161 6 1 0 -3.390020 1.224691 -0.087418 7 6 0 1.008892 -1.527683 0.622019 8 1 0 1.075304 -2.595650 0.542957 9 1 0 0.403530 -1.148984 1.422645 10 6 0 1.641610 -0.738933 -0.227702 11 1 0 2.229405 -1.188053 -1.007739 12 6 0 1.642150 0.739579 -0.227005 13 6 0 1.007703 1.527995 0.621735 14 1 0 2.232275 1.188995 -1.005109 15 1 0 1.075279 2.595986 0.543974 16 1 0 0.399552 1.148990 1.420098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315548 0.000000 3 H 1.073972 2.092191 0.000000 4 H 1.072547 2.088055 1.825237 0.000000 5 H 2.088059 1.072549 3.051282 2.439761 0.000000 6 H 2.092192 1.073971 2.450577 3.051279 1.825237 7 C 3.791887 4.289447 4.465327 3.021516 4.072692 8 H 4.206524 4.952345 4.712438 3.328928 4.873417 9 H 3.496657 3.905276 4.083078 2.991354 3.815450 10 C 4.181913 4.408407 5.056528 3.391642 3.887376 11 H 4.831975 5.145415 5.693924 3.918723 4.599594 12 C 4.409140 4.182830 5.403670 3.888009 3.392733 13 C 4.288709 3.791332 5.236511 4.071902 3.021159 14 H 5.148176 4.834956 6.186955 4.602228 3.921929 15 H 4.953072 4.207625 5.910886 4.873965 3.330356 16 H 3.901171 3.492494 4.718876 3.811649 2.987493 6 7 8 9 10 6 H 0.000000 7 C 5.237299 0.000000 8 H 5.910288 1.072948 0.000000 9 H 4.722886 1.072790 1.821531 0.000000 10 C 5.403037 1.320789 2.088544 2.103480 0.000000 11 H 6.184357 2.064246 2.391221 3.040084 1.075020 12 C 5.057426 2.502466 3.469569 2.796819 1.478513 13 C 4.464847 3.055678 4.124952 2.858793 2.502468 14 H 5.696809 3.394783 4.249545 3.834637 2.161054 15 H 4.713597 4.124941 5.191636 3.904882 3.469567 16 H 4.079117 2.858811 3.904913 2.297978 2.796820 11 12 13 14 15 11 H 0.000000 12 C 2.161060 0.000000 13 C 3.394799 1.320788 0.000000 14 H 2.377051 1.075020 2.064248 0.000000 15 H 4.249561 2.088539 1.072948 2.391217 0.000000 16 H 3.834647 2.103476 1.072789 3.040082 1.821537 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): 4.1039850 1.6449148 1.2847369 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 199.8246882605 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) = -231.656255242 A.U. after 7 cycles Convg = 0.9830D-08 -V/T = 2.0021 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000505290 0.000067108 -0.000060404 2 6 -0.000506609 -0.000066427 -0.000064183 3 1 -0.000157062 -0.000032123 -0.000069830 4 1 0.000068732 -0.000029896 0.000059959 5 1 0.000068244 0.000029826 0.000059382 6 1 -0.000157510 0.000032298 -0.000070383 7 6 0.000308195 -0.000001439 0.000064931 8 1 0.000024385 -0.000000142 0.000003868 9 1 0.000036059 -0.000000377 0.000012592 10 6 0.000213860 -0.000001152 -0.000005348 11 1 0.000009644 0.000000086 -0.000006708 12 6 0.000228457 0.000001214 0.000006367 13 6 0.000297629 0.000000693 0.000058733 14 1 0.000014644 -0.000000008 -0.000002915 15 1 0.000025858 0.000000086 0.000005202 16 1 0.000030766 0.000000253 0.000008734 ------------------------------------------------------------------- Cartesian Forces: Max 0.000506609 RMS 0.000137061 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000002376 Magnitude of corrector gradient = 0.0009208743 Magnitude of analytic gradient = 0.0009495831 Magnitude of difference = 0.0001931555 Angle between gradients (degrees)= 11.7238 Pt 71 Step number 5 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 51 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26319 NET REACTION COORDINATE UP TO THIS POINT = 13.49289 # OF POINTS ALONG THE PATH = 71 # OF STEPS = 5 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.552247 -0.658214 -0.408621 2 6 0 -2.552612 0.657326 -0.409002 3 1 0 -3.422151 -1.225903 -0.128889 4 1 0 -1.679436 -1.219954 -0.685897 5 1 0 -1.680134 1.219379 -0.686664 6 1 0 -3.422830 1.224714 -0.129605 7 6 0 1.018975 -1.527764 0.624094 8 1 0 1.084564 -2.595721 0.544332 9 1 0 0.417592 -1.149131 1.427838 10 6 0 1.648572 -0.738957 -0.227927 11 1 0 2.232920 -1.188039 -1.010568 12 6 0 1.649657 0.739607 -0.226794 13 6 0 1.017392 1.528048 0.623578 14 1 0 2.237985 1.189006 -1.006250 15 1 0 1.085185 2.596023 0.545938 16 1 0 0.411287 1.149085 1.423590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315540 0.000000 3 H 1.075757 2.093111 0.000000 4 H 1.074352 2.088848 1.829575 0.000000 5 H 2.088839 1.074346 3.053709 2.439334 0.000000 6 H 2.093128 1.075765 2.450618 3.053733 1.829572 7 C 3.817885 4.312556 4.514609 3.015335 4.068178 8 H 4.229473 4.971942 4.758161 3.323536 4.869691 9 H 3.526121 3.931842 4.144022 2.978325 3.805445 10 C 4.205479 4.430840 5.095012 3.393631 3.889191 11 H 4.851894 5.164162 5.723514 3.925935 4.605711 12 C 4.432038 4.207022 5.440225 3.890182 3.395463 13 C 4.311323 3.816976 5.278256 4.066832 3.014740 14 H 5.168724 4.856873 6.216002 4.609979 3.931249 15 H 4.973143 4.231315 5.947990 4.870547 3.325875 16 H 3.925030 3.519221 4.769277 3.799132 2.971894 6 7 8 9 10 6 H 0.000000 7 C 5.279567 0.000000 8 H 5.946975 1.072938 0.000000 9 H 4.775941 1.072860 1.821553 0.000000 10 C 5.439190 1.320813 2.088554 2.103594 0.000000 11 H 6.211681 2.064266 2.391235 3.040189 1.075018 12 C 5.096558 2.502546 3.469636 2.796984 1.478565 13 C 4.513853 3.055812 4.125077 2.858999 2.502551 14 H 5.728404 3.394826 4.249569 3.834774 2.161073 15 H 4.760152 4.125059 5.191744 3.905074 3.469635 16 H 4.137461 2.859020 3.905120 2.298228 2.796978 11 12 13 14 15 11 H 0.000000 12 C 2.161091 0.000000 13 C 3.394859 1.320807 0.000000 14 H 2.377054 1.075007 2.064252 0.000000 15 H 4.249604 2.088546 1.072937 2.391220 0.000000 16 H 3.834790 2.103569 1.072844 3.040155 1.821549 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): 4.1056627 1.6254424 1.2726286 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 199.4911396880 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) = -231.656331479 A.U. after 9 cycles Convg = 0.4650D-08 -V/T = 2.0022 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 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= 2.53D+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= 6.34D-01 2.55D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.40D-03 2.14D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.15D-05 1.50D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.98D-07 8.51D-05. 47 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.09D-10 3.69D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.67D-12 2.27D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 4.78D-15 1.20D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 54.32 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 -0.000470037 -0.001023319 -0.000060756 2 6 -0.000479165 0.001024123 -0.000065570 3 1 0.001078362 0.000486192 -0.000447683 4 1 -0.001146207 0.000472574 0.000423795 5 1 -0.001140974 -0.000467608 0.000421097 6 1 0.001082997 -0.000490456 -0.000449883 7 6 0.000306853 0.000005677 0.000090773 8 1 0.000020834 0.000000547 0.000005275 9 1 0.000053321 -0.000004630 0.000008348 10 6 0.000158495 -0.000002433 -0.000016504 11 1 -0.000007048 0.000002830 -0.000003466 12 6 0.000183927 -0.000001542 0.000002455 13 6 0.000290761 -0.000002758 0.000077836 14 1 0.000005710 -0.000000045 -0.000003092 15 1 0.000023817 -0.000000255 0.000006632 16 1 0.000038354 0.000001104 0.000010742 ------------------------------------------------------------------- Cartesian Forces: Max 0.001146207 RMS 0.000443531 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 NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.552337 -0.658208 -0.408937 2 6 0 -2.552717 0.657328 -0.409357 3 1 0 -3.419997 -1.225914 -0.128734 4 1 0 -1.681698 -1.219953 -0.686684 5 1 0 -1.682424 1.219406 -0.687532 6 1 0 -3.420703 1.224717 -0.129523 7 6 0 1.019449 -1.527758 0.624569 8 1 0 1.084776 -2.595716 0.544622 9 1 0 0.419106 -1.149120 1.429061 10 6 0 1.648156 -0.738952 -0.228093 11 1 0 2.231537 -1.188037 -1.011435 12 6 0 1.649383 0.739601 -0.226853 13 6 0 1.017763 1.528034 0.623997 14 1 0 2.237174 1.189011 -1.006703 15 1 0 1.085563 2.596009 0.546373 16 1 0 0.412195 1.149058 1.424401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315536 0.000000 3 H 1.074076 2.092254 0.000000 4 H 1.072713 2.088006 1.825659 0.000000 5 H 2.088012 1.072717 3.051394 2.439359 0.000000 6 H 2.092257 1.074076 2.450632 3.051390 1.825655 7 C 3.818626 4.313232 4.513010 3.018331 4.070459 8 H 4.229870 4.972295 4.756337 3.325990 4.871422 9 H 3.528273 3.933798 4.143831 2.982410 3.808714 10 C 4.205159 4.430551 5.092463 3.395525 3.890888 11 H 4.850688 5.163037 5.720178 3.926816 4.606493 12 C 4.431870 4.206866 5.437968 3.891966 3.397554 13 C 4.311869 3.817626 5.276793 4.068956 3.017676 14 H 5.168071 4.856188 6.213395 4.611190 3.932689 15 H 4.973616 4.231900 5.946674 4.872343 3.328559 16 H 3.926294 3.520677 4.768482 3.801747 2.975338 6 7 8 9 10 6 H 0.000000 7 C 5.278232 0.000000 8 H 5.945546 1.072936 0.000000 9 H 4.775817 1.072840 1.821534 0.000000 10 C 5.436823 1.320803 2.088554 2.103558 0.000000 11 H 6.208621 2.064237 2.391220 3.040138 1.075005 12 C 5.094172 2.502530 3.469625 2.796944 1.478555 13 C 4.512181 3.055793 4.125058 2.858963 2.502534 14 H 5.725583 3.394811 4.249563 3.834732 2.161069 15 H 4.758541 4.125038 5.191725 3.905034 3.469621 16 H 4.136607 2.858992 3.905087 2.298193 2.796947 11 12 13 14 15 11 H 0.000000 12 C 2.161079 0.000000 13 C 3.394838 1.320801 0.000000 14 H 2.377059 1.075004 2.064239 0.000000 15 H 4.249591 2.088545 1.072936 2.391213 0.000000 16 H 3.834750 2.103551 1.072838 3.040133 1.821544 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): 4.1049858 1.6253519 1.2726449 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 199.5070409675 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) = -231.656340619 A.U. after 8 cycles Convg = 0.6758D-08 -V/T = 2.0021 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000453499 0.000005554 -0.000069339 2 6 -0.000456163 -0.000004155 -0.000076281 3 1 -0.000064192 -0.000002379 -0.000080382 4 1 -0.000012034 -0.000001641 0.000068246 5 1 -0.000012587 0.000001861 0.000067057 6 1 -0.000064715 0.000002425 -0.000081473 7 6 0.000307114 -0.000001685 0.000088895 8 1 0.000022297 -0.000000119 0.000004737 9 1 0.000041582 -0.000000485 0.000018697 10 6 0.000156674 -0.000000739 -0.000020760 11 1 -0.000000946 0.000000202 -0.000011640 12 6 0.000183781 0.000000638 0.000000439 13 6 0.000287640 0.000000367 0.000077593 14 1 0.000008428 0.000000026 -0.000005001 15 1 0.000025021 0.000000012 0.000007116 16 1 0.000031598 0.000000116 0.000012096 ------------------------------------------------------------------- Cartesian Forces: Max 0.000456163 RMS 0.000121595 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000227 Magnitude of corrector gradient = 0.0008436297 Magnitude of analytic gradient = 0.0008424321 Magnitude of difference = 0.0000093334 Angle between gradients (degrees)= 0.6291 Pt 72 Step number 2 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.553539 -0.658196 -0.409211 2 6 0 -2.553945 0.657332 -0.409691 3 1 0 -3.418358 -1.225955 -0.122007 4 1 0 -1.685584 -1.219988 -0.693717 5 1 0 -1.686361 1.219459 -0.694685 6 1 0 -3.419112 1.224771 -0.122907 7 6 0 1.020548 -1.527744 0.625054 8 1 0 1.085544 -2.595704 0.544877 9 1 0 0.421288 -1.149092 1.430354 10 6 0 1.648282 -0.738948 -0.228335 11 1 0 2.230601 -1.188041 -1.012475 12 6 0 1.649758 0.739598 -0.226897 13 6 0 1.018679 1.528005 0.624374 14 1 0 2.237233 1.189026 -1.006978 15 1 0 1.086617 2.595980 0.546893 16 1 0 0.413317 1.149003 1.424921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315528 0.000000 3 H 1.073661 2.092066 0.000000 4 H 1.072334 2.087834 1.824663 0.000000 5 H 2.087842 1.072338 3.050872 2.439448 0.000000 6 H 2.092069 1.073660 2.450725 3.050867 1.824660 7 C 3.820984 4.315351 4.511437 3.026057 4.076297 8 H 4.231684 4.973864 4.754586 3.332546 4.876007 9 H 3.531937 3.937124 4.142296 2.992593 3.816806 10 C 4.206488 4.431839 5.091102 3.400389 3.895214 11 H 4.851047 5.163393 5.718838 3.929266 4.608649 12 C 4.433370 4.208479 5.436929 3.896460 3.402761 13 C 4.313759 3.819817 5.275289 4.074539 3.025287 14 H 5.169241 4.857452 6.212972 4.614106 3.936121 15 H 4.975393 4.234041 5.945537 4.877071 3.335526 16 H 3.928390 3.523093 4.766041 3.808692 2.984350 6 7 8 9 10 6 H 0.000000 7 C 5.276966 0.000000 8 H 5.944232 1.072936 0.000000 9 H 4.774570 1.072847 1.821536 0.000000 10 C 5.435604 1.320803 2.088558 2.103564 0.000000 11 H 6.207435 2.064249 2.391237 3.040155 1.075014 12 C 5.093098 2.502512 3.469613 2.796921 1.478548 13 C 4.510473 3.055750 4.125017 2.858903 2.502517 14 H 5.725129 3.394803 4.249567 3.834715 2.161072 15 H 4.757146 4.124994 5.191685 3.904962 3.469610 16 H 4.133888 2.858933 3.905022 2.298115 2.796918 11 12 13 14 15 11 H 0.000000 12 C 2.161089 0.000000 13 C 3.394840 1.320798 0.000000 14 H 2.377083 1.075007 2.064241 0.000000 15 H 4.249605 2.088548 1.072935 2.391224 0.000000 16 H 3.834735 2.103544 1.072837 3.040132 1.821540 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): 4.1037362 1.6239378 1.2719089 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 199.4793320152 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) = -231.656339701 A.U. after 8 cycles Convg = 0.8869D-08 -V/T = 2.0021 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000428155 0.000249238 -0.000062194 2 6 -0.000430944 -0.000247552 -0.000069586 3 1 -0.000351326 -0.000119356 0.000005668 4 1 0.000266080 -0.000112550 -0.000012442 5 1 0.000265196 0.000112717 -0.000013928 6 1 -0.000352139 0.000119484 0.000004255 7 6 0.000290034 0.000003009 0.000077358 8 1 0.000022779 0.000000117 0.000004728 9 1 0.000045023 -0.000002297 0.000012030 10 6 0.000154547 -0.000006033 -0.000019753 11 1 -0.000002358 0.000001935 -0.000006749 12 6 0.000185375 0.000003104 0.000003624 13 6 0.000268398 -0.000001914 0.000063743 14 1 0.000011514 0.000000022 -0.000002673 15 1 0.000026395 0.000000041 0.000007009 16 1 0.000029582 0.000000036 0.000008909 ------------------------------------------------------------------- Cartesian Forces: Max 0.000430944 RMS 0.000156360 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000010234 Magnitude of corrector gradient = 0.0007743124 Magnitude of analytic gradient = 0.0010832926 Magnitude of difference = 0.0007185187 Angle between gradients (degrees)= 41.4817 Pt 72 Step number 3 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.552265 -0.658205 -0.408921 2 6 0 -2.552651 0.657329 -0.409352 3 1 0 -3.420205 -1.225921 -0.128238 4 1 0 -1.681372 -1.219975 -0.687121 5 1 0 -1.682111 1.219434 -0.687994 6 1 0 -3.420924 1.224725 -0.129050 7 6 0 1.019458 -1.527762 0.624591 8 1 0 1.084752 -2.595718 0.544613 9 1 0 0.419265 -1.149127 1.429181 10 6 0 1.648055 -0.738952 -0.228139 11 1 0 2.231316 -1.188033 -1.011563 12 6 0 1.649338 0.739601 -0.226859 13 6 0 1.017731 1.528034 0.623996 14 1 0 2.237181 1.189009 -1.006670 15 1 0 1.085606 2.596008 0.546420 16 1 0 0.412110 1.149060 1.424357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315534 0.000000 3 H 1.074432 2.092440 0.000000 4 H 1.073050 2.088194 1.826452 0.000000 5 H 2.088200 1.073053 3.051895 2.439409 0.000000 6 H 2.092444 1.074433 2.450647 3.051892 1.826449 7 C 3.818571 4.313191 4.513144 3.018245 4.070434 8 H 4.229785 4.972229 4.756439 3.325850 4.871369 9 H 3.528401 3.933925 4.144029 2.982688 3.808975 10 C 4.204984 4.430391 5.092581 3.395163 3.890597 11 H 4.850417 5.162786 5.720261 3.926246 4.606029 12 C 4.431759 4.206755 5.438132 3.891711 3.397270 13 C 4.311778 3.817534 5.276875 4.068875 3.017565 14 H 5.168007 4.856126 6.213658 4.610897 3.932344 15 H 4.973599 4.231890 5.946818 4.872322 3.328512 16 H 3.926148 3.520525 4.768409 3.801754 2.975356 6 7 8 9 10 6 H 0.000000 7 C 5.278366 0.000000 8 H 5.945648 1.072936 0.000000 9 H 4.776013 1.072829 1.821527 0.000000 10 C 5.436947 1.320796 2.088549 2.103540 0.000000 11 H 6.208707 2.064222 2.391207 3.040110 1.074997 12 C 5.094357 2.502529 3.469623 2.796934 1.478554 13 C 4.512287 3.055796 4.125061 2.858964 2.502532 14 H 5.725875 3.394805 4.249557 3.834719 2.161067 15 H 4.758727 4.125041 5.191727 3.905037 3.469618 16 H 4.136538 2.858998 3.905094 2.298203 2.796943 11 12 13 14 15 11 H 0.000000 12 C 2.161072 0.000000 13 C 3.394828 1.320798 0.000000 14 H 2.377054 1.075003 2.064235 0.000000 15 H 4.249579 2.088540 1.072937 2.391205 0.000000 16 H 3.834738 2.103545 1.072835 3.040127 1.821545 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): 4.1048933 1.6254194 1.2726935 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 199.5038862038 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) = -231.656339857 A.U. after 8 cycles Convg = 0.8380D-08 -V/T = 2.0022 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000463161 -0.000216899 -0.000065953 2 6 -0.000466999 0.000218342 -0.000073414 3 1 0.000176108 0.000104830 -0.000157998 4 1 -0.000243226 0.000099491 0.000143032 5 1 -0.000243264 -0.000099067 0.000141820 6 1 0.000176064 -0.000104965 -0.000159077 7 6 0.000308381 -0.000006797 0.000090135 8 1 0.000021517 -0.000000411 0.000004134 9 1 0.000036366 0.000001463 0.000024837 10 6 0.000159239 0.000004398 -0.000023508 11 1 0.000001996 -0.000001662 -0.000016772 12 6 0.000186867 -0.000001695 -0.000000260 13 6 0.000287741 0.000002872 0.000078652 14 1 0.000008723 0.000000170 -0.000005899 15 1 0.000023871 -0.000000065 0.000007193 16 1 0.000029775 -0.000000005 0.000013080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000466999 RMS 0.000151903 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000012632 Magnitude of corrector gradient = 0.0008720931 Magnitude of analytic gradient = 0.0010524171 Magnitude of difference = 0.0006274525 Angle between gradients (degrees)= 36.5596 Pt 72 Step number 4 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.552827 -0.658205 -0.409058 2 6 0 -2.553209 0.657326 -0.409481 3 1 0 -3.419249 -1.225939 -0.125657 4 1 0 -1.683365 -1.219976 -0.689912 5 1 0 -1.684096 1.219430 -0.690767 6 1 0 -3.419960 1.224741 -0.126452 7 6 0 1.019849 -1.527754 0.624741 8 1 0 1.085110 -2.595711 0.544752 9 1 0 0.419803 -1.149111 1.429451 10 6 0 1.648239 -0.738950 -0.228155 11 1 0 2.231310 -1.188039 -1.011728 12 6 0 1.649494 0.739600 -0.226895 13 6 0 1.018146 1.528028 0.624158 14 1 0 2.237053 1.189013 -1.006921 15 1 0 1.085931 2.596003 0.546530 16 1 0 0.412782 1.149048 1.424715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315532 0.000000 3 H 1.073929 2.092192 0.000000 4 H 1.072581 2.087950 1.825298 0.000000 5 H 2.087958 1.072586 3.051219 2.439407 0.000000 6 H 2.092194 1.073928 2.450680 3.051212 1.825295 7 C 3.819538 4.314039 4.512181 3.021656 4.072947 8 H 4.230635 4.972945 4.755521 3.328888 4.873430 9 H 3.529537 3.934932 4.142775 2.986643 3.812047 10 C 4.205735 4.431099 5.091867 3.397675 3.892779 11 H 4.850969 5.163303 5.719736 3.928010 4.607529 12 C 4.432443 4.207472 5.437440 3.893877 3.399741 13 C 4.312656 3.818522 5.276081 4.071421 3.020989 14 H 5.168424 4.856566 6.213081 4.612310 3.933991 15 H 4.974292 4.232702 5.946068 4.874371 3.331502 16 H 3.927305 3.521814 4.767460 3.804965 2.979449 6 7 8 9 10 6 H 0.000000 7 C 5.277539 0.000000 8 H 5.944917 1.072936 0.000000 9 H 4.774912 1.072839 1.821532 0.000000 10 C 5.436274 1.320801 2.088554 2.103555 0.000000 11 H 6.208226 2.064237 2.391222 3.040136 1.075006 12 C 5.093605 2.502525 3.469621 2.796936 1.478552 13 C 4.511339 3.055782 4.125048 2.858948 2.502528 14 H 5.725233 3.394809 4.249565 3.834727 2.161070 15 H 4.757764 4.125028 5.191715 3.905017 3.469617 16 H 4.135428 2.858978 3.905071 2.298174 2.796939 11 12 13 14 15 11 H 0.000000 12 C 2.161079 0.000000 13 C 3.394836 1.320800 0.000000 14 H 2.377064 1.075006 2.064240 0.000000 15 H 4.249592 2.088546 1.072936 2.391216 0.000000 16 H 3.834745 2.103549 1.072839 3.040134 1.821543 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): 4.1044468 1.6247878 1.2723531 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 199.4954089709 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) = -231.656340202 A.U. after 8 cycles Convg = 0.3293D-08 -V/T = 2.0021 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000442639 0.000088900 -0.000066007 2 6 -0.000444785 -0.000087421 -0.000073068 3 1 -0.000166741 -0.000042437 -0.000051110 4 1 0.000086685 -0.000039573 0.000040857 5 1 0.000085561 0.000039272 0.000039812 6 1 -0.000167775 0.000042960 -0.000052112 7 6 0.000299604 -0.000000477 0.000084194 8 1 0.000022749 -0.000000143 0.000004643 9 1 0.000041098 -0.000000499 0.000017372 10 6 0.000156466 -0.000001760 -0.000020863 11 1 0.000000102 0.000000299 -0.000010808 12 6 0.000183675 0.000001749 0.000000841 13 6 0.000279802 -0.000001047 0.000072744 14 1 0.000009477 -0.000000140 -0.000003790 15 1 0.000025509 0.000000053 0.000007119 16 1 0.000031212 0.000000265 0.000010175 ------------------------------------------------------------------- Cartesian Forces: Max 0.000444785 RMS 0.000124896 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000003898 Magnitude of corrector gradient = 0.0008190885 Magnitude of analytic gradient = 0.0008653038 Magnitude of difference = 0.0002541446 Angle between gradients (degrees)= 17.0710 Pt 72 Step number 5 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 52 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26207 NET REACTION COORDINATE UP TO THIS POINT = 13.75495 # OF POINTS ALONG THE PATH = 72 # OF STEPS = 5 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.569255 -0.658166 -0.411309 2 6 0 -2.569768 0.657352 -0.412049 3 1 0 -3.449630 -1.225958 -0.167408 4 1 0 -1.685874 -1.219728 -0.652953 5 1 0 -1.686864 1.219309 -0.654455 6 1 0 -3.450581 1.224776 -0.168800 7 6 0 1.030974 -1.527848 0.627832 8 1 0 1.094562 -2.595796 0.546488 9 1 0 0.437836 -1.149280 1.437826 10 6 0 1.653908 -0.738969 -0.229053 11 1 0 2.230858 -1.188008 -1.017212 12 6 0 1.656395 0.739622 -0.226818 13 6 0 1.028379 1.528054 0.626731 14 1 0 2.241570 1.189036 -1.008622 15 1 0 1.096842 2.596009 0.549589 16 1 0 0.425545 1.149093 1.429282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315518 0.000000 3 H 1.075609 2.093051 0.000000 4 H 1.074294 2.088715 1.829379 0.000000 5 H 2.088695 1.074279 3.053504 2.439038 0.000000 6 H 2.093087 1.075627 2.450734 3.053554 1.829369 7 C 3.846793 4.338409 4.560631 3.019372 4.071581 8 H 4.253863 4.992903 4.799561 3.326116 4.871717 9 H 3.564140 3.966313 4.206547 2.981016 3.808175 10 C 4.227867 4.452262 5.127090 3.400729 3.895712 11 H 4.867128 5.178570 5.743827 3.933761 4.612517 12 C 4.454657 4.231020 5.471611 3.897615 3.404461 13 C 4.335903 3.844977 5.316747 4.068791 3.018162 14 H 5.187772 4.877249 6.239358 4.620980 3.944482 15 H 4.995323 4.257601 5.982635 4.873342 3.330772 16 H 3.952568 3.550241 4.817392 3.795405 2.968023 6 7 8 9 10 6 H 0.000000 7 C 5.319389 0.000000 8 H 5.980530 1.072927 0.000000 9 H 4.830856 1.072948 1.821588 0.000000 10 C 5.469528 1.320844 2.088574 2.103728 0.000000 11 H 6.230576 2.064312 2.391275 3.040336 1.075036 12 C 5.130297 2.502599 3.469679 2.797120 1.478595 13 C 4.559159 3.055903 4.125161 2.859149 2.502607 14 H 5.753882 3.394847 4.249583 3.834878 2.161083 15 H 4.803689 4.125125 5.191807 3.905182 3.469681 16 H 4.193322 2.859175 3.905266 2.298422 2.797092 11 12 13 14 15 11 H 0.000000 12 C 2.161132 0.000000 13 C 3.394922 1.320823 0.000000 14 H 2.377085 1.074998 2.064254 0.000000 15 H 4.249664 2.088559 1.072925 2.391233 0.000000 16 H 3.834909 2.103646 1.072897 3.040217 1.821556 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): 4.1042899 1.6056825 1.2605901 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 199.1596181578 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) = -231.656407020 A.U. after 9 cycles Convg = 0.6434D-08 -V/T = 2.0022 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 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= 2.53D+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= 6.32D-01 2.55D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.42D-03 2.14D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.16D-05 1.50D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.99D-07 8.48D-05. 47 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.11D-10 3.72D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.68D-12 2.27D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 4.77D-15 1.20D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 54.37 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000404654 -0.000941632 -0.000066417 2 6 -0.000423198 0.000943379 -0.000076240 3 1 0.001010520 0.000444586 -0.000358767 4 1 -0.001074178 0.000437462 0.000338928 5 1 -0.001063145 -0.000426581 0.000333834 6 1 0.001020153 -0.000453958 -0.000363008 7 6 0.000302880 0.000023227 0.000112600 8 1 0.000016930 0.000001922 0.000007125 9 1 0.000076671 -0.000013308 -0.000011733 10 6 0.000091735 -0.000019592 -0.000031222 11 1 -0.000032105 0.000010123 0.000010148 12 6 0.000144880 0.000004185 0.000004796 13 6 0.000271240 -0.000010493 0.000084925 14 1 0.000001198 -0.000000030 0.000000412 15 1 0.000024090 -0.000000594 0.000008309 16 1 0.000036984 0.000001304 0.000006310 ------------------------------------------------------------------- Cartesian Forces: Max 0.001074178 RMS 0.000407382 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 NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.569329 -0.658153 -0.411661 2 6 0 -2.569877 0.657361 -0.412493 3 1 0 -3.447433 -1.225977 -0.166430 4 1 0 -1.688123 -1.219712 -0.654539 5 1 0 -1.689181 1.219361 -0.656233 6 1 0 -3.448450 1.224774 -0.167996 7 6 0 1.031601 -1.527844 0.628423 8 1 0 1.094719 -2.595791 0.546763 9 1 0 0.440009 -1.149272 1.439465 10 6 0 1.653297 -0.738963 -0.229312 11 1 0 2.228822 -1.188000 -1.018454 12 6 0 1.656144 0.739616 -0.226816 13 6 0 1.028746 1.528028 0.627183 14 1 0 2.240983 1.189044 -1.008853 15 1 0 1.097420 2.595982 0.550216 16 1 0 0.426184 1.149045 1.429912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315514 0.000000 3 H 1.074071 2.092274 0.000000 4 H 1.072783 2.087937 1.825777 0.000000 5 H 2.087950 1.072790 3.051399 2.439075 0.000000 6 H 2.092281 1.074070 2.450751 3.051391 1.825768 7 C 3.847705 4.339271 4.559020 3.022886 4.074327 8 H 4.254206 4.993239 4.797518 3.328803 4.873673 9 H 3.567069 3.969015 4.206778 2.986429 3.812588 10 C 4.227334 4.451794 5.124313 3.402503 3.897365 11 H 4.865305 5.176877 5.739971 3.933942 4.612737 12 C 4.454498 4.230898 5.469342 3.899492 3.406723 13 C 4.336442 3.845657 5.315124 4.071151 3.021517 14 H 5.187280 4.876751 6.236993 4.622285 3.946068 15 H 4.995964 4.258419 5.981358 4.875470 3.334029 16 H 3.953537 3.551421 4.816009 3.798190 2.971821 6 7 8 9 10 6 H 0.000000 7 C 5.318086 0.000000 8 H 5.978962 1.072923 0.000000 9 H 4.831163 1.072887 1.821533 0.000000 10 C 5.466977 1.320813 2.088567 2.103625 0.000000 11 H 6.227052 2.064228 2.391228 3.040184 1.074992 12 C 5.127935 2.502571 3.469664 2.797029 1.478584 13 C 4.557363 3.055874 4.125131 2.859082 2.502578 14 H 5.751344 3.394813 4.249570 3.834774 2.161081 15 H 4.802184 4.125092 5.191775 3.905109 3.469657 16 H 4.191877 2.859134 3.905213 2.298378 2.797035 11 12 13 14 15 11 H 0.000000 12 C 2.161101 0.000000 13 C 3.394866 1.320809 0.000000 14 H 2.377095 1.074990 2.064230 0.000000 15 H 4.249625 2.088550 1.072923 2.391214 0.000000 16 H 3.834811 2.103611 1.072885 3.040175 1.821551 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): 4.1034597 1.6055866 1.2606189 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 199.1737985398 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) = -231.656414961 A.U. after 8 cycles Convg = 0.9369D-08 -V/T = 2.0021 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000391917 0.000004009 -0.000070504 2 6 -0.000397290 -0.000000934 -0.000084626 3 1 -0.000049492 -0.000001180 -0.000066473 4 1 -0.000015845 -0.000000506 0.000054994 5 1 -0.000016994 0.000000982 0.000052581 6 1 -0.000050580 0.000001279 -0.000068690 7 6 0.000302231 -0.000001674 0.000108211 8 1 0.000019263 -0.000000074 0.000004561 9 1 0.000048487 -0.000000770 0.000024440 10 6 0.000093713 -0.000000891 -0.000041143 11 1 -0.000012803 0.000000485 -0.000017230 12 6 0.000150206 0.000000398 0.000002168 13 6 0.000261698 -0.000000952 0.000084994 14 1 0.000006931 0.000000096 -0.000003909 15 1 0.000024957 -0.000000148 0.000009384 16 1 0.000027437 -0.000000119 0.000011243 ------------------------------------------------------------------- Cartesian Forces: Max 0.000397290 RMS 0.000108141 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000156 Magnitude of corrector gradient = 0.0007513529 Magnitude of analytic gradient = 0.0007492194 Magnitude of difference = 0.0000063521 Angle between gradients (degrees)= 0.4569 Pt 73 Step number 2 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.570337 -0.658131 -0.411910 2 6 0 -2.570947 0.657376 -0.412888 3 1 0 -3.445710 -1.226010 -0.158934 4 1 0 -1.691669 -1.219721 -0.662169 5 1 0 -1.692851 1.219428 -0.664157 6 1 0 -3.446842 1.224828 -0.160772 7 6 0 1.032812 -1.527840 0.629039 8 1 0 1.095255 -2.595791 0.546885 9 1 0 0.443035 -1.149262 1.441425 10 6 0 1.653080 -0.738958 -0.229739 11 1 0 2.226895 -1.187995 -1.020155 12 6 0 1.656545 0.739613 -0.226753 13 6 0 1.029498 1.527987 0.627533 14 1 0 2.241537 1.189066 -1.008663 15 1 0 1.098668 2.595939 0.550988 16 1 0 0.426569 1.148970 1.429961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315508 