Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/84952/Gau-21777.inp" -scrdir="/home/scan-user-1/run/84952/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 21778. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.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, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 4-Dec-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5930098.cx1b/rwf ---------------------------------------------------------------- # irc=(forward,maxpoints=50,calcall) rhf/3-21g geom=connectivity ---------------------------------------------------------------- 1/10=4,18=10,22=1,38=1,42=50,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=5,11=1,16=1,25=1,30=1,71=2,116=1,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,18=10,22=1,42=50,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=5,11=1,16=1,25=1,30=1,71=2,116=1,140=1/1,2,3; 4/5=5,16=3,69=1/1; 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=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,18=10,22=1,42=50,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; -------- irc boat -------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.69187 1.0042 1.06996 C 0.37166 0.18249 1.38977 C 0.37166 -1.16148 1.06997 C 0.37166 -1.16148 -1.06997 C 0.37166 0.18249 -1.38977 C -0.69187 1.0042 -1.06996 H -1.68638 0.59896 1.09616 H -0.6307 2.05649 1.27555 H 1.32452 0.65049 1.56765 H -0.55734 -1.70029 1.09594 H 1.24122 -1.75689 1.27658 H 1.24122 -1.75689 -1.27658 H -0.55734 -1.70029 -1.09594 H 1.32452 0.65049 -1.56765 H -0.6307 2.05649 -1.27555 H -1.68638 0.59896 -1.09616 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Rxn path following direction = Forward Maximum points per path = 50 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.691872 1.004197 1.069956 2 6 0 0.371658 0.182493 1.389773 3 6 0 0.371658 -1.161483 1.069966 4 6 0 0.371658 -1.161483 -1.069966 5 6 0 0.371658 0.182493 -1.389773 6 6 0 -0.691872 1.004197 -1.069956 7 1 0 -1.686376 0.598957 1.096164 8 1 0 -0.630700 2.056492 1.275548 9 1 0 1.324524 0.650488 1.567654 10 1 0 -0.557338 -1.700286 1.095941 11 1 0 1.241223 -1.756888 1.276579 12 1 0 1.241223 -1.756888 -1.276579 13 1 0 -0.557338 -1.700286 -1.095941 14 1 0 1.324524 0.650488 -1.567654 15 1 0 -0.630700 2.056492 -1.275548 16 1 0 -1.686376 0.598957 -1.096164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381512 0.000000 3 C 2.412730 1.381502 0.000000 4 C 3.224986 2.802960 2.139932 0.000000 5 C 2.802956 2.779546 2.802960 1.381502 0.000000 6 C 2.139912 2.802956 3.224986 2.412730 1.381512 7 H 1.074218 2.120177 2.708383 3.467964 3.254048 8 H 1.073934 2.128295 3.376736 4.106278 3.408890 9 H 2.106814 1.076390 2.106866 3.338897 3.142188 10 H 2.707952 2.119959 1.074252 2.417539 3.253715 11 H 3.376854 2.128416 1.073936 2.572338 3.409806 12 H 4.106906 3.409806 2.572338 1.073936 2.128416 13 H 3.467483 3.253715 2.417539 1.074252 2.119959 14 H 3.338855 3.142188 3.338897 2.106866 1.076390 15 H 2.571470 3.408890 4.106278 3.376736 2.128295 16 H 2.417712 3.254048 3.467964 2.708383 2.120177 6 7 8 9 10 6 C 0.000000 7 H 2.417712 0.000000 8 H 2.571470 1.808601 0.000000 9 H 3.338855 3.048028 2.425917 0.000000 10 H 3.467483 2.561493 3.761784 3.047959 0.000000 11 H 4.106906 3.762099 4.248054 2.426339 1.808495 12 H 3.376854 4.444182 4.955736 3.727205 2.977730 13 H 2.707952 3.371434 4.443278 4.020234 2.191882 14 H 2.106814 4.020460 3.726063 3.135308 4.020234 15 H 1.073934 2.977227 2.551096 3.726063 4.443278 16 H 1.074218 2.192328 2.977227 4.020460 3.371434 11 12 13 14 15 11 H 0.000000 12 H 2.553158 0.000000 13 H 2.977730 1.808495 0.000000 14 H 3.727205 2.426339 3.047959 0.000000 15 H 4.955736 4.248054 3.761784 2.425917 0.000000 16 H 4.444182 3.762099 2.561493 3.048028 1.808601 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.5348958 3.7587352 2.3802459 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8300888424 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724583. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602802283 A.U. after 11 cycles NFock= 11 Conv=0.87D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700843. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.96D-02 8.37D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.30D-03 1.04D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.25D-05 7.72D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.21D-07 7.09D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.09D-10 6.07D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.67D-12 3.32D-07. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-14 1.75D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 297 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.16953 -11.16897 -11.16864 -11.16835 -11.15181 Alpha occ. eigenvalues -- -11.15090 -1.09236 -1.03906 -0.94466 -0.87850 Alpha occ. eigenvalues -- -0.77585 -0.72506 -0.66473 -0.62739 -0.61201 Alpha occ. eigenvalues -- -0.56345 -0.54065 -0.52293 -0.50443 -0.48516 Alpha occ. eigenvalues -- -0.47665 -0.31347 -0.29210 Alpha virt. eigenvalues -- 0.14562 0.17069 0.26439 0.28740 0.30578 Alpha virt. eigenvalues -- 0.31836 0.34067 0.35699 0.37638 0.38689 Alpha virt. eigenvalues -- 0.38927 0.42538 0.43024 0.48108 0.53550 Alpha virt. eigenvalues -- 0.59315 0.63301 0.84105 0.87177 0.96816 Alpha virt. eigenvalues -- 0.96900 0.98631 1.00491 1.01017 1.07033 Alpha virt. eigenvalues -- 1.08303 1.09467 1.12984 1.16182 1.18654 Alpha virt. eigenvalues -- 1.25683 1.25790 1.31738 1.32588 1.32650 Alpha virt. eigenvalues -- 1.36836 1.37297 1.37365 1.40838 1.41339 Alpha virt. eigenvalues -- 1.43862 1.46685 1.47399 1.61233 1.78582 Alpha virt. eigenvalues -- 1.84860 1.86662 1.97383 2.11083 2.63444 Alpha virt. eigenvalues -- 2.69594 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342195 0.439282 -0.105835 -0.020013 -0.033002 0.081091 2 C 0.439282 5.281985 0.439209 -0.032995 -0.086038 -0.033002 3 C -0.105835 0.439209 5.342094 0.081208 -0.032995 -0.020013 4 C -0.020013 -0.032995 0.081208 5.342094 0.439209 -0.105835 5 C -0.033002 -0.086038 -0.032995 0.439209 5.281985 0.439282 6 C 0.081091 -0.033002 -0.020013 -0.105835 0.439282 5.342195 7 H 0.395202 -0.054284 0.000912 0.000331 -0.000076 -0.016280 8 H 0.392446 -0.044216 0.003246 0.000120 0.000419 -0.009505 9 H -0.043435 0.407741 -0.043426 0.000471 -0.000295 0.000475 10 H 0.000912 -0.054338 0.395198 -0.016301 -0.000075 0.000333 11 H 0.003245 -0.044186 0.392448 -0.009488 0.000416 0.000121 12 H 0.000121 0.000416 -0.009488 0.392448 -0.044186 0.003245 13 H 0.000333 -0.000075 -0.016301 0.395198 -0.054338 0.000912 14 H 0.000475 -0.000295 0.000471 -0.043426 0.407741 -0.043435 15 H -0.009505 0.000419 0.000120 0.003246 -0.044216 0.392446 16 H -0.016280 -0.000076 0.000331 0.000912 -0.054284 0.395202 7 8 9 10 11 12 1 C 0.395202 0.392446 -0.043435 0.000912 0.003245 0.000121 2 C -0.054284 -0.044216 0.407741 -0.054338 -0.044186 0.000416 3 C 0.000912 0.003246 -0.043426 0.395198 0.392448 -0.009488 4 C 0.000331 0.000120 0.000471 -0.016301 -0.009488 0.392448 5 C -0.000076 0.000419 -0.000295 -0.000075 0.000416 -0.044186 6 C -0.016280 -0.009505 0.000475 0.000333 0.000121 0.003245 7 H 0.477362 -0.023482 0.002371 0.001744 -0.000029 -0.000004 8 H -0.023482 0.468325 -0.002365 -0.000029 -0.000059 -0.000001 9 H 0.002371 -0.002365 0.469659 0.002373 -0.002365 -0.000007 10 H 0.001744 -0.000029 0.002373 0.477491 -0.023494 0.000227 11 H -0.000029 -0.000059 -0.002365 -0.023494 0.468323 -0.000080 12 H -0.000004 -0.000001 -0.000007 0.000227 -0.000080 0.468323 13 H -0.000069 -0.000004 -0.000006 -0.001578 0.000227 -0.023494 14 H -0.000006 -0.000007 0.000041 -0.000006 -0.000007 -0.002365 15 H 0.000226 -0.000082 -0.000007 -0.000004 -0.000001 -0.000059 16 H -0.001577 0.000226 -0.000006 -0.000069 -0.000004 -0.000029 13 14 15 16 1 C 0.000333 0.000475 -0.009505 -0.016280 2 C -0.000075 -0.000295 0.000419 -0.000076 3 C -0.016301 0.000471 0.000120 0.000331 4 C 0.395198 -0.043426 0.003246 0.000912 5 C -0.054338 0.407741 -0.044216 -0.054284 6 C 0.000912 -0.043435 0.392446 0.395202 7 H -0.000069 -0.000006 0.000226 -0.001577 8 H -0.000004 -0.000007 -0.000082 0.000226 9 H -0.000006 0.000041 -0.000007 -0.000006 10 H -0.001578 -0.000006 -0.000004 -0.000069 11 H 0.000227 -0.000007 -0.000001 -0.000004 12 H -0.023494 -0.002365 -0.000059 -0.000029 13 H 0.477491 0.002373 -0.000029 0.001744 14 H 0.002373 0.469659 -0.002365 0.002371 15 H -0.000029 -0.002365 0.468325 -0.023482 16 H 0.001744 0.002371 -0.023482 0.477362 Mulliken charges: 1 1 C -0.427231 2 C -0.219547 3 C -0.427180 4 C -0.427180 5 C -0.219547 6 C -0.427231 7 H 0.217659 8 H 0.214966 9 H 0.208781 10 H 0.217617 11 H 0.214934 12 H 0.214934 13 H 0.217617 14 H 0.208781 15 H 0.214966 16 H 0.217659 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005394 2 C -0.010765 3 C 0.005371 4 C 0.005371 5 C -0.010765 6 C 0.005394 APT charges: 1 1 C -0.985789 2 C -0.350619 3 C -0.986132 4 C -0.986132 5 C -0.350619 6 C -0.985789 7 H 0.410568 8 H 0.528725 9 H 0.443802 10 H 0.410370 11 H 0.529076 12 H 0.529076 13 H 0.410370 14 H 0.443802 15 H 0.528725 16 H 0.410568 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.046496 2 C 0.093183 3 C -0.046686 4 C -0.046686 5 C 0.093183 6 C -0.046496 Electronic spatial extent (au): = 587.7952 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1425 Y= -0.0692 Z= 0.0000 Tot= 0.1584 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.0603 YY= -35.7973 ZZ= -44.8224 XY= -0.1695 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.8331 YY= 3.0960 ZZ= -5.9291 XY= -0.1695 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.2843 YYY= 1.3944 ZZZ= 0.0000 XYY= 0.2882 XXY= -1.3867 XXZ= 0.0000 XZZ= 2.0267 YZZ= 0.9847 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -133.5738 YYYY= -267.2362 ZZZZ= -435.1665 XXXY= 44.7606 XXXZ= 0.0000 YYYX= 41.7282 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -66.2787 XXZZ= -83.8515 YYZZ= -108.6158 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 16.0156 N-N= 2.288300888424D+02 E-N=-9.960053910622D+02 KE= 2.312129330908D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 52.757 -10.513 68.997 0.000 0.000 59.555 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000109457 -0.000005144 -0.000023785 2 6 -0.000080461 -0.000012544 0.000060801 3 6 -0.000024262 0.000031581 0.000014167 4 6 -0.000024262 0.000031581 -0.000014167 5 6 -0.000080461 -0.000012544 -0.000060801 6 6 0.000109457 -0.000005144 0.000023785 7 1 -0.000010244 -0.000014721 -0.000002307 8 1 -0.000002189 -0.000012472 0.000050264 9 1 -0.000012979 -0.000011790 -0.000046420 10 1 0.000000789 -0.000005114 0.000000228 11 1 0.000019888 0.000030205 -0.000010970 12 1 0.000019888 0.000030205 0.000010970 13 1 0.000000789 -0.000005114 -0.000000228 14 1 -0.000012979 -0.000011790 0.000046420 15 1 -0.000002189 -0.000012472 -0.000050264 16 1 -0.000010244 -0.000014721 0.000002307 ------------------------------------------------------------------- Cartesian Forces: Max 0.000109457 RMS 0.000036297 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 0.2907 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.702214 1.002661 1.048990 2 6 0 0.367088 0.172946 1.389775 3 6 0 0.364276 -1.161562 1.090931 4 6 0 0.364276 -1.161562 -1.090931 5 6 0 0.367088 0.172946 -1.389775 6 6 0 -0.702214 1.002661 -1.048990 7 1 0 -1.696695 0.597607 1.110469 8 1 0 -0.639439 2.051512 1.274577 9 1 0 1.318309 0.644283 1.567677 10 1 0 -0.564860 -1.700286 1.081653 11 1 0 1.235604 -1.760341 1.277558 12 1 0 1.235604 -1.760341 -1.277558 13 1 0 -0.564860 -1.700286 -1.081653 14 1 0 1.318309 0.644283 -1.567677 15 1 0 -0.639439 2.051512 -1.274577 16 1 0 -1.696695 0.597607 -1.110469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395697 0.000000 3 C 2.413094 1.367563 0.000000 4 C 3.224985 2.816881 2.181861 0.000000 5 C 2.789160 2.779550 2.816881 1.367563 0.000000 6 C 2.097980 2.789160 3.224985 2.413094 1.395697 7 H 1.075566 2.125453 2.709734 3.491194 3.269673 8 H 1.074671 2.134333 3.371204 4.114233 3.411873 9 H 2.116597 1.076396 2.097270 3.352529 3.142213 10 H 2.706632 2.114821 1.074060 2.423559 3.238130 11 H 3.382538 2.122383 1.073582 2.593740 3.406844 12 H 4.099043 3.406844 2.593740 1.073582 2.122383 13 H 3.444479 3.238130 2.423559 1.074060 2.114821 14 H 3.325342 3.142213 3.352529 2.097270 1.076396 15 H 2.550096 3.411873 4.114233 3.371204 2.134333 16 H 2.411706 3.269673 3.491194 2.709734 2.125453 6 7 8 9 10 6 C 0.000000 7 H 2.411706 0.000000 8 H 2.550096 1.805149 0.000000 9 H 3.325342 3.049831 2.428781 0.000000 10 H 3.444479 2.561678 3.757495 3.046235 0.000000 11 H 4.099043 3.766460 4.248061 2.423474 1.812087 12 H 3.382538 4.456565 4.955744 3.726181 2.968360 13 H 2.706632 3.371463 4.430956 4.007778 2.163307 14 H 2.116597 4.032976 3.727127 3.135355 4.007778 15 H 1.074671 2.986649 2.549153 3.727127 4.430956 16 H 1.075566 2.220938 2.986649 4.032976 3.371463 11 12 13 14 15 11 H 0.000000 12 H 2.555117 0.000000 13 H 2.968360 1.812087 0.000000 14 H 3.726181 2.423474 3.046235 0.000000 15 H 4.955744 4.248061 3.757495 2.428781 0.000000 16 H 4.456565 3.766460 2.561678 3.049831 1.805149 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.5348271 3.7581293 2.3799702 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8269902199 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.49D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.014147 -0.006816 0.000000 Rot= 1.000000 0.000000 0.000000 0.000010 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724555. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.603910643 A.U. after 11 cycles NFock= 11 Conv=0.45D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700805. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.96D-02 8.55D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.37D-03 1.09D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.22D-05 7.47D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.17D-07 7.17D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.37D-10 6.03D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.75D-12 3.04D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.03D-14 1.79D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002292153 0.001354790 -0.012714929 2 6 0.001996269 -0.002954980 -0.000034142 3 6 -0.000306355 0.001174396 0.011945663 4 6 -0.000306355 0.001174396 -0.011945663 5 6 0.001996269 -0.002954980 0.000034142 6 6 -0.002292153 0.001354790 0.012714929 7 1 0.000232209 0.000262926 0.000681691 8 1 -0.000053282 -0.000184000 0.000001489 9 1 0.000036138 -0.000141271 0.000057037 10 1 0.000363654 0.000380070 -0.000640609 11 1 0.000023520 0.000108069 0.000106537 12 1 0.000023520 0.000108069 -0.000106537 13 1 0.000363654 0.000380070 0.000640609 14 1 0.000036138 -0.000141271 -0.000057037 15 1 -0.000053282 -0.000184000 -0.000001489 16 1 0.000232209 0.000262926 -0.000681691 ------------------------------------------------------------------- Cartesian Forces: Max 0.012714929 RMS 0.003691254 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005155 at pt 1 Maximum DWI gradient std dev = 0.028657627 at pt 21 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 = 0.29061 NET REACTION COORDINATE UP TO THIS POINT = 0.29061 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.705449 1.005017 1.027095 2 6 0 0.370260 0.167646 1.389495 3 6 0 0.364261 -1.158864 1.111193 4 6 0 0.364261 -1.158864 -1.111193 5 6 0 0.370260 0.167646 -1.389495 6 6 0 -0.705449 1.005017 -1.027095 7 1 0 -1.698307 0.600388 1.124056 8 1 0 -0.640829 2.049782 1.273966 9 1 0 1.319568 0.641909 1.569132 10 1 0 -0.563790 -1.696481 1.068483 11 1 0 1.237201 -1.759898 1.280168 12 1 0 1.237201 -1.759898 -1.280168 13 1 0 -0.563790 -1.696481 -1.068483 14 1 0 1.319568 0.641909 -1.569132 15 1 0 -0.640829 2.049782 -1.273966 16 1 0 -1.698307 0.600388 -1.124056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410558 0.000000 3 C 2.415313 1.355403 0.000000 4 C 3.224738 2.830743 2.222385 0.000000 5 C 2.774571 2.778990 2.830743 1.355403 0.000000 6 C 2.054189 2.774571 3.224738 2.415313 1.410558 7 H 1.076519 2.129951 2.710963 3.513615 3.283927 8 H 1.075479 2.139646 3.366321 4.122451 3.414493 9 H 2.127521 1.076281 2.089283 3.367423 3.143181 10 H 2.705526 2.109613 1.073376 2.429258 3.223208 11 H 3.388612 2.116356 1.073228 2.615697 3.405013 12 H 4.091712 3.405013 2.615697 1.073228 2.116356 13 H 3.421930 3.223208 2.429258 1.073376 2.109613 14 H 3.312543 3.143181 3.367423 2.089283 1.076281 15 H 2.527962 3.414493 4.122451 3.366321 2.139646 16 H 2.403527 3.283927 3.513615 2.710963 2.129951 6 7 8 9 10 6 C 0.000000 7 H 2.403527 0.000000 8 H 2.527962 1.800410 0.000000 9 H 3.312543 3.050800 2.431541 0.000000 10 H 3.421930 2.562386 3.752685 3.043970 0.000000 11 H 4.091712 3.769950 4.247434 2.420529 1.814498 12 H 3.388612 4.468607 4.956235 3.727462 2.960363 13 H 2.705526 3.371937 4.418992 3.996513 2.136965 14 H 2.127521 4.045066 3.729407 3.138265 3.996513 15 H 1.075479 2.994915 2.547932 3.729407 4.418992 16 H 1.076519 2.248113 2.994915 4.045066 3.371937 11 12 13 14 15 11 H 0.000000 12 H 2.560336 0.000000 13 H 2.960363 1.814498 0.000000 14 H 3.727462 2.420529 3.043970 0.000000 15 H 4.956235 4.247434 3.752685 2.431541 0.000000 16 H 4.468607 3.769950 2.562386 3.050800 1.800410 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.5320208 3.7584881 2.3793924 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8145592478 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.49D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000038 0.000119 0.000000 Rot= 1.000000 0.000000 0.000000 0.000005 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724585. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.607026271 A.U. after 10 cycles NFock= 10 Conv=0.96D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700847. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.91D-02 8.48D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.37D-03 1.10D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.17D-05 7.20D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.15D-07 6.85D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.86D-10 5.54D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.21D-12 2.71D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.22D-14 1.68D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 295 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003791633 0.002331272 -0.023661866 2 6 0.003402655 -0.004710538 -0.000429507 3 6 -0.000242777 0.001874945 0.021474450 4 6 -0.000242778 0.001874945 -0.021474450 5 6 0.003402655 -0.004710538 0.000429507 6 6 -0.003791633 0.002331272 0.023661866 7 1 0.000199958 0.000398255 0.001109569 8 1 -0.000098269 -0.000253396 -0.000220306 9 1 0.000094369 -0.000203921 0.000222093 10 1 0.000384076 0.000516552 -0.001071809 11 1 0.000051622 0.000046832 0.000394930 12 1 0.000051623 0.000046832 -0.000394930 13 1 0.000384076 0.000516552 0.001071809 14 1 0.000094369 -0.000203921 -0.000222093 15 1 -0.000098269 -0.000253396 0.000220306 16 1 0.000199958 0.000398255 -0.001109569 ------------------------------------------------------------------- Cartesian Forces: Max 0.023661866 RMS 0.006713634 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000014058 at pt 27 Maximum DWI gradient std dev = 0.018410096 at pt 24 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 = 0.29051 NET REACTION COORDINATE UP TO THIS POINT = 0.58112 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.708676 1.007204 1.004595 2 6 0 0.373375 0.163282 1.388952 3 6 0 0.364238 -1.156960 1.131227 4 6 0 0.364238 -1.156960 -1.131227 5 6 0 0.373375 0.163282 -1.388952 6 6 0 -0.708676 1.007204 -1.004595 7 1 0 -1.699043 0.603522 1.135961 8 1 0 -0.641971 2.047974 1.270868 9 1 0 1.320634 0.640057 1.571942 10 1 0 -0.562319 -1.692575 1.056884 11 1 0 1.238148 -1.760036 1.285780 12 1 0 1.238148 -1.760036 -1.285780 13 1 0 -0.562319 -1.692575 -1.056884 14 1 0 1.320634 0.640057 -1.571942 15 1 0 -0.641971 2.047974 -1.270868 16 1 0 -1.699043 0.603522 -1.135961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425051 0.000000 3 C 2.418840 1.345193 0.000000 4 C 3.224359 2.845070 2.262455 0.000000 5 C 2.759004 2.777903 2.845070 1.345193 0.000000 6 C 2.009189 2.759004 3.224359 2.418840 1.425051 7 H 1.077517 2.133714 2.712278 3.535049 3.296045 8 H 1.076360 2.144047 3.362076 4.129663 3.414328 9 H 2.138874 1.076151 2.082833 3.383946 3.145077 10 H 2.704249 2.104756 1.072809 2.435821 3.209648 11 H 3.395116 2.111310 1.072989 2.639951 3.406049 12 H 4.085775 3.406049 2.639951 1.072989 2.111310 13 H 3.399989 3.209648 2.435821 1.072809 2.104756 14 H 3.300218 3.145077 3.383946 2.082833 1.076151 15 H 2.503075 3.414328 4.129663 3.362076 2.144047 16 H 2.392857 3.296045 3.535049 2.712278 2.133714 6 7 8 9 10 6 C 0.000000 7 H 2.392857 0.000000 8 H 2.503075 1.795004 0.000000 9 H 3.300218 3.051207 2.434070 0.000000 10 H 3.399989 2.563290 3.747511 3.041705 0.000000 11 H 4.085775 3.773055 4.246882 2.418500 1.816212 12 H 3.395116 4.480885 4.957039 3.732804 2.955386 13 H 2.704249 3.372355 4.406413 3.987156 2.113768 14 H 2.138874 4.056172 3.730365 3.143884 3.987156 15 H 1.076360 2.999445 2.541737 3.730365 4.406413 16 H 1.077517 2.271923 2.999445 4.056172 3.372355 11 12 13 14 15 11 H 0.000000 12 H 2.571560 0.000000 13 H 2.955386 1.816212 0.000000 14 H 3.732804 2.418500 3.041705 0.000000 15 H 4.957039 4.246882 3.747511 2.434070 0.000000 16 H 4.480885 3.773055 2.563290 3.051207 1.795004 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.5276735 3.7588901 2.3784724 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7957033521 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.48D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000066 0.000132 0.000000 Rot= 1.000000 0.000000 0.000000 0.000018 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724529. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.611645885 A.U. after 11 cycles NFock= 11 Conv=0.36D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700771. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.85D-02 8.22D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.34D-03 1.09D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.11D-05 6.76D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.12D-07 6.23D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.07D-10 4.73D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.51D-12 2.88D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-14 1.68D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004602142 0.002768923 -0.031698306 2 6 0.004174759 -0.004966352 -0.000947215 3 6 -0.000260184 0.001619035 0.027698435 4 6 -0.000260184 0.001619035 -0.027698435 5 6 0.004174759 -0.004966352 0.000947215 6 6 -0.004602142 0.002768923 0.031698306 7 1 0.000224848 0.000493603 0.001201076 8 1 -0.000109470 -0.000287835 -0.000538493 9 1 0.000100562 -0.000194122 0.000395260 10 1 0.000425913 0.000579129 -0.001183924 11 1 0.000045714 -0.000012380 0.000886305 12 1 0.000045714 -0.000012380 -0.000886305 13 1 0.000425913 0.000579129 0.001183924 14 1 0.000100562 -0.000194122 -0.000395260 15 1 -0.000109470 -0.000287835 0.000538493 16 1 0.000224848 0.000493603 -0.001201076 ------------------------------------------------------------------- Cartesian Forces: Max 0.031698306 RMS 0.008783374 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000014312 at pt 28 Maximum DWI gradient std dev = 0.011102573 at pt 24 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 = 0.29051 NET REACTION COORDINATE UP TO THIS POINT = 0.87163 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.711701 1.009132 0.981561 2 6 0 0.376267 0.159930 1.388120 3 6 0 0.364178 -1.155823 1.151030 4 6 0 0.364178 -1.155823 -1.151030 5 6 0 0.376267 0.159930 -1.388120 6 6 0 -0.711701 1.009132 -0.981561 7 1 0 -1.698921 0.606884 1.145396 8 1 0 -0.642850 2.046124 1.265250 9 1 0 1.321384 0.638859 1.575679 10 1 0 -0.560450 -1.688965 1.047462 11 1 0 1.238588 -1.760540 1.295012 12 1 0 1.238588 -1.760540 -1.295012 13 1 0 -0.560450 -1.688965 -1.047462 14 1 0 1.321384 0.638859 -1.575679 15 1 0 -0.642850 2.046124 -1.265250 16 1 0 -1.698921 0.606884 -1.145396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.438787 0.000000 3 C 2.423482 1.336998 0.000000 4 C 3.223739 2.859832 2.302060 0.000000 5 C 2.742299 2.776240 2.859832 1.336998 0.000000 6 C 1.963122 2.742299 3.223739 2.423482 1.438787 7 H 1.078540 2.136606 2.713585 3.554868 3.305279 8 H 1.077299 2.147422 3.358515 4.135817 3.411261 9 H 2.150235 1.076010 2.077848 3.401775 3.147495 10 H 2.703137 2.100453 1.072336 2.443879 3.198111 11 H 3.401906 2.107244 1.072850 2.667095 3.410425 12 H 4.081360 3.410425 2.667095 1.072850 2.107244 13 H 3.379281 3.198111 2.443879 1.072336 2.100453 14 H 3.287859 3.147495 3.401775 2.077848 1.076010 15 H 2.475531 3.411261 4.135817 3.358515 2.147422 16 H 2.379150 3.305279 3.554868 2.713585 2.136606 6 7 8 9 10 6 C 0.000000 7 H 2.379150 0.000000 8 H 2.475531 1.789152 0.000000 9 H 3.287859 3.050968 2.436180 0.000000 10 H 3.379281 2.564494 3.742341 3.039585 0.000000 11 H 4.081360 3.775717 4.246338 2.417177 1.817400 12 H 3.401906 4.493244 4.958371 3.742304 2.954462 13 H 2.703137 3.372783 4.393896 3.980067 2.094923 14 H 2.150235 4.065404 3.729543 3.151359 3.980067 15 H 1.077299 2.999652 2.530501 3.729543 4.393896 16 H 1.078540 2.290792 2.999652 4.065404 3.372783 11 12 13 14 15 11 H 0.000000 12 H 2.590023 0.000000 13 H 2.954462 1.817400 0.000000 14 H 3.742304 2.417177 3.039585 0.000000 15 H 4.958371 4.246338 3.742341 2.436180 0.000000 16 H 4.493244 3.775717 2.564494 3.050968 1.789152 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.5223863 3.7593251 2.3773365 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7778422570 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.48D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000094 0.000139 0.000000 Rot= 1.000000 0.000000 0.000000 0.000024 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724512. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.617207111 A.U. after 11 cycles NFock= 11 Conv=0.35D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700746. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.79D-02 7.84D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.29D-03 1.06D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.05D-05 6.37D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-07 5.43D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.95D-10 3.88D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.49D-12 2.89D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.24D-14 1.65D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004728191 0.002692653 -0.036517303 2 6 0.004313832 -0.004166014 -0.001576998 3 6 -0.000306295 0.000869027 0.030990805 4 6 -0.000306295 0.000869026 -0.030990805 5 6 0.004313832 -0.004166014 0.001576998 6 6 -0.004728191 0.002692653 0.036517303 7 1 0.000285507 0.000549273 0.001001340 8 1 -0.000089352 -0.000300393 -0.000957818 9 1 0.000065012 -0.000117079 0.000556408 10 1 0.000456443 0.000552974 -0.001040411 11 1 0.000003044 -0.000080440 0.001516630 12 1 0.000003044 -0.000080440 -0.001516630 13 1 0.000456443 0.000552974 0.001040411 14 1 0.000065012 -0.000117079 -0.000556408 15 1 -0.000089352 -0.000300393 0.000957818 16 1 0.000285507 0.000549273 -0.001001340 ------------------------------------------------------------------- Cartesian Forces: Max 0.036517303 RMS 0.009936219 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000011946 at pt 33 Maximum DWI gradient std dev = 0.007743860 at pt 24 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 = 0.29050 NET REACTION COORDINATE UP TO THIS POINT = 1.16213 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.714412 1.010726 0.958224 2 6 0 0.378860 0.157560 1.386952 3 6 0 0.364070 -1.155340 1.170631 4 6 0 0.364070 -1.155340 -1.170631 5 6 0 0.378860 0.157560 -1.386952 6 6 0 -0.714412 1.010726 -0.958224 7 1 0 -1.698058 0.610376 1.151917 8 1 0 -0.643417 2.044323 1.256858 9 1 0 1.321684 0.638453 1.580201 10 1 0 -0.558258 -1.685896 1.040477 11 1 0 1.238487 -1.761391 1.308412 12 1 0 1.238487 -1.761391 -1.308412 13 1 0 -0.558258 -1.685896 -1.040477 14 1 0 1.321684 0.638453 -1.580201 15 1 0 -0.643417 2.044323 -1.256858 16 1 0 -1.698058 0.610376 -1.151917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.451531 0.000000 3 C 2.429008 1.330684 0.000000 4 C 3.222885 2.874918 2.341263 0.000000 5 C 2.724516 2.773903 2.874918 1.330684 0.000000 6 C 1.916448 2.724516 3.222885 2.429008 1.451531 7 H 1.079517 2.138662 2.714862 3.572724 3.311267 8 H 1.078215 2.149849 3.355639 4.140723 3.405093 9 H 2.161279 1.075881 2.074238 3.420789 3.150265 10 H 2.702391 2.096798 1.071969 2.453809 3.188875 11 H 3.408970 2.104162 1.072794 2.697695 3.418526 12 H 4.078736 3.418526 2.697695 1.072794 2.104162 13 H 3.360202 3.188875 2.453809 1.071969 2.096798 14 H 3.275344 3.150265 3.420789 2.074238 1.075881 15 H 2.445395 3.405093 4.140723 3.355639 2.149849 16 H 2.362316 3.311267 3.572724 2.714862 2.138662 6 7 8 9 10 6 C 0.000000 7 H 2.362316 0.000000 8 H 2.445395 1.783111 0.000000 9 H 3.275344 3.050091 2.437754 0.000000 10 H 3.360202 2.566014 3.737460 3.037775 0.000000 11 H 4.078736 3.777972 4.245902 2.416618 1.818180 12 H 3.408970 4.505752 4.960408 3.756363 2.958254 13 H 2.702391 3.373218 4.381728 3.975516 2.080953 14 H 2.161279 4.072359 3.726527 3.160403 3.975516 15 H 1.078215 2.995108 2.513717 3.726527 4.381728 16 H 1.079517 2.303835 2.995108 4.072359 3.373218 11 12 13 14 15 11 H 0.000000 12 H 2.616825 0.000000 13 H 2.958254 1.818180 0.000000 14 H 3.756363 2.416618 3.037775 0.000000 15 H 4.960408 4.245902 3.737460 2.437754 0.000000 16 H 4.505752 3.777972 2.566014 3.050091 1.783111 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.5167338 3.7595323 2.3760231 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7665518277 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.48D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000110 0.000142 0.000000 Rot= 1.000000 0.000000 0.000000 0.000028 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724512. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.623234593 A.U. after 11 cycles NFock= 11 Conv=0.30D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700746. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.74D-02 7.40D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.38D-03 1.03D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.00D-05 6.69D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.07D-07 4.62D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.84D-10 3.83D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.44D-12 2.84D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.17D-14 1.57D-08. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004308829 0.002235778 -0.038434604 2 6 0.003987313 -0.002924339 -0.002240571 3 6 -0.000378627 0.000088605 0.032137713 4 6 -0.000378627 0.000088605 -0.032137713 5 6 0.003987313 -0.002924339 0.002240571 6 6 -0.004308830 0.002235778 0.038434604 7 1 0.000342087 0.000565094 0.000634316 8 1 -0.000049994 -0.000286714 -0.001377131 9 1 -0.000004069 -0.000002372 0.000676996 10 1 0.000474274 0.000459454 -0.000748135 11 1 -0.000062155 -0.000135506 0.002187986 12 1 -0.000062155 -0.000135506 -0.002187986 13 1 0.000474274 0.000459454 0.000748135 14 1 -0.000004069 -0.000002372 -0.000676996 15 1 -0.000049994 -0.000286714 0.001377131 16 1 0.000342087 0.000565094 -0.000634316 ------------------------------------------------------------------- Cartesian Forces: Max 0.038434604 RMS 0.010352780 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000009526 at pt 45 Maximum DWI gradient std dev = 0.005991705 at pt 47 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 = 0.29050 NET REACTION COORDINATE UP TO THIS POINT = 1.45263 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.716725 1.011933 0.934889 2 6 0 0.381114 0.156052 1.385415 3 6 0 0.363898 -1.155337 1.190116 4 6 0 0.363898 -1.155337 -1.190116 5 6 0 0.381114 0.156052 -1.385415 6 6 0 -0.716725 1.011933 -0.934889 7 1 0 -1.696623 0.613904 1.155419 8 1 0 -0.643643 2.042628 1.245830 9 1 0 1.321414 0.638909 1.585353 10 1 0 -0.555776 -1.683556 1.036011 11 1 0 1.237820 -1.762476 1.326332 12 1 0 1.237820 -1.762476 -1.326332 13 1 0 -0.555776 -1.683556 -1.036011 14 1 0 1.321414 0.638909 -1.585353 15 1 0 -0.643643 2.042628 -1.245830 16 1 0 -1.696623 0.613904 -1.155419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.463132 0.000000 3 C 2.435148 1.325963 0.000000 4 C 3.221870 2.890224 2.380232 0.000000 5 C 2.705844 2.770830 2.890224 1.325963 0.000000 6 C 1.869777 2.705844 3.221870 2.435148 1.463132 7 H 1.080398 2.139980 2.716093 3.588522 3.313979 8 H 1.079055 2.151460 3.353390 4.144388 3.395990 9 H 2.171695 1.075774 2.071803 3.440840 3.153217 10 H 2.702182 2.093801 1.071711 2.465858 3.182015 11 H 3.416258 2.101948 1.072806 2.732191 3.430490 12 H 4.078076 3.430490 2.732191 1.072806 2.101948 13 H 3.343054 3.182015 2.465858 1.071711 2.093801 14 H 3.262633 3.153217 3.440840 2.071803 1.075774 15 H 2.413132 3.395990 4.144388 3.353390 2.151460 16 H 2.342651 3.313979 3.588522 2.716093 2.139980 6 7 8 9 10 6 C 0.000000 7 H 2.342651 0.000000 8 H 2.413132 1.777131 0.000000 9 H 3.262633 3.048608 2.438678 0.000000 10 H 3.343054 2.567900 3.733121 3.036357 0.000000 11 H 4.078076 3.779861 4.245610 2.416761 1.818654 12 H 3.416258 4.518542 4.963340 3.775122 2.967133 13 H 2.702182 3.373754 4.370236 3.973567 2.072022 14 H 2.171695 4.076886 3.721220 3.170707 3.973567 15 H 1.079055 2.985970 2.491660 3.721220 4.370236 16 H 1.080398 2.310838 2.985970 4.076886 3.373754 11 12 13 14 15 11 H 0.000000 12 H 2.652663 0.000000 13 H 2.967133 1.818654 0.000000 14 H 3.775122 2.416761 3.036357 0.000000 15 H 4.963340 4.245610 3.733121 2.438678 0.000000 16 H 4.518542 3.779861 2.567900 3.048608 1.777131 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.5113814 3.7590181 2.3744907 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7666585795 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.49D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000113 0.000144 0.000000 Rot= 1.000000 0.000000 0.000000 0.000028 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724514. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.629371791 A.U. after 11 cycles NFock= 11 Conv=0.24D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700758. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.69D-02 6.93D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.42D-03 1.06D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.95D-05 7.47D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-07 4.55D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.87D-10 3.86D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.47D-12 2.79D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.14D-14 1.46D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003549337 0.001571971 -0.037924238 2 6 0.003397766 -0.001687463 -0.002846232 3 6 -0.000472877 -0.000462048 0.031891123 4 6 -0.000472877 -0.000462048 -0.031891123 5 6 0.003397766 -0.001687463 0.002846232 6 6 -0.003549337 0.001571971 0.037924238 7 1 0.000374312 0.000546606 0.000229075 8 1 -0.000001972 -0.000258907 -0.001699445 9 1 -0.000091839 0.000120605 0.000747547 10 1 0.000482173 0.000326928 -0.000402698 11 1 -0.000138225 -0.000157693 0.002813013 12 1 -0.000138225 -0.000157693 -0.002813013 13 1 0.000482173 0.000326928 0.000402698 14 1 -0.000091839 0.000120605 -0.000747547 15 1 -0.000001972 -0.000258907 0.001699445 16 1 0.000374312 0.000546606 -0.000229075 ------------------------------------------------------------------- Cartesian Forces: Max 0.037924238 RMS 0.010217994 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= -0.0018582792 Current lowest Hessian eigenvalue = 0.0005944615 Pt 6 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007357 at pt 33 Maximum DWI gradient std dev = 0.004786020 at pt 47 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 = 0.29050 NET REACTION COORDINATE UP TO THIS POINT = 1.74313 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.718585 1.012723 0.911911 2 6 0 0.383014 0.155253 1.383504 3 6 0 0.363642 -1.155629 1.209651 4 6 0 0.363642 -1.155629 -1.209651 5 6 0 0.383014 0.155253 -1.383504 6 6 0 -0.718585 1.012723 -0.911911 7 1 0 -1.694780 0.617379 1.156121 8 1 0 -0.643501 2.041040 1.232652 9 1 0 1.320486 0.640236 1.590994 10 1 0 -0.553008 -1.682072 1.034025 11 1 0 1.236566 -1.763601 1.348996 12 1 0 1.236566 -1.763601 -1.348996 13 1 0 -0.553008 -1.682072 -1.034025 14 1 0 1.320486 0.640236 -1.590994 15 1 0 -0.643501 2.041040 -1.232652 16 1 0 -1.694780 0.617379 -1.156121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473491 0.000000 3 C 2.441642 1.322502 0.000000 4 C 3.220868 2.905725 2.419301 0.000000 5 C 2.686578 2.767008 2.905725 1.322502 0.000000 6 C 1.823821 2.686578 3.220868 2.441642 1.473491 7 H 1.081154 2.140676 2.717264 3.602435 3.313682 8 H 1.079791 2.152366 3.351650 4.147032 3.384405 9 H 2.181218 1.075693 2.070291 3.461834 3.156216 10 H 2.702637 2.091420 1.071557 2.480216 3.177475 11 H 3.423687 2.100415 1.072867 2.770975 3.446318 12 H 4.079496 3.446318 2.770975 1.072867 2.100415 13 H 3.328063 3.177475 2.480216 1.071557 2.091420 14 H 3.249783 3.156216 3.461834 2.070291 1.075693 15 H 2.379543 3.384405 4.147032 3.351650 2.152366 16 H 2.320778 3.313682 3.602435 2.717264 2.140676 6 7 8 9 10 6 C 0.000000 7 H 2.320778 0.000000 8 H 2.379543 1.771399 0.000000 9 H 3.249783 3.046551 2.438833 0.000000 10 H 3.328063 2.570219 3.729504 3.035343 0.000000 11 H 4.079496 3.781409 4.245407 2.417444 1.818908 12 H 3.423687 4.531829 4.967379 3.798554 2.981277 13 H 2.702637 3.374591 4.359768 3.974144 2.068051 14 H 2.181218 4.079093 3.713822 3.181988 3.974144 15 H 1.079791 2.972917 2.465305 3.713822 4.359768 16 H 1.081154 2.312243 2.972917 4.079093 3.374591 11 12 13 14 15 11 H 0.000000 12 H 2.697992 0.000000 13 H 2.981277 1.818908 0.000000 14 H 3.798554 2.417444 3.035343 0.000000 15 H 4.967379 4.245407 3.729504 2.438833 0.000000 16 H 4.531829 3.781409 2.570219 3.046551 1.771399 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.5069700 3.7570014 2.3725759 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7794540900 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.49D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000105 0.000145 0.000000 Rot= 1.000000 0.000000 0.000000 0.000025 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724569. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.635356857 A.U. after 11 cycles NFock= 11 Conv=0.20D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700828. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.69D-02 6.44D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.40D-03 1.13D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.03D-05 7.95D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.14D-07 4.89D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.96D-10 3.87D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.56D-12 2.73D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.15D-14 1.33D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002636848 0.000845777 -0.035424528 2 6 0.002708519 -0.000676189 -0.003301336 3 6 -0.000583281 -0.000714583 0.030804517 4 6 -0.000583281 -0.000714583 -0.030804517 5 6 0.002708519 -0.000676189 0.003301336 6 6 -0.002636848 0.000845777 0.035424528 7 1 0.000379159 0.000500723 -0.000117757 8 1 0.000047591 -0.000230097 -0.001860512 9 1 -0.000182196 0.000230003 0.000770225 10 1 0.000483758 0.000181175 -0.000065605 11 1 -0.000216703 -0.000136809 0.003330691 12 1 -0.000216703 -0.000136809 -0.003330691 13 1 0.000483758 0.000181175 0.000065606 14 1 -0.000182196 0.000230003 -0.000770225 15 1 0.000047591 -0.000230097 0.001860512 16 1 0.000379159 0.000500723 0.000117757 ------------------------------------------------------------------- Cartesian Forces: Max 0.035424528 RMS 0.009676134 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005799 at pt 33 Maximum DWI gradient std dev = 0.003972948 at pt 47 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 = 0.29050 NET REACTION COORDINATE UP TO THIS POINT = 2.03363 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.719964 1.013086 0.889709 2 6 0 0.384572 0.155011 1.381247 3 6 0 0.363276 -1.156051 1.229496 4 6 0 0.363276 -1.156051 -1.229496 5 6 0 0.384572 0.155011 -1.381247 6 6 0 -0.719964 1.013086 -0.889709 7 1 0 -1.692669 0.620708 1.154503 8 1 0 -0.642965 2.039504 1.218076 9 1 0 1.318855 0.642399 1.597011 10 1 0 -0.549925 -1.681527 1.034461 11 1 0 1.234698 -1.764510 1.376618 12 1 0 1.234698 -1.764510 -1.376618 13 1 0 -0.549925 -1.681527 -1.034461 14 1 0 1.318855 0.642399 -1.597011 15 1 0 -0.642965 2.039504 -1.218076 16 1 0 -1.692669 0.620708 -1.154503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482531 0.000000 3 C 2.448268 1.319987 0.000000 4 C 3.220185 2.921526 2.458993 0.000000 5 C 2.667120 2.762493 2.921526 1.319987 0.000000 6 C 1.779419 2.667120 3.220185 2.448268 1.482531 7 H 1.081773 2.140845 2.718346 3.614863 3.310865 8 H 1.080411 2.152620 3.350257 4.149060 3.370997 9 H 2.189627 1.075633 2.069449 3.483777 3.159185 10 H 2.703850 2.089597 1.071495 2.497111 3.175185 11 H 3.431154 2.099356 1.072960 2.814504 3.465991 12 H 4.083133 3.465991 2.814504 1.072960 2.099356 13 H 3.315461 3.175185 2.497111 1.071495 2.089597 14 H 3.236969 3.159185 3.483777 2.069449 1.075633 15 H 2.345682 3.370997 4.149060 3.350257 2.152620 16 H 2.297590 3.310865 3.614863 2.718346 2.140845 6 7 8 9 10 6 C 0.000000 7 H 2.297590 0.000000 8 H 2.345682 1.766042 0.000000 9 H 3.236969 3.043939 2.438080 0.000000 10 H 3.315461 2.573045 3.726720 3.034705 0.000000 11 H 4.083133 3.782602 4.245147 2.418443 1.819022 12 H 3.431154 4.545912 4.972784 3.826587 3.000845 13 H 2.703850 3.376049 4.350707 3.977137 2.068922 14 H 2.189627 4.079286 3.704775 3.194023 3.977137 15 H 1.080411 2.957024 2.436152 3.704775 4.350707 16 H 1.081773 2.309005 2.957024 4.079286 3.376049 11 12 13 14 15 11 H 0.000000 12 H 2.753236 0.000000 13 H 3.000845 1.819022 0.000000 14 H 3.826587 2.418443 3.034705 0.000000 15 H 4.972784 4.245147 3.726720 2.438080 0.000000 16 H 4.545912 3.782602 2.573045 3.043939 1.766042 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.5040563 3.7523509 2.3699587 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8003930437 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.49D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000091 0.000146 0.000000 Rot= 1.000000 0.000000 0.000000 0.000018 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724569. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.640992738 A.U. after 11 cycles NFock= 11 Conv=0.19D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700828. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.68D-02 5.96D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.36D-03 1.19D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.13D-05 8.14D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.19D-07 5.07D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.09D-10 3.80D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.67D-12 2.83D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.17D-14 1.35D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001715559 0.000161608 -0.031309987 2 6 0.002033791 0.000042448 -0.003520583 3 6 -0.000700447 -0.000710031 0.029229496 4 6 -0.000700447 -0.000710031 -0.029229496 5 6 0.002033791 0.000042448 0.003520583 6 6 -0.001715559 0.000161608 0.031309987 7 1 0.000361393 0.000432819 -0.000351262 8 1 0.000093496 -0.000207758 -0.001836255 9 1 -0.000260632 0.000312567 0.000752196 10 1 0.000480146 0.000041116 0.000233452 11 1 -0.000292188 -0.000072769 0.003703656 12 1 -0.000292188 -0.000072769 -0.003703656 13 1 0.000480146 0.000041116 -0.000233452 14 1 -0.000260632 0.000312567 -0.000752196 15 1 0.000093496 -0.000207758 0.001836255 16 1 0.000361393 0.000432819 0.000351262 ------------------------------------------------------------------- Cartesian Forces: Max 0.031309987 RMS 0.008836162 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 8 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004727 at pt 33 Maximum DWI gradient std dev = 0.003552563 at pt 71 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 = 0.29049 NET REACTION COORDINATE UP TO THIS POINT = 2.32412 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.720853 1.013019 0.868814 2 6 0 0.385815 0.155192 1.378719 3 6 0 0.362770 -1.156467 1.250002 4 6 0 0.362770 -1.156467 -1.250002 5 6 0 0.385815 0.155192 -1.378719 6 6 0 -0.720853 1.013019 -0.868814 7 1 0 -1.690392 0.623772 1.151220 8 1 0 -0.642011 2.037939 1.203035 9 1 0 1.316515 0.645338 1.603325 10 1 0 -0.546488 -1.681981 1.037340 11 1 0 1.232174 -1.764901 1.409462 12 1 0 1.232174 -1.764901 -1.409462 13 1 0 -0.546488 -1.681981 -1.037340 14 1 0 1.316515 0.645338 -1.603325 15 1 0 -0.642011 2.037939 -1.203035 16 1 0 -1.690392 0.623772 -1.151220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490162 0.000000 3 C 2.454835 1.318161 0.000000 4 C 3.220294 2.937883 2.500004 0.000000 5 C 2.648016 2.757438 2.937883 1.318161 0.000000 6 C 1.737629 2.648016 3.220294 2.454835 1.490162 7 H 1.082253 2.140551 2.719280 3.626375 3.306175 8 H 1.080917 2.152215 3.349033 4.151049 3.356578 9 H 2.196717 1.075590 2.069051 3.506795 3.162125 10 H 2.705888 2.088285 1.071513 2.516913 3.175175 11 H 3.438525 2.098577 1.073072 2.863356 3.489561 12 H 4.089217 3.489561 2.863356 1.073072 2.098577 13 H 3.305580 3.175175 2.516913 1.071513 2.088285 14 H 3.224521 3.162125 3.506795 2.069051 1.075590 15 H 2.312842 3.356578 4.151049 3.349033 2.152215 16 H 2.274216 3.306175 3.626375 2.719280 2.140551 6 7 8 9 10 6 C 0.000000 7 H 2.274216 0.000000 8 H 2.312842 1.761152 0.000000 9 H 3.224521 3.040782 2.436266 0.000000 10 H 3.305580 2.576429 3.724834 3.034393 0.000000 11 H 4.089217 3.783364 4.244617 2.419494 1.819063 12 H 3.438525 4.561167 4.979890 3.859178 3.026113 13 H 2.705888 3.378581 4.343526 3.982501 2.074681 14 H 2.196717 4.077925 3.694702 3.206650 3.982501 15 H 1.080917 2.939640 2.406070 3.694702 4.343526 16 H 1.082253 2.302440 2.939640 4.077925 3.378581 11 12 13 14 15 11 H 0.000000 12 H 2.818925 0.000000 13 H 3.026113 1.819063 0.000000 14 H 3.859178 2.419494 3.034393 0.000000 15 H 4.979890 4.244617 3.724834 2.436266 0.000000 16 H 4.561167 3.783364 2.576429 3.040782 1.761152 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.5030978 3.7435113 2.3661321 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8171088664 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.48D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000074 0.000146 0.000000 Rot= 1.000000 0.000000 0.000000 0.000007 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724569. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.646132390 A.U. after 11 cycles NFock= 11 Conv=0.20D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700828. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.67D-02 5.51D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.30D-03 1.23D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.22D-05 8.02D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.23D-07 5.03D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.23D-10 3.72D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.81D-12 2.80D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.20D-14 1.39D-08. InvSVY: IOpt=1 It= 1 EMax= 2.22D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000889364 -0.000409374 -0.025961139 2 6 0.001450012 0.000476354 -0.003430261 3 6 -0.000810718 -0.000529617 0.027366365 4 6 -0.000810718 -0.000529617 -0.027366365 5 6 0.001450012 0.000476354 0.003430261 6 6 -0.000889364 -0.000409374 0.025961139 7 1 0.000326854 0.000347033 -0.000453805 8 1 0.000130503 -0.000192268 -0.001639554 9 1 -0.000315200 0.000361658 0.000701900 10 1 0.000469379 -0.000080468 0.000486110 11 1 -0.000361466 0.000026682 0.003909448 12 1 -0.000361466 0.000026682 -0.003909448 13 1 0.000469379 -0.000080468 -0.000486110 14 1 -0.000315200 0.000361658 -0.000701900 15 1 0.000130503 -0.000192268 0.001639554 16 1 0.000326854 0.000347033 0.000453805 ------------------------------------------------------------------- Cartesian Forces: Max 0.027366365 RMS 0.007796013 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003906 at pt 29 Maximum DWI gradient std dev = 0.003541966 at pt 36 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 = 0.29045 NET REACTION COORDINATE UP TO THIS POINT = 2.61458 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.721261 1.012533 0.849926 2 6 0 0.386792 0.155680 1.376081 3 6 0 0.362090 -1.156768 1.271565 4 6 0 0.362090 -1.156768 -1.271565 5 6 0 0.386792 0.155680 -1.376081 6 6 0 -0.721261 1.012533 -0.849926 7 1 0 -1.688031 0.626410 1.147053 8 1 0 -0.640636 2.036268 1.188609 9 1 0 1.313530 0.648962 1.609865 10 1 0 -0.542672 -1.683481 1.042848 11 1 0 1.228938 -1.764438 1.447774 12 1 0 1.228938 -1.764438 -1.447774 13 1 0 -0.542672 -1.683481 -1.042848 14 1 0 1.313530 0.648962 -1.609865 15 1 0 -0.640636 2.036268 -1.188609 16 1 0 -1.688031 0.626410 -1.147053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496268 0.000000 3 C 2.461157 1.316834 0.000000 4 C 3.221838 2.955192 2.543131 0.000000 5 C 2.630035 2.752162 2.955192 1.316834 0.000000 6 C 1.699852 2.630035 3.221838 2.461157 1.496268 7 H 1.082598 2.139843 2.719967 3.637641 3.300406 8 H 1.081314 2.151131 3.347808 4.153721 3.342133 9 H 2.202286 1.075558 2.068900 3.531082 3.165129 10 H 2.708802 2.087454 1.071603 2.540183 3.177678 11 H 3.445615 2.097904 1.073191 2.918133 3.517132 12 H 4.098081 3.517132 2.918133 1.073191 2.097904 13 H 3.298936 3.177678 2.540183 1.071603 2.087454 14 H 3.212963 3.165129 3.531082 2.068900 1.075558 15 H 2.282577 3.342133 4.153721 3.347808 2.151131 16 H 2.252034 3.300406 3.637641 2.719967 2.139843 6 7 8 9 10 6 C 0.000000 7 H 2.252034 0.000000 8 H 2.282577 1.756834 0.000000 9 H 3.212963 3.037115 2.433277 0.000000 10 H 3.298936 2.580368 3.723893 3.034351 0.000000 11 H 4.098081 3.783555 4.243564 2.420316 1.819099 12 H 3.445615 4.577989 4.989107 3.896256 3.057508 13 H 2.708802 3.382766 4.338840 3.990321 2.085696 14 H 2.202286 4.075594 3.684404 3.219729 3.990321 15 H 1.081314 2.922337 2.377217 3.684404 4.338840 16 H 1.082598 2.294106 2.922337 4.075594 3.382766 11 12 13 14 15 11 H 0.000000 12 H 2.895549 0.000000 13 H 3.057508 1.819099 0.000000 14 H 3.896256 2.420316 3.034351 0.000000 15 H 4.989107 4.243564 3.723893 2.433277 0.000000 16 H 4.577989 3.783555 2.580368 3.037115 1.756834 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.5044431 3.7284824 2.3603897 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8077237757 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.46D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000054 0.000145 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000008 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724625. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.650682092 A.U. after 11 cycles NFock= 11 Conv=0.21D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700904. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.67D-02 5.30D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.23D-03 1.26D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.30D-05 7.54D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.25D-07 4.84D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.38D-10 3.66D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.96D-12 2.74D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.24D-14 1.53D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000230646 -0.000822191 -0.019888937 2 6 0.001006251 0.000662892 -0.002978164 3 6 -0.000896813 -0.000258446 0.025321386 4 6 -0.000896813 -0.000258446 -0.025321386 5 6 0.001006251 0.000662892 0.002978164 6 6 -0.000230646 -0.000822191 0.019888937 7 1 0.000280357 0.000248612 -0.000438197 8 1 0.000152464 -0.000179206 -0.001315685 9 1 -0.000336764 0.000375342 0.000628044 10 1 0.000446936 -0.000174440 0.000694529 11 1 -0.000421785 0.000147438 0.003934157 12 1 -0.000421785 0.000147438 -0.003934157 13 1 0.000446936 -0.000174440 -0.000694529 14 1 -0.000336764 0.000375342 -0.000628044 15 1 0.000152464 -0.000179206 0.001315685 16 1 0.000280357 0.000248612 0.000438197 ------------------------------------------------------------------- Cartesian Forces: Max 0.025321386 RMS 0.006670274 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003028 at pt 28 Maximum DWI gradient std dev = 0.003932308 at pt 36 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 = 0.29037 NET REACTION COORDINATE UP TO THIS POINT = 2.90494 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.721223 1.011656 0.833900 2 6 0 0.387573 0.156364 1.373629 3 6 0 0.361203 -1.156864 1.294514 4 6 0 0.361203 -1.156864 -1.294514 5 6 0 0.387573 0.156364 -1.373629 6 6 0 -0.721223 1.011656 -0.833900 7 1 0 -1.685672 0.628402 1.142849 8 1 0 -0.638907 2.034454 1.175950 9 1 0 1.310074 0.653115 1.616529 10 1 0 -0.538526 -1.686024 1.051336 11 1 0 1.224953 -1.762786 1.491446 12 1 0 1.224953 -1.762786 -1.491446 13 1 0 -0.538526 -1.686024 -1.051336 14 1 0 1.310074 0.653115 -1.616529 15 1 0 -0.638907 2.034454 -1.175950 16 1 0 -1.685672 0.628402 -1.142849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500754 0.000000 3 C 2.467041 1.315873 0.000000 4 C 3.225565 2.973928 2.589028 0.000000 5 C 2.614218 2.747258 2.973928 1.315873 0.000000 6 C 1.667799 2.614218 3.225565 2.467041 1.500754 7 H 1.082819 2.138790 2.720271 3.649330 3.294514 8 H 1.081614 2.149410 3.346459 4.157875 3.328849 9 H 2.206179 1.075533 2.068834 3.556761 3.168408 10 H 2.712589 2.087085 1.071755 2.567594 3.183160 11 H 3.452173 2.097194 1.073307 2.979057 3.548661 12 H 4.110032 3.548661 2.979057 1.073307 2.097194 13 H 3.296206 3.183160 2.567594 1.071755 2.087085 14 H 3.203017 3.168408 3.556761 2.068834 1.075533 15 H 2.256631 3.328849 4.157875 3.346459 2.149410 16 H 2.232618 3.294514 3.649330 2.720271 2.138790 6 7 8 9 10 6 C 0.000000 7 H 2.232618 0.000000 8 H 2.256631 1.753224 0.000000 9 H 3.203017 3.033064 2.429142 0.000000 10 H 3.296206 2.584741 3.723918 3.034524 0.000000 11 H 4.110032 3.782994 4.241762 2.420634 1.819188 12 H 3.452173 4.596632 5.000801 3.937427 3.095398 13 H 2.712589 3.389242 4.337377 4.000799 2.102673 14 H 2.206179 4.072993 3.674855 3.233057 4.000799 15 H 1.081614 2.906807 2.351899 3.674855 4.337377 16 H 1.082819 2.285698 2.906807 4.072993 3.389242 11 12 13 14 15 11 H 0.000000 12 H 2.982892 0.000000 13 H 3.095398 1.819188 0.000000 14 H 3.937427 2.420634 3.034524 0.000000 15 H 5.000801 4.241762 3.723918 2.429142 0.000000 16 H 4.596632 3.782994 2.584741 3.033064 1.753224 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.5082714 3.7050758 2.3519052 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7415034802 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.45D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000032 0.000141 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000026 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724625. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.654616271 A.U. after 11 cycles NFock= 11 Conv=0.23D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700904. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.66D-02 5.26D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.24D-03 1.28D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.37D-05 6.96D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.27D-07 4.61D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.51D-10 3.60D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.09D-12 2.64D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.28D-14 1.59D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000218494 -0.001059913 -0.013840241 2 6 0.000724210 0.000656330 -0.002164643 3 6 -0.000942028 0.000029025 0.023159349 4 6 -0.000942028 0.000029025 -0.023159349 5 6 0.000724210 0.000656330 0.002164643 6 6 0.000218493 -0.001059913 0.013840241 7 1 0.000227133 0.000146674 -0.000342551 8 1 0.000153603 -0.000163571 -0.000937564 9 1 -0.000320582 0.000356469 0.000540469 10 1 0.000407153 -0.000233629 0.000862496 11 1 -0.000467981 0.000268614 0.003775144 12 1 -0.000467981 0.000268614 -0.003775144 13 1 0.000407153 -0.000233629 -0.000862496 14 1 -0.000320582 0.000356469 -0.000540469 15 1 0.000153603 -0.000163571 0.000937564 16 1 0.000227133 0.000146674 0.000342551 ------------------------------------------------------------------- Cartesian Forces: Max 0.023159349 RMS 0.005600435 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001971 at pt 33 Maximum DWI gradient std dev = 0.004627598 at pt 36 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 = 0.29024 NET REACTION COORDINATE UP TO THIS POINT = 3.19518 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.720813 1.010449 0.821474 2 6 0 0.388254 0.157129 1.371815 3 6 0 0.360100 -1.156692 1.318904 4 6 0 0.360100 -1.156692 -1.318904 5 6 0 0.388254 0.157129 -1.371815 6 6 0 -0.720813 1.010449 -0.821474 7 1 0 -1.683413 0.629524 1.139362 8 1 0 -0.637018 2.032521 1.166021 9 1 0 1.306481 0.657545 1.623150 10 1 0 -0.534249 -1.689466 1.063191 11 1 0 1.220272 -1.759734 1.539453 12 1 0 1.220272 -1.759734 -1.539453 13 1 0 -0.534249 -1.689466 -1.063191 14 1 0 1.306481 0.657545 -1.623150 15 1 0 -0.637018 2.032521 -1.166021 16 1 0 -1.683413 0.629524 -1.139362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503682 0.000000 3 C 2.472309 1.315187 0.000000 4 C 3.232041 2.994475 2.637807 0.000000 5 C 2.601672 2.743629 2.994475 1.315187 0.000000 6 C 1.642947 2.601672 3.232041 2.472309 1.503682 7 H 1.082938 2.137521 2.720064 3.661910 3.289524 8 H 1.081834 2.147239 3.344952 4.164154 3.317965 9 H 2.208426 1.075512 2.068734 3.583681 3.172281 10 H 2.717126 2.087145 1.071960 2.599631 3.192206 11 H 3.457921 2.096358 1.073404 3.045284 3.583587 12 H 4.125009 3.583587 3.045284 1.073404 2.096358 13 H 3.297925 3.192206 2.599631 1.071960 2.087145 14 H 3.195410 3.172281 3.583681 2.068734 1.075512 15 H 2.236467 3.317965 4.164154 3.344952 2.147239 16 H 2.217336 3.289524 3.661910 2.720064 2.137521 6 7 8 9 10 6 C 0.000000 7 H 2.217336 0.000000 8 H 2.236467 1.750443 0.000000 9 H 3.195410 3.028911 2.424194 0.000000 10 H 3.297925 2.589227 3.724826 3.034848 0.000000 11 H 4.125009 3.781536 4.239125 2.420263 1.819370 12 H 3.457921 4.616924 5.015009 3.981548 3.139591 13 H 2.717126 3.398460 4.339716 4.014122 2.126382 14 H 2.208426 4.070838 3.667045 3.246300 4.014122 15 H 1.081834 2.894500 2.332041 3.667045 4.339716 16 H 1.082938 2.278723 2.894500 4.070838 3.398460 11 12 13 14 15 11 H 0.000000 12 H 3.078905 0.000000 13 H 3.139591 1.819370 0.000000 14 H 3.981548 2.420263 3.034848 0.000000 15 H 5.015009 4.239125 3.724826 2.424194 0.000000 16 H 4.616924 3.781536 2.589227 3.028911 1.750443 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.5144729 3.6717745 2.3400318 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.5872167150 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.43D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000006 0.000133 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000046 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724597. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.657983237 A.U. after 10 cycles NFock= 10 Conv=0.98D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700866. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.66D-02 5.20D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.27D-03 1.30D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.41D-05 6.73D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.27D-07 4.76D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.61D-10 3.53D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.17D-12 2.53D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-14 1.58D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000459408 -0.001145444 -0.008695067 2 6 0.000587871 0.000532276 -0.001093440 3 6 -0.000940910 0.000278976 0.020946670 4 6 -0.000940910 0.000278976 -0.020946670 5 6 0.000587871 0.000532276 0.001093440 6 6 0.000459408 -0.001145444 0.008695067 7 1 0.000174938 0.000054379 -0.000221228 8 1 0.000132552 -0.000144073 -0.000590156 9 1 -0.000270508 0.000314326 0.000450734 10 1 0.000346744 -0.000254126 0.000989499 11 1 -0.000490095 0.000363686 0.003455678 12 1 -0.000490095 0.000363686 -0.003455678 13 1 0.000346744 -0.000254126 -0.000989499 14 1 -0.000270508 0.000314326 -0.000450734 15 1 0.000132552 -0.000144073 0.000590156 16 1 0.000174938 0.000054379 0.000221228 ------------------------------------------------------------------- Cartesian Forces: Max 0.020946670 RMS 0.004712573 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000889 at pt 26 Maximum DWI gradient std dev = 0.005437251 at pt 36 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 = 0.29016 NET REACTION COORDINATE UP TO THIS POINT = 3.48534 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.720143 1.008990 0.812757 2 6 0 0.388938 0.157876 1.371126 3 6 0 0.358798 -1.156227 1.344429 4 6 0 0.358798 -1.156227 -1.344429 5 6 0 0.388938 0.157876 -1.371126 6 6 0 -0.720143 1.008990 -0.812757 7 1 0 -1.681326 0.629654 1.136961 8 1 0 -0.635275 2.030533 1.159122 9 1 0 1.303180 0.661948 1.629525 10 1 0 -0.530208 -1.693454 1.078575 11 1 0 1.215077 -1.755347 1.589721 12 1 0 1.215077 -1.755347 -1.589721 13 1 0 -0.530208 -1.693454 -1.078575 14 1 0 1.303180 0.661948 -1.629525 15 1 0 -0.635275 2.030533 -1.159122 16 1 0 -1.681326 0.629654 -1.136961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505401 0.000000 3 C 2.476884 1.314720 0.000000 4 C 3.241254 3.016955 2.688859 0.000000 5 C 2.593029 2.742253 3.016955 1.314720 0.000000 6 C 1.625514 2.593029 3.241254 2.476884 1.505401 7 H 1.082994 2.136212 2.719286 3.675429 3.286194 8 H 1.081999 2.144948 3.343346 4.172696 3.310289 9 H 2.209385 1.075499 2.068550 3.611374 3.177080 10 H 2.722120 2.087543 1.072204 2.636266 3.205197 11 H 3.462702 2.095402 1.073464 3.114706 3.620710 12 H 4.142285 3.620710 3.114706 1.073464 2.095402 13 H 3.304000 3.205197 2.636266 1.072204 2.087543 14 H 3.190457 3.177080 3.611374 2.068550 1.075499 15 H 2.222400 3.310289 4.172696 3.343346 2.144948 16 H 2.206619 3.286194 3.675429 2.719286 2.136212 6 7 8 9 10 6 C 0.000000 7 H 2.206619 0.000000 8 H 2.222400 1.748478 0.000000 9 H 3.190457 3.025051 2.419072 0.000000 10 H 3.304000 2.593320 3.726339 3.035255 0.000000 11 H 4.142285 3.779201 4.235812 2.419228 1.819647 12 H 3.462702 4.638121 5.031185 4.026738 3.188989 13 H 2.722120 3.410353 4.345850 4.030265 2.157151 14 H 2.209385 4.069615 3.661582 3.259050 4.030265 15 H 1.081999 2.885946 2.318245 3.661582 4.345850 16 H 1.082994 2.273923 2.885946 4.069615 3.410353 11 12 13 14 15 11 H 0.000000 12 H 3.179442 0.000000 13 H 3.188989 1.819647 0.000000 14 H 4.026738 2.419228 3.035255 0.000000 15 H 5.031185 4.235812 3.726339 2.419072 0.000000 16 H 4.638121 3.779201 2.593320 3.025051 1.748478 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.5226365 3.6288354 2.3247259 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.3298467313 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.43D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000026 0.000122 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000063 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724489. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.660877408 A.U. after 10 cycles NFock= 10 Conv=0.92D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700738. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.66D-02 5.12D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.28D-03 1.31D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.43D-05 6.49D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.27D-07 4.90D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.67D-10 3.44D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.21D-12 2.42D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.36D-14 1.52D-08. InvSVY: IOpt=1 It= 1 EMax= 2.50D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000546915 -0.001142524 -0.005033301 2 6 0.000543431 0.000378043 0.000021221 3 6 -0.000908035 0.000470101 0.018764475 4 6 -0.000908035 0.000470101 -0.018764475 5 6 0.000543431 0.000378043 -0.000021221 6 6 0.000546915 -0.001142524 0.005033301 7 1 0.000132103 -0.000016875 -0.000122390 8 1 0.000096089 -0.000124130 -0.000334835 9 1 -0.000201707 0.000263294 0.000368977 10 1 0.000269713 -0.000239249 0.001071223 11 1 -0.000478508 0.000411341 0.003035557 12 1 -0.000478508 0.000411341 -0.003035557 13 1 0.000269713 -0.000239249 -0.001071223 14 1 -0.000201707 0.000263294 -0.000368977 15 1 0.000096089 -0.000124131 0.000334835 16 1 0.000132103 -0.000016875 0.000122390 ------------------------------------------------------------------- Cartesian Forces: Max 0.018764475 RMS 0.004040597 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000173 at pt 21 Maximum DWI gradient std dev = 0.006145552 at pt 36 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 = 0.29023 NET REACTION COORDINATE UP TO THIS POINT = 3.77557 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.719313 1.007326 0.807069 2 6 0 0.389698 0.158559 1.371860 3 6 0 0.357334 -1.155471 1.370642 4 6 0 0.357334 -1.155471 -1.370642 5 6 0 0.389698 0.158559 -1.371860 6 6 0 -0.719313 1.007326 -0.807069 7 1 0 -1.679417 0.628824 1.135509 8 1 0 -0.633959 2.028527 1.154738 9 1 0 1.300508 0.666119 1.635497 10 1 0 -0.526802 -1.697508 1.097328 11 1 0 1.209625 -1.749959 1.639989 12 1 0 1.209625 -1.749959 -1.639989 13 1 0 -0.526802 -1.697508 -1.097328 14 1 0 1.300508 0.666119 -1.635497 15 1 0 -0.633959 2.028527 -1.154738 16 1 0 -1.679417 0.628824 -1.135509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506419 0.000000 3 C 2.480820 1.314429 0.000000 4 C 3.252581 3.041223 2.741283 0.000000 5 C 2.588058 2.743721 3.041223 1.314429 0.000000 6 C 1.614139 2.588058 3.252581 2.480820 1.506419 7 H 1.083021 2.135005 2.717968 3.689560 3.284705 8 H 1.082133 2.142848 3.341724 4.183067 3.305806 9 H 2.209613 1.075498 2.068312 3.639318 3.182985 10 H 2.727166 2.088139 1.072474 2.677008 3.222087 11 H 3.466580 2.094425 1.073482 3.184919 3.658683 12 H 4.160711 3.658683 3.184919 1.073482 2.094425 13 H 3.313595 3.222087 2.677008 1.072474 2.088139 14 H 3.187825 3.182985 3.639318 2.068312 1.075498 15 H 2.213329 3.305806 4.183067 3.341724 2.142848 16 H 2.199698 3.284705 3.689560 2.717968 2.135005 6 7 8 9 10 6 C 0.000000 7 H 2.199698 0.000000 8 H 2.213329 1.747146 0.000000 9 H 3.187825 3.021809 2.414425 0.000000 10 H 3.313595 2.596498 3.728018 3.035691 0.000000 11 H 4.160711 3.776198 4.232166 2.417791 1.820002 12 H 3.466580 4.659244 5.048392 4.071179 3.242041 13 H 2.727166 3.424310 4.355068 4.048966 2.194655 14 H 2.209613 4.069375 3.658378 3.270995 4.048966 15 H 1.082133 2.880518 2.309476 3.658378 4.355068 16 H 1.083021 2.271018 2.880518 4.069375 3.424310 11 12 13 14 15 11 H 0.000000 12 H 3.279977 0.000000 13 H 3.242041 1.820002 0.000000 14 H 4.071179 2.417791 3.035691 0.000000 15 H 5.048392 4.232166 3.728018 2.414425 0.000000 16 H 4.659244 3.776198 2.596498 3.021809 1.747146 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.5323261 3.5782711 2.3066138 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.9795752920 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.45D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000062 0.000111 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000074 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724457. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.663391502 A.U. after 10 cycles NFock= 10 Conv=0.85D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700692. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.65D-02 5.03D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.29D-03 1.31D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.44D-05 6.25D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.26D-07 5.02D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.71D-10 3.34D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.23D-12 2.31D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.38D-14 1.45D-08. InvSVY: IOpt=1 It= 1 EMax= 5.27D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000559517 -0.001120307 -0.002810918 2 6 0.000531378 0.000254737 0.000955228 3 6 -0.000867018 0.000611500 0.016685122 4 6 -0.000867018 0.000611500 -0.016685122 5 6 0.000531378 0.000254737 -0.000955228 6 6 0.000559516 -0.001120307 0.002810918 7 1 0.000102161 -0.000064644 -0.000064630 8 1 0.000056131 -0.000107929 -0.000181401 9 1 -0.000133411 0.000215730 0.000298808 10 1 0.000187506 -0.000200281 0.001106529 11 1 -0.000436264 0.000411194 0.002590386 12 1 -0.000436264 0.000411194 -0.002590386 13 1 0.000187506 -0.000200281 -0.001106529 14 1 -0.000133411 0.000215730 -0.000298808 15 1 0.000056131 -0.000107929 0.000181401 16 1 0.000102161 -0.000064644 0.000064630 ------------------------------------------------------------------- Cartesian Forces: Max 0.016685122 RMS 0.003528676 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000310 at pt 71 Maximum DWI gradient std dev = 0.006520465 at pt 71 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 = 0.29037 NET REACTION COORDINATE UP TO THIS POINT = 4.06594 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.718369 1.005445 0.803426 2 6 0 0.390560 0.159188 1.374021 3 6 0 0.355729 -1.154426 1.397194 4 6 0 0.355729 -1.154426 -1.397194 5 6 0 0.390560 0.159188 -1.374021 6 6 0 -0.718369 1.005445 -0.803426 7 1 0 -1.677635 0.627149 1.134603 8 1 0 -0.633212 2.026485 1.151985 9 1 0 1.298602 0.670000 1.640962 10 1 0 -0.524326 -1.701204 1.119090 11 1 0 1.204130 -1.743970 1.688742 12 1 0 1.204130 -1.743970 -1.688742 13 1 0 -0.524326 -1.701204 -1.119090 14 1 0 1.298602 0.670000 -1.640962 15 1 0 -0.633212 2.026485 -1.151985 16 1 0 -1.677635 0.627149 -1.134603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507134 0.000000 3 C 2.484208 1.314280 0.000000 4 C 3.265188 3.066989 2.794388 0.000000 5 C 2.585952 2.748041 3.066989 1.314280 0.000000 6 C 1.606852 2.585952 3.265188 2.484208 1.507134 7 H 1.083041 2.133949 2.716161 3.703859 3.284754 8 H 1.082251 2.141076 3.340108 4.194581 3.303878 9 H 2.209561 1.075512 2.068082 3.667142 3.189920 10 H 2.731894 2.088795 1.072756 2.721240 3.242480 11 H 3.469736 2.093551 1.073474 3.254282 3.696542 12 H 4.179257 3.696542 3.254282 1.073474 2.093551 13 H 3.325608 3.242480 2.721240 1.072756 2.088795 14 H 3.186805 3.189920 3.667142 2.068082 1.075512 15 H 2.207579 3.303878 4.194581 3.340108 2.141076 16 H 2.195280 3.284754 3.703859 2.716161 2.133949 6 7 8 9 10 6 C 0.000000 7 H 2.195280 0.000000 8 H 2.207579 1.746214 0.000000 9 H 3.186805 3.019308 2.410613 0.000000 10 H 3.325608 2.598382 3.729424 3.036120 0.000000 11 H 4.179257 3.772776 4.228506 2.416290 1.820410 12 H 3.469736 4.679535 5.065756 4.113770 3.297471 13 H 2.731894 3.439546 4.366383 4.069836 2.238181 14 H 2.209561 4.069838 3.656844 3.281924 4.069836 15 H 1.082251 2.877055 2.303970 3.656844 4.366383 16 H 1.083041 2.269206 2.877055 4.069838 3.439546 11 12 13 14 15 11 H 0.000000 12 H 3.377485 0.000000 13 H 3.297471 1.820410 0.000000 14 H 4.113770 2.416290 3.036120 0.000000 15 H 5.065756 4.228506 3.729424 2.410613 0.000000 16 H 4.679535 3.772776 2.598382 3.019308 1.746214 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.5433735 3.5226583 2.2866090 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5623805054 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.48D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000098 0.000102 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000079 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724401. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.665592265 A.U. after 10 cycles NFock= 10 Conv=0.78D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700616. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.64D-02 4.96D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.29D-03 1.32D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.44D-05 6.08D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.25D-07 5.12D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.74D-10 3.39D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.23D-12 2.36D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.39D-14 1.39D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 289 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000550005 -0.001112066 -0.001593330 2 6 0.000520420 0.000176513 0.001587340 3 6 -0.000831602 0.000720247 0.014753959 4 6 -0.000831602 0.000720247 -0.014753959 5 6 0.000520420 0.000176513 -0.001587340 6 6 0.000550005 -0.001112066 0.001593330 7 1 0.000083082 -0.000094274 -0.000039494 8 1 0.000021939 -0.000096980 -0.000102319 9 1 -0.000077091 0.000176419 0.000237244 10 1 0.000111834 -0.000150982 0.001101784 11 1 -0.000378587 0.000381125 0.002176358 12 1 -0.000378587 0.000381125 -0.002176358 13 1 0.000111834 -0.000150982 -0.001101784 14 1 -0.000077091 0.000176419 -0.000237244 15 1 0.000021939 -0.000096980 0.000102319 16 1 0.000083082 -0.000094274 0.000039494 ------------------------------------------------------------------- Cartesian Forces: Max 0.014753959 RMS 0.003110430 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000457 at pt 69 Maximum DWI gradient std dev = 0.006500549 at pt 71 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 = 0.29047 NET REACTION COORDINATE UP TO THIS POINT = 4.35641 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.717321 1.003304 0.801022 2 6 0 0.391532 0.159794 1.377387 3 6 0 0.353983 -1.153084 1.423883 4 6 0 0.353983 -1.153084 -1.423883 5 6 0 0.391532 0.159794 -1.377387 6 6 0 -0.717321 1.003304 -0.801022 7 1 0 -1.675909 0.624726 1.133893 8 1 0 -0.633044 2.024349 1.150117 9 1 0 1.297474 0.673619 1.645781 10 1 0 -0.522933 -1.704261 1.143481 11 1 0 1.198713 -1.737665 1.735337 12 1 0 1.198713 -1.737665 -1.735337 13 1 0 -0.522933 -1.704261 -1.143481 14 1 0 1.297474 0.673619 -1.645781 15 1 0 -0.633044 2.024349 -1.150117 16 1 0 -1.675909 0.624726 -1.133893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507733 0.000000 3 C 2.487097 1.314237 0.000000 4 C 3.278398 3.093892 2.847765 0.000000 5 C 2.585832 2.754774 3.093892 1.314237 0.000000 6 C 1.602043 2.585832 3.278398 2.487097 1.507733 7 H 1.083059 2.133017 2.713883 3.717968 3.285879 8 H 1.082360 2.139620 3.338450 4.206635 3.303725 9 H 2.209458 1.075539 2.067912 3.694571 3.197545 10 H 2.736051 2.089416 1.073035 2.768417 3.265842 11 H 3.472325 2.092850 1.073457 3.322044 3.733757 12 H 4.197286 3.733757 3.322044 1.073457 2.092850 13 H 3.339130 3.265842 2.768417 1.073035 2.089416 14 H 3.186680 3.197545 3.694571 2.067912 1.075539 15 H 2.203764 3.303725 4.206635 3.338450 2.139620 16 H 2.192284 3.285879 3.717968 2.713883 2.133017 6 7 8 9 10 6 C 0.000000 7 H 2.192284 0.000000 8 H 2.203764 1.745502 0.000000 9 H 3.186680 3.017520 2.407707 0.000000 10 H 3.339130 2.598774 3.730242 3.036528 0.000000 11 H 4.197286 3.769095 4.224993 2.414967 1.820845 12 H 3.472325 4.698598 5.082709 4.154035 3.354516 13 H 2.736051 3.455426 4.378956 4.092454 2.286962 14 H 2.209458 4.070625 3.656284 3.291562 4.092454 15 H 1.082360 2.874581 2.300234 3.656284 4.378956 16 H 1.083059 2.267786 2.874581 4.070625 3.455426 11 12 13 14 15 11 H 0.000000 12 H 3.470675 0.000000 13 H 3.354516 1.820845 0.000000 14 H 4.154035 2.414967 3.036528 0.000000 15 H 5.082709 4.224993 3.730242 2.407707 0.000000 16 H 4.698598 3.769095 2.598774 3.017520 1.745502 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.5558542 3.4642122 2.2655557 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.1059365843 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.53D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000134 0.000096 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000079 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724371. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.667525016 A.U. after 10 cycles NFock= 10 Conv=0.71D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700574. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.64D-02 4.89D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.29D-03 1.33D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.43D-05 5.99D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.24D-07 5.20D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.75D-10 3.40D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.23D-12 2.44D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.39D-14 1.34D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 289 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000533118 -0.001114243 -0.000947059 2 6 0.000506810 0.000129124 0.001910940 3 6 -0.000802980 0.000805041 0.012994035 4 6 -0.000802980 0.000805041 -0.012994035 5 6 0.000506810 0.000129124 -0.001910940 6 6 0.000533118 -0.001114243 0.000947059 7 1 0.000071152 -0.000112346 -0.000031133 8 1 -0.000003367 -0.000090314 -0.000064597 9 1 -0.000034119 0.000144311 0.000179296 10 1 0.000049144 -0.000101648 0.001068411 11 1 -0.000319758 0.000340076 0.001818358 12 1 -0.000319758 0.000340076 -0.001818358 13 1 0.000049144 -0.000101648 -0.001068411 14 1 -0.000034119 0.000144311 -0.000179296 15 1 -0.000003367 -0.000090314 0.000064597 16 1 0.000071152 -0.000112346 0.000031133 ------------------------------------------------------------------- Cartesian Forces: Max 0.012994035 RMS 0.002748101 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000505 at pt 69 Maximum DWI gradient std dev = 0.006260786 at pt 71 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 = 0.29053 NET REACTION COORDINATE UP TO THIS POINT = 4.64694 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.716176 1.000864 0.799349 2 6 0 0.392622 0.160398 1.381631 3 6 0 0.352086 -1.151430 1.450602 4 6 0 0.352086 -1.151430 -1.450602 5 6 0 0.392622 0.160398 -1.381631 6 6 0 -0.716176 1.000864 -0.799349 7 1 0 -1.674180 0.621606 1.133192 8 1 0 -0.633405 2.022060 1.148685 9 1 0 1.297113 0.677002 1.649721 10 1 0 -0.522676 -1.706537 1.170197 11 1 0 1.193428 -1.731195 1.779671 12 1 0 1.193428 -1.731195 -1.779671 13 1 0 -0.522676 -1.706537 -1.170197 14 1 0 1.297113 0.677002 -1.649721 15 1 0 -0.633405 2.022060 -1.148685 16 1 0 -1.674180 0.621606 -1.133192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508267 0.000000 3 C 2.489515 1.314266 0.000000 4 C 3.291783 3.121550 2.901203 0.000000 5 C 2.586984 2.763261 3.121550 1.314266 0.000000 6 C 1.598697 2.586984 3.291783 2.489515 1.508267 7 H 1.083078 2.132160 2.711118 3.731675 3.287661 8 H 1.082464 2.138406 3.336673 4.218830 3.304696 9 H 2.209378 1.075572 2.067822 3.721323 3.205320 10 H 2.739524 2.089957 1.073303 2.818144 3.291662 11 H 3.474445 2.092331 1.073438 3.388015 3.770045 12 H 4.214508 3.770045 3.388015 1.073438 2.092331 13 H 3.353591 3.291662 2.818144 1.073303 2.089957 14 H 3.186874 3.205320 3.721323 2.067822 1.075572 15 H 2.201028 3.304696 4.218830 3.336673 2.138406 16 H 2.190050 3.287661 3.731675 2.711118 2.132160 6 7 8 9 10 6 C 0.000000 7 H 2.190050 0.000000 8 H 2.201028 1.744914 0.000000 9 H 3.186874 3.016364 2.405643 0.000000 10 H 3.353591 2.597610 3.730303 3.036911 0.000000 11 H 4.214508 3.765207 4.221657 2.413928 1.821285 12 H 3.474445 4.716314 5.098971 4.191765 3.412821 13 H 2.739524 3.471572 4.392256 4.116409 2.340394 14 H 2.209378 4.071395 3.656112 3.299442 4.116409 15 H 1.082464 2.872533 2.297369 3.656112 4.392256 16 H 1.083078 2.266384 2.872533 4.071395 3.471572 11 12 13 14 15 11 H 0.000000 12 H 3.559343 0.000000 13 H 3.412821 1.821285 0.000000 14 H 4.191765 2.413928 3.036911 0.000000 15 H 5.098971 4.221657 3.730303 2.405643 0.000000 16 H 4.716314 3.765207 2.597610 3.016364 1.744914 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.5698887 3.4045560 2.2440962 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.6321887028 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.58D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000165 0.000090 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000076 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724227. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.669223773 A.U. after 10 cycles NFock= 10 Conv=0.53D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700376. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.63D-02 4.82D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.28D-03 1.33D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.43D-05 6.12D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.23D-07 5.27D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.75D-10 3.40D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.23D-12 2.50D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.38D-14 1.38D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000505501 -0.001110739 -0.000593863 2 6 0.000495994 0.000093813 0.001982850 3 6 -0.000776843 0.000867980 0.011414089 4 6 -0.000776843 0.000867980 -0.011414089 5 6 0.000495994 0.000093813 -0.001982850 6 6 0.000505501 -0.001110739 0.000593863 7 1 0.000063292 -0.000123187 -0.000028498 8 1 -0.000020738 -0.000086121 -0.000045899 9 1 -0.000001317 0.000116614 0.000121302 10 1 0.000000706 -0.000057378 0.001018544 11 1 -0.000266593 0.000299018 0.001518970 12 1 -0.000266593 0.000299018 -0.001518970 13 1 0.000000706 -0.000057378 -0.001018544 14 1 -0.000001317 0.000116614 -0.000121302 15 1 -0.000020738 -0.000086121 0.000045899 16 1 0.000063292 -0.000123187 0.000028498 ------------------------------------------------------------------- Cartesian Forces: Max 0.011414089 RMS 0.002425846 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000510 at pt 69 Maximum DWI gradient std dev = 0.006008585 at pt 71 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 = 0.29056 NET REACTION COORDINATE UP TO THIS POINT = 4.93750 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.714962 0.998116 0.798124 2 6 0 0.393854 0.161003 1.386394 3 6 0 0.350029 -1.149456 1.477301 4 6 0 0.350029 -1.149456 -1.477301 5 6 0 0.393854 0.161003 -1.386394 6 6 0 -0.714962 0.998116 -0.798124 7 1 0 -1.672408 0.617816 1.132442 8 1 0 -0.634237 2.019576 1.147476 9 1 0 1.297547 0.680133 1.652434 10 1 0 -0.523564 -1.707968 1.199067 11 1 0 1.188302 -1.724615 1.821860 12 1 0 1.188302 -1.724615 -1.821860 13 1 0 -0.523564 -1.707968 -1.199067 14 1 0 1.297547 0.680133 -1.652434 15 1 0 -0.634237 2.019576 -1.147476 16 1 0 -1.672408 0.617816 -1.132442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508738 0.000000 3 C 2.491495 1.314339 0.000000 4 C 3.305121 3.149598 2.954601 0.000000 5 C 2.588889 2.772787 3.149598 1.314339 0.000000 6 C 1.596248 2.588889 3.305121 2.491495 1.508738 7 H 1.083098 2.131340 2.707846 3.744898 3.289780 8 H 1.082563 2.137368 3.334715 4.230957 3.306321 9 H 2.209332 1.075609 2.067815 3.747056 3.212574 10 H 2.742312 2.090406 1.073553 2.870199 3.319535 11 H 3.476164 2.091969 1.073421 3.452242 3.805207 12 H 4.230839 3.805207 3.452242 1.073421 2.091969 13 H 3.368723 3.319535 2.870199 1.073553 2.090406 14 H 3.186933 3.212574 3.747056 2.067815 1.075609 15 H 2.198922 3.306321 4.230957 3.334715 2.137368 16 H 2.188246 3.289780 3.744898 2.707846 2.131340 6 7 8 9 10 6 C 0.000000 7 H 2.188246 0.000000 8 H 2.198922 1.744407 0.000000 9 H 3.186933 3.015777 2.404346 0.000000 10 H 3.368723 2.594909 3.729543 3.037271 0.000000 11 H 4.230839 3.761110 4.218461 2.413184 1.821712 12 H 3.476164 4.732711 5.114448 4.226757 3.472286 13 H 2.742312 3.487843 4.406029 4.141320 2.398134 14 H 2.209332 4.071862 3.655871 3.304868 4.141320 15 H 1.082563 2.870672 2.294953 3.655871 4.406029 16 H 1.083098 2.264885 2.870672 4.071862 3.487843 11 12 13 14 15 11 H 0.000000 12 H 3.643721 0.000000 13 H 3.472286 1.821712 0.000000 14 H 4.226757 2.413184 3.037271 0.000000 15 H 5.114448 4.218461 3.729543 2.404346 0.000000 16 H 4.732711 3.761110 2.594909 3.015777 1.744407 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.5855121 3.3448229 2.2226805 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.1562569080 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.64D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000190 0.000084 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000072 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724227. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.670716849 A.U. after 10 cycles NFock= 10 Conv=0.54D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700376. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.62D-02 4.83D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.27D-03 1.34D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.42D-05 6.24D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.22D-07 5.32D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.74D-10 3.39D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.23D-12 2.55D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.38D-14 1.41D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 289 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000463526 -0.001090736 -0.000389031 2 6 0.000491020 0.000057853 0.001876243 3 6 -0.000749203 0.000911097 0.010012504 4 6 -0.000749203 0.000911097 -0.010012504 5 6 0.000491020 0.000057853 -0.001876243 6 6 0.000463527 -0.001090736 0.000389031 7 1 0.000057468 -0.000128981 -0.000026616 8 1 -0.000032178 -0.000082903 -0.000034935 9 1 0.000024405 0.000090936 0.000061786 10 1 -0.000034848 -0.000019284 0.000962190 11 1 -0.000220190 0.000262019 0.001270894 12 1 -0.000220190 0.000262019 -0.001270894 13 1 -0.000034848 -0.000019284 -0.000962190 14 1 0.000024405 0.000090936 -0.000061786 15 1 -0.000032178 -0.000082903 0.000034935 16 1 0.000057468 -0.000128981 0.000026616 ------------------------------------------------------------------- Cartesian Forces: Max 0.010012504 RMS 0.002137604 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000493 at pt 68 Maximum DWI gradient std dev = 0.005876521 at pt 71 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 = 0.29057 NET REACTION COORDINATE UP TO THIS POINT = 5.22807 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.713718 0.995072 0.797191 2 6 0 0.395257 0.161592 1.391328 3 6 0 0.347809 -1.147152 1.503958 4 6 0 0.347809 -1.147152 -1.503958 5 6 0 0.395257 0.161592 -1.391328 6 6 0 -0.713718 0.995072 -0.797191 7 1 0 -1.670578 0.613376 1.131657 8 1 0 -0.635491 2.016872 1.146416 9 1 0 1.298850 0.682956 1.653474 10 1 0 -0.525601 -1.708525 1.230055 11 1 0 1.183378 -1.717938 1.862041 12 1 0 1.183378 -1.717938 -1.862041 13 1 0 -0.525601 -1.708525 -1.230055 14 1 0 1.298850 0.682956 -1.653474 15 1 0 -0.635491 2.016872 -1.146416 16 1 0 -1.670578 0.613376 -1.131657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509143 0.000000 3 C 2.493087 1.314438 0.000000 4 C 3.318320 3.177695 3.007916 0.000000 5 C 2.591164 2.782657 3.177695 1.314438 0.000000 6 C 1.594382 2.591164 3.318320 2.493087 1.509143 7 H 1.083116 2.130542 2.704062 3.757633 3.291995 8 H 1.082660 2.136466 3.332531 4.242924 3.308270 9 H 2.209313 1.075649 2.067880 3.771360 3.218559 10 H 2.744485 2.090771 1.073782 2.924520 3.349174 11 H 3.477543 2.091732 1.073404 3.514815 3.839034 12 H 4.246282 3.839034 3.514815 1.073404 2.091732 13 H 3.384457 3.349174 2.924520 1.073782 2.090771 14 H 3.186472 3.218559 3.771360 2.067880 1.075649 15 H 2.197226 3.308270 4.242924 3.332531 2.136466 16 H 2.186716 3.291995 3.757633 2.704062 2.130542 6 7 8 9 10 6 C 0.000000 7 H 2.186716 0.000000 8 H 2.197226 1.743967 0.000000 9 H 3.186472 3.015731 2.403771 0.000000 10 H 3.384457 2.590729 3.727955 3.037612 0.000000 11 H 4.246282 3.756801 4.215354 2.412702 1.822115 12 H 3.477543 4.747875 5.129123 4.258694 3.532953 13 H 2.744485 3.504266 4.420212 4.166839 2.460111 14 H 2.209313 4.071768 3.655187 3.306948 4.166839 15 H 1.082660 2.868941 2.292832 3.655187 4.420212 16 H 1.083116 2.263314 2.868941 4.071768 3.504266 11 12 13 14 15 11 H 0.000000 12 H 3.724082 0.000000 13 H 3.532953 1.822115 0.000000 14 H 4.258694 2.412702 3.037612 0.000000 15 H 5.129123 4.215354 3.727955 2.403771 0.000000 16 H 4.747875 3.756801 2.590729 3.015731 1.743967 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.6026594 3.2858211 2.2016247 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.6881986657 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.70D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000208 0.000075 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000066 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724089. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.672029326 A.U. after 10 cycles NFock= 10 Conv=0.43D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700198. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.62D-02 4.86D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.26D-03 1.34D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.41D-05 6.42D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.21D-07 5.36D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.73D-10 3.38D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.23D-12 2.59D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.37D-14 1.44D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 289 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000408391 -0.001052446 -0.000263410 2 6 0.000491141 0.000015514 0.001657021 3 6 -0.000718462 0.000938602 0.008780540 4 6 -0.000718462 0.000938602 -0.008780540 5 6 0.000491141 0.000015514 -0.001657021 6 6 0.000408391 -0.001052446 0.000263410 7 1 0.000052544 -0.000130861 -0.000024006 8 1 -0.000039341 -0.000079817 -0.000027044 9 1 0.000044518 0.000065591 0.000001101 10 1 -0.000059363 0.000013711 0.000906190 11 1 -0.000179427 0.000229704 0.001064950 12 1 -0.000179427 0.000229704 -0.001064950 13 1 -0.000059363 0.000013711 -0.000906190 14 1 0.000044518 0.000065591 -0.000001101 15 1 -0.000039341 -0.000079817 0.000027044 16 1 0.000052544 -0.000130861 0.000024006 ------------------------------------------------------------------- Cartesian Forces: Max 0.008780540 RMS 0.001880884 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000464 at pt 68 Maximum DWI gradient std dev = 0.005956251 at pt 36 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 = 0.29057 NET REACTION COORDINATE UP TO THIS POINT = 5.51865 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.712496 0.991760 0.796457 2 6 0 0.396861 0.162133 1.396109 3 6 0 0.345431 -1.144512 1.530558 4 6 0 0.345431 -1.144512 -1.530558 5 6 0 0.396861 0.162133 -1.396109 6 6 0 -0.712496 0.991760 -0.796457 7 1 0 -1.668690 0.608314 1.130877 8 1 0 -0.637124 2.013940 1.145489 9 1 0 1.301118 0.685376 1.652333 10 1 0 -0.528796 -1.708177 1.263228 11 1 0 1.178720 -1.711160 1.900289 12 1 0 1.178720 -1.711160 -1.900289 13 1 0 -0.528796 -1.708177 -1.263228 14 1 0 1.301118 0.685376 -1.652333 15 1 0 -0.637124 2.013940 -1.145489 16 1 0 -1.668690 0.608314 -1.130877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509482 0.000000 3 C 2.494348 1.314550 0.000000 4 C 3.331346 3.205518 3.061117 0.000000 5 C 2.593511 2.792218 3.205518 1.314550 0.000000 6 C 1.592914 2.593511 3.331346 2.494348 1.509482 7 H 1.083132 2.129772 2.699783 3.769923 3.294122 8 H 1.082754 2.135679 3.330091 4.254699 3.310293 9 H 2.209307 1.075693 2.068008 3.793762 3.222494 10 H 2.746140 2.091066 1.073991 2.981147 3.380381 11 H 3.478638 2.091585 1.073388 3.575777 3.871275 12 H 4.260858 3.871275 3.575777 1.073388 2.091585 13 H 3.400840 3.380381 2.981147 1.073991 2.091066 14 H 3.185136 3.222494 3.793762 2.068008 1.075693 15 H 2.195834 3.310293 4.254699 3.330091 2.135679 16 H 2.185396 3.294122 3.769923 2.699783 2.129772 6 7 8 9 10 6 C 0.000000 7 H 2.185396 0.000000 8 H 2.195834 1.743596 0.000000 9 H 3.185136 3.016226 2.403905 0.000000 10 H 3.400840 2.585152 3.725554 3.037941 0.000000 11 H 4.260858 3.752293 4.212289 2.412435 1.822489 12 H 3.478638 4.761898 5.142998 4.287131 3.594922 13 H 2.746140 3.520970 4.434841 4.192634 2.526457 14 H 2.209307 4.070867 3.653721 3.304667 4.192634 15 H 1.082754 2.867361 2.290979 3.653721 4.434841 16 H 1.083132 2.261753 2.867361 4.070867 3.520970 11 12 13 14 15 11 H 0.000000 12 H 3.800579 0.000000 13 H 3.594922 1.822489 0.000000 14 H 4.287131 2.412435 3.037941 0.000000 15 H 5.142998 4.212289 3.725554 2.403905 0.000000 16 H 4.761898 3.752293 2.585152 3.016226 1.743596 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.6212064 3.2281638 2.1811675 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.2351296330 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.76D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000218 0.000065 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000058 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723973. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.673184260 A.U. after 9 cycles NFock= 9 Conv=0.89D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700038. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.61D-02 4.87D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.25D-03 1.34D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.40D-05 6.60D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.20D-07 5.39D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.71D-10 3.43D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.24D-12 2.61D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.37D-14 1.47D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 289 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000344539 -0.000999766 -0.000183567 2 6 0.000494169 -0.000034223 0.001377128 3 6 -0.000685053 0.000955682 0.007705858 4 6 -0.000685053 0.000955682 -0.007705858 5 6 0.000494169 -0.000034223 -0.001377128 6 6 0.000344539 -0.000999766 0.000183567 7 1 0.000048012 -0.000129660 -0.000020564 8 1 -0.000043379 -0.000076533 -0.000020585 9 1 0.000058998 0.000039379 -0.000059202 10 1 -0.000074089 0.000043578 0.000854375 11 1 -0.000143197 0.000201543 0.000893372 12 1 -0.000143197 0.000201543 -0.000893371 13 1 -0.000074089 0.000043578 -0.000854375 14 1 0.000058998 0.000039379 0.000059202 15 1 -0.000043379 -0.000076533 0.000020585 16 1 0.000048012 -0.000129660 0.000020564 ------------------------------------------------------------------- Cartesian Forces: Max 0.007705858 RMS 0.001654407 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000427 at pt 69 Maximum DWI gradient std dev = 0.006372079 at pt 72 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 = 0.29057 NET REACTION COORDINATE UP TO THIS POINT = 5.80921 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.711350 0.988216 0.795862 2 6 0 0.398690 0.162584 1.400441 3 6 0 0.342907 -1.141526 1.557073 4 6 0 0.342907 -1.141526 -1.557073 5 6 0 0.398690 0.162584 -1.400441 6 6 0 -0.711350 0.988216 -0.795862 7 1 0 -1.666762 0.602676 1.130152 8 1 0 -0.639088 2.010783 1.144707 9 1 0 1.304449 0.687262 1.648501 10 1 0 -0.533154 -1.706874 1.298692 11 1 0 1.174408 -1.704276 1.936608 12 1 0 1.174408 -1.704276 -1.936608 13 1 0 -0.533154 -1.706874 -1.298692 14 1 0 1.304449 0.687262 -1.648501 15 1 0 -0.639088 2.010783 -1.144707 16 1 0 -1.666762 0.602676 -1.130152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509759 0.000000 3 C 2.495336 1.314666 0.000000 4 C 3.344184 3.232755 3.114146 0.000000 5 C 2.595690 2.800882 3.232755 1.314666 0.000000 6 C 1.591725 2.595690 3.344184 2.495336 1.509759 7 H 1.083145 2.129044 2.695046 3.781823 3.296009 8 H 1.082847 2.134999 3.327373 4.266261 3.312190 9 H 2.209301 1.075742 2.068185 3.813756 3.223621 10 H 2.747382 2.091306 1.074180 3.040147 3.412994 11 H 3.479497 2.091502 1.073373 3.635091 3.901640 12 H 4.274575 3.901640 3.635091 1.073373 2.091502 13 H 3.417956 3.412994 3.040147 1.074180 2.091306 14 H 3.182598 3.223621 3.813756 2.068185 1.075742 15 H 2.194692 3.312190 4.266261 3.327373 2.134999 16 H 2.184259 3.296009 3.781823 2.695046 2.129044 6 7 8 9 10 6 C 0.000000 7 H 2.184259 0.000000 8 H 2.194692 1.743299 0.000000 9 H 3.182598 3.017273 2.404756 0.000000 10 H 3.417956 2.578274 3.722353 3.038263 0.000000 11 H 4.274575 3.747619 4.209221 2.412337 1.822831 12 H 3.479497 4.774860 5.156058 4.311539 3.658270 13 H 2.747382 3.538131 4.449988 4.218367 2.597384 14 H 2.209301 4.068927 3.651172 3.297002 4.218367 15 H 1.082847 2.865984 2.289414 3.651172 4.449988 16 H 1.083145 2.260304 2.865984 4.068927 3.538131 11 12 13 14 15 11 H 0.000000 12 H 3.873215 0.000000 13 H 3.658270 1.822831 0.000000 14 H 4.311539 2.412337 3.038263 0.000000 15 H 5.156058 4.209221 3.722353 2.404756 0.000000 16 H 4.774860 3.747619 2.578274 3.017273 1.743299 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.6410122 3.1723485 2.1615050 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.8026781881 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.82D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000220 0.000053 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000048 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723919. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.674203292 A.U. after 9 cycles NFock= 9 Conv=0.89D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699974. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.59D-02 4.85D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.24D-03 1.34D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.39D-05 6.75D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.20D-07 5.42D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.69D-10 3.61D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.24D-12 2.62D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.38D-14 1.49D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000277354 -0.000938456 -0.000132052 2 6 0.000498111 -0.000089947 0.001075452 3 6 -0.000650364 0.000966897 0.006775228 4 6 -0.000650364 0.000966897 -0.006775228 5 6 0.000498111 -0.000089947 -0.001075452 6 6 0.000277354 -0.000938455 0.000132052 7 1 0.000043739 -0.000126135 -0.000016574 8 1 -0.000045109 -0.000072979 -0.000015068 9 1 0.000066887 0.000011442 -0.000116960 10 1 -0.000079497 0.000072342 0.000808293 11 1 -0.000111122 0.000176835 0.000750352 12 1 -0.000111122 0.000176835 -0.000750352 13 1 -0.000079497 0.000072342 -0.000808293 14 1 0.000066887 0.000011442 0.000116960 15 1 -0.000045109 -0.000072979 0.000015068 16 1 0.000043739 -0.000126135 0.000016574 ------------------------------------------------------------------- Cartesian Forces: Max 0.006775228 RMS 0.001457237 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000387 at pt 69 Maximum DWI gradient std dev = 0.007340572 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29055 NET REACTION COORDINATE UP TO THIS POINT = 6.09977 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.710328 0.984479 0.795365 2 6 0 0.400755 0.162897 1.404069 3 6 0 0.340260 -1.138184 1.583451 4 6 0 0.340260 -1.138184 -1.583451 5 6 0 0.400755 0.162897 -1.404069 6 6 0 -0.710328 0.984479 -0.795365 7 1 0 -1.664816 0.596523 1.129532 8 1 0 -0.641329 2.007412 1.144084 9 1 0 1.308902 0.688463 1.641535 10 1 0 -0.538657 -1.704542 1.336522 11 1 0 1.170524 -1.697295 1.970948 12 1 0 1.170524 -1.697295 -1.970948 13 1 0 -0.538657 -1.704542 -1.336522 14 1 0 1.308902 0.688463 -1.641535 15 1 0 -0.641329 2.007412 -1.144084 16 1 0 -1.664816 0.596523 -1.129532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509975 0.000000 3 C 2.496099 1.314781 0.000000 4 C 3.356814 3.259102 3.166901 0.000000 5 C 2.597501 2.808137 3.259102 1.314781 0.000000 6 C 1.590730 2.597501 3.356814 2.496099 1.509975 7 H 1.083155 2.128377 2.689904 3.793391 3.297537 8 H 1.082939 2.134424 3.324354 4.277585 3.313798 9 H 2.209281 1.075798 2.068400 3.830854 3.221281 10 H 2.748300 2.091502 1.074350 3.101531 3.446833 11 H 3.480160 2.091461 1.073358 3.692654 3.929834 12 H 4.287424 3.929834 3.692654 1.073358 2.091461 13 H 3.435876 3.446833 3.101531 1.074350 2.091502 14 H 3.178585 3.221281 3.830854 2.068400 1.075798 15 H 2.193768 3.313798 4.277585 3.324354 2.134424 16 H 2.183297 3.297537 3.793391 2.689904 2.128377 6 7 8 9 10 6 C 0.000000 7 H 2.183297 0.000000 8 H 2.193768 1.743085 0.000000 9 H 3.178585 3.018874 2.406343 0.000000 10 H 3.435876 2.570210 3.718356 3.038581 0.000000 11 H 4.287424 3.742825 4.206111 2.412364 1.823142 12 H 3.480160 4.786829 5.168277 4.331400 3.722998 13 H 2.748300 3.555919 4.465708 4.243674 2.673045 14 H 2.209281 4.065743 3.647287 3.283071 4.243674 15 H 1.082939 2.864867 2.288169 3.647287 4.465708 16 H 1.083155 2.259064 2.864867 4.065743 3.555919 11 12 13 14 15 11 H 0.000000 12 H 3.941897 0.000000 13 H 3.722998 1.823142 0.000000 14 H 4.331400 2.412364 3.038581 0.000000 15 H 5.168277 4.206111 3.718356 2.406343 0.000000 16 H 4.786829 3.742825 2.570210 3.018874 1.743085 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.6619483 3.1187882 2.1428012 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.3956134275 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.87D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000213 0.000041 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000036 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723889. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.675106800 A.U. after 10 cycles NFock= 10 Conv=0.52D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699932. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.58D-02 4.81D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.22D-03 1.34D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.38D-05 6.86D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.19D-07 5.44D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.67D-10 3.78D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.24D-12 2.63D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.40D-14 1.51D-08. InvSVY: IOpt=1 It= 1 EMax= 2.22D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000211889 -0.000873757 -0.000099035 2 6 0.000501366 -0.000149162 0.000780439 3 6 -0.000615704 0.000975192 0.005975738 4 6 -0.000615704 0.000975192 -0.005975738 5 6 0.000501366 -0.000149162 -0.000780439 6 6 0.000211889 -0.000873757 0.000099035 7 1 0.000039760 -0.000120968 -0.000012358 8 1 -0.000045117 -0.000069232 -0.000010382 9 1 0.000066953 -0.000018642 -0.000169714 10 1 -0.000075642 0.000101477 0.000767800 11 1 -0.000083504 0.000155092 0.000631738 12 1 -0.000083504 0.000155092 -0.000631738 13 1 -0.000075642 0.000101477 -0.000767800 14 1 0.000066953 -0.000018642 0.000169714 15 1 -0.000045117 -0.000069232 0.000010382 16 1 0.000039759 -0.000120968 0.000012358 ------------------------------------------------------------------- Cartesian Forces: Max 0.005975738 RMS 0.001288296 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000346 at pt 69 Maximum DWI gradient std dev = 0.009151448 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29053 NET REACTION COORDINATE UP TO THIS POINT = 6.39030 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.709471 0.980589 0.794932 2 6 0 0.403050 0.163020 1.406798 3 6 0 0.337521 -1.134478 1.609619 4 6 0 0.337521 -1.134478 -1.609619 5 6 0 0.403050 0.163020 -1.406798 6 6 0 -0.709471 0.980589 -0.794932 7 1 0 -1.662880 0.589941 1.129060 8 1 0 -0.643782 2.003844 1.143633 9 1 0 1.314465 0.688818 1.631156 10 1 0 -0.545229 -1.701093 1.376696 11 1 0 1.167128 -1.690236 2.003265 12 1 0 1.167128 -1.690236 -2.003265 13 1 0 -0.545229 -1.701093 -1.376696 14 1 0 1.314465 0.688818 -1.631156 15 1 0 -0.643782 2.003844 -1.143633 16 1 0 -1.662880 0.589941 -1.129060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510133 0.000000 3 C 2.496680 1.314888 0.000000 4 C 3.369208 3.284291 3.219238 0.000000 5 C 2.598796 2.813597 3.284291 1.314888 0.000000 6 C 1.589865 2.598796 3.369208 2.496680 1.510133 7 H 1.083160 2.127785 2.684430 3.804680 3.298622 8 H 1.083033 2.133951 3.321018 4.288638 3.314995 9 H 2.209235 1.075861 2.068644 3.844665 3.215013 10 H 2.748970 2.091664 1.074502 3.165182 3.481665 11 H 3.480660 2.091446 1.073346 3.748339 3.955617 12 H 4.299400 3.955617 3.748339 1.073346 2.091446 13 H 3.454614 3.481665 3.165182 1.074502 2.091664 14 H 3.172909 3.215013 3.844665 2.068644 1.075861 15 H 2.193035 3.314995 4.288638 3.321018 2.133951 16 H 2.182508 3.298622 3.804680 2.684430 2.127785 6 7 8 9 10 6 C 0.000000 7 H 2.182508 0.000000 8 H 2.193035 1.742956 0.000000 9 H 3.172909 3.021003 2.408672 0.000000 10 H 3.454614 2.561114 3.713568 3.038895 0.000000 11 H 4.299400 3.737966 4.202926 2.412482 1.823424 12 H 3.480660 4.797877 5.179632 4.346334 3.788987 13 H 2.748970 3.574464 4.482000 4.268174 2.753391 14 H 2.209235 4.061176 3.641906 3.262312 4.268174 15 H 1.083033 2.864056 2.287266 3.641906 4.482000 16 H 1.083160 2.258120 2.864056 4.061176 3.574464 11 12 13 14 15 11 H 0.000000 12 H 4.006531 0.000000 13 H 3.788987 1.823424 0.000000 14 H 4.346334 2.412482 3.038895 0.000000 15 H 5.179632 4.202926 3.713568 2.408672 0.000000 16 H 4.797877 3.737966 2.561114 3.021003 1.742956 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.6839185 3.0677994 2.1251764 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.0177827817 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.92D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000201 0.000030 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000022 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723859. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.675913652 A.U. after 10 cycles NFock= 10 Conv=0.50D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699890. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.57D-02 4.76D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.20D-03 1.34D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.36D-05 6.94D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.18D-07 5.46D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.65D-10 3.93D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.25D-12 2.62D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.41D-14 1.52D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000152311 -0.000809599 -0.000078293 2 6 0.000502229 -0.000209058 0.000512480 3 6 -0.000581698 0.000981743 0.005294715 4 6 -0.000581698 0.000981743 -0.005294715 5 6 0.000502229 -0.000209058 -0.000512480 6 6 0.000152311 -0.000809599 0.000078293 7 1 0.000036136 -0.000114665 -0.000008226 8 1 -0.000043792 -0.000065377 -0.000006545 9 1 0.000058546 -0.000050617 -0.000215124 10 1 -0.000062888 0.000131484 0.000731811 11 1 -0.000060843 0.000136089 0.000534185 12 1 -0.000060843 0.000136089 -0.000534185 13 1 -0.000062888 0.000131484 -0.000731811 14 1 0.000058546 -0.000050617 0.000215124 15 1 -0.000043792 -0.000065377 0.000006545 16 1 0.000036136 -0.000114665 0.000008226 ------------------------------------------------------------------- Cartesian Forces: Max 0.005294715 RMS 0.001145952 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000306 at pt 70 Maximum DWI gradient std dev = 0.012071468 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29052 NET REACTION COORDINATE UP TO THIS POINT = 6.68082 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.708801 0.976588 0.794539 2 6 0 0.405546 0.162906 1.408518 3 6 0 0.334732 -1.130403 1.635498 4 6 0 0.334732 -1.130403 -1.635498 5 6 0 0.405546 0.162906 -1.408518 6 6 0 -0.708801 0.976588 -0.794539 7 1 0 -1.660982 0.583039 1.128767 8 1 0 -0.646362 2.000108 1.143354 9 1 0 1.321033 0.688181 1.617310 10 1 0 -0.552727 -1.696449 1.419056 11 1 0 1.164247 -1.683124 2.033565 12 1 0 1.164247 -1.683124 -2.033565 13 1 0 -0.552727 -1.696449 -1.419056 14 1 0 1.321033 0.688181 -1.617310 15 1 0 -0.646362 2.000108 -1.143354 16 1 0 -1.660982 0.583039 -1.128767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510237 0.000000 3 C 2.497115 1.314984 0.000000 4 C 3.381338 3.308126 3.270996 0.000000 5 C 2.599482 2.817037 3.308126 1.314984 0.000000 6 C 1.589077 2.599482 3.381338 2.497115 1.510237 7 H 1.083161 2.127277 2.678719 3.815746 3.299222 8 H 1.083127 2.133573 3.317356 4.299379 3.315701 9 H 2.209153 1.075930 2.068905 3.854971 3.204633 10 H 2.749456 2.091793 1.074634 3.230834 3.517195 11 H 3.481029 2.091444 1.073337 3.802055 3.978868 12 H 4.310516 3.978868 3.802055 1.073337 2.091444 13 H 3.474117 3.517195 3.230834 1.074634 2.091793 14 H 3.165505 3.204633 3.854971 2.068905 1.075930 15 H 2.192469 3.315701 4.299379 3.317356 2.133573 16 H 2.181888 3.299222 3.815746 2.678719 2.127277 6 7 8 9 10 6 C 0.000000 7 H 2.181888 0.000000 8 H 2.192469 1.742914 0.000000 9 H 3.165505 3.023598 2.411729 0.000000 10 H 3.474117 2.551189 3.708007 3.039201 0.000000 11 H 4.310516 3.733105 4.199641 2.412662 1.823678 12 H 3.481029 4.808093 5.190117 4.356209 3.856004 13 H 2.749456 3.593841 4.498805 4.291498 2.838111 14 H 2.209153 4.055171 3.634978 3.234621 4.291498 15 H 1.083127 2.863576 2.286707 3.634978 4.498805 16 H 1.083161 2.257534 2.863576 4.055171 3.593841 11 12 13 14 15 11 H 0.000000 12 H 4.067130 0.000000 13 H 3.856004 1.823678 0.000000 14 H 4.356209 2.412662 3.039201 0.000000 15 H 5.190117 4.199641 3.708007 2.411729 0.000000 16 H 4.808093 3.733105 2.551189 3.023598 1.742914 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.7068709 3.0195652 2.1086848 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.6716225836 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.96D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000183 0.000020 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000005 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723831. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.676640665 A.U. after 10 cycles NFock= 10 Conv=0.39D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699852. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.55D-02 4.71D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.19D-03 1.34D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.35D-05 6.99D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.18D-07 5.48D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.63D-10 4.07D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.25D-12 2.61D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.42D-14 1.53D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000101595 -0.000748468 -0.000065677 2 6 0.000498808 -0.000267077 0.000284850 3 6 -0.000548273 0.000986451 0.004719063 4 6 -0.000548273 0.000986451 -0.004719063 5 6 0.000498808 -0.000267077 -0.000284850 6 6 0.000101595 -0.000748468 0.000065677 7 1 0.000032880 -0.000107560 -0.000004395 8 1 -0.000041359 -0.000061471 -0.000003562 9 1 0.000042153 -0.000083376 -0.000251043 10 1 -0.000042395 0.000161737 0.000698576 11 1 -0.000043409 0.000119764 0.000454902 12 1 -0.000043409 0.000119764 -0.000454902 13 1 -0.000042395 0.000161737 -0.000698576 14 1 0.000042153 -0.000083376 0.000251043 15 1 -0.000041359 -0.000061471 0.000003562 16 1 0.000032880 -0.000107560 0.000004394 ------------------------------------------------------------------- Cartesian Forces: Max 0.004719063 RMS 0.001027708 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000271 at pt 71 Maximum DWI gradient std dev = 0.016229453 at pt 17 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29052 NET REACTION COORDINATE UP TO THIS POINT = 6.97134 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.708318 0.972516 0.794165 2 6 0 0.408193 0.162513 1.409215 3 6 0 0.331937 -1.125965 1.661026 4 6 0 0.331937 -1.125965 -1.661026 5 6 0 0.408193 0.162513 -1.409215 6 6 0 -0.708318 0.972516 -0.794165 7 1 0 -1.659146 0.575946 1.128667 8 1 0 -0.648974 1.996236 1.143233 9 1 0 1.328412 0.686438 1.600208 10 1 0 -0.560936 -1.690560 1.463318 11 1 0 1.161866 -1.675982 2.061951 12 1 0 1.161866 -1.675982 -2.061951 13 1 0 -0.560936 -1.690560 -1.463318 14 1 0 1.328412 0.686438 -1.600208 15 1 0 -0.648974 1.996236 -1.143233 16 1 0 -1.659146 0.575946 -1.128667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510294 0.000000 3 C 2.497439 1.315066 0.000000 4 C 3.393187 3.330521 3.322052 0.000000 5 C 2.599535 2.818430 3.330521 1.315066 0.000000 6 C 1.588330 2.599535 3.393187 2.497439 1.510294 7 H 1.083159 2.126857 2.672886 3.826657 3.299343 8 H 1.083223 2.133281 3.313372 4.309779 3.315891 9 H 2.209030 1.076001 2.069170 3.861788 3.190286 10 H 2.749811 2.091893 1.074746 3.298108 3.553103 11 H 3.481295 2.091447 1.073332 3.853811 3.999635 12 H 4.320825 3.999635 3.853811 1.073332 2.091447 13 H 3.494270 3.553103 3.298108 1.074746 2.091893 14 H 3.156442 3.190286 3.861788 2.069170 1.076001 15 H 2.192039 3.315891 4.309779 3.313372 2.133281 16 H 2.181427 3.299343 3.826657 2.672886 2.126857 6 7 8 9 10 6 C 0.000000 7 H 2.181427 0.000000 8 H 2.192039 1.742952 0.000000 9 H 3.156442 3.026559 2.415461 0.000000 10 H 3.494270 2.540690 3.701712 3.039489 0.000000 11 H 4.320825 3.728311 4.196233 2.412876 1.823902 12 H 3.481295 4.817606 5.199762 4.361212 3.923745 13 H 2.749811 3.614070 4.516007 4.313345 2.926636 14 H 2.209030 4.047773 3.626581 3.200415 4.313345 15 H 1.083223 2.863425 2.286466 3.626581 4.516007 16 H 1.083159 2.257335 2.863425 4.047773 3.614070 11 12 13 14 15 11 H 0.000000 12 H 4.123902 0.000000 13 H 3.923745 1.823902 0.000000 14 H 4.361212 2.412876 3.039489 0.000000 15 H 5.199762 4.196233 3.701712 2.415461 0.000000 16 H 4.817606 3.728311 2.540690 3.026559 1.742952 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.7308081 2.9740951 2.0932941 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.3576088071 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.99D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000162 0.000013 0.000000 Rot= 1.000000 0.000000 0.000000 0.000013 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723771. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.677302009 A.U. after 10 cycles NFock= 10 Conv=0.28D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699768. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.53D-02 4.66D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.16D-03 1.33D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.33D-05 7.00D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.17D-07 5.49D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.62D-10 4.20D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.26D-12 2.61D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.43D-14 1.53D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000061397 -0.000691623 -0.000058210 2 6 0.000489129 -0.000321136 0.000104682 3 6 -0.000514793 0.000988533 0.004234753 4 6 -0.000514793 0.000988533 -0.004234753 5 6 0.000489129 -0.000321136 -0.000104682 6 6 0.000061397 -0.000691622 0.000058210 7 1 0.000029936 -0.000099875 -0.000001040 8 1 -0.000037980 -0.000057571 -0.000001412 9 1 0.000019714 -0.000115071 -0.000275870 10 1 -0.000016453 0.000190640 0.000666115 11 1 -0.000030950 0.000106103 0.000391307 12 1 -0.000030950 0.000106103 -0.000391307 13 1 -0.000016453 0.000190640 -0.000666115 14 1 0.000019714 -0.000115071 0.000275870 15 1 -0.000037980 -0.000057571 0.000001412 16 1 0.000029936 -0.000099875 0.000001040 ------------------------------------------------------------------- Cartesian Forces: Max 0.004234753 RMS 0.000930170 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 25 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000243 at pt 72 Maximum DWI gradient std dev = 0.021324424 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29053 NET REACTION COORDINATE UP TO THIS POINT = 7.26187 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.708005 0.968405 0.793797 2 6 0 0.410926 0.161811 1.408971 3 6 0 0.329182 -1.121174 1.686177 4 6 0 0.329182 -1.121174 -1.686177 5 6 0 0.410926 0.161811 -1.408971 6 6 0 -0.708005 0.968405 -0.793797 7 1 0 -1.657392 0.568795 1.128760 8 1 0 -0.651516 1.992259 1.143246 9 1 0 1.336339 0.683526 1.580289 10 1 0 -0.569595 -1.683417 1.509113 11 1 0 1.159931 -1.668819 2.088640 12 1 0 1.159931 -1.668819 -2.088640 13 1 0 -0.569595 -1.683417 -1.509113 14 1 0 1.336339 0.683526 -1.580289 15 1 0 -0.651516 1.992259 -1.143246 16 1 0 -1.657392 0.568795 -1.128760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510311 0.000000 3 C 2.497687 1.315133 0.000000 4 C 3.404757 3.351518 3.372354 0.000000 5 C 2.598997 2.817941 3.351518 1.315133 0.000000 6 C 1.587595 2.598997 3.404757 2.497687 1.510311 7 H 1.083154 2.126521 2.667055 3.837491 3.299037 8 H 1.083320 2.133057 3.309080 4.319823 3.315589 9 H 2.208861 1.076070 2.069425 3.865373 3.172420 10 H 2.750089 2.091964 1.074834 3.366571 3.589081 11 H 3.481487 2.091450 1.073329 3.903755 4.018145 12 H 4.330425 4.018145 3.903755 1.073329 2.091450 13 H 3.514927 3.589081 3.366571 1.074834 2.091964 14 H 3.145915 3.172420 3.865373 2.069425 1.076070 15 H 2.191713 3.315589 4.319823 3.309080 2.133057 16 H 2.181112 3.299037 3.837491 2.667055 2.126521 6 7 8 9 10 6 C 0.000000 7 H 2.181112 0.000000 8 H 2.191713 1.743057 0.000000 9 H 3.145915 3.029763 2.419784 0.000000 10 H 3.514927 2.529906 3.694748 3.039748 0.000000 11 H 4.330425 3.723653 4.192684 2.413103 1.824096 12 H 3.481487 4.826581 5.208638 4.361844 3.991905 13 H 2.750089 3.635124 4.533466 4.333521 3.018227 14 H 2.208861 4.039125 3.616903 3.160577 4.333521 15 H 1.083320 2.863572 2.286491 3.616903 4.533466 16 H 1.083154 2.257519 2.863572 4.039125 3.635124 11 12 13 14 15 11 H 0.000000 12 H 4.177280 0.000000 13 H 3.991905 1.824096 0.000000 14 H 4.361844 2.413103 3.039748 0.000000 15 H 5.208638 4.192684 3.694748 2.419784 0.000000 16 H 4.826581 3.723653 2.529906 3.029763 1.743057 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.7557899 2.9312142 2.0788822 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.0740315023 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.02D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000141 0.000010 0.000000 Rot= 1.000000 0.000000 0.000000 0.000031 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723687. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. DSYEVD-2 returned Info= 112 IAlg= 4 N= 74 NDim= 74 NE2= 22973544 trying DSYEV. SCF Done: E(RHF) = -231.677908818 A.U. after 10 cycles NFock= 10 Conv=0.25D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699662. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.51D-02 4.60D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.14D-03 1.33D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.30D-05 6.99D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.16D-07 5.49D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.62D-10 4.32D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.26D-12 2.64D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.44D-14 1.53D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000032083 -0.000639513 -0.000053728 2 6 0.000471738 -0.000369783 -0.000026184 3 6 -0.000480630 0.000987182 0.003826912 4 6 -0.000480630 0.000987182 -0.003826912 5 6 0.000471738 -0.000369783 0.000026184 6 6 0.000032083 -0.000639513 0.000053728 7 1 0.000027213 -0.000091788 0.000001720 8 1 -0.000033828 -0.000053730 -0.000000027 9 1 -0.000005861 -0.000143592 -0.000288804 10 1 0.000011960 0.000216230 0.000632628 11 1 -0.000022675 0.000094993 0.000340952 12 1 -0.000022675 0.000094993 -0.000340952 13 1 0.000011960 0.000216230 -0.000632628 14 1 -0.000005861 -0.000143592 0.000288804 15 1 -0.000033828 -0.000053730 0.000000028 16 1 0.000027213 -0.000091788 -0.000001720 ------------------------------------------------------------------- Cartesian Forces: Max 0.003826912 RMS 0.000849358 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000224 at pt 72 Maximum DWI gradient std dev = 0.027075193 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29055 NET REACTION COORDINATE UP TO THIS POINT = 7.55242 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.707829 0.964276 0.793428 2 6 0 0.413674 0.160782 1.407942 3 6 0 0.326503 -1.116046 1.710971 4 6 0 0.326503 -1.116046 -1.710971 5 6 0 0.413674 0.160782 -1.407942 6 6 0 -0.707829 0.964276 -0.793428 7 1 0 -1.655732 0.561709 1.129027 8 1 0 -0.653889 1.988209 1.143357 9 1 0 1.344530 0.679436 1.558155 10 1 0 -0.578439 -1.675050 1.556042 11 1 0 1.158365 -1.661621 2.113944 12 1 0 1.158365 -1.661621 -2.113944 13 1 0 -0.578439 -1.675050 -1.556042 14 1 0 1.344530 0.679436 -1.558155 15 1 0 -0.653889 1.988209 -1.143357 16 1 0 -1.655732 0.561709 -1.129027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510298 0.000000 3 C 2.497893 1.315186 0.000000 4 C 3.416079 3.371277 3.421942 0.000000 5 C 2.597962 2.815884 3.371277 1.315186 0.000000 6 C 1.586857 2.597962 3.416079 2.497893 1.510298 7 H 1.083147 2.126259 2.661349 3.848339 3.298393 8 H 1.083420 2.132882 3.304505 4.329521 3.314861 9 H 2.208647 1.076131 2.069658 3.866176 3.151703 10 H 2.750339 2.092009 1.074900 3.435808 3.624882 11 H 3.481634 2.091448 1.073328 3.952167 4.034774 12 H 4.339450 4.034774 3.952167 1.073328 2.091448 13 H 3.535929 3.624882 3.435808 1.074900 2.092009 14 H 3.134208 3.151703 3.866176 2.069658 1.076131 15 H 2.191457 3.314861 4.329521 3.304505 2.132882 16 H 2.180921 3.298393 3.848339 2.661349 2.126259 6 7 8 9 10 6 C 0.000000 7 H 2.180921 0.000000 8 H 2.191457 1.743215 0.000000 9 H 3.134208 3.033082 2.424588 0.000000 10 H 3.535929 2.519126 3.687204 3.039970 0.000000 11 H 4.339450 3.719193 4.188981 2.413318 1.824259 12 H 3.481634 4.835205 5.216851 4.358844 4.060229 13 H 2.750339 3.656945 4.551034 4.351969 3.112083 14 H 2.208647 4.029440 3.606208 3.116311 4.351969 15 H 1.083420 2.863969 2.286713 3.606208 4.551034 16 H 1.083147 2.258055 2.863969 4.029440 3.656945 11 12 13 14 15 11 H 0.000000 12 H 4.227888 0.000000 13 H 4.060229 1.824259 0.000000 14 H 4.358844 2.413318 3.039970 0.000000 15 H 5.216851 4.188981 3.687204 2.424588 0.000000 16 H 4.835205 3.719193 2.519126 3.033082 1.743215 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.7819277 2.8905926 2.0652553 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.8172545572 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.05D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000119 0.000012 0.000000 Rot= 1.000000 0.000000 0.000000 0.000049 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723687. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.678469204 A.U. after 10 cycles NFock= 10 Conv=0.26D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699662. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.49D-02 4.56D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.12D-03 1.32D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.28D-05 6.95D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.16D-07 5.49D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.63D-10 4.43D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.26D-12 2.68D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.45D-14 1.51D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012986 -0.000592120 -0.000050693 2 6 0.000446169 -0.000412082 -0.000109946 3 6 -0.000445539 0.000981815 0.003480552 4 6 -0.000445539 0.000981815 -0.003480552 5 6 0.000446169 -0.000412082 0.000109945 6 6 0.000012986 -0.000592120 0.000050693 7 1 0.000024629 -0.000083484 0.000003813 8 1 -0.000029126 -0.000049994 0.000000700 9 1 -0.000031502 -0.000167124 -0.000290003 10 1 0.000039883 0.000236803 0.000596818 11 1 -0.000017500 0.000086188 0.000301504 12 1 -0.000017500 0.000086188 -0.000301504 13 1 0.000039883 0.000236803 -0.000596818 14 1 -0.000031502 -0.000167124 0.000290003 15 1 -0.000029126 -0.000049994 -0.000000699 16 1 0.000024629 -0.000083484 -0.000003813 ------------------------------------------------------------------- Cartesian Forces: Max 0.003480552 RMS 0.000781224 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000211 at pt 73 Maximum DWI gradient std dev = 0.032957529 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29056 NET REACTION COORDINATE UP TO THIS POINT = 7.84298 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.707746 0.960140 0.793054 2 6 0 0.416372 0.159423 1.406334 3 6 0 0.323928 -1.110595 1.735467 4 6 0 0.323928 -1.110595 -1.735467 5 6 0 0.416372 0.159423 -1.406334 6 6 0 -0.707746 0.960140 -0.793054 7 1 0 -1.654172 0.554789 1.129443 8 1 0 -0.656014 1.984107 1.143527 9 1 0 1.352717 0.674206 1.534486 10 1 0 -0.587222 -1.665526 1.603716 11 1 0 1.157075 -1.654359 2.138235 12 1 0 1.157075 -1.654359 -2.138235 13 1 0 -0.587222 -1.665526 -1.603716 14 1 0 1.352717 0.674206 -1.534486 15 1 0 -0.656014 1.984107 -1.143527 16 1 0 -1.654172 0.554789 -1.129443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510265 0.000000 3 C 2.498086 1.315227 0.000000 4 C 3.427202 3.390045 3.470933 0.000000 5 C 2.596555 2.812669 3.390045 1.315227 0.000000 6 C 1.586109 2.596555 3.427202 2.498086 1.510265 7 H 1.083139 2.126061 2.655871 3.859287 3.297520 8 H 1.083520 2.132733 3.299676 4.338902 3.313800 9 H 2.208390 1.076181 2.069859 3.864778 3.128924 10 H 2.750603 2.092032 1.074942 3.505464 3.660333 11 H 3.481762 2.091441 1.073329 3.999422 4.049990 12 H 4.348059 4.049990 3.999422 1.073329 2.091441 13 H 3.557127 3.660333 3.505464 1.074942 2.092032 14 H 3.121652 3.128924 3.864778 2.069859 1.076181 15 H 2.191240 3.313800 4.338902 3.299676 2.132733 16 H 2.180832 3.297520 3.859287 2.655871 2.126061 6 7 8 9 10 6 C 0.000000 7 H 2.180832 0.000000 8 H 2.191240 1.743407 0.000000 9 H 3.121652 3.036397 2.429751 0.000000 10 H 3.557127 2.508608