0.000000 3 H 1.073667 2.092091 0.000000 4 H 1.072413 2.087765 1.824814 0.000000 5 H 2.087783 1.072423 3.050890 2.439150 0.000000 6 H 2.092097 1.073666 2.450839 3.050877 1.824804 7 C 3.850019 4.341412 4.557319 3.030668 4.080328 8 H 4.255629 4.994527 4.795295 3.335015 4.878120 9 H 3.571620 3.973224 4.205874 2.997838 3.821804 10 C 4.228116 4.452605 5.122489 3.406680 3.901186 11 H 4.864581 5.176239 5.737735 3.935010 4.613766 12 C 4.455839 4.232387 5.468207 3.903731 3.411745 13 C 4.338014 3.847551 5.313240 4.076516 3.029003 14 H 5.188678 4.878282 6.236939 4.625194 3.949559 15 H 4.997773 4.260652 5.980188 4.880265 3.341248 16 H 3.954686 3.552866 4.812448 3.804554 2.980308 6 7 8 9 10 6 H 0.000000 7 C 5.316792 0.000000 8 H 5.977337 1.072925 0.000000 9 H 4.830578 1.072907 1.821549 0.000000 10 C 5.465384 1.320820 2.088573 2.103651 0.000000 11 H 6.225074 2.064260 2.391257 3.040235 1.075014 12 C 5.126827 2.502552 3.469651 2.797012 1.478578 13 C 4.555322 3.055829 4.125090 2.859024 2.502561 14 H 5.751335 3.394799 4.249568 3.834751 2.161083 15 H 4.800855 4.125043 5.191732 3.905030 3.469646 16 H 4.188018 2.859076 3.905150 2.298319 2.796999 11 12 13 14 15 11 H 0.000000 12 C 2.161124 0.000000 13 C 3.394877 1.320805 0.000000 14 H 2.377133 1.074991 2.064229 0.000000 15 H 4.249652 2.088553 1.072923 2.391224 0.000000 16 H 3.834794 2.103596 1.072879 3.040165 1.821546 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): 4.1021102 1.6043889 1.2600197 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 199.1491734013 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) = -231.656414110 A.U. after 9 cycles Convg = 0.1886D-08 -V/T = 2.0021 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000366840 0.000242423 -0.000061417 2 6 -0.000372326 -0.000238667 -0.000076987 3 1 -0.000331756 -0.000115348 0.000004753 4 1 0.000256981 -0.000108833 -0.000011422 5 1 0.000254887 0.000108909 -0.000014457 6 1 -0.000333723 0.000115934 0.000001851 7 6 0.000284526 0.000007386 0.000096482 8 1 0.000018714 0.000001272 0.000005259 9 1 0.000060157 -0.000005849 0.000010831 10 6 0.000091248 -0.000011105 -0.000040258 11 1 -0.000020521 0.000005270 -0.000006566 12 6 0.000157565 0.000001523 0.000007853 13 6 0.000238632 -0.000002005 0.000067421 14 1 0.000012337 0.000000765 -0.000002441 15 1 0.000026870 -0.000000761 0.000009431 16 1 0.000023248 -0.000000912 0.000009667 ------------------------------------------------------------------- Cartesian Forces: Max 0.000372326 RMS 0.000143969 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000010480 Magnitude of corrector gradient = 0.0006805841 Magnitude of analytic gradient = 0.0009974495 Magnitude of difference = 0.0006961134 Angle between gradients (degrees)= 44.1891 Pt 73 Step number 3 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.569214 -0.658149 -0.411608 2 6 0 -2.569774 0.657363 -0.412463 3 1 0 -3.447595 -1.225978 -0.165877 4 1 0 -1.687753 -1.219727 -0.654954 5 1 0 -1.688838 1.219390 -0.656697 6 1 0 -3.448637 1.224776 -0.167489 7 6 0 1.031591 -1.527850 0.628421 8 1 0 1.094615 -2.595796 0.546693 9 1 0 0.440231 -1.149285 1.439601 10 6 0 1.653166 -0.738962 -0.229374 11 1 0 2.228509 -1.187991 -1.018626 12 6 0 1.656136 0.739615 -0.226793 13 6 0 1.028645 1.528028 0.627133 14 1 0 2.241163 1.189039 -1.008694 15 1 0 1.097460 2.595979 0.550260 16 1 0 0.425878 1.149047 1.429708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315513 0.000000 3 H 1.074415 2.092451 0.000000 4 H 1.073108 2.088117 1.826549 0.000000 5 H 2.088129 1.073114 3.051878 2.439118 0.000000 6 H 2.092459 1.074416 2.450755 3.051873 1.826539 7 C 3.847575 4.339173 4.559072 3.022717 4.074259 8 H 4.253993 4.993072 4.797481 3.328527 4.873541 9 H 3.567205 3.969162 4.206974 2.986710 3.812876 10 C 4.227084 4.451570 5.124352 3.402057 3.897017 11 H 4.864910 5.176513 5.739928 3.933239 4.612167 12 C 4.454378 4.230786 5.469491 3.899222 3.406443 13 C 4.336236 3.845444 5.315086 4.070961 3.021290 14 H 5.187325 4.876812 6.237357 4.622085 3.945850 15 H 4.995902 4.258364 5.981449 4.875403 3.333946 16 H 3.953098 3.550955 4.815645 3.797940 2.971542 6 7 8 9 10 6 H 0.000000 7 C 5.318163 0.000000 8 H 5.978960 1.072921 0.000000 9 H 4.831376 1.072861 1.821509 0.000000 10 C 5.467037 1.320800 2.088562 2.103581 0.000000 11 H 6.227027 2.064190 2.391203 3.040117 1.074972 12 C 5.128119 2.502568 3.469662 2.797005 1.478582 13 C 4.557351 3.055879 4.125135 2.859080 2.502573 14 H 5.751759 3.394804 4.249562 3.834744 2.161080 15 H 4.802328 4.125095 5.191776 3.905109 3.469649 16 H 4.191497 2.859147 3.905223 2.298398 2.797028 11 12 13 14 15 11 H 0.000000 12 C 2.161082 0.000000 13 C 3.394842 1.320806 0.000000 14 H 2.377084 1.074992 2.064229 0.000000 15 H 4.249600 2.088544 1.072923 2.391207 0.000000 16 H 3.834783 2.103608 1.072885 3.040175 1.821555 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): 4.1034222 1.6057054 1.2606941 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 199.1720486910 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) = -231.656414152 A.U. after 9 cycles Convg = 0.2161D-08 -V/T = 2.0022 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000401512 -0.000209528 -0.000067567 2 6 -0.000409597 0.000212674 -0.000082767 3 1 0.000185885 0.000101498 -0.000132134 4 1 -0.000242418 0.000096660 0.000118487 5 1 -0.000242270 -0.000095428 0.000115955 6 1 0.000186037 -0.000102088 -0.000134346 7 6 0.000304766 -0.000012097 0.000111235 8 1 0.000019065 -0.000001510 0.000002693 9 1 0.000036442 0.000004442 0.000039627 10 6 0.000096592 0.000009785 -0.000047019 11 1 -0.000004448 -0.000004537 -0.000030140 12 6 0.000153246 -0.000001213 0.000001947 13 6 0.000261789 0.000000920 0.000087620 14 1 0.000006582 -0.000000319 -0.000003402 15 1 0.000023534 0.000000372 0.000009599 16 1 0.000026307 0.000000367 0.000010212 ------------------------------------------------------------------- Cartesian Forces: Max 0.000409597 RMS 0.000140000 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000012294 Magnitude of corrector gradient = 0.0007778025 Magnitude of analytic gradient = 0.0009699468 Magnitude of difference = 0.0006095361 Angle between gradients (degrees)= 38.9010 Pt 73 Step number 4 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.569772 -0.658152 -0.411787 2 6 0 -2.570319 0.657358 -0.412612 3 1 0 -3.446622 -1.225999 -0.162831 4 1 0 -1.689758 -1.219734 -0.658288 5 1 0 -1.690816 1.219383 -0.659969 6 1 0 -3.447638 1.224794 -0.164384 7 6 0 1.031999 -1.527837 0.628612 8 1 0 1.095060 -2.595785 0.546922 9 1 0 0.440725 -1.149259 1.439880 10 6 0 1.653328 -0.738961 -0.229391 11 1 0 2.228512 -1.188003 -1.018780 12 6 0 1.656196 0.739615 -0.226884 13 6 0 1.029137 1.528023 0.627367 14 1 0 2.240747 1.189045 -1.009140 15 1 0 1.097791 2.595976 0.550389 16 1 0 0.426831 1.149035 1.430287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315511 0.000000 3 H 1.073916 2.092208 0.000000 4 H 1.072642 2.087874 1.825400 0.000000 5 H 2.087892 1.072652 3.051212 2.439117 0.000000 6 H 2.092210 1.073913 2.450794 3.051196 1.825392 7 C 3.848575 4.340037 4.558018 3.026384 4.076932 8 H 4.254942 4.993861 4.796554 3.331856 4.875776 9 H 3.568326 3.970136 4.205477 2.991026 3.816189 10 C 4.227808 4.452243 5.123585 3.404603 3.899206 11 H 4.865461 5.177024 5.739446 3.934947 4.613609 12 C 4.454968 4.231393 5.468683 3.901354 3.408846 13 C 4.337205 3.846517 5.314270 4.073753 3.025002 14 H 5.187491 4.876976 6.236573 4.623222 3.947155 15 H 4.996614 4.259183 5.980624 4.877599 3.337110 16 H 3.954591 3.552595 4.814816 3.801732 2.976331 6 7 8 9 10 6 H 0.000000 7 C 5.317233 0.000000 8 H 5.978200 1.072923 0.000000 9 H 4.830027 1.072884 1.821528 0.000000 10 C 5.466297 1.320812 2.088569 2.103620 0.000000 11 H 6.226577 2.064227 2.391231 3.040180 1.074993 12 C 5.127224 2.502565 3.469660 2.797019 1.478580 13 C 4.556350 3.055861 4.125119 2.859063 2.502571 14 H 5.750880 3.394812 4.249572 3.834768 2.161082 15 H 4.801246 4.125079 5.191763 3.905089 3.469652 16 H 4.190492 2.859118 3.905194 2.298356 2.797026 11 12 13 14 15 11 H 0.000000 12 C 2.161100 0.000000 13 C 3.394863 1.320809 0.000000 14 H 2.377099 1.074994 2.064234 0.000000 15 H 4.249625 2.088551 1.072923 2.391220 0.000000 16 H 3.834805 2.103611 1.072885 3.040180 1.821550 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): 4.1028616 1.6050881 1.2603711 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 199.1630588458 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) = -231.656414451 A.U. after 8 cycles Convg = 0.4234D-08 -V/T = 2.0021 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000381187 0.000093803 -0.000066422 2 6 -0.000385037 -0.000090585 -0.000080678 3 1 -0.000158650 -0.000043991 -0.000040492 4 1 0.000089819 -0.000041701 0.000030532 5 1 0.000087173 0.000040773 0.000028479 6 1 -0.000161070 0.000045375 -0.000042455 7 6 0.000294168 -0.000000321 0.000101775 8 1 0.000019844 -0.000000375 0.000004275 9 1 0.000047414 -0.000000375 0.000024150 10 6 0.000094569 -0.000002373 -0.000040686 11 1 -0.000011418 0.000000298 -0.000016784 12 6 0.000150545 0.000002656 0.000003607 13 6 0.000253229 -0.000003264 0.000078567 14 1 0.000007412 -0.000000240 -0.000001957 15 1 0.000025454 0.000000106 0.000009392 16 1 0.000027735 0.000000214 0.000008697 ------------------------------------------------------------------- Cartesian Forces: Max 0.000385037 RMS 0.000112419 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000004150 Magnitude of corrector gradient = 0.0007257555 Magnitude of analytic gradient = 0.0007788638 Magnitude of difference = 0.0002655553 Angle between gradients (degrees)= 19.9287 Pt 73 Step number 5 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 53 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26113 NET REACTION COORDINATE UP TO THIS POINT = 14.01609 # OF POINTS ALONG THE PATH = 73 # OF STEPS = 5 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.585859 -0.658057 -0.414335 2 6 0 -2.586724 0.657434 -0.415937 3 1 0 -3.474253 -1.226024 -0.203001 4 1 0 -1.694098 -1.219400 -0.623021 5 1 0 -1.695785 1.219399 -0.626289 6 1 0 -3.475856 1.224842 -0.206014 7 6 0 1.044581 -1.527972 0.633008 8 1 0 1.104005 -2.595911 0.548495 9 1 0 0.465302 -1.149502 1.453220 10 6 0 1.656968 -0.738970 -0.231423 11 1 0 2.221480 -1.187922 -1.028693 12 6 0 1.662905 0.739630 -0.226522 13 6 0 1.039496 1.527982 0.630486 14 1 0 2.246083 1.189096 -1.009768 15 1 0 1.110361 2.595904 0.555202 16 1 0 0.438291 1.148963 1.434284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315492 0.000000 3 H 1.075403 2.092956 0.000000 4 H 1.074195 2.088581 1.829047 0.000000 5 H 2.088539 1.074162 3.053230 2.438802 0.000000 6 H 2.093036 1.075442 2.450868 3.053338 1.829019 7 C 3.877341 4.366080 4.605425 3.028727 4.079642 8 H 4.277548 5.013568 4.837539 3.331157 4.876016 9 H 3.610937 4.009193 4.274227 2.996443 3.821825 10 C 4.247538 4.471343 5.154362 3.407903 3.902830 11 H 4.875316 5.186486 5.755397 3.936662 4.615419 12 C 4.476695 4.254642 5.500431 3.906978 3.416254 13 C 4.360460 3.873283 5.352866 4.073318 3.025966 14 H 5.207128 4.898093 6.261463 4.634161 3.960593 15 H 5.018994 4.285932 6.016701 4.879523 3.341428 16 H 3.978467 3.579893 4.860994 3.793248 2.967356 6 7 8 9 10 6 H 0.000000 7 C 5.358758 0.000000 8 H 6.011868 1.072925 0.000000 9 H 4.891145 1.073103 1.821694 0.000000 10 C 5.495733 1.320903 2.088605 2.103955 0.000000 11 H 6.241623 2.064456 2.391381 3.040646 1.075114 12 C 5.161658 2.502626 3.469705 2.797250 1.478620 13 C 4.602176 3.055959 4.125213 2.859285 2.502645 14 H 5.778224 3.394817 4.249566 3.834910 2.161092 15 H 4.846921 4.125134 5.191824 3.905202 3.469718 16 H 4.244630 2.859303 3.905366 2.298702 2.797150 11 12 13 14 15 11 H 0.000000 12 C 2.161235 0.000000 13 C 3.395011 1.320834 0.000000 14 H 2.377221 1.074984 2.064250 0.000000 15 H 4.249782 2.088577 1.072915 2.391255 0.000000 16 H 3.834977 2.103690 1.072936 3.040248 1.821565 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): 4.1007446 1.5865011 1.2490559 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 198.8273195075 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) = -231.656474221 A.U. after 10 cycles Convg = 0.5614D-08 -V/T = 2.0022 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 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= 2.53D+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= 6.30D-01 2.55D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.44D-03 2.13D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.17D-05 1.49D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.99D-07 8.46D-05. 47 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.12D-10 3.75D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.68D-12 2.28D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 4.76D-15 1.19D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 54.41 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 -0.000329855 -0.000829269 -0.000064258 2 6 -0.000370085 0.000833151 -0.000086535 3 1 0.000896175 0.000384957 -0.000274152 4 1 -0.000965577 0.000393202 0.000261685 5 1 -0.000941221 -0.000368824 0.000251594 6 1 0.000917056 -0.000405851 -0.000282787 7 6 0.000303511 0.000061987 0.000140701 8 1 0.000007682 0.000008916 0.000012144 9 1 0.000135724 -0.000038449 -0.000072550 10 6 0.000008272 -0.000059147 -0.000053446 11 1 -0.000085606 0.000032065 0.000054142 12 6 0.000131755 0.000005705 0.000020185 13 6 0.000234087 -0.000015604 0.000075892 14 1 0.000007525 0.000001873 0.000004908 15 1 0.000026468 -0.000004214 0.000010681 16 1 0.000024089 -0.000000498 0.000001796 ------------------------------------------------------------------- Cartesian Forces: Max 0.000965577 RMS 0.000360296 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 NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.585676 -0.658030 -0.414596 2 6 0 -2.586626 0.657458 -0.416420 3 1 0 -3.471949 -1.226058 -0.201328 4 1 0 -1.695907 -1.219336 -0.624969 5 1 0 -1.697759 1.219503 -0.628697 6 1 0 -3.473709 1.224820 -0.204761 7 6 0 1.045326 -1.527977 0.633683 8 1 0 1.103729 -2.595908 0.548528 9 1 0 0.468665 -1.149522 1.455520 10 6 0 1.655914 -0.738959 -0.231886 11 1 0 2.218083 -1.187877 -1.030654 12 6 0 1.662789 0.739618 -0.226332 13 6 0 1.039568 1.527937 0.630812 14 1 0 2.246451 1.189091 -1.009207 15 1 0 1.111186 2.595845 0.556111 16 1 0 0.437670 1.148887 1.434064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315489 0.000000 3 H 1.074067 2.092294 0.000000 4 H 1.072851 2.087876 1.825881 0.000000 5 H 2.087909 1.072866 3.051420 2.438843 0.000000 6 H 2.092309 1.074065 2.450881 3.051401 1.825856 7 C 3.878127 4.366911 4.603713 3.032132 4.082495 8 H 4.277229 5.013405 4.834833 3.333168 4.877658 9 H 3.614955 4.012996 4.275447 3.003112 3.827483 10 C 4.246295 4.470255 5.151037 3.408810 3.903864 11 H 4.871998 5.183413 5.750279 3.935085 4.614203 12 C 4.476418 4.254457 5.498185 3.908613 3.418401 13 C 4.360473 3.873463 5.350770 4.075208 3.028936 14 H 5.207194 4.898231 6.259850 4.635769 3.962639 15 H 5.019638 4.286837 6.015462 4.881632 3.344885 16 H 3.977828 3.579408 4.857982 3.794766 2.969853 6 7 8 9 10 6 H 0.000000 7 C 5.357476 0.000000 8 H 6.009854 1.072911 0.000000 9 H 4.892478 1.072932 1.821531 0.000000 10 C 5.492740 1.320825 2.088591 2.103678 0.000000 11 H 6.236963 2.064231 2.391265 3.040230 1.074985 12 C 5.159408 2.502574 3.469681 2.797036 1.478603 13 C 4.599971 3.055921 4.125165 2.859171 2.502588 14 H 5.776560 3.394739 4.249538 3.834647 2.161097 15 H 4.845606 4.125078 5.191764 3.905066 3.469667 16 H 4.241509 2.859275 3.905291 2.298717 2.797047 11 12 13 14 15 11 H 0.000000 12 C 2.161139 0.000000 13 C 3.394851 1.320813 0.000000 14 H 2.377235 1.074980 2.064230 0.000000 15 H 4.249659 2.088555 1.072911 2.391235 0.000000 16 H 3.834733 2.103648 1.072928 3.040211 1.821569 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): 4.0999435 1.5866647 1.2492463 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 198.8455036415 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) = -231.656480721 A.U. after 9 cycles Convg = 0.3046D-08 -V/T = 2.0021 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000329807 0.000003175 -0.000063318 2 6 -0.000341672 0.000003911 -0.000094493 3 1 -0.000036085 0.000000233 -0.000054302 4 1 -0.000017874 0.000001068 0.000045614 5 1 -0.000020412 0.000000080 0.000040281 6 1 -0.000038448 -0.000000117 -0.000059209 7 6 0.000309634 -0.000002236 0.000130971 8 1 0.000013650 0.000000241 0.000002512 9 1 0.000063606 -0.000001877 0.000032766 10 6 0.000013777 -0.000001223 -0.000075290 11 1 -0.000031955 0.000001501 -0.000026092 12 6 0.000143526 -0.000000365 0.000021750 13 6 0.000216727 -0.000003312 0.000078575 14 1 0.000013744 0.000000023 0.000003302 15 1 0.000026752 -0.000000755 0.000013225 16 1 0.000014837 -0.000000348 0.000003709 ------------------------------------------------------------------- Cartesian Forces: Max 0.000341672 RMS 0.000097213 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000085 Magnitude of corrector gradient = 0.0006753401 Magnitude of analytic gradient = 0.0006735101 Magnitude of difference = 0.0000096592 Angle between gradients (degrees)= 0.8057 Pt 74 Step number 2 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.586098 -0.657985 -0.414674 2 6 0 -2.587190 0.657499 -0.416833 3 1 0 -3.469991 -1.226083 -0.193581 4 1 0 -1.698457 -1.219283 -0.632315 5 1 0 -1.700590 1.219606 -0.636723 6 1 0 -3.472013 1.224874 -0.197636 7 6 0 1.046506 -1.528000 0.634385 8 1 0 1.103468 -2.595933 0.548160 9 1 0 0.472987 -1.149562 1.458507 10 6 0 1.655055 -0.738951 -0.232621 11 1 0 2.214394 -1.187844 -1.033463 12 6 0 1.663387 0.739613 -0.225932 13 6 0 1.039665 1.527872 0.630889 14 1 0 2.248604 1.189118 -1.007626 15 1 0 1.112590 2.595772 0.557245 16 1 0 0.435769 1.148773 1.432610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315485 0.000000 3 H 1.073725 2.092142 0.000000 4 H 1.072534 2.087723 1.825067 0.000000 5 H 2.087768 1.072555 3.050991 2.438894 0.000000 6 H 2.092154 1.073720 2.450961 3.050959 1.825038 7 C 3.879853 4.368662 4.601677 3.038857 4.087981 8 H 4.277335 5.013680 4.831480 3.337585 4.881089 9 H 3.620560 4.018339 4.275784 3.015222 3.837627 10 C 4.245830 4.469972 5.148293 3.411234 3.906353 11 H 4.869124 5.180803 5.746225 3.933486 4.613059 12 C 4.477390 4.255654 5.496961 3.912086 3.422789 13 C 4.360886 3.874190 5.347992 4.079198 3.034941 14 H 5.209388 4.900669 6.260846 4.639024 3.966690 15 H 5.021140 4.288835 6.014180 4.885866 3.351623 16 H 3.975992 3.577719 4.851743 3.798227 2.975095 6 7 8 9 10 6 H 0.000000 7 C 5.356079 0.000000 8 H 6.007479 1.072921 0.000000 9 H 4.893238 1.072994 1.821600 0.000000 10 C 5.490415 1.320845 2.088600 2.103759 0.000000 11 H 6.233381 2.064313 2.391319 3.040375 1.075040 12 C 5.158354 2.502550 3.469668 2.797029 1.478603 13 C 4.597119 3.055882 4.125129 2.859149 2.502567 14 H 5.777787 3.394698 4.249520 3.834586 2.161107 15 H 4.844357 4.125023 5.191721 3.904983 3.469660 16 H 4.234885 2.859245 3.905240 2.298783 2.796991 11 12 13 14 15 11 H 0.000000 12 C 2.161204 0.000000 13 C 3.394874 1.320804 0.000000 14 H 2.377348 1.074979 2.064224 0.000000 15 H 4.249714 2.088557 1.072917 2.391240 0.000000 16 H 3.834684 2.103621 1.072923 3.040190 1.821581 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): 4.0987769 1.5860951 1.2490134 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 198.8316817466 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) = -231.656480279 A.U. after 9 cycles Convg = 0.3385D-08 -V/T = 2.0021 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000308371 0.000206706 -0.000052775 2 6 -0.000320076 -0.000198182 -0.000087772 3 1 -0.000277831 -0.000096180 -0.000003767 4 1 0.000215224 -0.000091400 -0.000001088 5 1 0.000210230 0.000091230 -0.000007700 6 1 -0.000282632 0.000097919 -0.000010098 7 6 0.000290440 0.000015778 0.000128567 8 1 0.000010090 0.000007326 0.000006532 9 1 0.000098155 -0.000017816 -0.000004083 10 6 0.000011299 -0.000020932 -0.000079624 11 1 -0.000056506 0.000016002 0.000001746 12 6 0.000163508 -0.000005295 0.000026460 13 6 0.000185280 0.000000753 0.000063062 14 1 0.000022651 0.000000027 0.000005093 15 1 0.000029179 -0.000006128 0.000015041 16 1 0.000009359 0.000000192 0.000000406 ------------------------------------------------------------------- Cartesian Forces: Max 0.000320076 RMS 0.000126036 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000008542 Magnitude of corrector gradient = 0.0006162257 Magnitude of analytic gradient = 0.0008732035 Magnitude of difference = 0.0005897098 Angle between gradients (degrees)= 42.4198 Pt 74 Step number 3 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.585460 -0.658022 -0.414504 2 6 0 -2.586437 0.657464 -0.416374 3 1 0 -3.471875 -1.226055 -0.200439 4 1 0 -1.695557 -1.219341 -0.625614 5 1 0 -1.697467 1.219540 -0.629445 6 1 0 -3.473691 1.224814 -0.203968 7 6 0 1.045297 -1.527985 0.633669 8 1 0 1.103459 -2.595907 0.548379 9 1 0 0.469102 -1.149541 1.455746 10 6 0 1.655692 -0.738952 -0.231980 11 1 0 2.217492 -1.187849 -1.030945 12 6 0 1.662836 0.739612 -0.226250 13 6 0 1.039334 1.527930 0.630692 14 1 0 2.246960 1.189069 -1.008793 15 1 0 1.111228 2.595828 0.556199 16 1 0 0.436926 1.148883 1.433561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315488 0.000000 3 H 1.074344 2.092432 0.000000 4 H 1.073114 2.088025 1.826506 0.000000 5 H 2.088055 1.073125 3.051803 2.438886 0.000000 6 H 2.092452 1.074347 2.450872 3.051793 1.826480 7 C 3.877872 4.366723 4.603448 3.032051 4.082537 8 H 4.276758 5.013034 4.834346 3.332819 4.877509 9 H 3.615214 4.013280 4.275523 3.003777 3.828131 10 C 4.245849 4.469859 5.150747 3.408311 3.903505 11 H 4.871248 5.182722 5.749790 3.934111 4.613418 12 C 4.476252 4.254317 5.498160 3.908425 3.418265 13 C 4.360040 3.873019 5.350347 4.074976 3.028718 14 H 5.207419 4.898499 6.260298 4.635807 3.962744 15 H 5.019493 4.286710 6.015323 4.881623 3.344950 16 H 3.976816 3.578335 4.856852 3.794229 2.969280 6 7 8 9 10 6 H 0.000000 7 C 5.357312 0.000000 8 H 6.009512 1.072901 0.000000 9 H 4.892630 1.072861 1.821455 0.000000 10 C 5.492516 1.320796 2.088588 2.103567 0.000000 11 H 6.236537 2.064140 2.391226 3.040060 1.074929 12 C 5.159440 2.502561 3.469674 2.796964 1.478593 13 C 4.599557 3.055922 4.125157 2.859148 2.502570 14 H 5.777099 3.394710 4.249520 3.834557 2.161089 15 H 4.845515 4.125067 5.191747 3.905035 3.469643 16 H 4.240306 2.859294 3.905287 2.298756 2.797023 11 12 13 14 15 11 H 0.000000 12 C 2.161083 0.000000 13 C 3.394782 1.320814 0.000000 14 H 2.377203 1.074982 2.064243 0.000000 15 H 4.249594 2.088549 1.072904 2.391246 0.000000 16 H 3.834647 2.103647 1.072926 3.040219 1.821565 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): 4.0999728 1.5868936 1.2493874 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 198.8471459753 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) = -231.656479880 A.U. after 9 cycles Convg = 0.4624D-08 -V/T = 2.0022 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000337355 -0.000169414 -0.000060849 2 6 -0.000355121 0.000176667 -0.000094254 3 1 0.000155742 0.000082404 -0.000100512 4 1 -0.000203132 0.000080015 0.000090955 5 1 -0.000202759 -0.000076932 0.000085303 6 1 0.000156248 -0.000084093 -0.000105417 7 6 0.000317638 -0.000023076 0.000130610 8 1 0.000015863 -0.000006921 -0.000003689 9 1 0.000032509 0.000014015 0.000075463 10 6 0.000014967 0.000019372 -0.000083521 11 1 -0.000009347 -0.000013364 -0.000060228 12 6 0.000143524 0.000003775 0.000028674 13 6 0.000220115 -0.000005880 0.000076689 14 1 0.000012963 0.000000376 0.000005455 15 1 0.000025779 0.000004286 0.000012659 16 1 0.000012366 -0.000001230 0.000002661 ------------------------------------------------------------------- Cartesian Forces: Max 0.000355121 RMS 0.000122528 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000008960 Magnitude of corrector gradient = 0.0007016264 Magnitude of analytic gradient = 0.0008488981 Magnitude of difference = 0.0005036466 Angle between gradients (degrees)= 36.3641 Pt 74 Step number 4 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.585873 -0.658032 -0.414699 2 6 0 -2.586815 0.657453 -0.416489 3 1 0 -3.471071 -1.226077 -0.197683 4 1 0 -1.697136 -1.219358 -0.628738 5 1 0 -1.698973 1.219517 -0.632399 6 1 0 -3.472816 1.224832 -0.201049 7 6 0 1.045597 -1.527968 0.633856 8 1 0 1.103934 -2.595898 0.548675 9 1 0 0.469286 -1.149506 1.455921 10 6 0 1.655797 -0.738955 -0.231987 11 1 0 2.217598 -1.187878 -1.031005 12 6 0 1.662704 0.739615 -0.226427 13 6 0 1.039847 1.527935 0.630984 14 1 0 2.246068 1.189084 -1.009529 15 1 0 1.111452 2.595841 0.556272 16 1 0 0.438216 1.148884 1.434434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315487 0.000000 3 H 1.073940 2.092241 0.000000 4 H 1.072731 2.087821 1.825568 0.000000 5 H 2.087864 1.072752 3.051269 2.438878 0.000000 6 H 2.092246 1.073933 2.450913 3.051233 1.825544 7 C 3.878638 4.367345 4.602487 3.035122 4.084696 8 H 4.277626 5.013727 4.833645 3.335739 4.879407 9 H 3.615904 4.013823 4.273954 3.007335 3.830757 10 C 4.246375 4.470319 5.150072 3.410331 3.905180 11 H 4.871746 5.183171 5.749508 3.935474 4.614539 12 C 4.476524 4.254560 5.497310 3.909981 3.419940 13 C 4.360934 3.873966 5.349734 4.077449 3.031896 14 H 5.207045 4.898070 6.259216 4.636211 3.963144 15 H 5.020028 4.287282 6.014567 4.883457 3.347491 16 H 3.978612 3.580255 4.856621 3.798022 2.973947 6 7 8 9 10 6 H 0.000000 7 C 5.356401 0.000000 8 H 6.008886 1.072909 0.000000 9 H 4.891136 1.072920 1.821517 0.000000 10 C 5.491821 1.320822 2.088593 2.103662 0.000000 11 H 6.236250 2.064222 2.391267 3.040209 1.074980 12 C 5.158454 2.502568 3.469677 2.797020 1.478597 13 C 4.598726 3.055910 4.125152 2.859152 2.502579 14 H 5.775860 3.394734 4.249536 3.834632 2.161094 15 H 4.844452 4.125065 5.191750 3.905044 3.469658 16 H 4.239899 2.859261 3.905271 2.298701 2.797034 11 12 13 14 15 11 H 0.000000 12 C 2.161130 0.000000 13 C 3.394841 1.320814 0.000000 14 H 2.377229 1.074982 2.064237 0.000000 15 H 4.249651 2.088557 1.072908 2.391246 0.000000 16 H 3.834716 2.103647 1.072926 3.040214 1.821564 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): 4.0993657 1.5864539 1.2491725 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 198.8398838302 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) = -231.656479925 A.U. after 8 cycles Convg = 0.5058D-08 -V/T = 2.0021 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000322434 0.000077956 -0.000059173 2 6 -0.000330909 -0.000070658 -0.000090544 3 1 -0.000126767 -0.000034573 -0.000037005 4 1 0.000071652 -0.000034154 0.000029061 5 1 0.000065844 0.000032193 0.000024398 6 1 -0.000132097 0.000037611 -0.000041392 7 6 0.000304370 -0.000001974 0.000123576 8 1 0.000014733 -0.000001369 0.000001422 9 1 0.000058831 0.000000544 0.000037533 10 6 0.000014817 -0.000002472 -0.000075190 11 1 -0.000028339 -0.000000381 -0.000028819 12 6 0.000143561 0.000003308 0.000025263 13 6 0.000210461 -0.000006425 0.000070653 14 1 0.000014445 0.000000391 0.000004839 15 1 0.000027548 0.000000773 0.000012960 16 1 0.000014285 -0.000000770 0.000002416 ------------------------------------------------------------------- Cartesian Forces: Max 0.000330909 RMS 0.000100108 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000002768 Magnitude of corrector gradient = 0.0006543852 Magnitude of analytic gradient = 0.0006935659 Magnitude of difference = 0.0002140765 Angle between gradients (degrees)= 17.9728 Pt 74 Step number 5 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 54 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25879 NET REACTION COORDINATE UP TO THIS POINT = 14.27487 # OF POINTS ALONG THE PATH = 74 # OF STEPS = 5 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.600740 -0.657799 -0.417067 2 6 0 -2.602459 0.657662 -0.420768 3 1 0 -3.494430 -1.226129 -0.232424 4 1 0 -1.702794 -1.218741 -0.597316 5 1 0 -1.706166 1.219859 -0.604891 6 1 0 -3.497611 1.224889 -0.239383 7 6 0 1.060149 -1.528209 0.639904 8 1 0 1.110189 -2.596113 0.548572 9 1 0 0.505618 -1.149962 1.477645 10 6 0 1.655760 -0.738937 -0.236127 11 1 0 2.198344 -1.187620 -1.048986 12 6 0 1.670412 0.739605 -0.224637 13 6 0 1.048766 1.527726 0.633849 14 1 0 2.258004 1.189156 -1.004531 15 1 0 1.126801 2.595553 0.564157 16 1 0 0.441451 1.148534 1.433040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315468 0.000000 3 H 1.075069 2.092786 0.000000 4 H 1.073989 2.088410 1.828431 0.000000 5 H 2.088334 1.073921 3.052781 2.438614 0.000000 6 H 2.092955 1.075148 2.451029 3.053000 1.828359 7 C 3.908568 4.395196 4.647192 3.043080 4.093151 8 H 4.296569 5.030946 4.867168 3.335129 4.880980 9 H 3.671732 4.065909 4.350922 3.031052 3.852920 10 C 4.261116 4.485199 5.173183 3.411826 3.908378 11 H 4.869419 5.181451 5.751168 3.927322 4.608511 12 C 4.498055 4.278154 5.526279 3.918230 3.431693 13 C 4.381762 3.898804 5.382822 4.077982 3.036266 14 H 5.231036 4.924161 6.286513 4.653140 3.984382 15 H 5.043972 4.316581 6.049426 4.889219 3.359302 16 H 3.992575 3.597631 4.889167 3.784722 2.961505 6 7 8 9 10 6 H 0.000000 7 C 5.396838 0.000000 8 H 6.037611 1.072970 0.000000 9 H 4.961244 1.073493 1.822097 0.000000 10 C 5.514876 1.321034 2.088660 2.104468 0.000000 11 H 6.238555 2.064907 2.391678 3.041482 1.075386 12 C 5.190778 2.502565 3.469685 2.797315 1.478660 13 C 4.639374 3.055962 4.125178 2.859548 2.502612 14 H 5.806361 3.394568 4.249455 3.834518 2.161177 15 H 4.889742 4.124995 5.191715 3.905023 3.469737 16 H 4.280075 2.859511 3.905364 2.299823 2.797000 11 12 13 14 15 11 H 0.000000 12 C 2.161588 0.000000 13 C 3.395081 1.320824 0.000000 14 H 2.377941 1.074986 2.064261 0.000000 15 H 4.250039 2.088600 1.072939 2.391308 0.000000 16 H 3.834676 2.103677 1.072998 3.040274 1.821682 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): 4.0955685 1.5691788 1.2387883 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 198.5174328293 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) = -231.656539160 A.U. after 10 cycles Convg = 0.7143D-08 -V/T = 2.0022 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 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= 2.53D+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= 6.29D-01 2.55D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.46D-03 2.13D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.18D-05 1.49D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.99D-07 8.44D-05. 47 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.13D-10 3.79D-06. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.68D-12 2.29D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 4.71D-15 1.16D-08. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 54.44 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 -0.000242506 -0.000642925 -0.000047820 2 6 -0.000328381 0.000652278 -0.000101378 3 1 0.000685528 0.000285854 -0.000189445 4 1 -0.000778977 0.000324359 0.000189288 5 1 -0.000728062 -0.000272490 0.000169035 6 1 0.000728391 -0.000329854 -0.000207453 7 6 0.000306424 0.000152770 0.000217426 8 1 -0.000018632 0.000047015 0.000034848 9 1 0.000308109 -0.000123321 -0.000275963 10 6 -0.000106208 -0.000150485 -0.000112307 11 1 -0.000225211 0.000106807 0.000200292 12 6 0.000194283 -0.000015072 0.000043311 13 6 0.000140390 -0.000006042 0.000061472 14 1 0.000029235 -0.000003883 0.000025049 15 1 0.000029988 -0.000033022 0.000021965 16 1 0.000005630 0.000008012 -0.000028319 ------------------------------------------------------------------- Cartesian Forces: Max 0.000778977 RMS 0.000297220 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 NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.599790 -0.657758 -0.417006 2 6 0 -2.601655 0.657700 -0.421094 3 1 0 -3.491683 -1.226184 -0.229818 4 1 0 -1.703509 -1.218607 -0.599394 5 1 0 -1.707160 1.220044 -0.607775 6 1 0 -3.495133 1.224806 -0.237513 7 6 0 1.060660 -1.528213 0.640412 8 1 0 1.108778 -2.596055 0.548114 9 1 0 0.510136 -1.150029 1.480159 10 6 0 1.654048 -0.738892 -0.236788 11 1 0 2.193184 -1.187423 -1.051501 12 6 0 1.670553 0.739561 -0.224105 13 6 0 1.047978 1.527650 0.633716 14 1 0 2.260287 1.189029 -1.002420 15 1 0 1.127594 2.595403 0.565299 16 1 0 0.438143 1.148442 1.430944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315466 0.000000 3 H 1.074067 2.092309 0.000000 4 H 1.072910 2.087819 1.825981 0.000000 5 H 2.087899 1.072940 3.051460 2.438669 0.000000 6 H 2.092344 1.074064 2.451005 3.051416 1.825914 7 C 3.908289 4.395176 4.644604 3.045260 4.095329 8 H 4.294407 5.029275 4.862712 3.335130 4.881414 9 H 3.676031 4.070122 4.352513 3.038004 3.859161 10 C 4.258427 4.482794 5.168757 3.410982 3.908041 11 H 4.863715 5.176135 5.744073 3.922957 4.604941 12 C 4.497282 4.277531 5.523845 3.919128 3.433223 13 C 4.380210 3.897340 5.379388 4.078379 3.037550 14 H 5.231986 4.925315 6.286121 4.655193 3.987147 15 H 5.043944 4.316823 6.047682 4.890637 3.362075 16 H 3.988272 3.593222 4.882674 3.783103 2.960377 6 7 8 9 10 6 H 0.000000 7 C 5.394916 0.000000 8 H 6.034251 1.072903 0.000000 9 H 4.963106 1.072975 1.821558 0.000000 10 C 5.510914 1.320840 2.088647 2.103682 0.000000 11 H 6.232044 2.064295 2.391432 3.040288 1.074990 12 C 5.188445 2.502430 3.469618 2.796718 1.478599 13 C 4.635797 3.055897 4.125042 2.859319 2.502461 14 H 5.806136 3.394319 4.249351 3.833721 2.161156 15 H 4.888011 4.124844 5.191521 3.904675 3.469585 16 H 4.273200 2.859537 3.905176 2.300125 2.796746 11 12 13 14 15 11 H 0.000000 12 C 2.161248 0.000000 13 C 3.394565 1.320811 0.000000 14 H 2.377906 1.074980 2.064291 0.000000 15 H 4.249624 2.088568 1.072901 2.391365 0.000000 16 H 3.833923 2.103618 1.072973 3.040250 1.821643 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): 4.0953583 1.5701784 1.2394678 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 198.5534549830 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) = -231.656544503 A.U. after 9 cycles Convg = 0.6428D-08 -V/T = 2.0022 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000270794 0.000003020 -0.000042337 2 6 -0.000298073 0.000013086 -0.000112468 3 1 -0.000022457 0.000002369 -0.000044244 4 1 -0.000020381 0.000004248 0.000042259 5 1 -0.000025518 -0.000001051 0.000030250 6 1 -0.000027270 -0.000002645 -0.000055270 7 6 0.000352189 -0.000003528 0.000166922 8 1 0.000002426 0.000001892 -0.000002647 9 1 0.000099562 -0.000005004 0.000046859 10 6 -0.000107677 -0.000000233 -0.000140852 11 1 -0.000069076 0.000004706 -0.000042367 12 6 0.000195242 -0.000002863 0.000079525 13 6 0.000135427 -0.000009589 0.000047575 14 1 0.000037108 -0.000001585 0.000025253 15 1 0.000032833 -0.000003146 0.000021647 16 1 -0.000013538 0.000000325 -0.000020106 ------------------------------------------------------------------- Cartesian Forces: Max 0.000352189 RMS 0.000097708 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000386 Magnitude of corrector gradient = 0.0006773061 Magnitude of analytic gradient = 0.0006769429 Magnitude of difference = 0.0000257006 Angle between gradients (degrees)= 2.1746 Pt 75 Step number 2 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.599114 -0.657698 -0.416774 2 6 0 -2.601168 0.657759 -0.421305 3 1 0 -3.489255 -1.226206 -0.222881 4 1 0 -1.704325 -1.218500 -0.605261 5 1 0 -1.708347 1.220169 -0.614537 6 1 0 -3.493051 1.224850 -0.231392 7 6 0 1.061101 -1.528255 0.640802 8 1 0 1.107432 -2.596090 0.547223 9 1 0 0.513770 -1.150109 1.482779 10 6 0 1.652788 -0.738875 -0.237523 11 1 0 2.189146 -1.187347 -1.054207 12 6 0 1.671217 0.739548 -0.223367 13 6 0 1.046949 1.527570 0.633274 14 1 0 2.263907 1.189032 -0.999469 15 1 0 1.128352 2.595305 0.566303 16 1 0 0.433582 1.148311 1.427824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315466 0.000000 3 H 1.073847 2.092223 0.000000 4 H 1.072695 2.087705 1.825445 0.000000 5 H 2.087812 1.072741 3.051193 2.438690 0.000000 6 H 2.092242 1.073832 2.451074 3.051111 1.825375 7 C 3.908135 4.395332 4.641436 3.048968 4.098726 8 H 4.292452 5.027852 4.857898 3.336458 4.882840 9 H 3.679786 4.073913 4.351928 3.047054 3.867138 10 C 4.256454 4.481128 5.165106 3.411082 3.908609 11 H 4.859453 5.172242 5.739064 3.919392 4.602161 12 C 4.497269 4.277749 5.522197 3.920979 3.435907 13 C 4.378558 3.895826 5.375261 4.079752 3.040259 14 H 5.234398 4.928029 6.287713 4.658162 3.990982 15 H 5.044053 4.317264 6.045581 4.893028 3.366339 16 H 3.982645 3.587426 4.873583 3.782311 2.960449 6 7 8 9 10 6 H 0.000000 7 C 5.392645 0.000000 8 H 6.030777 1.072929 0.000000 9 H 4.963208 1.073075 1.821692 0.000000 10 C 5.507805 1.320859 2.088657 2.103786 0.000000 11 H 6.227606 2.064403 2.391494 3.040489 1.075072 12 C 5.187027 2.502391 3.469603 2.796680 1.478605 13 C 4.631510 3.055867 4.125002 2.859354 2.502419 14 H 5.808080 3.394242 4.249334 3.833551 2.161215 15 H 4.885881 4.124781 5.191472 3.904582 3.469571 16 H 4.263486 2.859578 3.905134 2.300475 2.796661 11 12 13 14 15 11 H 0.000000 12 C 2.161358 0.000000 13 C 3.394552 1.320804 0.000000 14 H 2.378184 1.075012 2.064326 0.000000 15 H 4.249681 2.088567 1.072925 2.391386 0.000000 16 H 3.833768 2.103630 1.073018 3.040312 1.821734 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): 4.0949902 1.5708170 1.2399138 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 198.5622720055 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) = -231.656544888 A.U. after 9 cycles Convg = 0.3354D-08 -V/T = 2.0022 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000259730 0.000137147 -0.000033686 2 6 -0.000282031 -0.000119008 -0.000108299 3 1 -0.000181005 -0.000057987 -0.000016853 4 1 0.000134116 -0.000058340 0.000016479 5 1 0.000121414 0.000055898 0.000003252 6 1 -0.000192793 0.000063525 -0.000029380 7 6 0.000323772 0.000013195 0.000183694 8 1 -0.000003540 0.000019734 0.000005838 9 1 0.000152567 -0.000032320 -0.000010108 10 6 -0.000093367 -0.000019716 -0.000156393 11 1 -0.000105293 0.000028521 -0.000002380 12 6 0.000223583 -0.000007416 0.000071750 13 6 0.000093630 -0.000005230 0.000052990 14 1 0.000033963 -0.000012439 0.000045378 15 1 0.000032256 -0.000020222 0.000029286 16 1 0.000002459 0.000014659 -0.000051567 ------------------------------------------------------------------- Cartesian Forces: Max 0.000323772 RMS 0.000111363 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000004230 Magnitude of corrector gradient = 0.0006458107 Magnitude of analytic gradient = 0.0007715426 Magnitude of difference = 0.0003949214 Angle between gradients (degrees)= 30.7553 Pt 75 Step number 3 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.599295 -0.657748 -0.416875 2 6 0 -2.601196 0.657709 -0.421015 3 1 0 -3.491035 -1.226172 -0.228136 4 1 0 -1.703160 -1.218614 -0.600739 5 1 0 -1.706889 1.220085 -0.609238 6 1 0 -3.494560 1.224797 -0.235942 7 6 0 1.060447 -1.528214 0.640336 8 1 0 1.108305 -2.596032 0.547960 9 1 0 0.510321 -1.150044 1.480191 10 6 0 1.653745 -0.738872 -0.236846 11 1 0 2.192587 -1.187353 -1.051657 12 6 0 1.670519 0.739542 -0.223993 13 6 0 1.047530 1.527632 0.633524 14 1 0 2.260823 1.188962 -1.001863 15 1 0 1.127404 2.595359 0.565367 16 1 0 0.437090 1.148431 1.430224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315465 0.000000 3 H 1.074211 2.092373 0.000000 4 H 1.073049 2.087907 1.826304 0.000000 5 H 2.087977 1.073070 3.051654 2.438716 0.000000 6 H 2.092418 1.074216 2.450984 3.051630 1.826236 7 C 3.907572 4.394582 4.643432 3.045266 4.095452 8 H 4.293500 5.028533 4.861355 3.334835 4.881308 9 H 3.675721 4.069901 4.351440 3.038827 3.859954 10 C 4.257621 4.482062 5.167814 3.410481 3.907691 11 H 4.862670 5.175163 5.743105 3.921881 4.604064 12 C 4.496769 4.277039 5.523196 3.918931 3.433106 13 C 4.379334 3.896412 5.378148 4.078182 3.037412 14 H 5.231950 4.925326 6.286127 4.655157 3.987212 15 H 5.043392 4.316237 6.046796 4.890633 3.362187 16 H 3.986690 3.591529 4.880479 3.782643 2.959930 6 7 8 9 10 6 H 0.000000 7 C 5.393980 0.000000 8 H 6.033208 1.072875 0.000000 9 H 4.962263 1.072850 1.821407 0.000000 10 C 5.510085 1.320800 2.088653 2.103496 0.000000 11 H 6.231171 2.064162 2.391405 3.040010 1.074896 12 C 5.187837 2.502393 3.469590 2.796576 1.478565 13 C 4.634465 3.055881 4.125000 2.859264 2.502415 14 H 5.806234 3.394225 4.249286 3.833510 2.161097 15 H 4.887033 4.124798 5.191456 3.904579 3.469536 16 H 4.270810 2.859532 3.905116 2.300184 2.796656 11 12 13 14 15 11 H 0.000000 12 C 2.161136 0.000000 13 C 3.394427 1.320809 0.000000 14 H 2.377816 1.074951 2.064283 0.000000 15 H 4.249505 2.088569 1.072878 2.391401 0.000000 16 H 3.833717 2.103561 1.072922 3.040179 1.821568 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): 4.0955062 1.5707164 1.2398012 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 198.5634393279 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) = -231.656543312 A.U. after 9 cycles Convg = 0.4625D-08 -V/T = 2.0022 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000274438 -0.000089102 -0.000040764 2 6 -0.000312037 0.000105273 -0.000113365 3 1 0.000077274 0.000044142 -0.000065748 4 1 -0.000118676 0.000047429 0.000064545 5 1 -0.000117972 -0.000040043 0.000051920 6 1 0.000078040 -0.000048357 -0.000076914 7 6 0.000369456 -0.000028033 0.000154823 8 1 0.000008332 -0.000017843 -0.000015807 9 1 0.000047496 0.000024879 0.000123213 10 6 -0.000112555 0.000020678 -0.000143628 11 1 -0.000031823 -0.000022791 -0.000099116 12 6 0.000186913 0.000004603 0.000100359 13 6 0.000152670 -0.000011482 0.000027972 14 1 0.000049054 0.000010313 0.000010508 15 1 0.000036089 0.000014655 0.000015755 16 1 -0.000037822 -0.000014322 0.000006248 ------------------------------------------------------------------- Cartesian Forces: Max 0.000369456 RMS 0.000109151 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000003593 Magnitude of corrector gradient = 0.0007029303 Magnitude of analytic gradient = 0.0007562178 Magnitude of difference = 0.0003046267 Angle between gradients (degrees)= 23.7396 Pt 75 Step number 4 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 55 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25419 NET REACTION COORDINATE UP TO THIS POINT = 14.52906 # OF POINTS ALONG THE PATH = 75 # OF STEPS = 4 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.610685 -0.657310 -0.418303 2 6 0 -2.613958 0.658119 -0.425871 3 1 0 -3.505811 -1.226286 -0.246304 4 1 0 -1.709734 -1.217540 -0.582166 5 1 0 -1.716161 1.220912 -0.597694 6 1 0 -3.511858 1.224858 -0.260525 7 6 0 1.076119 -1.528563 0.647678 8 1 0 1.108577 -2.596247 0.544619 9 1 0 0.560773 -1.150796 1.511288 10 6 0 1.648213 -0.738763 -0.243745 11 1 0 2.156648 -1.186633 -1.079613 12 6 0 1.680010 0.739434 -0.219653 13 6 0 1.052409 1.527134 0.634872 14 1 0 2.285045 1.188847 -0.986471 15 1 0 1.145258 2.594622 0.577074 16 1 0 0.423885 1.147664 1.417820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315455 0.000000 3 H 1.074508 2.092517 0.000000 4 H 1.073509 2.088096 1.827231 0.000000 5 H 2.088078 1.073451 3.052064 2.438510 0.000000 6 H 2.092741 1.074596 2.451193 3.052280 1.827081 7 C 3.935470 4.421624 4.678104 3.061083 4.111860 8 H 4.303441 5.038851 4.878005 3.333670 4.884130 9 H 3.744996 4.135659 4.430794 3.089047 3.906051 10 C 4.263252 4.488937 5.177031 3.408748 3.909555 11 H 4.842001 5.156469 5.723584 3.898373 4.585539 12 C 4.516682 4.299686 5.545945 3.930843 3.450900 13 C 4.393089 3.914411 5.397700 4.079687 3.045976 14 H 5.263011 4.959453 6.317810 4.681070 4.020178 15 H 5.066848 4.345992 6.075338 4.901775 3.384506 16 H 3.979685 3.587108 4.883386 3.761178 2.940656 6 7 8 9 10 6 H 0.000000 7 C 5.427310 0.000000 8 H 6.049589 1.073137 0.000000 9 H 5.036803 1.074296 1.823147 0.000000 10 C 5.521089 1.321253 2.088773 2.105336 0.000000 11 H 6.214350 2.065912 2.392404 3.043168 1.075996 12 C 5.214671 2.502150 3.469498 2.796751 1.478735 13 C 4.661077 3.055816 4.124751 2.860265 2.502247 14 H 5.842292 3.393561 4.249147 3.832211 2.161684 15 H 4.926109 4.124369 5.191100 3.904169 3.469606 16 H 4.279354 2.860196 3.904888 2.304429 2.796138 11 12 13 14 15 11 H 0.000000 12 C 2.162509 0.000000 13 C 3.394603 1.320821 0.000000 14 H 2.380769 1.075197 2.064602 0.000000 15 H 4.250342 2.088650 1.073076 2.391650 0.000000 16 H 3.832568 2.103763 1.073334 3.040761 1.822339 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): 4.0909405 1.5571021 1.2318055 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 198.2936437943 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) = -231.656619190 A.U. after 10 cycles Convg = 0.8146D-08 -V/T = 2.0022 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 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= 2.53D+01 3.13D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.27D-01 2.54D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.49D-03 2.12D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.19D-05 1.47D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.00D-07 8.46D-05. 47 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.17D-10 3.83D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.70D-12 2.29D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 4.77D-15 1.10D-08. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 54.46 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 -0.000169010 -0.000299483 -0.000009416 2 6 -0.000289759 0.000322308 -0.000125746 3 1 0.000303490 0.000124095 -0.000100942 4 1 -0.000411095 0.000180729 0.000114688 5 1 -0.000354820 -0.000116354 0.000082272 6 1 0.000348711 -0.000175751 -0.000131278 7 6 0.000296762 0.000296963 0.000406408 8 1 -0.000071661 0.000167017 0.000100599 9 1 0.000646861 -0.000318149 -0.000744422 10 6 -0.000226000 -0.000288496 -0.000259952 11 1 -0.000489255 0.000278809 0.000528288 12 6 0.000386703 -0.000045141 0.000039858 13 6 -0.000078780 -0.000005841 0.000102349 14 1 0.000000665 -0.000074964 0.000162386 15 1 0.000015505 -0.000140710 0.000066989 16 1 0.000091683 0.000094968 -0.000232082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000744422 RMS 0.000270977 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 NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.609332 -0.657316 -0.418033 2 6 0 -2.612662 0.658107 -0.425755 3 1 0 -3.503767 -1.226346 -0.245451 4 1 0 -1.709115 -1.217477 -0.582387 5 1 0 -1.715646 1.221051 -0.598257 6 1 0 -3.509923 1.224698 -0.259986 7 6 0 1.075829 -1.528499 0.647522 8 1 0 1.106841 -2.595990 0.544486 9 1 0 0.563143 -1.150863 1.511155 10 6 0 1.646899 -0.738640 -0.243910 11 1 0 2.153185 -1.186144 -1.080003 12 6 0 1.679885 0.739322 -0.219328 13 6 0 1.051417 1.527078 0.634471 14 1 0 2.286430 1.188390 -0.984875 15 1 0 1.145072 2.594365 0.577629 16 1 0 0.421390 1.147710 1.415816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315451 0.000000 3 H 1.074055 2.092306 0.000000 4 H 1.072932 2.087762 1.826028 0.000000 5 H 2.087922 1.072987 3.051492 2.438589 0.000000 6 H 2.092373 1.074049 2.451095 3.051405 1.825889 7 C 3.933800 4.420197 4.675617 3.060281 4.111487 8 H 4.300563 5.036389 4.874180 3.331628 4.882837 9 H 3.745658 4.136391 4.430702 3.090390 3.907490 10 C 4.260567 4.486405 5.173704 3.406857 3.908025 11 H 4.837296 5.151951 5.718321 3.894350 4.581978 12 C 4.515248 4.298275 5.543896 3.930165 3.450403 13 C 4.390948 3.912118 5.394934 4.078463 3.044653 14 H 5.262740 4.959326 6.316968 4.681301 4.020840 15 H 5.065602 4.344702 6.073467 4.901241 3.384140 16 H 3.975726 3.582815 4.878812 3.758454 2.937481 6 7 8 9 10 6 H 0.000000 7 C 5.425200 0.000000 8 H 6.046432 1.072900 0.000000 9 H 5.036874 1.072995 1.821661 0.000000 10 C 5.517949 1.320852 2.088774 2.103499 0.000000 11 H 6.209298 2.064521 2.391959 3.040326 1.075006 12 C 5.212615 2.501864 3.469307 2.795440 1.478534 13 C 4.658037 3.055703 4.124422 2.859782 2.501925 14 H 5.841617 3.392899 4.248754 3.830403 2.161360 15 H 4.924080 4.124039 5.190602 3.903441 3.469248 16 H 4.274279 2.860185 3.904401 2.304912 2.795511 11 12 13 14 15 11 H 0.000000 12 C 2.161525 0.000000 13 C 3.393359 1.320797 0.000000 14 H 2.380171 1.074998 2.064521 0.000000 15 H 4.249269 2.088625 1.072896 2.391837 0.000000 16 H 3.830809 2.103399 1.073012 3.040287 1.821836 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): 4.0919210 1.5586433 1.2327612 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 198.3502190890 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) = -231.656623827 A.U. after 9 cycles Convg = 0.3940D-08 -V/T = 2.0022 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000222914 0.000014595 -0.000006755 2 6 -0.000276197 0.000016170 -0.000140101 3 1 -0.000021816 0.000000052 -0.000035608 4 1 -0.000011883 0.000004299 0.000044707 5 1 -0.000020574 0.000002731 0.000021751 6 1 -0.000030009 -0.000001427 -0.000056688 7 6 0.000446421 -0.000008232 0.000206010 8 1 -0.000013800 0.000002490 -0.000011021 9 1 0.000148948 -0.000004073 0.000077324 10 6 -0.000277334 0.000012196 -0.000231855 11 1 -0.000118875 0.000006777 -0.000073840 12 6 0.000310677 -0.000012469 0.000183286 13 6 0.000024405 -0.000022682 -0.000015592 14 1 0.000080836 -0.000004305 0.000060438 15 1 0.000043731 -0.000005208 0.000035052 16 1 -0.000061616 -0.000000915 -0.000057109 ------------------------------------------------------------------- Cartesian Forces: Max 0.000446421 RMS 0.000123140 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000001116 Magnitude of corrector gradient = 0.0008585177 Magnitude of analytic gradient = 0.0008531408 Magnitude of difference = 0.0000320959 Angle between gradients (degrees)= 2.1185 Pt 76 Step number 2 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.608493 -0.657280 -0.417771 2 6 0 -2.611955 0.658143 -0.425788 3 1 0 -3.502371 -1.226363 -0.242769 4 1 0 -1.708701 -1.217402 -0.584240 5 1 0 -1.715485 1.221141 -0.600679 6 1 0 -3.508772 1.224698 -0.257846 7 6 0 1.075527 -1.528525 0.647444 8 1 0 1.105970 -2.596005 0.544036 9 1 0 0.563536 -1.150904 1.511515 10 6 0 1.646398 -0.738612 -0.244039 11 1 0 2.152148 -1.186062 -1.080498 12 6 0 1.680109 0.739302 -0.218899 13 6 0 1.050412 1.527026 0.634026 14 1 0 2.288316 1.188351 -0.983199 15 1 0 1.144786 2.594299 0.577829 16 1 0 0.418509 1.147623 1.413918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315452 0.000000 3 H 1.074011 2.092295 0.000000 4 H 1.072881 2.087735 1.825907 0.000000 5 H 2.087915 1.072945 3.051449 2.438608 0.000000 6 H 2.092348 1.073998 2.451116 3.051334 1.825767 7 C 3.932653 4.419374 4.673429 3.060355 4.111962 8 H 4.298949 5.035176 4.871528 3.331055 4.882785 9 H 3.745341 4.136367 4.428861 3.091872 3.909208 10 C 4.259213 4.485256 5.171821 3.406122 3.907696 11 H 4.835548 5.150380 5.716381 3.892739 4.580769 12 C 4.514654 4.297813 5.542789 3.930165 3.450795 13 C 4.389198 3.910383 5.392380 4.077838 3.044380 14 H 5.263535 4.960290 6.317526 4.682196 4.022166 15 H 5.064691 4.343852 6.071813 4.901210 3.384612 16 H 3.971839 3.578802 4.873780 3.756461 2.935633 6 7 8 9 10 6 H 0.000000 7 C 5.423614 0.000000 8 H 6.044554 1.072908 0.000000 9 H 5.035655 1.073011 1.821693 0.000000 10 C 5.516390 1.320832 2.088787 2.103460 0.000000 11 H 6.207620 2.064504 2.391974 3.040305 1.075015 12 C 5.211680 2.501821 3.469290 2.795344 1.478512 13 C 4.655427 3.055684 4.124387 2.859781 2.501862 14 H 5.842404 3.392826 4.248733 3.830219 2.161389 15 H 4.922374 4.123994 5.190559 3.903354 3.469204 16 H 4.268990 2.860232 3.904362 2.305165 2.795428 11 12 13 14 15 11 H 0.000000 12 C 2.161527 0.000000 13 C 3.393267 1.320798 0.000000 14 H 2.380304 1.075042 2.064588 0.000000 15 H 4.249230 2.088627 1.072911 2.391894 0.000000 16 H 3.830627 2.103438 1.073070 3.040396 1.821921 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): 4.0922900 1.5594948 1.2332748 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 198.3661788857 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) = -231.656624104 A.U. after 8 cycles Convg = 0.8000D-08 -V/T = 2.0022 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000223601 0.000042145 -0.000005377 2 6 -0.000273825 -0.000010362 -0.000139686 3 1 -0.000054920 -0.000010129 -0.000030359 4 1 0.000022768 -0.000009715 0.000039836 5 1 0.000008625 0.000011976 0.000016331 6 1 -0.000067715 0.000013373 -0.000051950 7 6 0.000422256 -0.000013865 0.000231698 8 1 -0.000015170 0.000009429 -0.000012526 9 1 0.000160307 -0.000012453 0.000073063 10 6 -0.000247856 0.000005615 -0.000256835 11 1 -0.000124142 0.000010547 -0.000074325 12 6 0.000322295 0.000003303 0.000174786 13 6 0.000001766 -0.000024499 0.000002033 14 1 0.000064811 -0.000015313 0.000085330 15 1 0.000040682 -0.000015555 0.000039953 16 1 -0.000036280 0.000015506 -0.000091973 ------------------------------------------------------------------- Cartesian Forces: Max 0.000422256 RMS 0.000123590 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000393 Magnitude of corrector gradient = 0.0008480652 Magnitude of analytic gradient = 0.0008562575 Magnitude of difference = 0.0001113527 Angle between gradients (degrees)= 7.4720 Pt 76 Step number 3 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.608675 -0.657314 -0.417902 2 6 0 -2.612042 0.658109 -0.425680 3 1 0 -3.502963 -1.226350 -0.244469 4 1 0 -1.708584 -1.217475 -0.583047 5 1 0 -1.715192 1.221079 -0.599036 6 1 0 -3.509194 1.224681 -0.259115 7 6 0 1.075487 -1.528496 0.647437 8 1 0 1.106296 -2.595971 0.544328 9 1 0 0.563039 -1.150855 1.511163 10 6 0 1.646548 -0.738615 -0.243953 11 1 0 2.152659 -1.186081 -1.080138 12 6 0 1.679727 0.739303 -0.219235 13 6 0 1.050939 1.527065 0.634302 14 1 0 2.286684 1.188321 -0.984429 15 1 0 1.144741 2.594333 0.577659 16 1 0 0.420484 1.147699 1.415224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315450 0.000000 3 H 1.074073 2.092311 0.000000 4 H 1.072948 2.087778 1.826065 0.000000 5 H 2.087937 1.072999 3.051517 2.438616 0.000000 6 H 2.092379 1.074072 2.451082 3.051435 1.825925 7 C 3.932805 4.419354 4.674291 3.059718 4.111174 8 H 4.299452 5.035473 4.872713 3.330882 4.882413 9 H 3.744949 4.135801 4.429483 3.090376 3.907602 10 C 4.259552 4.485471 5.172557 3.406053 3.907401 11 H 4.836161 5.150896 5.717170 3.893235 4.581065 12 C 4.514465 4.297498 5.542987 3.929629 3.449903 13 C 4.389922 3.911019 5.393659 4.077916 3.044048 14 H 5.262306 4.958916 6.316502 4.680932 4.020525 15 H 5.064828 4.343855 6.072452 4.900876 3.383734 16 H 3.974195 3.581178 4.876897 3.757667 2.936620 6 7 8 9 10 6 H 0.000000 7 C 5.424124 0.000000 8 H 6.045300 1.072886 0.000000 9 H 5.035885 1.072958 1.821609 0.000000 10 C 5.516922 1.320832 2.088787 2.103417 0.000000 11 H 6.208255 2.064476 2.391977 3.040226 1.074980 12 C 5.211725 2.501827 3.469280 2.795347 1.478497 13 C 4.656655 3.055688 4.124389 2.859753 2.501877 14 H 5.841199 3.392798 4.248680 3.830232 2.161287 15 H 4.922931 4.124001 5.190554 3.903363 3.469207 16 H 4.272201 2.860165 3.904339 2.304968 2.795403 11 12 13 14 15 11 H 0.000000 12 C 2.161463 0.000000 13 C 3.393266 1.320783 0.000000 14 H 2.380107 1.074959 2.064486 0.000000 15 H 4.249203 2.088633 1.072879 2.391866 0.000000 16 H 3.830639 2.103316 1.072955 3.040179 1.821762 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): 4.0920986 1.5593514 1.2331999 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 198.3645735674 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) = -231.656623007 A.U. after 8 cycles Convg = 0.5379D-08 -V/T = 2.0022 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000224649 -0.000000179 -0.000006835 2 6 -0.000283517 0.000030957 -0.000141569 3 1 -0.000009489 0.000005678 -0.000037942 4 1 -0.000024779 0.000011152 0.000047819 5 1 -0.000030918 -0.000002746 0.000024551 6 1 -0.000015492 -0.000008178 -0.000059087 7 6 0.000449077 -0.000012883 0.000215859 8 1 -0.000010950 -0.000006885 -0.000018036 9 1 0.000133008 0.000003217 0.000101561 10 6 -0.000275792 0.000004754 -0.000245623 11 1 -0.000108095 -0.000002057 -0.000090186 12 6 0.000308236 -0.000010002 0.000192151 13 6 0.000036145 -0.000014392 -0.000025383 14 1 0.000097976 0.000010062 0.000039626 15 1 0.000048811 0.000006964 0.000029242 16 1 -0.000089573 -0.000015463 -0.000026147 ------------------------------------------------------------------- Cartesian Forces: Max 0.000449077 RMS 0.000125226 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000014 Magnitude of corrector gradient = 0.0008684000 Magnitude of analytic gradient = 0.0008675926 Magnitude of difference = 0.0000721252 Angle between gradients (degrees)= 4.7620 Pt 76 Step number 4 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 56 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25747 NET REACTION COORDINATE UP TO THIS POINT = 14.78653 # OF POINTS ALONG THE PATH = 76 # OF STEPS = 4 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.615867 -0.656791 -0.418076 2 6 0 -2.620971 0.658599 -0.430158 3 1 0 -3.512424 -1.226493 -0.257468 4 1 0 -1.711886 -1.216168 -0.566360 5 1 0 -1.721903 1.222240 -0.591183 6 1 0 -3.521859 1.224575 -0.280201 7 6 0 1.089663 -1.528840 0.654209 8 1 0 1.101290 -2.595906 0.539008 9 1 0 0.617654 -1.151839 1.543442 10 6 0 1.637881 -0.738319 -0.251657 11 1 0 2.109115 -1.184578 -1.110574 12 6 0 1.689866 0.739020 -0.213219 13 6 0 1.051602 1.526385 0.633728 14 1 0 2.318539 1.187579 -0.961870 15 1 0 1.161665 2.593120 0.590637 16 1 0 0.395455 1.146822 1.394411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315455 0.000000 3 H 1.074323 2.092387 0.000000 4 H 1.073346 2.087998 1.826871 0.000000 5 H 2.088036 1.073286 3.051824 2.438555 0.000000 6 H 2.092694 1.074437 2.451192 3.052067 1.826625 7 C 3.954899 4.441795 4.701253 3.071845 4.126057 8 H 4.300400 5.038483 4.878117 3.322571 4.881188 9 H 3.814221 4.202555 4.506261 3.143590 3.958080 10 C 4.257783 4.485651 5.173393 3.398282 3.904769 11 H 4.804536 5.121912 5.686058 3.859691 4.554036 12 C 4.530959 4.317041 5.561387 3.939465 3.466486 13 C 4.395780 3.920804 5.403972 4.074147 3.047170 14 H 5.295827 4.996128 6.350123 4.709433 4.057559 15 H 5.084208 4.369522 6.095559 4.909848 3.404552 16 H 3.950467 3.558965 4.861363 3.724141 2.903700 6 7 8 9 10 6 H 0.000000 7 C 5.451656 0.000000 8 H 6.053155 1.073330 0.000000 9 H 5.109656 1.075015 1.824314 0.000000 10 C 5.520570 1.321385 2.088950 2.105764 0.000000 11 H 6.180729 2.066944 2.393466 3.044557 1.076543 12 C 5.234723 2.501172 3.469006 2.794788 1.478753 13 C 4.673640 3.055531 4.123679 2.861603 2.501303 14 H 5.880161 3.391280 4.248423 3.826549 2.162587 15 H 4.956478 4.123078 5.189634 3.902371 3.469111 16 H 4.260953 2.861641 3.903579 2.314178 2.794087 11 12 13 14 15 11 H 0.000000 12 C 2.163618 0.000000 13 C 3.392675 1.320850 0.000000 14 H 2.386022 1.075600 2.065394 0.000000 15 H 4.250033 2.088748 1.073263 2.392526 0.000000 16 H 3.827140 2.103871 1.073888 3.041706 1.823433 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): 4.0898114 1.5502083 1.2278909 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 198.1709072208 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) = -231.656728069 A.U. after 10 cycles Convg = 0.8931D-08 -V/T = 2.0022 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 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 3.12D+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= 6.25D-01 2.54D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.52D-03 2.11D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.20D-05 1.45D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.01D-07 8.49D-05. 47 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.27D-10 3.87D-06. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.74D-12 2.27D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 4.90D-15 1.02D-08. Inverted reduced A of dimension 312 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 -0.000140794 -0.000174596 0.000024740 2 6 -0.000316091 0.000214211 -0.000170251 3 1 0.000183159 0.000066938 -0.000060544 4 1 -0.000288984 0.000141235 0.000090026 5 1 -0.000219024 -0.000056933 0.000044045 6 1 0.000240996 -0.000134839 -0.000103456 7 6 0.000350851 0.000375933 0.000665592 8 1 -0.000116737 0.000302204 0.000171735 9 1 0.000887572 -0.000498527 -0.001190129 10 6 -0.000357327 -0.000345997 -0.000486430 11 1 -0.000686281 0.000434816 0.000818501 12 6 0.000624478 -0.000046269 0.000037424 13 6 -0.000311595 -0.000040092 0.000192350 14 1 -0.000111525 -0.000197231 0.000385729 15 1 -0.000029608 -0.000277355 0.000124290 16 1 0.000290910 0.000236502 -0.000543623 ------------------------------------------------------------------- Cartesian Forces: Max 0.001190129 RMS 0.000378769 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 NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.614797 -0.656779 -0.417779 2 6 0 -2.619940 0.658599 -0.429995 3 1 0 -3.510634 -1.226563 -0.255274 4 1 0 -1.711533 -1.216057 -0.567835 5 1 0 -1.721609 1.222359 -0.592927 6 1 0 -3.520139 1.224451 -0.278265 7 6 0 1.089300 -1.528748 0.653772 8 1 0 1.099679 -2.595476 0.539276 9 1 0 0.619139 -1.151982 1.541677 10 6 0 1.636994 -0.738121 -0.251554 11 1 0 2.106759 -1.183746 -1.109734 12 6 0 1.689866 0.738821 -0.212855 13 6 0 1.050726 1.526282 0.633223 14 1 0 2.319650 1.186786 -0.960129 15 1 0 1.160940 2.592674 0.591124 16 1 0 0.393717 1.146912 1.392089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315444 0.000000 3 H 1.074051 2.092294 0.000000 4 H 1.072938 2.087712 1.826080 0.000000 5 H 2.087971 1.073020 3.051531 2.438567 0.000000 6 H 2.092399 1.074043 2.451140 3.051391 1.825849 7 C 3.953339 4.440439 4.698625 3.071606 4.126022 8 H 4.297887 5.036274 4.874446 3.321356 4.880309 9 H 3.813533 4.202062 4.504400 3.144229 3.958930 10 C 4.255817 4.483767 5.170751 3.397219 3.903874 11 H 4.800998 5.118395 5.682168 3.856689 4.551135 12 C 4.529881 4.316019 5.559652 3.939172 3.466472 13 C 4.393907 3.918814 5.401258 4.073456 3.046581 14 H 5.295437 4.995956 6.349275 4.709352 4.058063 15 H 5.082619 4.367881 6.093157 4.909249 3.404237 16 H 3.947161 3.555358 4.857071 3.722499 2.901824 6 7 8 9 10 6 H 0.000000 7 C 5.449378 0.000000 8 H 6.050035 1.072906 0.000000 9 H 5.108154 1.073022 1.821922 0.000000 10 C 5.518009 1.320861 2.088992 2.103089 0.000000 11 H 6.176789 2.064995 2.392995 3.040394 1.075050 12 C 5.232998 2.500718 3.468654 2.792843 1.478395 13 C 4.670623 3.055342 4.123119 2.860883 2.500813 14 H 5.879583 3.390069 4.247594 3.823690 2.161798 15 H 4.953824 4.122520 5.188771 3.901223 3.468563 16 H 4.256097 2.861485 3.902709 2.314757 2.792964 11 12 13 14 15 11 H 0.000000 12 C 2.162049 0.000000 13 C 3.390775 1.320774 0.000000 14 H 2.384770 1.075044 2.064993 0.000000 15 H 4.248393 2.088760 1.072898 2.392805 0.000000 16 H 3.824342 2.102947 1.073061 3.040352 1.822197 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): 4.0915350 1.5515013 1.2286805 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 198.2359152812 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) = -231.656736051 A.U. after 9 cycles Convg = 0.4385D-08 -V/T = 2.0022 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000192941 0.000023420 0.000029635 2 6 -0.000276231 0.000024291 -0.000178871 3 1 -0.000016486 -0.000000158 -0.000024998 4 1 -0.000009864 0.000006587 0.000046047 5 1 -0.000023374 0.000004538 0.000010613 6 1 -0.000029319 -0.000002196 -0.000057713 7 6 0.000564585 -0.000009950 0.000240306 8 1 -0.000030261 0.000004906 -0.000016112 9 1 0.000203709 -0.000003900 0.000101489 10 6 -0.000452565 0.000032796 -0.000317969 11 1 -0.000172621 0.000012439 -0.000101299 12 6 0.000437753 -0.000031040 0.000298621 13 6 -0.000074430 -0.000040488 -0.000081637 14 1 0.000124569 -0.000010192 0.000099406 15 1 0.000053354 -0.000009289 0.000050857 16 1 -0.000105879 -0.000001761 -0.000098375 ------------------------------------------------------------------- Cartesian Forces: Max 0.000564585 RMS 0.000163294 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000001270 Magnitude of corrector gradient = 0.0011345619 Magnitude of analytic gradient = 0.0011313353 Magnitude of difference = 0.0000397835 Angle between gradients (degrees)= 2.0054 Pt 77 Step number 2 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 57 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26354 NET REACTION COORDINATE UP TO THIS POINT = 15.05007 # OF POINTS ALONG THE PATH = 77 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.618902 -0.656159 -0.416868 2 6 0 -2.626152 0.659169 -0.434252 3 1 0 -3.515422 -1.226770 -0.260666 4 1 0 -1.713049 -1.214472 -0.555753 5 1 0 -1.727227 1.223829 -0.591356 6 1 0 -3.528816 1.224199 -0.293365 7 6 0 1.102096 -1.529051 0.659669 8 1 0 1.091012 -2.594967 0.533177 9 1 0 0.675088 -1.153224 1.572220 10 6 0 1.626629 -0.737564 -0.259337 11 1 0 2.059482 -1.181149 -1.139914 12 6 0 1.700349 0.738281 -0.205623 13 6 0 1.048267 1.525380 0.631085 14 1 0 2.356060 1.185109 -0.932412 15 1 0 1.175946 2.590828 0.604774 16 1 0 0.361323 1.145952 1.364918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315463 0.000000 3 H 1.074124 2.092295 0.000000 4 H 1.073113 2.087834 1.826410 0.000000 5 H 2.088034 1.073122 3.051628 2.438602 0.000000 6 H 2.092592 1.074202 2.451224 3.051716 1.826068 7 C 3.970730 4.459238 4.718035 3.082410 4.141072 8 H 4.292438 5.034146 4.870460 3.309727 4.877524 9 H 3.879937 4.267187 4.574413 3.199253 4.012800 10 C 4.249233 4.479689 5.165270 3.386556 3.899442 11 H 4.762950 5.083296 5.643998 3.817636 4.519292 12 C 4.543680 4.333261 5.573933 3.948054 3.483221 13 C 4.393796 3.922578 5.403407 4.066969 3.047730 14 H 5.329756 5.034602 6.383001 4.738936 4.097688 15 H 5.097799 4.389400 6.109990 4.916648 3.424591 16 H 3.912047 3.521219 4.827161 3.682879 2.862711 6 7 8 9 10 6 H 0.000000 7 C 5.471197 0.000000 8 H 6.050786 1.073452 0.000000 9 H 5.177389 1.075328 1.825164 0.000000 10 C 5.516185 1.321423 2.089237 2.105423 0.000000 11 H 6.142591 2.067878 2.395004 3.045159 1.076821 12 C 5.252427 2.499486 3.468091 2.791000 1.478661 13 C 4.679210 3.055038 4.121731 2.863550 2.499653 14 H 5.919601 3.387302 4.247031 3.816628 2.163740 15 H 4.980875 4.120907 5.186985 3.899326 3.468141 16 H 4.229564 2.863872 3.901117 2.329729 2.790491 11 12 13 14 15 11 H 0.000000 12 C 2.164737 0.000000 13 C 3.388847 1.320914 0.000000 14 H 2.393782 1.076027 2.066550 0.000000 15 H 4.248810 2.088941 1.073394 2.394088 0.000000 16 H 3.817502 2.103755 1.074416 3.042734 1.824581 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): 4.0918680 1.5455662 1.2253093 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 198.1037597706 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) = -231.656873383 A.U. after 10 cycles Convg = 0.9306D-08 -V/T = 2.0022 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 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= 2.51D+01 3.10D+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= 6.23D-01 2.54D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.56D-03 2.09D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.21D-05 1.41D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.02D-07 8.54D-05. 47 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.40D-10 3.90D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.79D-12 2.23D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.11D-15 9.81D-09. Inverted reduced A of dimension 311 with in-core refinement. Isotropic polarizability for W= 0.000000 54.53 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 -0.000131795 -0.000022260 0.000063912 2 6 -0.000312909 0.000082984 -0.000214944 3 1 0.000047830 0.000013669 -0.000025216 4 1 -0.000128258 0.000074216 0.000064825 5 1 -0.000087807 -0.000005430 0.000008910 6 1 0.000081259 -0.000065928 -0.000078077 7 6 0.000456125 0.000381988 0.000783918 8 1 -0.000126824 0.000382060 0.000218427 9 1 0.000946791 -0.000573799 -0.001395794 10 6 -0.000485351 -0.000311913 -0.000631720 11 1 -0.000753902 0.000507140 0.000944595 12 6 0.000791496 -0.000015147 0.000090505 13 6 -0.000491395 -0.000127261 0.000215467 14 1 -0.000248010 -0.000312383 0.000596971 15 1 -0.000074926 -0.000367241 0.000168788 16 1 0.000517676 0.000359306 -0.000810569 ------------------------------------------------------------------- Cartesian Forces: Max 0.001395794 RMS 0.000449688 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 NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.618425 -0.656133 -0.416688 2 6 0 -2.625726 0.659173 -0.434213 3 1 0 -3.514599 -1.226809 -0.259300 4 1 0 -1.712908 -1.214370 -0.556653 5 1 0 -1.727170 1.223935 -0.592508 6 1 0 -3.528088 1.224095 -0.292263 7 6 0 1.102001 -1.528962 0.659209 8 1 0 1.090225 -2.594480 0.533976 9 1 0 0.676030 -1.153418 1.569680 10 6 0 1.626178 -0.737315 -0.259048 11 1 0 2.058162 -1.180121 -1.138360 12 6 0 1.700289 0.738030 -0.205364 13 6 0 1.047973 1.525263 0.630755 14 1 0 2.356085 1.184105 -0.931183 15 1 0 1.175088 2.590307 0.605242 16 1 0 0.361523 1.146089 1.363269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315443 0.000000 3 H 1.074043 2.092276 0.000000 4 H 1.072930 2.087676 1.826106 0.000000 5 H 2.088038 1.073041 3.051569 2.438610 0.000000 6 H 2.092421 1.074031 2.451163 3.051375 1.825775 7 C 3.970007 4.458639 4.716773 3.082370 4.141189 8 H 4.291274 5.033085 4.868697 3.309340 4.877189 9 H 3.878967 4.266458 4.572955 3.198755 4.012759 10 C 4.248305 4.478789 5.164028 3.386096 3.899056 11 H 4.760866 5.081106 5.641861 3.815826 4.517320 12 C 4.543087 4.332782 5.573020 3.947808 3.483311 13 C 4.392961 3.921777 5.402144 4.066693 3.047719 14 H 5.328878 5.033982 6.381917 4.738107 4.097470 15 H 5.096514 4.388158 6.108270 4.915901 3.424132 16 H 3.911054 3.520183 4.825733 3.682544 2.862475 6 7 8 9 10 6 H 0.000000 7 C 5.470133 0.000000 8 H 6.049215 1.072916 0.000000 9 H 5.176293 1.073053 1.822333 0.000000 10 C 5.514951 1.320857 2.089304 2.102420 0.000000 11 H 6.140223 2.065718 2.394582 3.040475 1.075118 12 C 5.251641 2.498938 3.467625 2.788811 1.478181 13 C 4.677927 3.054836 4.121096 2.862736 2.499066 14 H 5.918895 3.385677 4.245798 3.813256 2.162496 15 H 4.979148 4.120271 5.185971 3.898035 3.467499 16 H 4.227995 2.863549 3.900076 2.330076 2.788993 11 12 13 14 15 11 H 0.000000 12 C 2.162837 0.000000 13 C 3.386644 1.320737 0.000000 14 H 2.391913 1.075112 2.065719 0.000000 15 H 4.246893 2.088982 1.072906 2.394318 0.000000 16 H 3.814183 2.102241 1.073110 3.040434 1.822706 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): 4.0938003 1.5462272 1.2257071 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 198.1649480419 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) = -231.656883275 A.U. after 8 cycles Convg = 0.8672D-08 -V/T = 2.0022 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000170329 0.000034608 0.000066756 2 6 -0.000286702 0.000030660 -0.000220008 3 1 -0.000014298 -0.000001025 -0.000014307 4 1 -0.000005801 0.000008110 0.000047763 5 1 -0.000024706 0.000007125 -0.000000703 6 1 -0.000032381 -0.000002278 -0.000059420 7 6 0.000668346 -0.000012504 0.000254357 8 1 -0.000042132 0.000006498 -0.000018312 9 1 0.000246670 -0.000003632 0.000117450 10 6 -0.000595347 0.000058611 -0.000377538 11 1 -0.000215128 0.000018919 -0.000121837 12 6 0.000537041 -0.000055322 0.000402535 13 6 -0.000144325 -0.000056921 -0.000141509 14 1 0.000158618 -0.000016392 0.000130416 15 1 0.000058662 -0.000012681 0.000063948 16 1 -0.000138188 -0.000003778 -0.000129592 ------------------------------------------------------------------- Cartesian Forces: Max 0.000668346 RMS 0.000199380 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000324 Magnitude of corrector gradient = 0.0013817876 Magnitude of analytic gradient = 0.0013813459 Magnitude of difference = 0.0000273250 Angle between gradients (degrees)= 1.1331 Pt 78 Step number 2 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 58 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26408 NET REACTION COORDINATE UP TO THIS POINT = 15.31415 # OF POINTS ALONG THE PATH = 78 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.621572 -0.655431 -0.415262 2 6 0 -2.631260 0.659796 -0.438586 3 1 0 -3.517866 -1.227064 -0.261813 4 1 0 -1.713831 -1.212544 -0.545877 5 1 0 -1.732704 1.225635 -0.593406 6 1 0 -3.535764 1.223698 -0.305666 7 6 0 1.114448 -1.529245 0.664474 8 1 0 1.080485 -2.593532 0.528379 9 1 0 0.732533 -1.154994 1.597513 10 6 0 1.615338 -0.736507 -0.266548 11 1 0 2.009687 -1.176414 -1.166992 12 6 0 1.710663 0.737238 -0.197733 13 6 0 1.044813 1.524206 0.628155 14 1 0 2.392739 1.181448 -0.901767 15 1 0 1.188791 2.587896 0.619347 16 1 0 0.328645 1.145197 1.333948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315470 0.000000 3 H 1.074083 2.092262 0.000000 4 H 1.073047 2.087785 1.826320 0.000000 5 H 2.088117 1.073101 3.051637 2.438715 0.000000 6 H 2.092578 1.074141 2.451220 3.051625 1.825876 7 C 3.985879 4.476491 4.733672 3.092638 4.156669 8 H 4.283914 5.029535 4.861735 3.296870 4.874266 9 H 3.943457 4.330620 4.639847 3.253019 4.067544 10 C 4.240295 4.473574 5.156593 3.374612 3.894383 11 H 4.720707 5.043871 5.601406 3.775139 4.483784 12 C 4.555778 4.349288 5.585705 3.956010 3.500266 13 C 4.391118 3.924112 5.401812 4.059343 3.048926 14 H 5.362288 5.072201 6.414493 4.766736 4.137187 15 H 5.109644 4.407900 6.122335 4.922023 3.444076 16 H 3.873730 3.484040 4.792674 3.642032 2.823176 6 7 8 9 10 6 H 0.000000 7 C 5.490386 0.000000 8 H 6.047862 1.073491 0.000000 9 H 5.243914 1.075400 1.825791 0.000000 10 C 5.511605 1.321411 2.089622 2.104567 0.000000 11 H 6.103642 2.068867 2.397066 3.045336 1.076953 12 C 5.270037 2.497162 3.466755 2.785712 1.478427 13 C 4.684443 3.054461 4.119102 2.866233 2.497362 14 H 5.958546 3.381567 4.244739 3.802847 2.164811 15 H 5.003809 4.118060 5.183359 3.895409 3.466758 16 H 4.198590 2.866762 3.897731 2.350207 2.785315 11 12 13 14 15 11 H 0.000000 12 C 2.165858 0.000000 13 C 3.383324 1.320896 0.000000 14 H 2.403453 1.076204 2.067619 0.000000 15 H 4.246752 2.089236 1.073426 2.396116 0.000000 16 H 3.804008 2.102962 1.074564 3.043061 1.825345 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): 4.0959630 1.5412035 1.2228878 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 198.0557000533 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) = -231.657043113 A.U. after 10 cycles Convg = 0.9386D-08 -V/T = 2.0022 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 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= 2.50D+01 3.08D+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= 6.19D-01 2.53D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.59D-03 2.08D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.23D-05 1.36D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.04D-07 8.57D-05. 47 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.53D-10 3.89D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.84D-12 2.19D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.38D-15 9.79D-09. Inverted reduced A of dimension 311 with in-core refinement. Isotropic polarizability for W= 0.000000 54.56 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 -0.000123296 0.000023074 0.000101189 2 6 -0.000326443 0.000056895 -0.000260136 3 1 0.000025021 0.000004733 -0.000009900 4 1 -0.000087390 0.000058998 0.000060026 5 1 -0.000063874 0.000003915 -0.000006002 6 1 0.000044320 -0.000050009 -0.000072735 7 6 0.000579108 0.000370801 0.000799677 8 1 -0.000113175 0.000397995 0.000239147 9 1 0.000891957 -0.000583944 -0.001454725 10 6 -0.000607790 -0.000278256 -0.000695705 11 1 -0.000743377 0.000524081 0.000986818 12 6 0.000873388 -0.000021662 0.000172293 13 6 -0.000550748 -0.000164887 0.000163233 14 1 -0.000289185 -0.000343304 0.000647831 15 1 -0.000096732 -0.000381904 0.000173505 16 1 0.000588215 0.000383474 -0.000844517 ------------------------------------------------------------------- Cartesian Forces: Max 0.001454725 RMS 0.000472606 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 NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.621333 -0.655391 -0.415106 2 6 0 -2.631113 0.659806 -0.438658 3 1 0 -3.517391 -1.227105 -0.260905 4 1 0 -1.713766 -1.212410 -0.546296 5 1 0 -1.732798 1.225742 -0.594219 6 1 0 -3.535460 1.223597 -0.305174 7 6 0 1.114553 -1.529200 0.664041 8 1 0 1.080298 -2.593101 0.529409 9 1 0 0.733177 -1.155264 1.594770 10 6 0 1.614960 -0.736244 -0.266238 11 1 0 2.008704 -1.175326 -1.165263 12 6 0 1.710577 0.736974 -0.197501 13 6 0 1.044786 1.524113 0.627931 14 1 0 2.392328 1.180386 -0.900818 15 1 0 1.187943 2.587406 0.619724 16 1 0 0.329670 1.145395 1.332816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315445 0.000000 3 H 1.074037 2.092252 0.000000 4 H 1.072920 2.087656 1.826124 0.000000 5 H 2.088118 1.073057 3.051610 2.438697 0.000000 6 H 2.092442 1.074021 2.451169 3.051367 1.825690 7 C 3.985592 4.476350 4.733043 3.092678 4.156962 8 H 4.283561 5.029228 4.860996 3.297005 4.874383 9 H 3.942361 4.329869 4.638537 3.251917 4.067173 10 C 4.239678 4.473010 5.155773 3.374253 3.894155 11 H 4.719143 5.042179 5.599846 3.773762 4.482193 12 C 4.555378 4.349067 5.585094 3.955740 3.500444 13 C 4.390739 3.923885 5.401175 4.059184 3.049205 14 H 5.361230 5.071446 6.413290 4.765624 4.136753 15 H 5.108540 4.406926 6.120961 4.921191 3.443619 16 H 3.873820 3.484272 4.792555 3.642244 2.823773 6 7 8 9 10 6 H 0.000000 7 C 5.489981 0.000000 8 H 6.047226 1.072932 0.000000 9 H 5.243094 1.073095 1.822872 0.000000 10 C 5.510837 1.320836 2.089698 2.101540 0.000000 11 H 6.101831 2.066661 2.396652 3.040585 1.075209 12 C 5.269658 2.496606 3.466273 2.783543 1.477916 13 C 4.683978 3.054323 4.118546 2.865474 2.496767 14 H 5.957796 3.379845 4.243369 3.799475 2.163438 15 H 5.002594 4.117499 5.182413 3.894241 3.466110 16 H 4.198614 2.866490 3.896827 2.350420 2.783794 11 12 13 14 15 11 H 0.000000 12 C 2.163870 0.000000 13 C 3.381072 1.320682 0.000000 14 H 2.401349 1.075200 2.066662 0.000000 15 H 4.244759 2.089283 1.072919 2.396310 0.000000 16 H 3.800698 2.101328 1.073164 3.040544 1.823329 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): 4.0977944 1.5415900 1.2231095 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 198.1131355229 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) = -231.657053466 A.U. after 8 cycles Convg = 0.7484D-08 -V/T = 2.0022 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000152433 0.000045013 0.000102463 2 6 -0.000302572 0.000037362 -0.000261601 3 1 -0.000011136 -0.000001506 -0.000003842 4 1 -0.000003540 0.000010224 0.000049139 5 1 -0.000027764 0.000009182 -0.000011667 6 1 -0.000034477 -0.000003000 -0.000061098 7 6 0.000733983 -0.000019698 0.000247055 8 1 -0.000046565 0.000008070 -0.000017134 9 1 0.000271713 -0.000006515 0.000116745 10 6 -0.000677987 0.000079400 -0.000399658 11 1 -0.000240128 0.000026205 -0.000127175 12 6 0.000584695 -0.000075912 0.000467633 13 6 -0.000176580 -0.000066953 -0.000173570 14 1 0.000173600 -0.000022620 0.000149319 15 1 0.000058736 -0.000015791 0.000071347 16 1 -0.000149546 -0.000003462 -0.000147956 ------------------------------------------------------------------- Cartesian Forces: Max 0.000733983 RMS 0.000220522 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000045 Magnitude of corrector gradient = 0.0015262335 Magnitude of analytic gradient = 0.0015278217 Magnitude of difference = 0.0000226428 Angle between gradients (degrees)= 0.8475 Pt 79 Step number 2 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 59 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26421 NET REACTION COORDINATE UP TO THIS POINT = 15.57836 # OF POINTS ALONG THE PATH = 79 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.623976 -0.654559 -0.413152 2 6 0 -2.636573 0.660514 -0.443470 3 1 0 -3.519682 -1.227431 -0.261162 4 1 0 -1.714312 -1.210221 -0.535894 5 1 0 -1.738734 1.227747 -0.597245 6 1 0 -3.542953 1.223032 -0.318118 7 6 0 1.127089 -1.529578 0.668760 8 1 0 1.070424 -2.591852 0.524539 9 1 0 0.790223 -1.157388 1.619832 10 6 0 1.603814 -0.735196 -0.273432 11 1 0 1.959403 -1.170468 -1.192225 12 6 0 1.720787 0.735938 -0.189560 13 6 0 1.041430 1.522938 0.625156 14 1 0 2.428481 1.176770 -0.870322 15 1 0 1.200572 2.584491 0.634236 16 1 0 0.297624 1.144654 1.302359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315483 0.000000 3 H 1.074044 2.092236 0.000000 4 H 1.072993 2.087763 1.826235 0.000000 5 H 2.088209 1.073086 3.051659 2.438861 0.000000 6 H 2.092582 1.074088 2.451236 3.051569 1.825688 7 C 4.000835 4.494297 4.748528 3.102699 4.173553 8 H 4.275623 5.025609 4.852632 3.284536 4.872278 9 H 4.005324 4.393735 4.703012 3.304942 4.123096 10 C 4.230867 4.467415 5.147102 3.362216 3.889811 11 H 4.677657 5.003611 5.557921 3.732095 4.447657 12 C 4.567323 4.365403 5.596647 3.963254 3.518006 13 C 4.388027 3.925996 5.399429 4.051211 3.051346 14 H 5.393523 5.109158 6.444524 4.792943 4.176464 15 H 5.120120 4.425699 6.132966 4.926011 3.463642 16 H 3.836130 3.448451 4.758488 3.601735 2.786063 6 7 8 9 10 6 H 0.000000 7 C 5.509998 0.000000 8 H 6.045383 1.073516 0.000000 9 H 5.310223 1.075426 1.826435 0.000000 10 C 5.506892 1.321377 2.090080 2.103480 0.000000 11 H 6.063730 2.070017 2.399560 3.045458 1.077072 12 C 5.287792 2.494344 3.465125 2.779304 1.478158 13 C 4.690018 3.054029 4.116122 2.869954 2.494575 14 H 5.997090 3.374420 4.241752 3.785901 2.166094 15 H 5.026089 4.114869 5.179140 3.891201 3.465081 16 H 4.169186 2.870710 3.894060 2.375467 2.779044 11 12 13 14 15 11 H 0.000000 12 C 2.167177 0.000000 13 C 3.376386 1.320855 0.000000 14 H 2.415198 1.076383 2.068863 0.000000 15 H 4.243996 2.089596 1.073454 2.398569 0.000000 16 H 3.787380 2.101967 1.074686 3.043374 1.826152 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): 4.1013695 1.5368965 1.2204734 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 198.0152762325 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) = -231.657220952 A.U. after 10 cycles Convg = 0.9447D-08 -V/T = 2.0022 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 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= 2.49D+01 3.05D+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= 6.15D-01 2.53D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.62D-03 2.07D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.24D-05 1.32D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.05D-07 8.55D-05. 47 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.64D-10 3.84D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.88D-12 2.16D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.65D-15 8.94D-09. Inverted reduced A of dimension 311 with in-core refinement. Isotropic polarizability for W= 0.000000 54.60 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. 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 -0.000112924 0.000068287 0.000135358 2 6 -0.000340273 0.000029857 -0.000301407 3 1 0.000004551 -0.000002268 0.000004202 4 1 -0.000055459 0.000048615 0.000056229 5 1 -0.000046007 0.000011204 -0.000020317 6 1 0.000012340 -0.000038661 -0.000069478 7 6 0.000645810 0.000352013 0.000757286 8 1 -0.000088566 0.000399080 0.000253798 9 1 0.000805907 -0.000582117 -0.001485680 10 6 -0.000639507 -0.000258191 -0.000690686 11 1 -0.000703634 0.000529125 0.001022525 12 6 0.000877004 -0.000015375 0.000203224 13 6 -0.000557780 -0.000188180 0.000136113 14 1 -0.000348154 -0.000367152 0.000673642 15 1 -0.000120942 -0.000388674 0.000168086 16 1 0.000667633 0.000402437 -0.000842895 ------------------------------------------------------------------- Cartesian Forces: Max 0.001485680 RMS 0.000478138 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 NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.623857 -0.654497 -0.412972 2 6 0 -2.636611 0.660531 -0.443658 3 1 0 -3.519386 -1.227464 -0.260400 4 1 0 -1.714256 -1.210037 -0.536000 5 1 0 -1.738958 1.227876 -0.597998 6 1 0 -3.542948 1.222909 -0.318033 7 6 0 1.127327 -1.529609 0.668317 8 1 0 1.070666 -2.591518 0.525608 9 1 0 0.790717 -1.157800 1.617045 10 6 0 1.603467 -0.734926 -0.273100 11 1 0 1.958545 -1.169320 -1.190447 12 6 0 1.720660 0.735668 -0.189324 13 6 0 1.041584 1.522891 0.625008 14 1 0 2.427745 1.175662 -0.869555 15 1 0 1.199728 2.584065 0.634488 16 1 0 0.299216 1.144952 1.301653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315448 0.000000 3 H 1.074030 2.092223 0.000000 4 H 1.072909 2.087651 1.826131 0.000000 5 H 2.088207 1.073071 3.051653 2.438826 0.000000 6 H 2.092461 1.074010 2.451163 3.051368 1.825591 7 C 4.000798 4.494488 4.748236 3.102756 4.174070 8 H 4.275802 5.025853 4.852528 3.285011 4.872807 9 H 4.004197 4.393108 4.701770 3.303516 4.122756 10 C 4.230402 4.467063 5.146491 3.361864 3.889724 11 H 4.676315 5.002150 5.556626 3.730875 4.446242 12 C 4.566991 4.365334 5.596160 3.962902 3.518272 13 C 4.387924 3.926172 5.399152 4.051109 3.051916 14 H 5.392275 5.108272 6.443170 4.791553 4.175869 15 H 5.119107 4.424916 6.131771 4.925094 3.463257 16 H 3.836967 3.449617 4.759211 3.602362 2.787419 6 7 8 9 10 6 H 0.000000 7 C 5.510055 0.000000 8 H 6.045413 1.072953 0.000000 9 H 5.309703 1.073141 1.823500 0.000000 10 C 5.506425 1.320793 2.090154 2.100483 0.000000 11 H 6.062202 2.067785 2.399130 3.040718 1.075316 12 C 5.287677 2.493806 3.464648 2.777225 1.477633 13 C 4.690122 3.054010 4.115712 2.869350 2.494002 14 H 5.996297 3.372629 4.240258 3.782603 2.164611 15 H 5.025238 4.114450 5.178337 3.890277 3.464452 16 H 4.170334 2.870567 3.893403 2.375649 2.777563 11 12 13 14 15 11 H 0.000000 12 C 2.165136 0.000000 13 C 3.374121 1.320606 0.000000 14 H 2.412895 1.075304 2.067783 0.000000 15 H 4.241944 2.089644 1.072935 2.398702 0.000000 16 H 3.784150 2.100245 1.073218 3.040678 1.824028 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): 4.1030182 1.5371236 1.2205819 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 198.0698083748 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) = -231.657231624 A.U. after 8 cycles Convg = 0.9938D-08 -V/T = 2.0022 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000137645 0.000055557 0.000136524 2 6 -0.000321069 0.000043334 -0.000302036 3 1 -0.000008085 -0.000001826 0.000006147 4 1 -0.000001815 0.000012504 0.000050257 5 1 -0.000031150 0.000010977 -0.000021915 6 1 -0.000036599 -0.000003990 -0.000062771 7 6 0.000752217 -0.000035970 0.000215178 8 1 -0.000042917 0.000008189 -0.000014182 9 1 0.000272589 -0.000010911 0.000104046 10 6 -0.000687121 0.000091682 -0.000378736 11 1 -0.000242045 0.000031811 -0.000119279 12 6 0.000569575 -0.000088615 0.000484063 13 6 -0.000167242 -0.000066753 -0.000172498 14 1 0.000167958 -0.000026924 0.000151489 15 1 0.000053894 -0.000017249 0.000071542 16 1 -0.000140546 -0.000001817 -0.000147829 ------------------------------------------------------------------- Cartesian Forces: Max 0.000752217 RMS 0.000222471 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000079 Magnitude of corrector gradient = 0.0015394911 Magnitude of analytic gradient = 0.0015413277 Magnitude of difference = 0.0000199317 Angle between gradients (degrees)= 0.7382 Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0000022174 Current lowest Hessian eigenvalue = 0.0000007946 Pt 80 Step number 2 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 60 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26415 NET REACTION COORDINATE UP TO THIS POINT = 15.84251 # OF POINTS ALONG THE PATH = 80 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.626319 -0.653454 -0.410352 2 6 0 -2.642553 0.661372 -0.449323 3 1 0 -3.521061 -1.227871 -0.258625 4 1 0 -1.714509 -1.207283 -0.525009 5 1 0 -1.745809 1.230325 -0.603184 6 1 0 -3.551054 1.222109 -0.331768 7 6 0 1.140337 -1.530255 0.672504 8 1 0 1.061517 -2.590172 0.521491 9 1 0 0.848331 -1.160797 1.639322 10 6 0 1.592199 -0.733657 -0.279938 11 1 0 1.908749 -1.163257 -1.215651 12 6 0 1.730589 0.734405 -0.181156 13 6 0 1.038460 1.521642 0.622359 14 1 0 2.462593 1.171143 -0.838628 15 1 0 1.211434 2.580728 0.649318 16 1 0 0.269201 1.144446 1.271148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315504 0.000000 3 H 1.074029 2.092219 0.000000 4 H 1.072972 2.087789 1.826202 0.000000 5 H 2.088326 1.073094 3.051715 2.439062 0.000000 6 H 2.092617 1.074067 2.451255 3.051587 1.825552 7 C 4.016099 4.513533 4.763094 3.112635 4.192615 8 H 4.268412 5.023460 4.844014 3.273205 4.872594 9 H 4.065926 4.457466 4.764272 3.354794 4.180414 10 C 4.221295 4.461829 5.137132 3.349433 3.886388 11 H 4.634139 4.962950 5.513883 3.688757 4.411366 12 C 4.578355 4.381965 5.606814 3.969521 3.536862 13 C 4.384990 3.929176 5.396775 4.042564 3.055974 14 H 5.423062 5.145284 6.472696 4.816996 4.215399 15 H 5.129443 4.443440 6.142173 4.928409 3.483911 16 H 3.800516 3.416386 4.725905 3.562572 2.753318 6 7 8 9 10 6 H 0.000000 7 C 5.531113 0.000000 8 H 6.044613 1.073518 0.000000 9 H 5.377548 1.075408 1.827049 0.000000 10 C 5.502795 1.321322 2.090588 2.102224 0.000000 11 H 6.023343 2.071297 2.402404 3.045548 1.077181 12 C 5.306250 2.491148 3.463262 2.772058 1.477876 13 C 4.697203 3.054008 4.113115 2.875037 2.491413 14 H 6.035185 3.365922 4.237974 3.766168 2.167484 15 H 5.048729 4.111663 5.174651 3.887281 3.463184 16 H 4.143635 2.875983 3.890646 2.405221 2.771906 11 12 13 14 15 11 H 0.000000 12 C 2.168650 0.000000 13 C 3.368139 1.320765 0.000000 14 H 2.428644 1.076494 2.070142 0.000000 15 H 4.240492 2.090003 1.073457 2.401314 0.000000 16 H 3.767994 2.100709 1.074693 3.043491 1.826850 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): 4.1074950 1.5322854 1.2178157 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 197.9734602528 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) = -231.657390345 A.U. after 10 cycles Convg = 0.9404D-08 -V/T = 2.0022 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 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= 2.47D+01 3.02D+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= 6.10D-01 2.52D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.65D-03 2.06D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.26D-05 1.27D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.06D-07 8.45D-05. 47 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.70D-10 3.73D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.91D-12 2.13D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.88D-15 7.95D-09. Inverted reduced A of dimension 311 with in-core refinement. Isotropic polarizability for W= 0.000000 54.63 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 -0.000101559 0.000105958 0.000166501 2 6 -0.000357374 0.000008928 -0.000338502 3 1 0.000000749 -0.000002462 0.000014469 4 1 -0.000046108 0.000049869 0.000055783 5 1 -0.000043456 0.000012223 -0.000030361 6 1 0.000002996 -0.000039073 -0.000069627 7 6 0.000663941 0.000330604 0.000666224 8 1 -0.000055677 0.000378497 0.000258467 9 1 0.000687674 -0.000567391 -0.001491079 10 6 -0.000596650 -0.000265499 -0.000623837 11 1 -0.000633137 0.000520404 0.001056823 12 6 0.000801101 -0.000006988 0.000184304 13 6 -0.000497754 -0.000182214 0.000129114 14 1 -0.000390011 -0.000363625 0.000641544 15 1 -0.000136853 -0.000373449 0.000147245 16 1 0.000702117 0.000394218 -0.000767068 ------------------------------------------------------------------- Cartesian Forces: Max 0.001491079 RMS 0.000461528 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 NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.626288 -0.653349 -0.410092 2 6 0 -2.642789 0.661403 -0.449687 3 1 0 -3.520845 -1.227900 -0.257832 4 1 0 -1.714453 -1.206992 -0.524766 5 1 0 -1.746235 1.230505 -0.604049 6 1 0 -3.551334 1.221935 -0.332127 7 6 0 1.140714 -1.530414 0.672028 8 1 0 1.062228 -2.590013 0.522467 9 1 0 0.848667 -1.161433 1.636544 10 6 0 1.591889 -0.733401 -0.279565 11 1 0 1.908038 -1.162084 -1.213823 12 6 0 1.730393 0.734148 -0.180934 13 6 0 1.038784 1.521667 0.622324 14 1 0 2.461519 1.170055 -0.838173 15 1 0 1.210663 2.580420 0.649380 16 1 0 0.271257 1.144872 1.271038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315451 0.000000 3 H 1.074022 2.092189 0.000000 4 H 1.072899 2.087664 1.826128 0.000000 5 H 2.088305 1.073086 3.051698 2.438993 0.000000 6 H 2.092482 1.073998 2.451150 3.051381 1.825485 7 C 4.016283 4.514111 4.763012 3.112699 4.193509 8 H 4.269131 5.024335 4.844459 3.274050 4.873691 9 H 4.064747 4.457056 4.762952 3.353046 4.180328 10 C 4.220955 4.461716 5.136638 3.349076 3.886553 11 H 4.633024 4.961757 5.512805 3.687717 4.410218 12 C 4.578027 4.382036 5.606340 3.969031 3.537279 13 C 4.385126 3.929789 5.396759 4.042488 3.056975 14 H 5.421608 5.144279 6.471141 4.815321 4.214696 15 H 5.128542 4.442935 6.141132 4.927414 3.483763 16 H 3.802047 3.418523 4.727317 3.563597 2.755641 6 7 8 9 10 6 H 0.000000 7 C 5.531642 0.000000 8 H 6.045348 1.072977 0.000000 9 H 5.377370 1.073186 1.824175 0.000000 10 C 5.502622 1.320726 2.090647 2.099301 0.000000 11 H 6.022099 2.069030 2.401891 3.040865 1.075433 12 C 5.306358 2.490684 3.462841 2.770180 1.477367 13 C 4.697872 3.054186 4.112959 2.874684 2.490915 14 H 6.034333 3.364188 4.236445 3.763157 2.165974 15 H 5.048312 4.111491 5.174120 3.886772 3.462613 16 H 4.145875 2.876095 3.890419 2.405419 2.770622 11 12 13 14 15 11 H 0.000000 12 C 2.166590 0.000000 13 C 3.365940 1.320505 0.000000 14 H 2.426175 1.075417 2.069023 0.000000 15 H 4.238419 2.090039 1.072956 2.401371 0.000000 16 H 3.765054 2.099046 1.073267 3.040831 1.824758 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): 4.1087805 1.5323631 1.2178074 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 198.0230593409 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) = -231.657400813 A.U. after 9 cycles Convg = 0.2985D-08 -V/T = 2.0022 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000124702 0.000066492 0.000168250 2 6 -0.000338244 0.000048127 -0.000338543 3 1 -0.000005310 -0.000001966 0.000014923 4 1 -0.000000341 0.000014840 0.000051513 5 1 -0.000034159 0.000012409 -0.000030513 6 1 -0.000038510 -0.000005074 -0.000064635 7 6 0.000717328 -0.000061973 0.000164014 8 1 -0.000031238 0.000006130 -0.000011020 9 1 0.000246972 -0.000016081 0.000082754 10 6 -0.000617387 0.000090558 -0.000319197 11 1 -0.000218367 0.000033696 -0.000100107 12 6 0.000490711 -0.000088234 0.000444568 13 6 -0.000121098 -0.000055845 -0.000133545 14 1 0.000142480 -0.000027496 0.000134997 15 1 0.000045686 -0.000016326 0.000064203 16 1 -0.000113821 0.000000744 -0.000127662 ------------------------------------------------------------------- Cartesian Forces: Max 0.000717328 RMS 0.000204744 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000174 Magnitude of corrector gradient = 0.0014173825 Magnitude of analytic gradient = 0.0014185085 Magnitude of difference = 0.0000158059 Angle between gradients (degrees)= 0.6371 Pt 81 Step number 2 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.626435 -0.653211 -0.409710 2 6 0 -2.643394 0.661508 -0.450363 3 1 0 -3.520798 -1.227954 -0.257032 4 1 0 -1.714404 -1.206636 -0.523920 5 1 0 -1.747020 1.230799 -0.605102 6 1 0 -3.552134 1.221826 -0.333278 7 6 0 1.141163 -1.530728 0.671938 8 1 0 1.063574 -2.590373 0.522489 9 1 0 0.848219 -1.161933 1.636164 10 6 0 1.592123 -0.733377 -0.279407 11 1 0 1.908969 -1.161891 -1.213431 12 6 0 1.730242 0.734122 -0.180878 13 6 0 1.038976 1.521739 0.622520 14 1 0 2.460843 1.170017 -0.838631 15 1 0 1.210536 2.580530 0.649130 16 1 0 0.272088 1.144991 1.271917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315457 0.000000 3 H 1.074022 2.092195 0.000000 4 H 1.072904 2.087677 1.826128 0.000000 5 H 2.088311 1.073090 3.051705 2.439005 0.000000 6 H 2.092493 1.074000 2.451166 3.051397 1.825488 7 C 4.016814 4.515344 4.763249 3.112777 4.195052 8 H 4.270569 5.026209 4.845648 3.275189 4.875680 9 H 4.064188 4.457566 4.762023 3.351865 4.181352 10 C 4.221332 4.462571 5.136835 3.349162 3.887665 11 H 4.634071 4.962969 5.513750 3.688667 4.411495 12 C 4.577957 4.382531 5.606154 3.968603 3.538079 13 C 4.385334 3.930766 5.396848 4.042210 3.058345 14 H 5.421119 5.144178 6.470591 4.814583 4.214776 15 H 5.128409 4.443457 6.140945 4.926860 3.484539 16 H 3.803004 3.420532 4.728058 3.563893 2.758144 6 7 8 9 10 6 H 0.000000 7 C 5.532997 0.000000 8 H 6.047310 1.072941 0.000000 9 H 5.378115 1.073106 1.824031 0.000000 10 C 5.503554 1.320678 2.090654 2.099158 0.000000 11 H 6.023324 2.068861 2.401807 3.040623 1.075368 12 C 5.307031 2.490754 3.462866 2.770313 1.477275 13 C 4.699127 3.054576 4.113402 2.875058 2.490982 14 H 6.034398 3.364134 4.236218 3.763397 2.165714 15 H 5.049181 4.111906 5.174541 3.887357 3.462625 16 H 4.148160 2.876584 3.891148 2.405515 2.770806 11 12 13 14 15 11 H 0.000000 12 C 2.166328 0.000000 13 C 3.365929 1.320468 0.000000 14 H 2.425456 1.075370 2.068907 0.000000 15 H 4.238238 2.090030 1.072930 2.401301 0.000000 16 H 3.765374 2.098961 1.073207 3.040672 1.824643 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): 4.1082705 1.5319769 1.2175162 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 198.0159697973 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) = -231.657400710 A.U. after 8 cycles Convg = 0.4073D-08 -V/T = 2.0022 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000122310 0.000072609 0.000165026 2 6 -0.000334835 0.000041447 -0.000332598 3 1 -0.000005737 -0.000001172 0.000014443 4 1 -0.000001570 0.000016522 0.000052685 5 1 -0.000033729 0.000011661 -0.000030044 6 1 -0.000037274 -0.000006475 -0.000065683 7 6 0.000675658 -0.000057767 0.000183670 8 1 -0.000039998 -0.000014644 -0.000034258 9 1 0.000245597 0.000001363 0.000151051 10 6 -0.000554610 0.000058100 -0.000329111 11 1 -0.000207842 0.000011316 -0.000146889 12 6 0.000475556 -0.000056706 0.000410941 13 6 -0.000127417 -0.000053730 -0.000109778 14 1 0.000166585 -0.000006150 0.000113475 15 1 0.000060708 -0.000000948 0.000062599 16 1 -0.000158782 -0.000015427 -0.000105529 ------------------------------------------------------------------- Cartesian Forces: Max 0.000675658 RMS 0.000196919 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000325 Magnitude of corrector gradient = 0.0013492972 Magnitude of analytic gradient = 0.0013642945 Magnitude of difference = 0.0000936919 Angle between gradients (degrees)= 3.9063 Pt 81 Step number 3 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 61 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26372 NET REACTION COORDINATE UP TO THIS POINT = 16.10623 # OF POINTS ALONG THE PATH = 81 # OF STEPS = 3 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.628701 -0.652043 -0.406725 2 6 0 -2.649443 0.662373 -0.456387 3 1 0 -3.522081 -1.228375 -0.254310 4 1 0 -1.714419 -1.203535 -0.512514 5 1 0 -1.754184 1.233433 -0.611194 6 1 0 -3.560415 1.220808 -0.347436 7 6 0 1.154351 -1.531567 0.675565 8 1 0 1.054572 -2.588905 0.518883 9 1 0 0.906493 -1.165677 1.655999 10 6 0 1.580408 -0.731903 -0.286004 11 1 0 1.857893 -1.154742 -1.237245 12 6 0 1.739863 0.732661 -0.172596 13 6 0 1.036321 1.520529 0.620060 14 1 0 2.494440 1.164568 -0.807514 15 1 0 1.221861 2.576910 0.664263 16 1 0 0.244200 1.144932 1.241662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315518 0.000000 3 H 1.074019 2.092190 0.000000 4 H 1.072962 2.087830 1.826179 0.000000 5 H 2.088446 1.073109 3.051774 2.439289 0.000000 6 H 2.092649 1.074054 2.451253 3.051622 1.825431 7 C 4.031923 4.534704 4.777616 3.122335 4.214327 8 H 4.263178 5.024111 4.836799 3.263486 4.876111 9 H 4.125076 4.522015 4.823431 3.401920 4.239705 10 C 4.211598 4.456981 5.126684 3.336110 3.884302 11 H 4.590425 4.922166 5.469525 3.645412 4.375206 12 C 4.588744 4.399032 5.616083 3.974476 3.556896 13 C 4.382550 3.934466 5.394444 4.033586 3.063548 14 H 5.450439 5.180253 6.498518 4.838329 4.253715 15 H 5.138092 4.461872 6.150525 4.929331 3.505505 16 H 3.768271 3.389602 4.696317 3.525425 2.726618 6 7 8 9 10 6 H 0.000000 7 C 5.554379 0.000000 8 H 6.046696 1.073532 0.000000 9 H 5.446314 1.075434 1.827714 0.000000 10 C 5.499538 1.321212 2.091125 2.100879 0.000000 11 H 5.982731 2.072634 2.405439 3.045676 1.077335 12 C 5.325580 2.487755 3.461296 2.764407 1.477577 13 C 4.707001 3.054881 4.110720 2.881965 2.488058 14 H 6.072570 3.356264 4.233334 3.744397 2.168878 15 H 5.072742 4.109047 5.170568 3.884579 3.461186 16 H 4.123843 2.883139 3.888529 2.439103 2.764367 11 12 13 14 15 11 H 0.000000 12 C 2.170184 0.000000 13 C 3.358815 1.320610 0.000000 14 H 2.443166 1.076593 2.071421 0.000000 15 H 4.236213 2.090434 1.073462 2.404224 0.000000 16 H 3.746664 2.099309 1.074671 3.043532 1.827504 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): 4.1134499 1.5272096 1.2147582 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 197.9225025951 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) = -231.657534619 A.U. after 10 cycles Convg = 0.9382D-08 -V/T = 2.0022 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 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= 2.45D+01 2.98D+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= 6.04D-01 2.52D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.65D-03 2.05D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.26D-05 1.21D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.06D-07 8.22D-05. 47 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.73D-10 3.69D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.93D-12 2.25D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.04D-15 7.86D-09. Inverted reduced A of dimension 311 with in-core refinement. Isotropic polarizability for W= 0.000000 54.66 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000089495 0.000131708 0.000195009 2 6 -0.000373694 -0.000001407 -0.000369927 3 1 0.000000650 -0.000001864 0.000022095 4 1 -0.000043178 0.000052879 0.000056456 5 1 -0.000043084 0.000012433 -0.000037198 6 1 0.000000795 -0.000041283 -0.000070558 7 6 0.000590743 0.000296828 0.000620784 8 1 -0.000024786 0.000364811 0.000255265 9 1 0.000565359 -0.000569431 -0.001520813 10 6 -0.000430631 -0.000330918 -0.000573886 11 1 -0.000545989 0.000513102 0.001123041 12 6 0.000677612 0.000038782 0.000071378 13 6 -0.000425197 -0.000147980 0.000194431 14 1 -0.000440187 -0.000344849 0.000581925 15 1 -0.000144738 -0.000357399 0.000119223 16 1 0.000725819 0.000384590 -0.000667226 ------------------------------------------------------------------- Cartesian Forces: Max 0.001520813 RMS 0.000443087 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= -0.0000508075 Current lowest Hessian eigenvalue = 0.0000083638 Pt 82 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.628784 -0.651836 -0.406241 2 6 0 -2.650039 0.662462 -0.457135 3 1 0 -3.521909 -1.228400 -0.253234 4 1 0 -1.714338 -1.203004 -0.511592 5 1 0 -1.755027 1.233761 -0.612472 6 1 0 -3.561189 1.220562 -0.348637 7 6 0 1.154920 -1.531896 0.675058 8 1 0 1.055780 -2.588950 0.519665 9 1 0 0.906690 -1.166659 1.653220 10 6 0 1.580339 -0.731724 -0.285574 11 1 0 1.857620 -1.153656 -1.235262 12 6 0 1.739508 0.732473 -0.172518 13 6 0 1.036855 1.520568 0.620314 14 1 0 2.492638 1.163743 -0.807794 15 1 0 1.221157 2.576689 0.664196 16 1 0 0.246935 1.145365 1.242603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315455 0.000000 3 H 1.074015 2.092149 0.000000 4 H 1.072892 2.087694 1.826117 0.000000 5 H 2.088411 1.073107 3.051746 2.439192 0.000000 6 H 2.092504 1.073985 2.451134 3.051407 1.825378 7 C 4.032386 4.535943 4.777716 3.122332 4.215968 8 H 4.264473 5.025825 4.837738 3.264643 4.878062 9 H 4.123833 4.522124 4.821915 3.399636 4.240296 10 C 4.211610 4.457497 5.126467 3.335879 3.885184 11 H 4.589872 4.921662 5.468939 3.644862 4.374797 12 C 4.588346 4.399321 5.615518 3.973676 3.557615 13 C 4.382929 3.935788 5.394649 4.033376 3.065392 14 H 5.448536 5.178935 6.496511 4.836102 4.252730 15 H 5.137242 4.461816 6.149557 4.928051 3.505853 16 H 3.770726 3.393340 4.698560 3.526844 2.730744 6 7 8 9 10 6 H 0.000000 7 C 5.555688 0.000000 8 H 6.048367 1.073005 0.000000 9 H 5.446852 1.073228 1.824853 0.000000 10 C 5.500064 1.320633 2.091139 2.098069 0.000000 11 H 5.982183 2.070308 2.404743 3.041014 1.075555 12 C 5.326034 2.487468 3.460990 2.762898 1.477155 13 C 4.708597 3.055237 4.110794 2.881844 2.487735 14 H 6.071481 3.354819 4.231952 3.742004 2.167440 15 H 5.073041 4.109133 5.170306 3.884547 3.460732 16 H 4.127894 2.883448 3.888699 2.439126 2.763467 11 12 13 14 15 11 H 0.000000 12 C 2.168146 0.000000 13 C 3.356827 1.320377 0.000000 14 H 2.440556 1.075535 2.070295 0.000000 15 H 4.234205 2.090433 1.072979 2.404129 0.000000 16 H 3.744278 2.097813 1.073310 3.040995 1.825473 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): 4.1141385 1.5270223 1.2145687 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 197.9626863921 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) = -231.657545093 A.U. after 9 cycles Convg = 0.4346D-08 -V/T = 2.0022 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000112982 0.000077986 0.000196504 2 6 -0.000349383 0.000051286 -0.000367381 3 1 -0.000003071 -0.000001767 0.000021575 4 1 0.000000862 0.000017142 0.000053320 5 1 -0.000036107 0.000013273 -0.000036421 6 1 -0.000039722 -0.000006153 -0.000066876 7 6 0.000628998 -0.000091852 0.000103372 8 1 -0.000013770 0.000002228 -0.000008841 9 1 0.000197430 -0.000020684 0.000057196 10 6 -0.000471444 0.000072943 -0.000233317 11 1 -0.000170686 0.000030562 -0.000073034 12 6 0.000358276 -0.000071869 0.000349331 13 6 -0.000050193 -0.000039549 -0.000057690 14 1 0.000100386 -0.000023024 0.000101016 15 1 0.000035424 -0.000013454 0.000050778 16 1 -0.000074017 0.000002933 -0.000089532 ------------------------------------------------------------------- Cartesian Forces: Max 0.000628998 RMS 0.000171152 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000513 Magnitude of corrector gradient = 0.0011888789 Magnitude of analytic gradient = 0.0011857774 Magnitude of difference = 0.0000112347 Angle between gradients (degrees)= 0.5211 Pt 82 Step number 2 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.629036 -0.651591 -0.405595 2 6 0 -2.651018 0.662639 -0.458243 3 1 0 -3.521885 -1.228458 -0.252120 4 1 0 -1.714244 -1.202398 -0.509952 5 1 0 -1.756254 1.234231 -0.613976 6 1 0 -3.562513 1.220389 -0.350761 7 6 0 1.155522 -1.532370 0.674907 8 1 0 1.057714 -2.589511 0.519555 9 1 0 0.905801 -1.167421 1.652672 10 6 0 1.580909 -0.731761 -0.285320 11 1 0 1.859403 -1.153547 -1.234609 12 6 0 1.739157 0.732499 -0.172603 13 6 0 1.037243 1.520626 0.620801 14 1 0 2.491110 1.163945 -0.809023 15 1 0 1.220976 2.576845 0.663849 16 1 0 0.248566 1.145417 1.244503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315468 0.000000 3 H 1.074016 2.092163 0.000000 4 H 1.072904 2.087722 1.826122 0.000000 5 H 2.088420 1.073114 3.051759 2.439210 0.000000 6 H 2.092533 1.073992 2.451170 3.051448 1.825389 7 C 4.033129 4.537824 4.778062 3.122231 4.218262 8 H 4.266563 5.028645 4.839491 3.266148 4.881015 9 H 4.122817 4.522837 4.820411 3.397470 4.241717 10 C 4.212425 4.459087 5.127018 3.336164 3.887131 11 H 4.591875 4.923940 5.470755 3.646707 4.377173 12 C 4.588148 4.400012 5.615179 3.972859 3.558713 13 C 4.383334 3.937480 5.394915 4.032882 3.067624 14 H 5.447460 5.178401 6.495371 4.834669 4.252421 15 H 5.137033 4.462692 6.149314 4.927068 3.507042 16 H 3.772619 3.397059 4.700156 3.527459 2.735166 6 7 8 9 10 6 H 0.000000 7 C 5.557835 0.000000 8 H 6.051387 1.072962 0.000000 9 H 5.448047 1.073113 1.824656 0.000000 10 C 5.501814 1.320593 2.091122 2.097947 0.000000 11 H 5.984474 2.070075 2.404536 3.040714 1.075460 12 C 5.327051 2.487677 3.461098 2.763296 1.477093 13 C 4.710820 3.055765 4.111434 2.882296 2.487945 14 H 6.071206 3.354990 4.231805 3.742781 2.167125 15 H 5.074562 4.109751 5.170949 3.885439 3.460830 16 H 4.132168 2.884017 3.889725 2.438808 2.763926 11 12 13 14 15 11 H 0.000000 12 C 2.167830 0.000000 13 C 3.357036 1.320346 0.000000 14 H 2.439456 1.075458 2.070108 0.000000 15 H 4.234095 2.090400 1.072945 2.403930 0.000000 16 H 3.745134 2.097748 1.073218 3.040775 1.825301 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): 4.1131481 1.5263754 1.2141030 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 197.9484156799 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) = -231.657545050 A.U. after 8 cycles Convg = 0.7771D-08 -V/T = 2.0022 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000108934 0.000092388 0.000190981 2 6 -0.000343269 0.000035897 -0.000357117 3 1 -0.000003175 -0.000000368 0.000020562 4 1 -0.000003672 0.000021961 0.000055103 5 1 -0.000035901 0.000012086 -0.000035450 6 1 -0.000035228 -0.000010589 -0.000068595 7 6 0.000598908 -0.000081881 0.000103704 8 1 -0.000021903 -0.000023580 -0.000032009 9 1 0.000193019 0.000008529 0.000148187 10 6 -0.000431688 0.000060730 -0.000230630 11 1 -0.000157525 0.000001913 -0.000140151 12 6 0.000340754 -0.000059594 0.000335374 13 6 -0.000047383 -0.000045255 -0.000052135 14 1 0.000142844 0.000004630 0.000068657 15 1 0.000051977 0.000008179 0.000049351 16 1 -0.000138825 -0.000025047 -0.000055832 ------------------------------------------------------------------- Cartesian Forces: Max 0.000598908 RMS 0.000166705 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000001550 Magnitude of corrector gradient = 0.0011258249 Magnitude of analytic gradient = 0.0011549667 Magnitude of difference = 0.0001566887 Angle between gradients (degrees)= 7.7415 Pt 82 Step number 3 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.628836 -0.651761 -0.406065 2 6 0 -2.650280 0.662497 -0.457422 3 1 0 -3.521890 -1.228404 -0.252959 4 1 0 -1.714296 -1.202816 -0.511121 5 1 0 -1.755333 1.233876 -0.612838 6 1 0 -3.561528 1.220484 -0.349229 7 6 0 1.155026 -1.532034 0.674994 8 1 0 1.056301 -2.589138 0.519561 9 1 0 0.906289 -1.166854 1.653115 10 6 0 1.580542 -0.731740 -0.285474 11 1 0 1.858243 -1.153671 -1.235087 12 6 0 1.739362 0.732493 -0.172587 13 6 0 1.036979 1.520592 0.620478 14 1 0 2.492097 1.163850 -0.808328 15 1 0 1.221093 2.576771 0.664028 16 1 0 0.247455 1.145353 1.243324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315437 0.000000 3 H 1.074013 2.092132 0.000000 4 H 1.072884 2.087665 1.826116 0.000000 5 H 2.088394 1.073106 3.051730 2.439159 0.000000 6 H 2.092474 1.073977 2.451099 3.051369 1.825379 7 C 4.032515 4.536374 4.777743 3.122220 4.216510 8 H 4.265026 5.026567 4.838205 3.265027 4.878837 9 H 4.123427 4.522176 4.821378 3.398923 4.240552 10 C 4.211864 4.457950 5.126650 3.335983 3.885727 11 H 4.590541 4.922399 5.469552 3.645487 4.375558 12 C 4.588227 4.399431 5.615368 3.973384 3.557823 13 C 4.383047 3.936251 5.394734 4.033234 3.065988 14 H 5.448138 5.178661 6.496103 4.835616 4.252503 15 H 5.137165 4.462020 6.149480 4.927754 3.506119 16 H 3.771359 3.394489 4.699101 3.527101 2.732094 6 7 8 9 10 6 H 0.000000 7 C 5.556192 0.000000 8 H 6.049162 1.073021 0.000000 9 H 5.447032 1.073288 1.824922 0.000000 10 C 5.500556 1.320618 2.091133 2.098110 0.000000 11 H 5.982915 2.070285 2.404676 3.041069 1.075597 12 C 5.326235 2.487554 3.461051 2.763099 1.477141 13 C 4.709210 3.055394 4.111014 2.881976 2.487811 14 H 6.071273 3.354966 4.231987 3.742414 2.167388 15 H 5.073428 4.109351 5.170555 3.884858 3.460780 16 H 4.129191 2.883590 3.889022 2.438913 2.763661 11 12 13 14 15 11 H 0.000000 12 C 2.168099 0.000000 13 C 3.356974 1.320376 0.000000 14 H 2.440245 1.075567 2.070294 0.000000 15 H 4.234240 2.090428 1.072991 2.404086 0.000000 16 H 3.744686 2.097867 1.073354 3.041059 1.825517 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): 4.1137981 1.5268661 1.2144550 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 197.9579426435 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) = -231.657544653 A.U. after 8 cycles Convg = 0.5183D-08 -V/T = 2.0022 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000113631 0.000058661 0.000197388 2 6 -0.000347061 0.000070673 -0.000367400 3 1 -0.000003581 -0.000003312 0.000021100 4 1 0.000005267 0.000011586 0.000053027 5 1 -0.000035123 0.000014638 -0.000035786 6 1 -0.000043508 -0.000000647 -0.000066297 7 6 0.000612992 -0.000088153 0.000161361 8 1 -0.000016075 0.000016364 -0.000005459 9 1 0.000208623 -0.000039011 0.000018704 10 6 -0.000458032 0.000058924 -0.000285276 11 1 -0.000178286 0.000041717 -0.000046579 12 6 0.000379589 -0.000056167 0.000333831 13 6 -0.000075877 -0.000047027 -0.000038234 14 1 0.000083468 -0.000029986 0.000116652 15 1 0.000033503 -0.000023127 0.000053420 16 1 -0.000052268 0.000014865 -0.000110451 ------------------------------------------------------------------- Cartesian Forces: Max 0.000612992 RMS 0.000172199 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000750 Magnitude of corrector gradient = 0.0011947023 Magnitude of analytic gradient = 0.0011930296 Magnitude of difference = 0.0000990609 Angle between gradients (degrees)= 4.7548 Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0000924737 Current lowest Hessian eigenvalue = 0.0000120102 Pt 82 Step number 4 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 62 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26241 NET REACTION COORDINATE UP TO THIS POINT = 16.36865 # OF POINTS ALONG THE PATH = 82 # OF STEPS = 4 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.631571 -0.649900 -0.401270 2 6 0 -2.658713 0.663815 -0.466297 3 1 0 -3.522858 -1.228945 -0.246918 4 1 0 -1.713950 -1.198010 -0.495512 5 1 0 -1.765604 1.237763 -0.623095 6 1 0 -3.573031 1.218919 -0.368685 7 6 0 1.169934 -1.533954 0.677875 8 1 0 1.051725 -2.588585 0.516580 9 1 0 0.963780 -1.172821 1.669332 10 6 0 1.569644 -0.730162 -0.291400 11 1 0 1.809522 -1.145267 -1.256082 12 6 0 1.748012 0.730900 -0.164450 13 6 0 1.035570 1.519333 0.619312 14 1 0 2.521180 1.158077 -0.779694 15 1 0 1.231493 2.572997 0.678946 16 1 0 0.225173 1.145484 1.217430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315604 0.000000 3 H 1.074016 2.092227 0.000000 4 H 1.073002 2.088019 1.826171 0.000000 5 H 2.088630 1.073147 3.051901 2.439658 0.000000 6 H 2.092820 1.074079 2.451404 3.051854 1.825341 7 C 4.049388 4.560467 4.792762 3.131531 4.241736 8 H 4.262349 5.031054 4.833049 3.256838 4.886424 9 H 4.181792 4.588747 4.879045 3.443461 4.302984 10 C 4.203417 4.455644 5.117063 3.323031 3.886725 11 H 4.549659 4.884840 5.427678 3.605011 4.342928 12 C 4.598200 4.417561 5.624044 3.976868 3.579492 13 C 4.381219 3.944387 5.392833 4.023263 3.077244 14 H 5.473831 5.212850 6.520132 4.854713 4.290384 15 H 5.145599 4.482216 6.157584 4.927015 3.529979 16 H 3.742269 3.373980 4.672254 3.490893 2.712792 6 7 8 9 10 6 H 0.000000 7 C 5.582949 0.000000 8 H 6.055506 1.073423 0.000000 9 H 5.518749 1.075129 1.827829 0.000000 10 C 5.500181 1.321115 2.091604 2.099401 0.000000 11 H 5.945479 2.073726 2.408268 3.045338 1.077248 12 C 5.347278 2.484603 3.459422 2.757160 1.477374 13 C 4.722879 3.056803 4.109235 2.890569 2.484927 14 H 6.108358 3.346253 4.228132 3.722406 2.170092 15 H 5.100442 4.107413 5.167263 3.883772 3.459303 16 H 4.116735 2.891899 3.888142 2.474731 2.757212 11 12 13 14 15 11 H 0.000000 12 C 2.171507 0.000000 13 C 3.349059 1.320411 0.000000 14 H 2.457396 1.076473 2.072381 0.000000 15 H 4.231304 2.090797 1.073382 2.406849 0.000000 16 H 3.725045 2.097740 1.074362 3.043077 1.827687 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): 4.1178909 1.5206117 1.2106525 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 197.8385034771 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) = -231.657646461 A.U. after 10 cycles Convg = 0.8962D-08 -V/T = 2.0022 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 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= 2.43D+01 2.95D+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= 5.99D-01 2.52D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.64D-03 2.04D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.25D-05 1.15D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.05D-07 7.90D-05. 46 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.72D-10 3.59D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.94D-12 2.33D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.10D-15 8.25D-09. Inverted reduced A of dimension 310 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 -0.000068596 0.000234025 0.000208369 2 6 -0.000376437 -0.000091505 -0.000374550 3 1 0.000002284 0.000005490 0.000025639 4 1 -0.000063640 0.000080682 0.000060752 5 1 -0.000043842 0.000006296 -0.000039294 6 1 0.000021206 -0.000067504 -0.000075170 7 6 0.000516156 0.000289359 0.000370226 8 1 0.000008002 0.000257406 0.000210283 9 1 0.000394450 -0.000469360 -0.001325139 10 6 -0.000256108 -0.000376002 -0.000335286 11 1 -0.000405881 0.000433442 0.001037500 12 6 0.000433268 0.000041813 -0.000028483 13 6 -0.000241757 -0.000094115 0.000214845 14 1 -0.000378829 -0.000266556 0.000421425 15 1 -0.000122195 -0.000277185 0.000078969 16 1 0.000581918 0.000293714 -0.000450085 ------------------------------------------------------------------- Cartesian Forces: Max 0.001325139 RMS 0.000362910 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 NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.631726 -0.649548 -0.400510 2 6 0 -2.659615 0.663909 -0.467469 3 1 0 -3.522711 -1.228918 -0.245688 4 1 0 -1.713789 -1.197115 -0.493587 5 1 0 -1.766791 1.238187 -0.624645 6 1 0 -3.574271 1.218460 -0.371062 7 6 0 1.170551 -1.534518 0.677266 8 1 0 1.053712 -2.589051 0.516911 9 1 0 0.963148 -1.174083 1.666701 10 6 0 1.569938 -0.730098 -0.290827 11 1 0 1.810359 -1.144493 -1.253924 12 6 0 1.747290 0.730827 -0.164681 13 6 0 1.036415 1.519459 0.620014 14 1 0 2.518266 1.157695 -0.781451 15 1 0 1.231046 2.573040 0.678542 16 1 0 0.228743 1.145929 1.220208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315458 0.000000 3 H 1.074008 2.092107 0.000000 4 H 1.072894 2.087745 1.826106 0.000000 5 H 2.088515 1.073142 3.051798 2.439402 0.000000 6 H 2.092537 1.073973 2.451129 3.051460 1.825288 7 C 4.049949 4.562200 4.792905 3.131159 4.243919 8 H 4.264480 5.033840 4.834787 3.258475 4.889391 9 H 4.179907 4.588824 4.876799 3.439967 4.303706 10 C 4.203868 4.456857 5.117219 3.322963 3.888360 11 H 4.550319 4.885641 5.428195 3.605621 4.343864 12 C 4.597481 4.417801 5.623172 3.975451 3.580188 13 C 4.381931 3.946545 5.393389 4.022873 3.079976 14 H 5.471166 5.210840 6.517389 4.851627 4.288680 15 H 5.144943 4.482785 6.156889 4.925445 3.530886 16 H 3.746031 3.379824 4.675699 3.492905 2.719219 6 7 8 9 10 6 H 0.000000 7 C 5.584910 0.000000 8 H 6.058371 1.073035 0.000000 9 H 5.519503 1.073271 1.825474 0.000000 10 C 5.501473 1.320533 2.091563 2.096958 0.000000 11 H 5.946194 2.071465 2.407305 3.041166 1.075677 12 C 5.347839 2.484611 3.459365 2.756360 1.477047 13 C 4.725596 3.057457 4.109839 2.890690 2.484911 14 H 6.106645 3.345475 4.227146 3.721428 2.168824 15 H 5.101728 4.108004 5.167664 3.884477 3.459081 16 H 4.123144 2.892505 3.889123 2.474098 2.757084 11 12 13 14 15 11 H 0.000000 12 C 2.169620 0.000000 13 C 3.347726 1.320239 0.000000 14 H 2.454471 1.075651 2.071439 0.000000 15 H 4.229666 2.090761 1.073005 2.406598 0.000000 16 H 3.724093 2.096714 1.073355 3.041166 1.826105 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): 4.1175772 1.5202004 1.2103026 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 197.8645228344 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) = -231.657654924 A.U. after 9 cycles Convg = 0.6338D-08 -V/T = 2.0022 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000099870 0.000090846 0.000217721 2 6 -0.000342495 0.000051150 -0.000378543 3 1 -0.000001757 -0.000000965 0.000023950 4 1 0.000001316 0.000019622 0.000056371 5 1 -0.000035499 0.000013286 -0.000037207 6 1 -0.000038555 -0.000007543 -0.000069650 7 6 0.000502791 -0.000107105 0.000046809 8 1 0.000004875 -0.000001067 -0.000006214 9 1 0.000135599 -0.000023661 0.000026426 10 6 -0.000281535 0.000044199 -0.000142677 11 1 -0.000110184 0.000024492 -0.000040049 12 6 0.000202692 -0.000045394 0.000218573 13 6 0.000018308 -0.000034772 0.000035076 14 1 0.000049837 -0.000015513 0.000059257 15 1 0.000022935 -0.000010922 0.000035300 16 1 -0.000028459 0.000003350 -0.000045146 ------------------------------------------------------------------- Cartesian Forces: Max 0.000502791 RMS 0.000132992 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000619 Magnitude of corrector gradient = 0.0009269201 Magnitude of analytic gradient = 0.0009213943 Magnitude of difference = 0.0000161086 Angle between gradients (degrees)= 0.9381 Pt 83 Step number 2 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.632078 -0.649148 -0.399533 2 6 0 -2.660935 0.664183 -0.469035 3 1 0 -3.522740 -1.228917 -0.244335 4 1 0 -1.713639 -1.196211 -0.490908 5 1 0 -1.768381 1.238831 -0.626472 6 1 0 -3.576086 1.218252 -0.374377 7 6 0 1.171089 -1.535134 0.676958 8 1 0 1.056615 -2.589881 0.516720 9 1 0 0.960449 -1.174970 1.665568 10 6 0 1.571195 -0.730247 -0.290377 11 1 0 1.814392 -1.144701 -1.252536 12 6 0 1.746510 0.730947 -0.165126 13 6 0 1.037051 1.519422 0.620964 14 1 0 2.515053 1.158401 -0.784295 15 1 0 1.230524 2.573248 0.677899 16 1 0 0.231809 1.145686 1.224025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315485 0.000000 3 H 1.074010 2.092134 0.000000 4 H 1.072919 2.087801 1.826119 0.000000 5 H 2.088526 1.073154 3.051817 2.439426 0.000000 6 H 2.092598 1.073990 2.451203 3.051544 1.825315 7 C 4.050665 4.564505 4.793180 3.130565 4.246680 8 H 4.267601 5.037938 4.837553 3.260666 4.893518 9 H 4.177007 4.588403 4.873359 3.435345 4.304230 10 C 4.205472 4.459516 5.118493 3.323774 3.891400 11 H 4.554589 4.890244 5.432175 3.609672 4.348498 12 C 4.596916 4.418415 5.622484 3.974003 3.581234 13 C 4.382536 3.949004 5.393867 4.022091 3.083063 14 H 5.468842 5.209078 6.515043 4.848929 4.287094 15 H 5.144355 4.483686 6.156338 4.923721 3.532065 16 H 3.749562 3.386187 4.678831 3.494316 2.726495 6 7 8 9 10 6 H 0.000000 7 C 5.587675 0.000000 8 H 6.062825 1.072973 0.000000 9 H 5.519877 1.073051 1.825123 0.000000 10 C 5.504381 1.320479 2.091516 2.096786 0.000000 11 H 5.950795 2.071043 2.406873 3.040636 1.075484 12 C 5.348951 2.485023 3.459590 2.757146 1.476993 13 C 4.728894 3.058008 4.110671 2.890815 2.485329 14 H 6.105210 3.346137 4.227209 3.723338 2.168366 15 H 5.103606 4.108813 5.168571 3.885559 3.459291 16 H 4.130402 2.892807 3.890379 2.472109 2.757987 11 12 13 14 15 11 H 0.000000 12 C 2.169130 0.000000 13 C 3.348404 1.320213 0.000000 14 H 2.452439 1.075521 2.071130 0.000000 15 H 4.229732 2.090696 1.072951 2.406204 0.000000 16 H 3.726097 2.096681 1.073208 3.040841 1.825820 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): 4.1160381 1.5193138 1.2096926 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 197.8443989624 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) = -231.657654775 A.U. after 9 cycles Convg = 0.3879D-08 -V/T = 2.0022 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000093233 0.000119326 0.000205275 2 6 -0.000331827 0.000020291 -0.000358355 3 1 -0.000001844 0.000001129 0.000023007 4 1 -0.000009573 0.000030440 0.000059296 5 1 -0.000036090 0.000011887 -0.000036832 6 1 -0.000028376 -0.000017699 -0.000072945 7 6 0.000477934 -0.000109511 0.000017915 8 1 -0.000003896 -0.000039044 -0.000038303 9 1 0.000125790 0.000032527 0.000194593 10 6 -0.000258967 0.000065847 -0.000119532 11 1 -0.000088560 -0.000025619 -0.000173254 12 6 0.000177094 -0.000050013 0.000233097 13 6 0.000031869 -0.000045049 0.000015790 14 1 0.000122923 0.000024539 0.000010859 15 1 0.000045568 0.000023611 0.000034080 16 1 -0.000128813 -0.000042660 0.000005308 ------------------------------------------------------------------- Cartesian Forces: Max 0.000477934 RMS 0.000134673 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000005722 Magnitude of corrector gradient = 0.0008516645 Magnitude of analytic gradient = 0.0009330420 Magnitude of difference = 0.0002902746 Angle between gradients (degrees)= 17.9828 Pt 83 Step number 3 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.631739 -0.649489 -0.400418 2 6 0 -2.659696 0.663914 -0.467586 3 1 0 -3.522702 -1.228889 -0.245602 4 1 0 -1.713762 -1.196979 -0.493309 5 1 0 -1.766893 1.238225 -0.624748 6 1 0 -3.574397 1.218385 -0.371383 7 6 0 1.170446 -1.534593 0.677201 8 1 0 1.054089 -2.589202 0.516762 9 1 0 0.962256 -1.174147 1.666620 10 6 0 1.570256 -0.730146 -0.290715 11 1 0 1.811396 -1.144670 -1.253702 12 6 0 1.747077 0.730883 -0.164856 13 6 0 1.036506 1.519462 0.620191 14 1 0 2.517528 1.157951 -0.782267 15 1 0 1.230905 2.573139 0.678286 16 1 0 0.229311 1.145832 1.221121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315417 0.000000 3 H 1.074005 2.092071 0.000000 4 H 1.072872 2.087672 1.826099 0.000000 5 H 2.088479 1.073140 3.051765 2.439327 0.000000 6 H 2.092463 1.073951 2.451050 3.051362 1.825283 7 C 4.049850 4.562231 4.792771 3.130932 4.244001 8 H 4.264860 5.034272 4.835148 3.258761 4.889803 9 H 4.179081 4.588228 4.875904 3.439025 4.303273 10 C 4.204200 4.457261 5.117518 3.323214 3.888781 11 H 4.551345 4.886677 5.429176 3.606615 4.344873 12 C 4.597276 4.417666 5.622970 3.975165 3.580067 13 C 4.382010 3.946786 5.393459 4.022798 3.080261 14 H 5.470613 5.210254 6.516855 4.851084 4.288067 15 H 5.144799 4.482738 6.156766 4.925190 3.530820 16 H 3.746756 3.380878 4.676342 3.493361 2.720404 6 7 8 9 10 6 H 0.000000 7 C 5.584975 0.000000 8 H 6.058828 1.073070 0.000000 9 H 5.518957 1.073412 1.825647 0.000000 10 C 5.501884 1.320547 2.091539 2.097132 0.000000 11 H 5.947208 2.071533 2.407225 3.041413 1.075790 12 C 5.347747 2.484742 3.459450 2.756699 1.477062 13 C 4.725916 3.057522 4.110003 2.890684 2.485030 14 H 6.106065 3.345815 4.227326 3.722177 2.168839 15 H 5.101773 4.108177 5.167893 3.884730 3.459164 16 H 4.124261 2.892449 3.889326 2.473455 2.757367 11 12 13 14 15 11 H 0.000000 12 C 2.169659 0.000000 13 C 3.348063 1.320253 0.000000 14 H 2.454168 1.075722 2.071474 0.000000 15 H 4.229852 2.090749 1.073034 2.406527 0.000000 16 H 3.724801 2.096838 1.073443 3.041323 1.826216 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): 4.1172272 1.5201424 1.2102641 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 197.8601970678 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) = -231.657653955 A.U. after 9 cycles Convg = 0.4168D-08 -V/T = 2.0022 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000103519 0.000047465 0.000221666 2 6 -0.000338616 0.000094874 -0.000382755 3 1 -0.000002511 -0.000003799 0.000023460 4 1 0.000013696 0.000005575 0.000055146 5 1 -0.000033897 0.000015692 -0.000036225 6 1 -0.000050017 0.000006285 -0.000067834 7 6 0.000500817 -0.000089308 0.000117147 8 1 0.000003210 0.000024885 0.000010054 9 1 0.000154123 -0.000060195 -0.000073768 10 6 -0.000283868 0.000023671 -0.000208194 11 1 -0.000129913 0.000055227 0.000036427 12 6 0.000239086 -0.000032400 0.000202108 13 6 -0.000014755 -0.000046903 0.000053120 14 1 0.000012396 -0.000036081 0.000093076 15 1 0.000012578 -0.000032451 0.000040271 16 1 0.000021189 0.000027464 -0.000083702 ------------------------------------------------------------------- Cartesian Forces: Max 0.000500817 RMS 0.000138685 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000003495 Magnitude of corrector gradient = 0.0009515070 Magnitude of analytic gradient = 0.0009608413 Magnitude of difference = 0.0002150998 Angle between gradients (degrees)= 12.9045 Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0001792772 Current lowest Hessian eigenvalue = 0.0000139376 Pt 83 Step number 4 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 63 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25905 NET REACTION COORDINATE UP TO THIS POINT = 16.62770 # OF POINTS ALONG THE PATH = 83 # OF STEPS = 4 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.635131 -0.646505 -0.392951 2 6 0 -2.671200 0.665844 -0.480365 3 1 0 -3.523545 -1.229317 -0.236214 4 1 0 -1.712820 -1.189601 -0.470234 5 1 0 -1.780916 1.243695 -0.639315 6 1 0 -3.590243 1.216013 -0.399677 7 6 0 1.186942 -1.537821 0.679032 8 1 0 1.055715 -2.590215 0.513870 9 1 0 1.015733 -1.182321 1.678770 10 6 0 1.561661 -0.728783 -0.295662 11 1 0 1.769358 -1.136030 -1.270906 12 6 0 1.753717 0.729443 -0.157904 13 6 0 1.036918 1.517821 0.621570 14 1 0 2.538427 1.153345 -0.760273 15 1 0 1.239941 2.569335 0.692536 16 1 0 0.215403 1.145104 1.204378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315751 0.000000 3 H 1.074019 2.092304 0.000000 4 H 1.073118 2.088365 1.826216 0.000000 5 H 2.088836 1.073211 3.052054 2.440114 0.000000 6 H 2.093145 1.074168 2.451695 3.052323 1.825337 7 C 4.068394 4.591906 4.808486 3.138581 4.275868 8 H 4.268803 5.047803 4.835731 3.254992 4.906646 9 H 4.231776 4.655217 4.926907 3.473222 4.368101 10 C 4.198726 4.460517 5.110126 3.311353 3.896355 11 H 4.517739 4.856980 5.393896 3.573445 4.320467 12 C 4.605482 4.437106 5.629597 3.974564 3.604141 13 C 4.381496 3.961094 5.392623 4.010391 3.099220 14 H 5.489999 5.239868 6.534464 4.862779 4.321980 15 H 5.151319 4.505108 6.163046 4.919394 3.557629 16 H 3.726508 3.376466 4.657565 3.460234 2.719229 6 7 8 9 10 6 H 0.000000 7 C 5.618604 0.000000 8 H 6.075102 1.073327 0.000000 9 H 5.593474 1.074787 1.827773 0.000000 10 C 5.507736 1.320979 2.091949 2.098122 0.000000 11 H 5.917471 2.074344 2.410263 3.044779 1.077074 12 C 5.371509 2.482374 3.458123 2.751878 1.477256 13 C 4.748121 3.059862 4.109490 2.899809 2.482720 14 H 6.139588 3.337736 4.223282 3.704438 2.170792 15 H 5.133721 4.107520 5.165928 3.885595 3.457979 16 H 4.130491 2.901373 3.890441 2.506489 2.752087 11 12 13 14 15 11 H 0.000000 12 C 2.172327 0.000000 13 C 3.340787 1.320197 0.000000 14 H 2.468491 1.076248 2.072887 0.000000 15 H 4.226714 2.091032 1.073282 2.408681 0.000000 16 H 3.707476 2.096425 1.073998 3.042427 1.827592 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): 4.1188826 1.5119037 1.2051777 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 197.6993880443 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) = -231.657726824 A.U. after 10 cycles Convg = 0.8208D-08 -V/T = 2.0022 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 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= 2.42D+01 2.92D+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 2.51D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.62D-03 2.03D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.21D-05 1.10D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.03D-07 7.59D-05. 46 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.69D-10 3.48D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.95D-12 2.39D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.12D-15 8.28D-09. Inverted reduced A of dimension 310 with in-core refinement. Isotropic polarizability for W= 0.000000 54.71 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 -0.000029648 0.000395002 0.000199734 2 6 -0.000365098 -0.000243927 -0.000340314 3 1 0.000004903 0.000014162 0.000022875 4 1 -0.000121941 0.000139383 0.000066732 5 1 -0.000042616 -0.000000949 -0.000034763 6 1 0.000082983 -0.000125321 -0.000080902 7 6 0.000411489 0.000272518 0.000189399 8 1 0.000028377 0.000167530 0.000158548 9 1 0.000248956 -0.000361592 -0.001089791 10 6 -0.000101561 -0.000391335 -0.000156489 11 1 -0.000268914 0.000335581 0.000893024 12 6 0.000214300 0.000023626 -0.000101964 13 6 -0.000100767 -0.000056246 0.000228602 14 1 -0.000256456 -0.000161373 0.000235017 15 1 -0.000084856 -0.000189110 0.000043315 16 1 0.000380850 0.000182051 -0.000233022 ------------------------------------------------------------------- Cartesian Forces: Max 0.001089791 RMS 0.000288968 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 NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.635246 -0.645995 -0.392023 2 6 0 -2.672015 0.665893 -0.481659 3 1 0 -3.523436 -1.229147 -0.235388 4 1 0 -1.712579 -1.188357 -0.467337 5 1 0 -1.781933 1.244086 -0.640412 6 1 0 -3.591444 1.215319 -0.403029 7 6 0 1.187207 -1.538372 0.678380 8 1 0 1.058323 -2.590905 0.513985 9 1 0 1.013020 -1.183303 1.676166 10 6 0 1.562571 -0.728887 -0.294985 11 1 0 1.772479 -1.135982 -1.268384 12 6 0 1.752473 0.729535 -0.158708 13 6 0 1.037878 1.517821 0.622747 14 1 0 2.533897 1.153799 -0.764187 15 1 0 1.239302 2.569514 0.691732 16 1 0 0.219905 1.145033 1.209378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315460 0.000000 3 H 1.074003 2.092067 0.000000 4 H 1.072914 2.087814 1.826107 0.000000 5 H 2.088599 1.073199 3.051845 2.439579 0.000000 6 H 2.092587 1.073964 2.451151 3.051545 1.825242 7 C 4.068569 4.593264 4.808405 3.137505 4.277508 8 H 4.271531 5.051085 4.838229 3.256997 4.909871 9 H 4.227996 4.653517 4.922964 3.467495 4.366980 10 C 4.199756 4.462284 5.110898 3.311710 3.898416 11 H 4.520634 4.859960 5.396524 3.576317 4.323530 12 C 4.604194 4.436716 5.628280 3.972424 3.604002 13 C 4.382202 3.963433 5.393312 4.009576 3.101908 14 H 5.486147 5.236353 6.530647 4.858639 4.318548 15 H 5.150353 4.505443 6.162228 4.917178 3.557981 16 H 3.731508 3.384137 4.662261 3.462741 2.727433 6 7 8 9 10 6 H 0.000000 7 C 5.620299 0.000000 8 H 6.078534 1.073062 0.000000 9 H 5.592631 1.073309 1.825940 0.000000 10 C 5.509580 1.320455 2.091843 2.096171 0.000000 11 H 5.920229 2.072281 2.409078 3.041280 1.075775 12 C 5.371510 2.482669 3.458277 2.751818 1.477035 13 C 4.751247 3.060345 4.110216 2.899376 2.482989 14 H 6.136287 3.338017 4.223014 3.705460 2.169824 15 H 5.135022 4.108238 5.166649 3.886380 3.457971 16 H 4.138982 2.901430 3.891497 2.503612 2.752715 11 12 13 14 15 11 H 0.000000 12 C 2.170699 0.000000 13 C 3.340462 1.320118 0.000000 14 H 2.465172 1.075745 2.072238 0.000000 15 H 4.225758 2.090960 1.073027 2.408303 0.000000 16 H 3.708479 2.095964 1.073400 3.041315 1.826547 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): 4.1179721 1.5115095 1.2048944 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 197.7175370520 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) = -231.657733505 A.U. after 9 cycles Convg = 0.8721D-08 -V/T = 2.0022 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000083803 0.000103770 0.000225628 2 6 -0.000307663 0.000046922 -0.000362799 3 1 -0.000001400 0.000000478 0.000021358 4 1 -0.000000140 0.000022434 0.000059548 5 1 -0.000031496 0.000012338 -0.000032270 6 1 -0.000032855 -0.000009656 -0.000071466 7 6 0.000379539 -0.000098345 0.000010614 8 1 0.000017767 -0.000002028 -0.000003116 9 1 0.000081519 -0.000022539 0.000000853 10 6 -0.000115237 0.000015326 -0.000079618 11 1 -0.000057345 0.000017504 -0.000012119 12 6 0.000076604 -0.000019417 0.000099441 13 6 0.000049702 -0.000049213 0.000106104 14 1 0.000008088 -0.000007802 0.000025756 15 1 0.000010393 -0.000010338 0.000023486 16 1 0.000006329 0.000000568 -0.000011401 ------------------------------------------------------------------- Cartesian Forces: Max 0.000379539 RMS 0.000104988 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000340 Magnitude of corrector gradient = 0.0007304176 Magnitude of analytic gradient = 0.0007273770 Magnitude of difference = 0.0000295788 Angle between gradients (degrees)= 2.3129 Pt 84 Step number 2 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.635536 -0.645550 -0.391119 2 6 0 -2.672956 0.666186 -0.482946 3 1 0 -3.523557 -1.228953 -0.234452 4 1 0 -1.712488 -1.187545 -0.464776 5 1 0 -1.782972 1.244573 -0.641609 6 1 0 -3.592749 1.215275 -0.406040 7 6 0 1.187116 -1.538819 0.677949 8 1 0 1.061478 -2.591733 0.513903 9 1 0 1.007588 -1.183657 1.674435 10 6 0 1.564544 -0.729165 -0.294372 11 1 0 1.779201 -1.136797 -1.266206 12 6 0 1.751283 0.729755 -0.159603 13 6 0 1.038412 1.517577 0.623888 14 1 0 2.529310 1.155100 -0.768469 15 1 0 1.238052 2.569691 0.690695 16 1 0 0.223734 1.144224 1.214493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315479 0.000000 3 H 1.074004 2.092086 0.000000 4 H 1.072940 2.087857 1.826125 0.000000 5 H 2.088583 1.073208 3.051843 2.439557 0.000000 6 H 2.092642 1.073980 2.451220 3.051618 1.825279 7 C 4.068599 4.594549 4.808215 3.136386 4.279010 8 H 4.274881 5.055071 4.841461 3.259516 4.913589 9 H 4.222372 4.650013 4.917029 3.460499 4.364355 10 C 4.202026 4.465308 5.112939 3.313320 3.901549 11 H 4.527362 4.866821 5.402985 3.582843 4.330141 12 C 4.603178 4.436495 5.627262 3.970754 3.603933 13 C 4.382608 3.965375 5.393675 4.008781 3.104226 14 H 5.482734 5.232985 6.527334 4.855211 4.315076 15 H 5.149057 4.505191 6.161048 4.915041 3.557746 16 H 3.735867 3.391258 4.666218 3.464974 2.735334 6 7 8 9 10 6 H 0.000000 7 C 5.622025 0.000000 8 H 6.082880 1.072998 0.000000 9 H 5.589844 1.073012 1.825491 0.000000 10 C 5.512802 1.320378 2.091780 2.095939 0.000000 11 H 5.927054 2.071696 2.408475 3.040551 1.075501 12 C 5.371698 2.483185 3.458573 2.752803 1.476985 13 C 4.753923 3.060489 4.110846 2.898493 2.483519 14 H 6.133073 3.339283 4.223478 3.708531 2.169332 15 H 5.135553 4.108846 5.167469 3.886963 3.458238 16 H 4.146892 2.900811 3.892302 2.499001 2.753912 11 12 13 14 15 11 H 0.000000 12 C 2.170107 0.000000 13 C 3.341694 1.320116 0.000000 14 H 2.462356 1.075622 2.071913 0.000000 15 H 4.226152 2.090880 1.072970 2.407816 0.000000 16 H 3.711657 2.096028 1.073270 3.041043 1.826243 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): 4.1165287 1.5108485 1.2044799 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 197.7030578872 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) = -231.657733127 A.U. after 9 cycles Convg = 0.5146D-08 -V/T = 2.0022 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000078115 0.000120968 0.000205352 2 6 -0.000292927 0.000025481 -0.000334316 3 1 -0.000002336 0.000000811 0.000022540 4 1 -0.000011264 0.000032392 0.000063119 5 1 -0.000033410 0.000013312 -0.000034967 6 1 -0.000023878 -0.000018589 -0.000076333 7 6 0.000356346 -0.000136357 -0.000025037 8 1 0.000010593 -0.000039150 -0.000039561 9 1 0.000072906 0.000046626 0.000226778 10 6 -0.000106769 0.000077890 -0.000055908 11 1 -0.000033050 -0.000045301 -0.000201214 12 6 0.000056671 -0.000026289 0.000141918 13 6 0.000060239 -0.000061914 0.000067400 14 1 0.000077559 0.000026971 -0.000011303 15 1 0.000032485 0.000025683 0.000024792 16 1 -0.000085050 -0.000042533 0.000026739 ------------------------------------------------------------------- Cartesian Forces: Max 0.000356346 RMS 0.000112140 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000009313 Magnitude of corrector gradient = 0.0006531439 Magnitude of analytic gradient = 0.0007769295 Magnitude of difference = 0.0003487998 Angle between gradients (degrees)= 26.4630 Pt 84 Step number 3 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.635166 -0.646030 -0.392164 2 6 0 -2.671771 0.665836 -0.481394 3 1 0 -3.523398 -1.229123 -0.235555 4 1 0 -1.712589 -1.188431 -0.467769 5 1 0 -1.781660 1.243980 -0.640138 6 1 0 -3.591117 1.215289 -0.402488 7 6 0 1.186839 -1.538292 0.678372 8 1 0 1.058194 -2.590881 0.513898 9 1 0 1.011990 -1.183106 1.676229 10 6 0 1.562803 -0.728925 -0.294928 11 1 0 1.773372 -1.136228 -1.268299 12 6 0 1.752341 0.729591 -0.158862 13 6 0 1.037824 1.517817 0.622741 14 1 0 2.533504 1.154025 -0.764674 15 1 0 1.239100 2.569588 0.691487 16 1 0 0.220069 1.144913 1.209743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315406 0.000000 3 H 1.074002 2.092026 0.000000 4 H 1.072876 2.087707 1.826090 0.000000 5 H 2.088564 1.073195 3.051815 2.439489 0.000000 6 H 2.092476 1.073928 2.451042 3.051393 1.825221 7 C 4.068157 4.592614 4.808032 3.137312 4.276855 8 H 4.271335 5.050688 4.838083 3.256958 4.909453 9 H 4.227109 4.652314 4.922071 3.467000 4.365867 10 C 4.199913 4.462257 5.111082 3.311981 3.898328 11 H 4.521406 4.860652 5.397310 3.577079 4.324145 12 C 4.604018 4.436312 5.628132 3.972402 3.603525 13 C 4.382137 3.963090 5.393245 4.009709 3.101507 14 H 5.485810 5.235786 6.530346 4.858452 4.317898 15 H 5.150187 4.504978 6.162060 4.917219 3.557450 16 H 3.731749 3.384110 4.662454 3.463194 2.727416 6 7 8 9 10 6 H 0.000000 7 C 5.619548 0.000000 8 H 6.078058 1.073101 0.000000 9 H 5.591240 1.073521 1.826192 0.000000 10 C 5.509485 1.320506 2.091820 2.096458 0.000000 11 H 5.920895 2.072488 2.409091 3.041734 1.075958 12 C 5.371015 2.482750 3.458321 2.752107 1.477060 13 C 4.750759 3.060245 4.110190 2.899223 2.483056 14 H 6.135626 3.338331 4.223222 3.706102 2.169889 15 H 5.134383 4.108233 5.166691 3.886388 3.458031 16 H 4.138766 2.901135 3.891376 2.502883 2.752860 11 12 13 14 15 11 H 0.000000 12 C 2.170846 0.000000 13 C 3.340811 1.320128 0.000000 14 H 2.465095 1.075810 2.072275 0.000000 15 H 4.226023 2.090956 1.073061 2.408257 0.000000 16 H 3.709049 2.096051 1.073476 3.041444 1.826666 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): 4.1179072 1.5116708 1.2050100 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 197.7179073600 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) = -231.657732089 A.U. after 9 cycles Convg = 0.6939D-08 -V/T = 2.0022 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000090629 0.000048087 0.000234793 2 6 -0.000304245 0.000103224 -0.000374731 3 1 -0.000001702 -0.000001212 0.000020564 4 1 0.000021327 0.000000575 0.000057425 5 1 -0.000029589 0.000013212 -0.000030388 6 1 -0.000053503 0.000012181 -0.000068138 7 6 0.000391808 -0.000059053 0.000074426 8 1 0.000016941 0.000024628 0.000021146 9 1 0.000103804 -0.000072698 -0.000154902 10 6 -0.000128710 -0.000026999 -0.000136493 11 1 -0.000085953 0.000064140 0.000115838 12 6 0.000114041 -0.000016600 0.000077548 13 6 0.000022896 -0.000050458 0.000123892 14 1 -0.000025614 -0.000028856 0.000055114 15 1 -0.000001830 -0.000035003 0.000026835 16 1 0.000050959 0.000024832 -0.000042929 ------------------------------------------------------------------- Cartesian Forces: Max 0.000391808 RMS 0.000115211 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000006807 Magnitude of corrector gradient = 0.0007654004 Magnitude of analytic gradient = 0.0007982048 Magnitude of difference = 0.0002970635 Angle between gradients (degrees)= 21.7732 Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0001931699 Current lowest Hessian eigenvalue = 0.0000171619 Pt 84 Step number 4 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 64 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25512 NET REACTION COORDINATE UP TO THIS POINT = 16.88283 # OF POINTS ALONG THE PATH = 84 # OF STEPS = 4 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.639113 -0.641566 -0.381696 2 6 0 -2.685673 0.668434 -0.498022 3 1 0 -3.524430 -1.228835 -0.224043 4 1 0 -1.711034 -1.178126 -0.435291 5 1 0 -1.798317 1.250797 -0.657404 6 1 0 -3.610546 1.212180 -0.441285 7 6 0 1.203728 -1.542570 0.678952 8 1 0 1.067586 -2.593774 0.511132 9 1 0 1.054746 -1.192296 1.683430 10 6 0 1.558582 -0.728197 -0.298490 11 1 0 1.745355 -1.129190 -1.280010 12 6 0 1.755630 0.728656 -0.154490 13 6 0 1.039766 1.515187 0.627459 14 1 0 2.541989 1.152641 -0.754122 15 1 0 1.244862 2.565774 0.703899 16 1 0 0.216667 1.141519 1.206721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315979 0.000000 3 H 1.074023 2.092417 0.000000 4 H 1.073359 2.088932 1.826364 0.000000 5 H 2.089017 1.073289 3.052187 2.440618 0.000000 6 H 2.093706 1.074369 2.452175 3.053153 1.825479 7 C 4.087079 4.626148 4.823828 3.141686 4.312890 8 H 4.283442 5.074184 4.846664 3.258911 4.935545 9 H 4.267628 4.712938 4.960710 3.484066 4.425853 10 C 4.199413 4.472593 5.108149 3.303261 3.913311 11 H 4.502034 4.845303 5.375466 3.558451 4.313883 12 C 4.609002 4.454976 5.631665 3.966412 3.627133 13 C 4.382252 3.982787 5.393199 3.993779 3.126578 14 H 5.495608 5.256281 6.538643 4.860280 4.342493 15 H 5.152748 4.526988 6.164924 4.904270 3.583748 16 H 3.722626 3.399049 4.654189 3.434091 2.747192 6 7 8 9 10 6 H 0.000000 7 C 5.658694 0.000000 8 H 6.105514 1.073186 0.000000 9 H 5.662232 1.074180 1.827180 0.000000 10 C 5.523163 1.320802 2.092115 2.096960 0.000000 11 H 5.905180 2.074073 2.410927 3.043501 1.076598 12 C 5.395544 2.481469 3.457600 2.749408 1.477154 13 C 4.781154 3.062582 4.110701 2.906159 2.481798 14 H 6.160771 3.332987 4.220232 3.694899 2.170770 15 H 5.169009 4.108626 5.166191 3.888279 3.457376 16 H 4.167550 2.908120 3.893626 2.525138 2.749951 11 12 13 14 15 11 H 0.000000 12 C 2.172209 0.000000 13 C 3.336019 1.320052 0.000000 14 H 2.473446 1.075956 2.072892 0.000000 15 H 4.223642 2.091105 1.073146 2.409422 0.000000 16 H 3.698221 2.095652 1.073622 3.041735 1.827161 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): 4.1166860 1.5018122 1.1990368 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 197.5232006946 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) = -231.657790805 A.U. after 10 cycles Convg = 0.7004D-08 -V/T = 2.0022 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 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= 2.41D+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= 5.90D-01 2.50D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.59D-03 1.99D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.16D-05 1.08D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.01D-07 7.53D-05. 46 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.67D-10 3.47D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.95D-12 2.41D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.12D-15 8.20D-09. Inverted reduced A of dimension 310 with in-core refinement. Isotropic polarizability for W= 0.000000 54.73 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 0.000039403 0.000623523 0.000153338 2 6 -0.000352591 -0.000469071 -0.000256383 3 1 0.000007121 0.000017194 0.000017896 4 1 -0.000247299 0.000248158 0.000068347 5 1 -0.000041318 -0.000002964 -0.000028904 6 1 0.000215949 -0.000235472 -0.000083059 7 6 0.000327863 0.000212920 0.000013879 8 1 0.000030027 0.000062135 0.000076122 9 1 0.000138947 -0.000196080 -0.000644885 10 6 -0.000029729 -0.000314704 -0.000001448 11 1 -0.000142352 0.000182695 0.000546654 12 6 0.000043139 0.000003992 -0.000071772 13 6 -0.000005368 -0.000054495 0.000176194 14 1 -0.000092569 -0.000049706 0.000068122 15 1 -0.000033299 -0.000086018 0.000020294 16 1 0.000142077 0.000057893 -0.000054395 ------------------------------------------------------------------- Cartesian Forces: Max 0.000644885 RMS 0.000216280 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 NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.638982 -0.641052 -0.381058 2 6 0 -2.685692 0.668304 -0.498657 3 1 0 -3.524273 -1.228558 -0.224284 4 1 0 -1.710815 -1.176828 -0.432693 5 1 0 -1.798374 1.250921 -0.657147 6 1 0 -3.610692 1.211232 -0.444013 7 6 0 1.203402 -1.542764 0.678462 8 1 0 1.069359 -2.594209 0.511185 9 1 0 1.051274 -1.192460 1.681538 10 6 0 1.559521 -0.728374 -0.297988 11 1 0 1.748931 -1.129716 -1.278004 12 6 0 1.754381 0.728816 -0.155443 13 6 0 1.040255 1.515012 0.628412 14 1 0 2.537864 1.153506 -0.758032 15 1 0 1.243956 2.565883 0.703096 16 1 0 0.220088 1.140931 1.211195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315456 0.000000 3 H 1.074003 2.092028 0.000000 4 H 1.072947 2.087881 1.826128 0.000000 5 H 2.088639 1.073264 3.051871 2.439675 0.000000 6 H 2.092640 1.073957 2.451188 3.051638 1.825240 7 C 4.086511 4.625957 4.823338 3.140260 4.312677 8 H 4.285172 5.075842 4.848440 3.260251 4.936994 9 H 4.263371 4.709629 4.956722 3.478412 4.422675 10 C 4.200232 4.473567 5.108872 3.303687 3.914340 11 H 4.505228 4.848313 5.378362 3.561827 4.316974 12 C 4.607502 4.453729 5.630297 3.964332 3.625792 13 C 4.382285 3.983702 5.393439 3.992534 3.127334 14 H 5.492020 5.252450 6.535184 4.856704 4.338505 15 H 5.151410 4.526273 6.163913 4.901895 3.582618 16 H 3.726260 3.404487 4.657824 3.435514 2.752633 6 7 8 9 10 6 H 0.000000 7 C 5.658617 0.000000 8 H 6.107099 1.073073 0.000000 9 H 5.659473 1.073321 1.826186 0.000000 10 C 5.523993 1.320419 2.091975 2.095762 0.000000 11 H 5.907719 2.072672 2.409928 3.041308 1.075817 12 C 5.394443 2.481743 3.457765 2.749574 1.477055 13 C 4.782644 3.062534 4.110996 2.905099 2.482063 14 H 6.156840 3.333793 4.220520 3.696621 2.170315 15 H 5.168999 4.108921 5.166610 3.888395 3.457438 16 H 4.173672 2.907392 3.893911 2.521270 2.750639 11 12 13 14 15 11 H 0.000000 12 C 2.171247 0.000000 13 C 3.336350 1.320041 0.000000 14 H 2.471010 1.075789 2.072619 0.000000 15 H 4.223412 2.091037 1.073034 2.409129 0.000000 16 H 3.699907 2.095612 1.073427 3.041397 1.826734 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): 4.1163616 1.5019117 1.1991547 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 197.5468990343 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) = -231.657794305 A.U. after 9 cycles Convg = 0.7499D-08 -V/T = 2.0022 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000067278 0.000108538 0.000218224 2 6 -0.000251368 0.000044480 -0.000326954 3 1 -0.000001066 0.000002155 0.000017293 4 1 -0.000000844 0.000022674 0.000059032 5 1 -0.000025616 0.000010771 -0.000025810 6 1 -0.000025973 -0.000009826 -0.000068971 7 6 0.000297546 -0.000083304 -0.000005592 8 1 0.000021855 -0.000004102 -0.000002740 9 1 0.000051448 -0.000016387 -0.000002208 10 6 -0.000027174 0.000001140 -0.000049574 11 1 -0.000027888 0.000010111 -0.000005481 12 6 0.000006736 -0.000006945 0.000036445 13 6 0.000041180 -0.000064792 0.000126619 14 1 -0.000007072 -0.000000603 0.000006278 15 1 0.000002797 -0.000008073 0.000016836 16 1 0.000012719 -0.000005838 0.000006603 ------------------------------------------------------------------- Cartesian Forces: Max 0.000326954 RMS 0.000088309 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000234 Magnitude of corrector gradient = 0.0006108476 Magnitude of analytic gradient = 0.0006118257 Magnitude of difference = 0.0000201195 Angle between gradients (degrees)= 1.8835 Pt 85 Step number 2 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.639082 -0.640747 -0.380653 2 6 0 -2.685828 0.668519 -0.499102 3 1 0 -3.524385 -1.228218 -0.223825 4 1 0 -1.710870 -1.176495 -0.431753 5 1 0 -1.798457 1.251062 -0.657582 6 1 0 -3.610860 1.211434 -0.445036 7 6 0 1.203077 -1.542930 0.678174 8 1 0 1.071209 -2.594669 0.511155 9 1 0 1.047124 -1.192379 1.680431 10 6 0 1.560928 -0.728597 -0.297633 11 1 0 1.753825 -1.130470 -1.276602 12 6 0 1.753462 0.728986 -0.156157 13 6 0 1.040329 1.514702 0.629113 14 1 0 2.534678 1.154580 -0.761001 15 1 0 1.242728 2.565904 0.702403 16 1 0 0.222310 1.140049 1.214498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315444 0.000000 3 H 1.074000 2.092024 0.000000 4 H 1.072946 2.087859 1.826128 0.000000 5 H 2.088608 1.073266 3.051852 2.439611 0.000000 6 H 2.092623 1.073948 2.451185 3.051613 1.825254 7 C 4.086225 4.626021 4.823022 3.139634 4.312753 8 H 4.287120 5.077829 4.850450 3.261941 4.938682 9 H 4.259164 4.706191 4.952390 3.473918 4.419733 10 C 4.201749 4.475204 5.110330 3.305036 3.915874 11 H 4.510009 4.852977 5.383065 3.566511 4.321294 12 C 4.606627 4.452928 5.629466 3.963384 3.624930 13 C 4.382197 3.984111 5.393303 3.992126 3.127905 14 H 5.489595 5.249622 6.532880 4.854585 4.335442 15 H 5.150153 4.525178 6.162679 4.900571 3.581504 16 H 3.728714 3.408230 4.659955 3.437107 2.756901 6 7 8 9 10 6 H 0.000000 7 C 5.658808 0.000000 8 H 6.109214 1.073052 0.000000 9 H 5.656212 1.073185 1.825980 0.000000 10 C 5.525652 1.320377 2.091934 2.095668 0.000000 11 H 5.912348 2.072341 2.409548 3.040938 1.075682 12 C 5.393715 2.482062 3.457956 2.750202 1.477035 13 C 4.783234 3.062353 4.111180 2.904067 2.482392 14 H 6.153918 3.334808 4.221018 3.698868 2.170081 15 H 5.168029 4.109096 5.166963 3.888379 3.457608 16 H 4.177600 2.906531 3.894027 2.517466 2.751413 11 12 13 14 15 11 H 0.000000 12 C 2.170939 0.000000 13 C 3.337329 1.320060 0.000000 14 H 2.469216 1.075762 2.072483 0.000000 15 H 4.223844 2.090990 1.073015 2.408842 0.000000 16 H 3.702212 2.095733 1.073404 3.041357 1.826624 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): 4.1156696 1.5017694 1.1991059 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 197.5433319944 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) = -231.657794241 A.U. after 9 cycles Convg = 0.2664D-08 -V/T = 2.0022 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000066227 0.000094659 0.000206161 2 6 -0.000240056 0.000055118 -0.000311159 3 1 -0.000002967 0.000001019 0.000019078 4 1 0.000002228 0.000019055 0.000061215 5 1 -0.000026641 0.000012378 -0.000028526 6 1 -0.000031400 -0.000004955 -0.000071966 7 6 0.000288296 -0.000113551 -0.000007104 8 1 0.000019031 -0.000013443 -0.000017105 9 1 0.000052469 0.000011087 0.000103328 10 6 -0.000031520 0.000043470 -0.000056781 11 1 -0.000020986 -0.000015703 -0.000098067 12 6 0.000013690 -0.000004903 0.000065346 13 6 0.000034215 -0.000075822 0.000102061 14 1 0.000007787 0.000005069 0.000007225 15 1 0.000008935 0.000002513 0.000020341 16 1 -0.000006855 -0.000015991 0.000005951 ------------------------------------------------------------------- Cartesian Forces: Max 0.000311159 RMS 0.000088429 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000002033 Magnitude of corrector gradient = 0.0005736727 Magnitude of analytic gradient = 0.0006126513 Magnitude of difference = 0.0001470596 Angle between gradients (degrees)= 13.7373 Pt 85 Step number 3 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.638893 -0.641042 -0.381023 2 6 0 -2.685570 0.668294 -0.498613 3 1 0 -3.524207 -1.228544 -0.224362 4 1 0 -1.710722 -1.176802 -0.432537 5 1 0 -1.798236 1.250913 -0.656996 6 1 0 -3.610582 1.211199 -0.444114 7 6 0 1.203131 -1.542734 0.678413 8 1 0 1.069531 -2.594243 0.511144 9 1 0 1.050114 -1.192346 1.681405 10 6 0 1.559807 -0.728413 -0.297927 11 1 0 1.750058 -1.129928 -1.277781 12 6 0 1.754153 0.728871 -0.155634 13 6 0 1.040253 1.514969 0.628518 14 1 0 2.537133 1.153764 -0.758718 15 1 0 1.243677 2.565920 0.702895 16 1 0 0.220568 1.140750 1.211878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315434 0.000000 3 H 1.074003 2.092013 0.000000 4 H 1.072937 2.087839 1.826128 0.000000 5 H 2.088626 1.073263 3.051860 2.439639 0.000000 6 H 2.092596 1.073947 2.451142 3.051582 1.825238 7 C 4.086148 4.625585 4.823013 3.139850 4.312307 8 H 4.285249 5.075878 4.848560 3.260288 4.936989 9 H 4.262196 4.708481 4.955570 3.477241 4.421621 10 C 4.200430 4.473733 5.109084 3.303866 3.914474 11 H 4.506226 4.849279 5.379339 3.562812 4.317889 12 C 4.607203 4.453364 5.630034 3.964042 3.625377 13 C 4.382200 3.983597 5.393382 3.992410 3.127186 14 H 5.491377 5.251663 6.534583 4.856151 4.337650 15 H 5.151100 4.525880 6.163642 4.901597 3.582148 16 H 3.726746 3.405089 4.658291 3.435845 2.753252 6 7 8 9 10 6 H 0.000000 7 C 5.658273 0.000000 8 H 6.107157 1.073078 0.000000 9 H 5.658352 1.073396 1.826253 0.000000 10 C 5.524163 1.320446 2.091957 2.095895 0.000000 11 H 5.908666 2.072736 2.409893 3.041479 1.075883 12 C 5.394093 2.481824 3.457801 2.749811 1.477056 13 C 4.782581 3.062445 4.110992 2.904862 2.482136 14 H 6.156027 3.334068 4.220659 3.697251 2.170273 15 H 5.168629 4.108928 5.166660 3.888382 3.457487 16 H 4.174324 2.907078 3.893833 2.520306 2.750789 11 12 13 14 15 11 H 0.000000 12 C 2.171259 0.000000 13 C 3.336657 1.320037 0.000000 14 H 2.470661 1.075780 2.072569 0.000000 15 H 4.223600 2.091031 1.073039 2.409051 0.000000 16 H 3.700502 2.095618 1.073420 3.041363 1.826725 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): 4.1162395 1.5020155 1.1992354 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 197.5479407435 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) = -231.657793887 A.U. after 9 cycles Convg = 0.3318D-08 -V/T = 2.0022 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000066349 0.000084934 0.000223675 2 6 -0.000254255 0.000068316 -0.000334203 3 1 -0.000000852 0.000001505 0.000016347 4 1 0.000004819 0.000015049 0.000057986 5 1 -0.000024499 0.000010920 -0.000024163 6 1 -0.000030897 -0.000002225 -0.000067043 7 6 0.000307512 -0.000061248 0.000012975 8 1 0.000020019 -0.000000439 0.000004348 9 1 0.000060776 -0.000032074 -0.000057397 10 6 -0.000039109 -0.000020392 -0.000065719 11 1 -0.000039619 0.000026067 0.000042145 12 6 0.000020081 -0.000013807 0.000032572 13 6 0.000034863 -0.000058791 0.000129540 14 1 -0.000001399 -0.000000136 0.000004430 15 1 0.000002023 -0.000012554 0.000016772 16 1 0.000006887 -0.000005125 0.000007735 ------------------------------------------------------------------- Cartesian Forces: Max 0.000334203 RMS 0.000090624 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000001082 Magnitude of corrector gradient = 0.0006286424 Magnitude of analytic gradient = 0.0006278583 Magnitude of difference = 0.0001043039 Angle between gradients (degrees)= 9.5231 Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0000686806 Current lowest Hessian eigenvalue = 0.0000157468 Pt 85 Step number 4 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 65 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25971 NET REACTION COORDINATE UP TO THIS POINT = 17.14253 # OF POINTS ALONG THE PATH = 85 # OF STEPS = 4 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.642644 -0.635550 -0.369228 2 6 0 -2.699044 0.671122 -0.516339 3 1 0 -3.525294 -1.227199 -0.212985 4 1 0 -1.708938 -1.164825 -0.395327 5 1 0 -1.814206 1.257919 -0.673862 6 1 0 -3.629655 1.207646 -0.487631 7 6 0 1.219546 -1.547239 0.678344 8 1 0 1.082556 -2.597947 0.508511 9 1 0 1.085933 -1.201270 1.686125 10 6 0 1.557994 -0.728158 -0.300853 11 1 0 1.730283 -1.124408 -1.286634 12 6 0 1.754949 0.728299 -0.153149 13 6 0 1.042104 1.511403 0.634898 14 1 0 2.537892 1.154816 -0.755281 15 1 0 1.246330 2.561892 0.714083 16 1 0 0.222140 1.134874 1.216539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316136 0.000000 3 H 1.074026 2.092447 0.000000 4 H 1.073601 2.089415 1.826551 0.000000 5 H 2.089099 1.073352 3.052219 2.440973 0.000000 6 H 2.094179 1.074579 2.452507 3.053898 1.825669 7 C 4.104278 4.658728 4.838430 3.142457 4.347531 8 H 4.300993 5.102708 4.861254 3.265456 4.965575 9 H 4.294975 4.762642 4.987054 3.484979 4.475260 10 C 4.202214 4.486289 5.108481 3.297339 3.931331 11 H 4.494787 4.841098 5.365108 3.553070 4.314437 12 C 4.609295 4.469143 5.631032 3.954882 3.645615 13 C 4.381215 4.003450 5.392585 3.973889 3.152081 14 H 5.494761 5.264652 6.536842 4.852409 4.354080 15 H 5.149885 4.544770 6.163202 4.883935 3.604666 16 H 3.722371 3.428009 4.654695 3.408194 2.781269 6 7 8 9 10 6 H 0.000000 7 C 5.697688 0.000000 8 H 6.138385 1.073125 0.000000 9 H 5.724061 1.073858 1.826881 0.000000 10 C 5.540210 1.320707 2.092182 2.096368 0.000000 11 H 5.899646 2.073832 2.411103 3.042761 1.076319 12 C 5.416237 2.481151 3.457430 2.748408 1.477117 13 C 4.814320 3.064093 4.111492 2.909569 2.481412 14 H 6.173579 3.330828 4.218816 3.690500 2.170782 15 H 5.201282 4.109374 5.166529 3.889984 3.457117 16 H 4.212579 2.911735 3.895583 2.534604 2.749158 11 12 13 14 15 11 H 0.000000 12 C 2.172077 0.000000 13 C 3.333673 1.320007 0.000000 14 H 2.475768 1.075862 2.072954 0.000000 15 H 4.222071 2.091135 1.073082 2.409778 0.000000 16 H 3.693877 2.095436 1.073509 3.041576 1.826967 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): 4.1141517 1.4923912 1.1936337 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 197.3555753286 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) = -231.657843631 A.U. after 10 cycles Convg = 0.6721D-08 -V/T = 2.0022 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 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= 2.40D+01 2.90D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.87D-01 2.49D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.55D-03 1.98D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.10D-05 1.08D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.99D-07 7.62D-05. 46 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.67D-10 3.52D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.95D-12 2.41D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.09D-15 8.21D-09. Inverted reduced A of dimension 310 with in-core refinement. Isotropic polarizability for W= 0.000000 54.75 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 0.000109159 0.000767667 0.000113365 2 6 -0.000354785 -0.000609617 -0.000189591 3 1 0.000012423 0.000010667 0.000012672 4 1 -0.000374650 0.000342019 0.000052066 5 1 -0.000038376 0.000002111 -0.000021426 6 1 0.000359092 -0.000335572 -0.000065631 7 6 0.000295426 0.000165979 -0.000051421 8 1 0.000026408 0.000019633 0.000034269 9 1 0.000081884 -0.000108111 -0.000402124 10 6 -0.000029348 -0.000249378 0.000046718 11 1 -0.000076725 0.000098281 0.000345308 12 6 -0.000028628 0.000009514 -0.000024441 13 6 0.000014863 -0.000075363 0.000127092 14 1 -0.000038562 -0.000008075 0.000013153 15 1 -0.000013912 -0.000039361 0.000010409 16 1 0.000055733 0.000009609 -0.000000416 ------------------------------------------------------------------- Cartesian Forces: Max 0.000767667 RMS 0.000213404 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 NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.642450 -0.634977 -0.368708 2 6 0 -2.698567 0.670924 -0.516635 3 1 0 -3.525135 -1.226775 -0.213380 4 1 0 -1.708967 -1.163474 -0.393285 5 1 0 -1.813704 1.257870 -0.673261 6 1 0 -3.628975 1.206627 -0.489586 7 6 0 1.219117 -1.547273 0.677991 8 1 0 1.083996 -2.598245 0.508594 9 1 0 1.082408 -1.201015 1.684698 10 6 0 1.558913 -0.728360 -0.300485 11 1 0 1.733960 -1.125135 -1.285039 12 6 0 1.753834 0.728444 -0.153941 13 6 0 1.042027 1.511114 0.635458 14 1 0 2.534567 1.155744 -0.758287 15 1 0 1.244999 2.561898 0.713296 16 1 0 0.224253 1.134036 1.219708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315450 0.000000 3 H 1.074004 2.091994 0.000000 4 H 1.072988 2.087951 1.826154 0.000000 5 H 2.088646 1.073322 3.051876 2.439726 0.000000 6 H 2.092689 1.073949 2.451228 3.051735 1.825259 7 C 4.103604 4.657873 4.837891 3.141435 4.346575 8 H 4.302381 5.103562 4.862743 3.266894 4.966192 9 H 4.290855 4.758760 4.983254 3.480115 4.471415 10 C 4.202954 4.486743 5.109164 3.298027 3.931745 11 H 4.498097 4.843921 5.368134 3.556746 4.317279 12 C 4.607858 4.467520 5.629736 3.953180 3.643804 13 C 4.380574 4.003160 5.392173 3.972368 3.151520 14 H 5.491808 5.261097 6.534012 4.849699 4.350301 15 H 5.148107 4.543152 6.161733 4.881479 3.602596 16 H 3.724306 3.431070 4.656724 3.408466 2.784230 6 7 8 9 10 6 H 0.000000 7 C 5.696595 0.000000 8 H 6.138853 1.073077 0.000000 9 H 5.720261 1.073333 1.826328 0.000000 10 C 5.540227 1.320414 2.092039 2.095569 0.000000 11 H 5.901773 2.072860 2.410317 3.041318 1.075834 12 C 5.414420 2.481315 3.457528 2.748495 1.477074 13 C 4.814218 3.063805 4.111531 2.908295 2.481613 14 H 6.169606 3.331606 4.219191 3.692053 2.170560 15 H 5.199933 4.109404 5.166711 3.889676 3.457180 16 H 4.215960 2.910778 3.895479 2.530832 2.749694 11 12 13 14 15 11 H 0.000000 12 C 2.171528 0.000000 13 C 3.334200 1.319997 0.000000 14 H 2.474035 1.075808 2.072797 0.000000 15 H 4.222161 2.091068 1.073035 2.409525 0.000000 16 H 3.695514 2.095479 1.073448 3.041461 1.826791 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): 4.1144453 1.4927616 1.1939593 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 197.3853666675 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) = -231.657846315 A.U. after 9 cycles Convg = 0.5962D-08 -V/T = 2.0022 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000051670 0.000108353 0.000201474 2 6 -0.000192314 0.000041020 -0.000286677 3 1 -0.000000691 0.000003649 0.000015343 4 1 -0.000000717 0.000021011 0.000053721 5 1 -0.000019654 0.000008937 -0.000021974 6 1 -0.000019799 -0.000008557 -0.000061808 7 6 0.000249918 -0.000072213 -0.000009643 8 1 0.000021955 -0.000004536 -0.000002358 9 1 0.000037806 -0.000012832 -0.000002543 10 6 0.000003040 -0.000005065 -0.000037574 11 1 -0.000015942 0.000006686 -0.000003301 12 6 -0.000026023 -0.000003140 0.000012578 13 6 0.000016438 -0.000070103 0.000118697 14 1 -0.000011123 0.000002762 -0.000001071 15 1 -0.000001865 -0.000006877 0.000013104 16 1 0.000010641 -0.000009096 0.000012033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000286677 RMS 0.000075981 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000097 Magnitude of corrector gradient = 0.0005258263 Magnitude of analytic gradient = 0.0005264130 Magnitude of difference = 0.0000131095 Angle between gradients (degrees)= 1.4263 Pt 86 Step number 2 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.642507 -0.634703 -0.368578 2 6 0 -2.698348 0.671162 -0.516719 3 1 0 -3.525231 -1.226250 -0.212547 4 1 0 -1.709207 -1.163432 -0.393729 5 1 0 -1.813427 1.257837 -0.674006 6 1 0 -3.628563 1.207097 -0.489105 7 6 0 1.219047 -1.547396 0.677822 8 1 0 1.085231 -2.598552 0.508565 9 1 0 1.080173 -1.200972 1.684123 10 6 0 1.559762 -0.728515 -0.300338 11 1 0 1.736824 -1.125595 -1.284352 12 6 0 1.753167 0.728540 -0.154359 13 6 0 1.041751 1.510778 0.635847 14 1 0 2.532609 1.156504 -0.759905 15 1 0 1.243842 2.561779 0.712992 16 1 0 0.225179 1.133199 1.221463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315427 0.000000 3 H 1.074000 2.091992 0.000000 4 H 1.072956 2.087884 1.826121 0.000000 5 H 2.088628 1.073318 3.051870 2.439664 0.000000 6 H 2.092621 1.073913 2.451192 3.051627 1.825235 7 C 4.103603 4.657779 4.837775 3.141707 4.346569 8 H 4.303732 5.104675 4.864111 3.268423 4.967135 9 H 4.288657 4.756659 4.980737 3.478436 4.469836 10 C 4.203870 4.487474 5.110050 3.299096 3.932382 11 H 4.500906 4.846478 5.371045 3.559462 4.319439 12 C 4.607198 4.466607 5.629039 3.952833 3.642908 13 C 4.380150 4.002712 5.391514 3.972303 3.151465 14 H 5.490299 5.259050 6.532576 4.848628 4.348066 15 H 5.146941 4.541749 6.160345 4.880833 3.601517 16 H 3.725228 3.432457 4.657140 3.409576 2.786440 6 7 8 9 10 6 H 0.000000 7 C 5.696338 0.000000 8 H 6.139883 1.073073 0.000000 9 H 5.717859 1.073283 1.826251 0.000000 10 C 5.540843 1.320397 2.092019 2.095545 0.000000 11 H 5.904341 2.072713 2.410131 3.041171 1.075783 12 C 5.413325 2.481470 3.457623 2.748810 1.477067 13 C 4.813478 3.063596 4.111531 2.907567 2.481776 14 H 6.167328 3.332203 4.219522 3.693310 2.170468 15 H 5.198128 4.109400 5.166814 3.889496 3.457265 16 H 4.216969 2.910139 3.895367 2.528522 2.750086 11 12 13 14 15 11 H 0.000000 12 C 2.171399 0.000000 13 C 3.334779 1.320012 0.000000 14 H 2.473115 1.075811 2.072749 0.000000 15 H 4.222457 2.091046 1.073031 2.409387 0.000000 16 H 3.696800 2.095563 1.073453 3.041479 1.826762 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): 4.1141652 1.4928260 1.1940459 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 197.3864281500 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) = -231.657846285 A.U. after 8 cycles Convg = 0.7860D-08 -V/T = 2.0022 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000057289 0.000090091 0.000198454 2 6 -0.000181563 0.000056977 -0.000281655 3 1 -0.000004653 0.000004353 0.000015784 4 1 0.000021551 0.000004381 0.000055422 5 1 -0.000016416 0.000008684 -0.000022769 6 1 -0.000043099 0.000008934 -0.000063483 7 6 0.000247747 -0.000088310 -0.000005183 8 1 0.000020849 -0.000004852 -0.000006705 9 1 0.000040245 -0.000004765 0.000036281 10 6 -0.000003167 0.000015452 -0.000047639 11 1 -0.000015550 -0.000001045 -0.000038393 12 6 -0.000015100 -0.000000448 0.000027177 13 6 0.000008627 -0.000075271 0.000106059 14 1 -0.000012527 0.000000197 0.000006982 15 1 -0.000001424 -0.000005720 0.000015503 16 1 0.000011768 -0.000008659 0.000004164 ------------------------------------------------------------------- Cartesian Forces: Max 0.000281655 RMS 0.000075356 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000335 Magnitude of corrector gradient = 0.0005098156 Magnitude of analytic gradient = 0.0005220799 Magnitude of difference = 0.0000626563 Angle between gradients (degrees)= 6.8279 Pt 86 Step number 3 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 66 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26276 NET REACTION COORDINATE UP TO THIS POINT = 17.40530 # OF POINTS ALONG THE PATH = 86 # OF STEPS = 3 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.645617 -0.628548 -0.355926 2 6 0 -2.710636 0.673841 -0.534834 3 1 0 -3.525945 -1.224232 -0.201898 4 1 0 -1.706994 -1.150123 -0.353043 5 1 0 -1.827983 1.264704 -0.689741 6 1 0 -3.646280 1.202666 -0.535820 7 6 0 1.234987 -1.551902 0.677470 8 1 0 1.099727 -2.602541 0.506065 9 1 0 1.112560 -1.209560 1.687694 10 6 0 1.558726 -0.728483 -0.303006 11 1 0 1.720539 -1.120869 -1.291901 12 6 0 1.752424 0.728137 -0.152785 13 6 0 1.042949 1.506753 0.642690 14 1 0 2.529498 1.158699 -0.759569 15 1 0 1.244353 2.557638 0.723379 16 1 0 0.228405 1.126067 1.229163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316227 0.000000 3 H 1.074031 2.092429 0.000000 4 H 1.073807 2.089782 1.826723 0.000000 5 H 2.089105 1.073402 3.052191 2.441186 0.000000 6 H 2.094524 1.074749 2.452717 3.054480 1.825854 7 C 4.120629 4.689516 4.852538 3.143030 4.379990 8 H 4.320565 5.131960 4.878297 3.274946 4.995700 9 H 4.317158 4.806627 5.008643 3.481096 4.518957 10 C 4.205864 4.499746 5.109782 3.293207 3.948690 11 H 4.492411 4.840398 5.359514 3.553913 4.318051 12 C 4.607019 4.479712 5.628085 3.941515 3.659992 13 C 4.377472 4.021158 5.389471 3.951286 3.174305 14 H 5.489899 5.267314 6.531290 4.841878 4.359329 15 H 5.142815 4.557821 6.157469 4.859694 3.620474 16 H 3.721718 3.457478 4.654781 3.380856 2.816051 6 7 8 9 10 6 H 0.000000 7 C 5.734674 0.000000 8 H 6.171686 1.073088 0.000000 9 H 5.780087 1.073657 1.826693 0.000000 10 C 5.556584 1.320666 2.092217 2.096041 0.000000 11 H 5.896882 2.073637 2.411108 3.042284 1.076134 12 C 5.433037 2.481057 3.457385 2.747992 1.477101 13 C 4.844607 3.064874 4.111956 2.911225 2.481259 14 H 6.179986 3.329894 4.218175 3.688558 2.170784 15 H 5.228749 4.109807 5.166777 3.890893 3.457005 16 H 4.258428 2.913605 3.896741 2.539121 2.748937 11 12 13 14 15 11 H 0.000000 12 C 2.171964 0.000000 13 C 3.332592 1.319992 0.000000 14 H 2.476736 1.075832 2.072993 0.000000 15 H 4.221318 2.091142 1.073049 2.409930 0.000000 16 H 3.692012 2.095415 1.073478 3.041570 1.826845 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): 4.1121229 1.4840604 1.1891528 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 197.2105125180 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) = -231.657888817 A.U. after 10 cycles Convg = 0.6681D-08 -V/T = 2.0022 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 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= 2.40D+01 2.90D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.83D-01 2.48D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.51D-03 1.99D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.05D-05 1.10D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.97D-07 7.83D-05. 46 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.69D-10 3.59D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.95D-12 2.39D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 6.01D-15 8.26D-09. Inverted reduced A of dimension 310 with in-core refinement. Isotropic polarizability for W= 0.000000 54.77 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 0.000166522 0.000837348 0.000072349 2 6 -0.000352271 -0.000680586 -0.000131460 3 1 0.000020194 0.000002298 0.000011706 4 1 -0.000479874 0.000408351 0.000023432 5 1 -0.000038521 0.000008718 -0.000018627 6 1 0.000479466 -0.000409035 -0.000035439 7 6 0.000266668 0.000138038 -0.000095725 8 1 0.000020742 -0.000002170 0.000008838 9 1 0.000058503 -0.000055104 -0.000244642 10 6 -0.000030667 -0.000207378 0.000082849 11 1 -0.000048438 0.000048778 0.000213647 12 6 -0.000065263 0.000017391 0.000008360 13 6 0.000008228 -0.000087400 0.000088206 14 1 -0.000019187 0.000006512 -0.000001651 15 1 -0.000006244 -0.000016504 0.000006276 16 1 0.000020143 -0.000009257 0.000011881 ------------------------------------------------------------------- Cartesian Forces: Max 0.000837348 RMS 0.000224816 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= -0.0000254608 Current lowest Hessian eigenvalue = 0.0000160300 Pt 87 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.645407 -0.627937 -0.355565 2 6 0 -2.709778 0.673627 -0.534943 3 1 0 -3.525749 -1.223583 -0.201642 4 1 0 -1.707334 -1.148902 -0.352302 5 1 0 -1.827117 1.264441 -0.689766 6 1 0 -3.644869 1.201785 -0.536409 7 6 0 1.234818 -1.551908 0.677291 8 1 0 1.100739 -2.602732 0.506167 9 1 0 1.110519 -1.209285 1.686855 10 6 0 1.559275 -0.728657 -0.302758 11 1 0 1.722787 -1.121431 -1.290897 12 6 0 1.751537 0.728212 -0.153238 13 6 0 1.042360 1.506455 0.642830 14 1 0 2.527378 1.159367 -0.761151 15 1 0 1.242843 2.557559 0.722752 16 1 0 0.229015 1.125292 1.230628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315442 0.000000 3 H 1.074006 2.091961 0.000000 4 H 1.073031 2.088028 1.826173 0.000000 5 H 2.088632 1.073370 3.051865 2.439765 0.000000 6 H 2.092728 1.073941 2.451258 3.051829 1.825286 7 C 4.120273 4.688533 4.852145 3.143045 4.379053 8 H 4.321575 5.132103 4.879287 3.276564 4.995761 9 H 4.314675 4.803791 5.006157 3.478808 4.516343 10 C 4.206219 4.499458 5.110053 3.293903 3.948400 11 H 4.494386 4.841625 5.361347 3.556325 4.319209 12 C 4.605778 4.477946 5.626863 3.940428 3.658164 13 C 4.376305 4.019862 5.388308 3.949940 3.173055 14 H 5.487865 5.264496 6.529307 4.840254 4.356347 15 H 5.140879 4.555678 6.155567 4.857688 3.618289 16 H 3.721844 3.457998 4.654768 3.380396 2.816905 6 7 8 9 10 6 H 0.000000 7 C 5.732995 0.000000 8 H 6.171071 1.073076 0.000000 9 H 5.776667 1.073341 1.826421 0.000000 10 C 5.555566 1.320420 2.092074 2.095459 0.000000 11 H 5.897315 2.072966 2.410526 3.041316 1.075838 12 C 5.430680 2.481073 3.457390 2.747862 1.477087 13 C 4.842886 3.064606 4.111874 2.910306 2.481343 14 H 6.176483 3.330291 4.218387 3.689274 2.170710 15 H 5.226216 4.109726 5.166789 3.890517 3.457024 16 H 4.258550 2.912940 3.896526 2.536818 2.749180 11 12 13 14 15 11 H 0.000000 12 C 2.171699 0.000000 13 C 3.332877 1.319969 0.000000 14 H 2.475892 1.075817 2.072899 0.000000 15 H 4.221386 2.091085 1.073033 2.409759 0.000000 16 H 3.692860 2.095431 1.073463 3.041515 1.826793 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): 4.1128654 1.4846249 1.1896028 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 197.2451759571 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) = -231.657891284 A.U. after 9 cycles Convg = 0.3601D-08 -V/T = 2.0022 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000037384 0.000102995 0.000180667 2 6 -0.000138052 0.000037907 -0.000248485 3 1 -0.000000461 0.000004899 0.000015570 4 1 0.000000826 0.000017419 0.000045161 5 1 -0.000014142 0.000006959 -0.000020794 6 1 -0.000015691 -0.000005643 -0.000051688 7 6 0.000216509 -0.000064251 -0.000010013 8 1 0.000020476 -0.000004925 -0.000002337 9 1 0.000030986 -0.000009957 0.000000125 10 6 0.000008622 -0.000006625 -0.000030485 11 1 -0.000011312 0.000004359 -0.000004552 12 6 -0.000043524 -0.000002405 0.000004743 13 6 -0.000007582 -0.000068813 0.000102417 14 1 -0.000011103 0.000004344 -0.000003783 15 1 -0.000004581 -0.000005740 0.000010579 16 1 0.000006414 -0.000010521 0.000012875 ------------------------------------------------------------------- Cartesian Forces: Max 0.000248485 RMS 0.000065320 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000100 Magnitude of corrector gradient = 0.0004525625 Magnitude of analytic gradient = 0.0004525476 Magnitude of difference = 0.0000044590 Angle between gradients (degrees)= 0.5645 Pt 87 Step number 2 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.645464 -0.627632 -0.355612 2 6 0 -2.709373 0.673946 -0.534851 3 1 0 -3.525832 -1.222796 -0.200017 4 1 0 -1.707739 -1.149098 -0.354124 5 1 0 -1.826680 1.264271 -0.691300 6 1 0 -3.644106 1.202600 -0.534506 7 6 0 1.235110 -1.552097 0.677173 8 1 0 1.101776 -2.603023 0.506091 9 1 0 1.109923 -1.209449 1.686601 10 6 0 1.559691 -0.728767 -0.302758 11 1 0 1.724052 -1.121602 -1.290713 12 6 0 1.750999 0.728244 -0.153413 13 6 0 1.041829 1.506089 0.643062 14 1 0 2.526194 1.159888 -0.761813 15 1 0 1.241713 2.557325 0.722770 16 1 0 0.229068 1.124491 1.231393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315415 0.000000 3 H 1.074000 2.091972 0.000000 4 H 1.072967 2.087923 1.826100 0.000000 5 H 2.088634 1.073363 3.051881 2.439710 0.000000 6 H 2.092615 1.073872 2.451207 3.051645 1.825220 7 C 4.120696 4.688626 4.852264 3.144255 4.379407 8 H 4.322789 5.132927 4.880406 3.278298 4.996554 9 H 4.314172 4.803025 5.004970 3.479572 4.516341 10 C 4.206703 4.499597 5.110495 3.294755 3.948502 11 H 4.495675 4.842580 5.362942 3.557407 4.319651 12 C 4.605233 4.476982 5.626160 3.940503 3.657381 13 C 4.375643 4.018889 5.387126 3.950257 3.172908 14 H 5.486919 5.262967 6.528385 4.839816 4.354696 15 H 5.139748 4.554098 6.153888 4.857627 3.617543 16 H 3.721754 3.457896 4.653811 3.381463 2.818224 6 7 8 9 10 6 H 0.000000 7 C 5.732650 0.000000 8 H 6.171629 1.073076 0.000000 9 H 5.775127 1.073324 1.826395 0.000000 10 C 5.555482 1.320413 2.092070 2.095447 0.000000 11 H 5.898380 2.072913 2.410465 3.041262 1.075820 12 C 5.429310 2.481122 3.457423 2.747960 1.477086 13 C 4.841154 3.064478 4.111831 2.909942 2.481398 14 H 6.174634 3.330532 4.218536 3.689758 2.170686 15 H 5.223721 4.109680 5.166790 3.890363 3.457052 16 H 4.257462 2.912628 3.896413 2.535822 2.749316 11 12 13 14 15 11 H 0.000000 12 C 2.171660 0.000000 13 C 3.333118 1.319976 0.000000 14 H 2.475553 1.075823 2.072889 0.000000 15 H 4.221524 2.091077 1.073034 2.409711 0.000000 16 H 3.693363 2.095465 1.073467 3.041531 1.826790 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): 4.1127641 1.4847837 1.1897434 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 197.2484145206 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) = -231.657891248 A.U. after 8 cycles Convg = 0.4802D-08 -V/T = 2.0022 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000051531 0.000088354 0.000182671 2 6 -0.000120362 0.000050199 -0.000247955 3 1 -0.000007034 0.000008511 0.000014359 4 1 0.000044164 -0.000011524 0.000048644 5 1 -0.000007455 0.000003700 -0.000019579 6 1 -0.000060522 0.000024799 -0.000054611 7 6 0.000214343 -0.000071587 -0.000009108 8 1 0.000020352 -0.000003725 -0.000003750 9 1 0.000031854 -0.000007919 0.000013453 10 6 0.000005929 0.000001359 -0.000035018 11 1 -0.000011323 0.000002239 -0.000016854 12 6 -0.000036650 -0.000000954 0.000010434 13 6 -0.000011976 -0.000069711 0.000096490 14 1 -0.000013687 0.000001812 0.000001267 15 1 -0.000005155 -0.000006638 0.000011607 16 1 0.000009053 -0.000008916 0.000007950 ------------------------------------------------------------------- Cartesian Forces: Max 0.000247955 RMS 0.000065468 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000226 Magnitude of corrector gradient = 0.0004433705 Magnitude of analytic gradient = 0.0004535746 Magnitude of difference = 0.0000786382 Angle between gradients (degrees)= 9.9749 Pt 87 Step number 3 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 67 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26350 NET REACTION COORDINATE UP TO THIS POINT = 17.66880 # OF POINTS ALONG THE PATH = 87 # OF STEPS = 3 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.648075 -0.620612 -0.342218 2 6 0 -2.720050 0.676617 -0.553336 3 1 0 -3.526283 -1.219440 -0.188323 4 1 0 -1.705748 -1.134708 -0.312233 5 1 0 -1.839383 1.270629 -0.707700 6 1 0 -3.659484 1.197892 -0.582171 7 6 0 1.250820 -1.556709 0.676580 8 1 0 1.118337 -2.607467 0.503804 9 1 0 1.138594 -1.217698 1.688955 10 6 0 1.559672 -0.729047 -0.305071 11 1 0 1.711997 -1.117836 -1.296733 12 6 0 1.748502 0.727998 -0.152695 13 6 0 1.041818 1.501457 0.650273 14 1 0 2.519012 1.163414 -0.764446 15 1 0 1.239284 2.552988 0.732177 16 1 0 0.233290 1.115810 1.241895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316264 0.000000 3 H 1.074024 2.092433 0.000000 4 H 1.073859 2.089937 1.826712 0.000000 5 H 2.089103 1.073432 3.052185 2.441291 0.000000 6 H 2.094632 1.074754 2.452826 3.054664 1.825874 7 C 4.137102 4.718924 4.866469 3.145971 4.411284 8 H 4.341568 5.161005 4.896749 3.287917 5.025483 9 H 4.338322 4.848240 5.028444 3.478782 4.561148 10 C 4.209308 4.511491 5.110876 3.290529 3.964138 11 H 4.490942 4.838982 5.355228 3.556755 4.320188 12 C 4.602669 4.486771 5.622912 3.927719 3.670885 13 C 4.370758 4.034933 5.382756 3.927455 3.193539 14 H 5.482683 5.265863 6.523458 4.830576 4.360083 15 H 5.132019 4.566140 6.147289 4.833540 3.632613 16 H 3.718445 3.483957 4.651161 3.352613 2.849712 6 7 8 9 10 6 H 0.000000 7 C 5.769174 0.000000 8 H 6.203844 1.073078 0.000000 9 H 5.832207 1.073511 1.826595 0.000000 10 C 5.570410 1.320626 2.092252 2.095763 0.000000 11 H 5.892878 2.073465 2.411093 3.041890 1.075989 12 C 5.445325 2.480981 3.457373 2.747616 1.477110 13 C 4.869631 3.065412 4.112245 2.912392 2.481129 14 H 6.181281 3.329255 4.217807 3.687062 2.170891 15 H 5.249926 4.110089 5.166922 3.891482 3.456918 16 H 4.299726 2.915013 3.897547 2.542577 2.748797 11 12 13 14 15 11 H 0.000000 12 C 2.171925 0.000000 13 C 3.331766 1.320000 0.000000 14 H 2.477641 1.075878 2.073116 0.000000 15 H 4.220768 2.091146 1.073042 2.410083 0.000000 16 H 3.690579 2.095506 1.073525 3.041743 1.826833 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): 4.1107947 1.4769751 1.1856414 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 197.0918932174 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) = -231.657927316 A.U. after 10 cycles Convg = 0.6856D-08 -V/T = 2.0022 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 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= 2.39D+01 2.89D+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= 5.79D-01 2.47D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.46D-03 1.99D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.00D-05 1.12D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.96D-07 8.09D-05. 46 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.71D-10 3.64D-06. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.93D-12 2.37D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.87D-15 8.23D-09. Inverted reduced A of dimension 310 with in-core refinement. Isotropic polarizability for W= 0.000000 54.78 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 0.000173688 0.000883700 0.000021120 2 6 -0.000300094 -0.000737526 -0.000066074 3 1 0.000013625 0.000002593 0.000014726 4 1 -0.000482259 0.000408597 -0.000003871 5 1 -0.000026893 0.000007836 -0.000021161 6 1 0.000490534 -0.000412671 -0.000006556 7 6 0.000230529 0.000102377 -0.000117276 8 1 0.000019469 -0.000002844 -0.000005760 9 1 0.000042875 -0.000021738 -0.000125167 10 6 -0.000028718 -0.000159774 0.000096581 11 1 -0.000029771 0.000016032 0.000109453 12 6 -0.000079706 0.000034369 0.000028956 13 6 -0.000011843 -0.000102206 0.000058286 14 1 -0.000041084 -0.000003870 0.000019314 15 1 -0.000008569 -0.000011608 0.000007490 16 1 0.000038217 -0.000003266 -0.000010061 ------------------------------------------------------------------- Cartesian Forces: Max 0.000883700 RMS 0.000225134 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= -0.0000142461 Current lowest Hessian eigenvalue = 0.0000165019 Pt 88 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.647780 -0.620017 -0.341947 2 6 0 -2.718975 0.676368 -0.553357 3 1 0 -3.526014 -1.218624 -0.187452 4 1 0 -1.706091 -1.133674 -0.312373 5 1 0 -1.838299 1.270161 -0.708349 6 1 0 -3.657766 1.197135 -0.581854 7 6 0 1.250798 -1.556707 0.676489 8 1 0 1.118966 -2.607565 0.503851 9 1 0 1.137751 -1.217509 1.688541 10 6 0 1.559814 -0.729167 -0.304947 11 1 0 1.712902 -1.118176 -1.296245 12 6 0 1.747759 0.728017 -0.152901 13 6 0 1.041030 1.501205 0.650204 14 1 0 2.517672 1.163806 -0.765048 15 1 0 1.237890 2.552866 0.731778 16 1 0 0.233091 1.115211 1.242308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315438 0.000000 3 H 1.074008 2.091935 0.000000 4 H 1.073078 2.088123 1.826182 0.000000 5 H 2.088608 1.073407 3.051846 2.439816 0.000000 6 H 2.092766 1.073936 2.451286 3.051938 1.825320 7 C 4.136848 4.717864 4.866069 3.146427 4.410384 8 H 4.342131 5.160590 4.897233 3.289304 5.025098 9 H 4.337064 4.846360 5.026932 3.478235 4.559655 10 C 4.209173 4.510574 5.110677 3.290869 3.963234 11 H 4.491592 4.838781 5.355908 3.557775 4.319815 12 C 4.601489 4.484947 5.621680 3.926883 3.669095 13 C 4.369356 4.033182 5.381173 3.926298 3.192113 14 H 5.481143 5.263542 6.521942 4.829441 4.357638 15 H 5.130157 4.563946 6.145234 4.831962 3.630735 16 H 3.717567 3.483058 4.649932 3.351857 2.849514 6 7 8 9 10 6 H 0.000000 7 C 5.767242 0.000000 8 H 6.202553 1.073074 0.000000 9 H 5.829423 1.073352 1.826499 0.000000 10 C 5.568704 1.320428 2.092100 2.095378 0.000000 11 H 5.891952 2.073048 2.410682 3.041317 1.075841 12 C 5.442773 2.480890 3.457283 2.747378 1.477100 13 C 4.867146 3.065211 4.112115 2.911856 2.481131 14 H 6.178244 3.329292 4.217786 3.687131 2.170836 15 H 5.247007 4.109964 5.166831 3.891163 3.456902 16 H 4.298029 2.914622 3.897327 2.541479 2.748804 11 12 13 14 15 11 H 0.000000 12 C 2.171837 0.000000 13 C 3.331851 1.319949 0.000000 14 H 2.477350 1.075826 2.072980 0.000000 15 H 4.220789 2.091100 1.073032 2.409941 0.000000 16 H 3.690813 2.095410 1.073472 3.041569 1.826776 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): 4.1117413 1.4776833 1.1861811 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 197.1293280039 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) = -231.657929644 A.U. after 8 cycles Convg = 0.6025D-08 -V/T = 2.0022 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000023687 0.000096223 0.000158039 2 6 -0.000090581 0.000032718 -0.000211415 3 1 0.000000132 0.000006155 0.000016203 4 1 0.000000800 0.000014695 0.000036058 5 1 -0.000009650 0.000004694 -0.000020265 6 1 -0.000010558 -0.000003940 -0.000041229 7 6 0.000187326 -0.000056401 -0.000009484 8 1 0.000018535 -0.000004730 -0.000002082 9 1 0.000026206 -0.000008102 0.000000946 10 6 0.000005672 -0.000007338 -0.000025047 11 1 -0.000009244 0.000003092 -0.000004537 12 6 -0.000054006 -0.000001979 0.000001675 13 6 -0.000027196 -0.000064379 0.000085178 14 1 -0.000011039 0.000004583 -0.000004095 15 1 -0.000006426 -0.000004940 0.000008579 16 1 0.000003718 -0.000010350 0.000011475 ------------------------------------------------------------------- Cartesian Forces: Max 0.000211415 RMS 0.000055690 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000077 Magnitude of corrector gradient = 0.0003858316 Magnitude of analytic gradient = 0.0003858325 Magnitude of difference = 0.0000021077 Angle between gradients (degrees)= 0.3130 Pt 88 Step number 2 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.647770 -0.619717 -0.342095 2 6 0 -2.718416 0.676723 -0.553154 3 1 0 -3.526072 -1.217702 -0.185592 4 1 0 -1.706462 -1.134047 -0.314787 5 1 0 -1.837669 1.269891 -0.710106 6 1 0 -3.656816 1.198159 -0.579325 7 6 0 1.251220 -1.556929 0.676387 8 1 0 1.119915 -2.607854 0.503749 9 1 0 1.137810 -1.217770 1.688403 10 6 0 1.560000 -0.729255 -0.305005 11 1 0 1.713448 -1.118219 -1.296257 12 6 0 1.747224 0.728023 -0.152978 13 6 0 1.040360 1.500844 0.650368 14 1 0 2.516749 1.164218 -0.765330 15 1 0 1.236744 2.552598 0.731906 16 1 0 0.232758 1.114457 1.242678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315406 0.000000 3 H 1.074008 2.091950 0.000000 4 H 1.073007 2.088003 1.826109 0.000000 5 H 2.088615 1.073405 3.051874 2.439756 0.000000 6 H 2.092636 1.073860 2.451224 3.051729 1.825253 7 C 4.137366 4.717943 4.866272 3.147878 4.410726 8 H 4.343224 5.161228 4.898256 3.290974 5.025699 9 H 4.337189 4.846046 5.026297 3.479894 4.560129 10 C 4.209360 4.510344 5.110868 3.291463 3.962934 11 H 4.492122 4.838951 5.356869 3.557994 4.319383 12 C 4.600886 4.483829 5.620904 3.927013 3.668170 13 C 4.368531 4.031878 5.379741 3.926729 3.191751 14 H 5.480311 5.262093 6.521144 4.829132 4.356050 15 H 5.128988 4.562191 6.143402 4.832120 3.629979 16 H 3.717030 3.482249 4.648411 3.352915 2.850297 6 7 8 9 10 6 H 0.000000 7 C 5.766814 0.000000 8 H 6.202898 1.073074 0.000000 9 H 5.828185 1.073344 1.826488 0.000000 10 C 5.568245 1.320424 2.092103 2.095368 0.000000 11 H 5.892312 2.073028 2.410668 3.041294 1.075834 12 C 5.441181 2.480901 3.457294 2.747395 1.477100 13 C 4.864897 3.065145 4.112082 2.911678 2.481150 14 H 6.176460 3.329377 4.217847 3.687295 2.170831 15 H 5.244117 4.109927 5.166814 3.891060 3.456912 16 H 4.295985 2.914490 3.897264 2.541077 2.748849 11 12 13 14 15 11 H 0.000000 12 C 2.171828 0.000000 13 C 3.331949 1.319952 0.000000 14 H 2.477235 1.075830 2.072979 0.000000 15 H 4.220852 2.091096 1.073034 2.409923 0.000000 16 H 3.691000 2.095422 1.073474 3.041576 1.826780 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): 4.1117059 1.4779536 1.1863860 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 197.1347656084 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) = -231.657929623 A.U. after 8 cycles Convg = 0.3481D-08 -V/T = 2.0022 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000041697 0.000076532 0.000162296 2 6 -0.000069729 0.000049761 -0.000212722 3 1 -0.000003359 0.000012257 0.000013874 4 1 0.000048247 -0.000017339 0.000041804 5 1 -0.000005921 -0.000000875 -0.000017858 6 1 -0.000060047 0.000030008 -0.000046457 7 6 0.000183947 -0.000059591 -0.000010895 8 1 0.000018858 -0.000003631 -0.000002853 9 1 0.000026448 -0.000007549 0.000006564 10 6 0.000005588 -0.000004342 -0.000026088 11 1 -0.000008969 0.000002322 -0.000009820 12 6 -0.000049308 -0.000001234 0.000003611 13 6 -0.000029531 -0.000063756 0.000081935 14 1 -0.000012670 0.000003017 -0.000001552 15 1 -0.000007080 -0.000006255 0.000009098 16 1 0.000005224 -0.000009327 0.000009061 ------------------------------------------------------------------- Cartesian Forces: Max 0.000212722 RMS 0.000056367 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000222 Magnitude of corrector gradient = 0.0003771364 Magnitude of analytic gradient = 0.0003905199 Magnitude of difference = 0.0000883364 Angle between gradients (degrees)= 13.0644 Pt 88 Step number 3 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.647725 -0.619964 -0.341982 2 6 0 -2.718731 0.676462 -0.553254 3 1 0 -3.526056 -1.218364 -0.187260 4 1 0 -1.706092 -1.133857 -0.312737 5 1 0 -1.837959 1.270051 -0.708470 6 1 0 -3.657467 1.197467 -0.581412 7 6 0 1.250831 -1.556748 0.676449 8 1 0 1.119161 -2.607625 0.503811 9 1 0 1.137614 -1.217550 1.688485 10 6 0 1.559857 -0.729188 -0.304963 11 1 0 1.713113 -1.118201 -1.296235 12 6 0 1.747590 0.728020 -0.152933 13 6 0 1.040813 1.501115 0.650217 14 1 0 2.517392 1.163917 -0.765133 15 1 0 1.237531 2.552802 0.731769 16 1 0 0.232976 1.115017 1.242383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315446 0.000000 3 H 1.074006 2.091911 0.000000 4 H 1.073133 2.088191 1.826241 0.000000 5 H 2.088585 1.073405 3.051809 2.439829 0.000000 6 H 2.092835 1.073994 2.451298 3.052068 1.825382 7 C 4.136847 4.717713 4.866123 3.146541 4.410149 8 H 4.342302 5.160622 4.897516 3.289498 5.024993 9 H 4.336900 4.846037 5.026753 3.478298 4.559341 10 C 4.209163 4.510412 5.110740 3.290933 3.962945 11 H 4.491742 4.838809 5.356189 3.557875 4.319644 12 C 4.601260 4.484522 5.621471 3.926837 3.668595 13 C 4.369067 4.032687 5.380821 3.926302 3.191670 14 H 5.480850 5.263030 6.521692 4.829311 4.357013 15 H 5.129776 4.563326 6.144760 4.831911 3.630204 16 H 3.717365 3.482702 4.649609 3.351987 2.849322 6 7 8 9 10 6 H 0.000000 7 C 5.767088 0.000000 8 H 6.202628 1.073072 0.000000 9 H 5.829026 1.073354 1.826500 0.000000 10 C 5.568563 1.320425 2.092093 2.095381 0.000000 11 H 5.892064 2.073044 2.410670 3.041319 1.075843 12 C 5.442299 2.480889 3.457277 2.747387 1.477096 13 C 4.866513 3.065179 4.112094 2.911789 2.481135 14 H 6.177683 3.329317 4.217795 3.687196 2.170824 15 H 5.246178 4.109944 5.166816 3.891124 3.456902 16 H 4.297507 2.914556 3.897291 2.541309 2.748816 11 12 13 14 15 11 H 0.000000 12 C 2.171833 0.000000 13 C 3.331888 1.319947 0.000000 14 H 2.477295 1.075821 2.072970 0.000000 15 H 4.220810 2.091097 1.073030 2.409930 0.000000 16 H 3.690887 2.095407 1.073468 3.041558 1.826769 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): 4.1117562 1.4778328 1.1862824 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 197.1318535173 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) = -231.657929565 A.U. after 8 cycles Convg = 0.2635D-08 -V/T = 2.0022 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003140 0.000091716 0.000158928 2 6 -0.000113308 0.000038922 -0.000212372 3 1 0.000002312 -0.000000733 0.000016798 4 1 -0.000035781 0.000036371 0.000034594 5 1 -0.000012061 0.000011213 -0.000020680 6 1 0.000027745 -0.000026978 -0.000039819 7 6 0.000187420 -0.000058417 -0.000005682 8 1 0.000018003 -0.000006020 -0.000001650 9 1 0.000026437 -0.000008845 -0.000000606 10 6 0.000005203 -0.000006725 -0.000028622 11 1 -0.000009670 0.000003818 -0.000003232 12 6 -0.000052800 -0.000002274 0.000001059 13 6 -0.000027384 -0.000063150 0.000085672 14 1 -0.000008298 0.000005986 -0.000005812 15 1 -0.000005759 -0.000003625 0.000008536 16 1 0.000001081 -0.000011259 0.000012887 ------------------------------------------------------------------- Cartesian Forces: Max 0.000212372 RMS 0.000057219 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000229 Magnitude of corrector gradient = 0.0003901023 Magnitude of analytic gradient = 0.0003964219 Magnitude of difference = 0.0000701929 Angle between gradients (degrees)= 10.1989 Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0000131565 Current lowest Hessian eigenvalue = 0.0000069919 Pt 88 Step number 4 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 68 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26329 NET REACTION COORDINATE UP TO THIS POINT = 17.93209 # OF POINTS ALONG THE PATH = 88 # OF STEPS = 4 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001328 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -231.603209 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.05472 -17.93209 2 -0.05468 -17.66880 3 -0.05464 -17.40530 4 -0.05459 -17.14253 5 -0.05452 -16.88283 6 -0.05445 -16.62770 7 -0.05434 -16.36865 8 -0.05419 -16.10623 9 -0.05402 -15.84251 10 -0.05384 -15.57836 11 -0.05367 -15.31415 12 -0.05353 -15.05007 13 -0.05341 -14.78653 14 -0.05333 -14.52906 15 -0.05327 -14.27487 16 -0.05321 -14.01609 17 -0.05313 -13.75495 18 -0.05305 -13.49289 19 -0.05295 -13.22970 20 -0.05284 -12.96578 21 -0.05272 -12.70129 22 -0.05259 -12.43712 23 -0.05244 -12.17259 24 -0.05229 -11.90809 25 -0.05213 -11.64350 26 -0.05196 -11.37889 27 -0.05179 -11.11428 28 -0.05160 -10.84966 29 -0.05141 -10.58504 30 -0.05121 -10.32043 31 -0.05100 -10.05582 32 -0.05077 -9.79121 33 -0.05053 -9.52659 34 -0.05027 -9.26198 35 -0.04999 -8.99735 36 -0.04969 -8.73272 37 -0.04937 -8.46808 38 -0.04901 -8.20344 39 -0.04862 -7.93880 40 -0.04820 -7.67415 41 -0.04774 -7.40950 42 -0.04724 -7.14485 43 -0.04669 -6.88020 44 -0.04609 -6.61555 45 -0.04544 -6.35090 46 -0.04472 -6.08624 47 -0.04394 -5.82160 48 -0.04309 -5.55695 49 -0.04215 -5.29230 50 -0.04113 -5.02766 51 -0.04000 -4.76301 52 -0.03877 -4.49837 53 -0.03741 -4.23373 54 -0.03592 -3.96908 55 -0.03428 -3.70444 56 -0.03248 -3.43979 57 -0.03052 -3.17514 58 -0.02838 -2.91050 59 -0.02605 -2.64585 60 -0.02353 -2.38120 61 -0.02083 -2.11656 62 -0.01796 -1.85194 63 -0.01493 -1.58733 64 -0.01179 -1.32275 65 -0.00861 -1.05819 66 -0.00554 -0.79366 67 -0.00281 -0.52912 68 -0.00079 -0.26458 69 0.00000 0.00000 70 -0.00097 0.26465 71 -0.00406 0.52925 72 -0.00931 0.79387 73 -0.01641 1.05850 74 -0.02489 1.32311 75 -0.03425 1.58772 76 -0.04408 1.85231 77 -0.05406 2.11690 78 -0.06391 2.38150 79 -0.07344 2.64610 80 -0.08246 2.91070 81 -0.09079 3.17531 82 -0.09826 3.43992 83 -0.10467 3.70451 84 -0.10985 3.96907 85 -0.11359 4.23345 86 -0.11578 4.49664 87 -0.11663 4.74683 88 -0.11698 5.00779 89 -0.11714 5.27221 -------------------------------------------------------------------------- Total number of points: 88 Total number of gradient calculations: 139 Total number of Hessian calculations: 89 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.647725 -0.619964 -0.341982 2 6 0 -2.718731 0.676462 -0.553254 3 1 0 -3.526056 -1.218364 -0.187260 4 1 0 -1.706092 -1.133857 -0.312737 5 1 0 -1.837959 1.270051 -0.708470 6 1 0 -3.657467 1.197467 -0.581412 7 6 0 1.250831 -1.556748 0.676449 8 1 0 1.119161 -2.607625 0.503811 9 1 0 1.137614 -1.217550 1.688485 10 6 0 1.559857 -0.729188 -0.304963 11 1 0 1.713113 -1.118201 -1.296235 12 6 0 1.747590 0.728020 -0.152933 13 6 0 1.040813 1.501115 0.650217 14 1 0 2.517392 1.163917 -0.765133 15 1 0 1.237531 2.552802 0.731769 16 1 0 0.232976 1.115017 1.242383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315446 0.000000 3 H 1.074006 2.091911 0.000000 4 H 1.073133 2.088191 1.826241 0.000000 5 H 2.088585 1.073405 3.051809 2.439829 0.000000 6 H 2.092835 1.073994 2.451298 3.052068 1.825382 7 C 4.136847 4.717713 4.866123 3.146541 4.410149 8 H 4.342302 5.160622 4.897516 3.289498 5.024993 9 H 4.336900 4.846037 5.026753 3.478298 4.559341 10 C 4.209163 4.510412 5.110740 3.290933 3.962945 11 H 4.491742 4.838809 5.356189 3.557875 4.319644 12 C 4.601260 4.484522 5.621471 3.926837 3.668595 13 C 4.369067 4.032687 5.380821 3.926302 3.191670 14 H 5.480850 5.263030 6.521692 4.829311 4.357013 15 H 5.129776 4.563326 6.144760 4.831911 3.630204 16 H 3.717365 3.482702 4.649609 3.351987 2.849322 6 7 8 9 10 6 H 0.000000 7 C 5.767088 0.000000 8 H 6.202628 1.073072 0.000000 9 H 5.829026 1.073354 1.826500 0.000000 10 C 5.568563 1.320425 2.092093 2.095381 0.000000 11 H 5.892064 2.073044 2.410670 3.041319 1.075843 12 C 5.442299 2.480889 3.457277 2.747387 1.477096 13 C 4.866513 3.065179 4.112094 2.911789 2.481135 14 H 6.177683 3.329317 4.217795 3.687196 2.170824 15 H 5.246178 4.109944 5.166816 3.891124 3.456902 16 H 4.297507 2.914556 3.897291 2.541309 2.748816 11 12 13 14 15 11 H 0.000000 12 C 2.171833 0.000000 13 C 3.331888 1.319947 0.000000 14 H 2.477295 1.075821 2.072970 0.000000 15 H 4.220810 2.091097 1.073030 2.409930 0.000000 16 H 3.690887 2.095407 1.073468 3.041558 1.826769 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): 4.1117562 1.4778328 1.1862824 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.18114 -11.18008 -11.16830 -11.16696 -11.15893 Alpha occ. eigenvalues -- -11.15856 -1.09489 -1.03134 -1.00207 -0.83975 Alpha occ. eigenvalues -- -0.78163 -0.73120 -0.67624 -0.64022 -0.61309 Alpha occ. eigenvalues -- -0.59892 -0.58312 -0.52734 -0.49251 -0.48875 Alpha occ. eigenvalues -- -0.42852 -0.37305 -0.33586 Alpha virt. eigenvalues -- 0.13322 0.19245 0.24392 0.28455 0.29566 Alpha virt. eigenvalues -- 0.31359 0.32650 0.32958 0.35344 0.35783 Alpha virt. eigenvalues -- 0.37357 0.40460 0.44861 0.53096 0.55069 Alpha virt. eigenvalues -- 0.56523 0.63020 0.85486 0.87673 0.90473 Alpha virt. eigenvalues -- 0.92407 0.96117 0.99003 1.00178 1.04096 Alpha virt. eigenvalues -- 1.08506 1.09522 1.10127 1.11728 1.11924 Alpha virt. eigenvalues -- 1.12807 1.13661 1.15708 1.30327 1.32853 Alpha virt. eigenvalues -- 1.34596 1.36571 1.38627 1.39713 1.40629 Alpha virt. eigenvalues -- 1.44278 1.45188 1.61053 1.63629 1.66334 Alpha virt. eigenvalues -- 1.69431 1.72619 1.80651 1.98712 2.03479 Alpha virt. eigenvalues -- 2.09397 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.224342 0.530502 0.393582 0.386693 -0.048261 -0.050153 2 C 0.530502 5.217675 -0.050393 -0.047670 0.390259 0.394041 3 H 0.393582 -0.050393 0.471138 -0.021274 0.002229 -0.002296 4 H 0.386693 -0.047670 -0.021274 0.451279 -0.002360 0.002179 5 H -0.048261 0.390259 0.002229 -0.002360 0.455587 -0.021850 6 H -0.050153 0.394041 -0.002296 0.002179 -0.021850 0.470523 7 C -0.001004 0.000027 0.000006 0.004096 -0.000038 0.000000 8 H -0.000011 0.000000 0.000000 0.000085 -0.000001 0.000000 9 H -0.000011 -0.000001 0.000000 0.000040 -0.000003 0.000000 10 C -0.000769 0.000056 0.000003 0.002694 -0.000015 0.000000 11 H -0.000009 0.000003 0.000000 0.000055 -0.000010 0.000000 12 C 0.000042 -0.000198 0.000000 -0.000138 0.000782 0.000001 13 C 0.000012 -0.000941 0.000000 -0.000133 0.002512 0.000005 14 H -0.000001 0.000000 0.000000 0.000002 0.000000 0.000000 15 H 0.000000 -0.000001 0.000000 0.000001 0.000013 0.000000 16 H 0.000331 0.000675 0.000000 0.000140 -0.000016 0.000003 7 8 9 10 11 12 1 C -0.001004 -0.000011 -0.000011 -0.000769 -0.000009 0.000042 2 C 0.000027 0.000000 -0.000001 0.000056 0.000003 -0.000198 3 H 0.000006 0.000000 0.000000 0.000003 0.000000 0.000000 4 H 0.004096 0.000085 0.000040 0.002694 0.000055 -0.000138 5 H -0.000038 -0.000001 -0.000003 -0.000015 -0.000010 0.000782 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000001 7 C 5.200799 0.393708 0.398029 0.539303 -0.038870 -0.090355 8 H 0.393708 0.460871 -0.020241 -0.051107 -0.001938 0.002725 9 H 0.398029 -0.020241 0.452364 -0.053447 0.002163 -0.001247 10 C 0.539303 -0.051107 -0.053447 5.224762 0.397462 0.321472 11 H -0.038870 -0.001938 0.002163 0.397462 0.443764 -0.037617 12 C -0.090355 0.002725 -0.001247 0.321472 -0.037617 5.224878 13 C 0.000816 -0.000019 0.001873 -0.090155 0.001657 0.540005 14 H 0.001653 -0.000039 0.000091 -0.037965 0.000035 0.397736 15 H -0.000022 0.000001 -0.000023 0.002728 -0.000039 -0.051192 16 H 0.001783 -0.000021 0.001225 -0.001359 0.000090 -0.053126 13 14 15 16 1 C 0.000012 -0.000001 0.000000 0.000331 2 C -0.000941 0.000000 -0.000001 0.000675 3 H 0.000000 0.000000 0.000000 0.000000 4 H -0.000133 0.000002 0.000001 0.000140 5 H 0.002512 0.000000 0.000013 -0.000016 6 H 0.000005 0.000000 0.000000 0.000003 7 C 0.000816 0.001653 -0.000022 0.001783 8 H -0.000019 -0.000039 0.000001 -0.000021 9 H 0.001873 0.000091 -0.000023 0.001225 10 C -0.090155 -0.037965 0.002728 -0.001359 11 H 0.001657 0.000035 -0.000039 0.000090 12 C 0.540005 0.397736 -0.051192 -0.053126 13 C 5.206242 -0.038681 0.393834 0.396314 14 H -0.038681 0.444638 -0.001964 0.002138 15 H 0.393834 -0.001964 0.460898 -0.019963 16 H 0.396314 0.002138 -0.019963 0.448309 Mulliken atomic charges: 1 1 C -0.435285 2 C -0.434036 3 H 0.207004 4 H 0.224309 5 H 0.221173 6 H 0.207547 7 C -0.409930 8 H 0.215987 9 H 0.219189 10 C -0.253664 11 H 0.233254 12 C -0.253768 13 C -0.413343 14 H 0.232357 15 H 0.215728 16 H 0.223477 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.003972 2 C -0.005316 7 C 0.025246 10 C -0.020411 12 C -0.021411 13 C 0.025863 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.803862 2 C -0.826590 3 H 0.724273 4 H 0.049837 5 H 0.087411 6 H 0.761866 7 C -0.868134 8 H 0.552085 9 H 0.372344 10 C -0.515653 11 H 0.493191 12 C -0.636268 13 C -0.837798 14 H 0.619511 15 H 0.620170 16 H 0.207617 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.029753 2 C 0.022687 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.056295 8 H 0.000000 9 H 0.000000 10 C -0.022462 11 H 0.000000 12 C -0.016757 13 C -0.010011 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1019.8349 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2809 Y= -0.0086 Z= -0.0049 Tot= 0.2811 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.8184 YY= -35.4218 ZZ= -39.8869 XY= 0.6464 XZ= -2.5376 YZ= -0.1279 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.4427 YY= 2.9539 ZZ= -1.5112 XY= 0.6464 XZ= -2.5376 YZ= -0.1279 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -10.4666 YYY= -0.1407 ZZZ= 2.5875 XYY= 0.6129 XXY= 4.2268 XXZ= -6.2287 XZZ= 7.2433 YZZ= -1.3414 YYZ= 0.9261 XYZ= 1.0761 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -927.7617 YYYY= -320.8319 ZZZZ= -120.3986 XXXY= 19.7785 XXXZ= -78.9266 YYYX= 12.5205 YYYZ= 5.7936 ZZZX= -71.0546 ZZZY= 2.2059 XXYY= -206.1398 XXZZ= -194.2755 YYZZ= -78.0906 XXYZ= -5.2273 YYXZ= -20.1202 ZZXY= -1.3826 N-N= 1.971318535173D+02 E-N=-9.322318077000D+02 KE= 2.311572250414D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 35.810 -0.592 66.322 -11.145 -3.176 38.225 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003140 0.000091716 0.000158928 2 6 -0.000113308 0.000038922 -0.000212372 3 1 0.000002312 -0.000000733 0.000016798 4 1 -0.000035781 0.000036371 0.000034594 5 1 -0.000012061 0.000011213 -0.000020680 6 1 0.000027745 -0.000026978 -0.000039819 7 6 0.000187420 -0.000058417 -0.000005682 8 1 0.000018003 -0.000006020 -0.000001650 9 1 0.000026437 -0.000008845 -0.000000606 10 6 0.000005203 -0.000006725 -0.000028622 11 1 -0.000009670 0.000003818 -0.000003232 12 6 -0.000052800 -0.000002274 0.000001059 13 6 -0.000027384 -0.000063150 0.000085672 14 1 -0.000008298 0.000005986 -0.000005812 15 1 -0.000005759 -0.000003625 0.000008536 16 1 0.000001081 -0.000011259 0.000012887 ------------------------------------------------------------------- Cartesian Forces: Max 0.000212372 RMS 0.000057219 This type of calculation cannot be archived. FAULTILY FAULTLESS, ICILY REGULAR, SPLENDIDLY NULL... MAUDE BY TENNYSON Job cpu time: 0 days 0 hours 22 minutes 10.0 seconds. File lengths (MBytes): RWF= 20 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 29 14:14:21 2012.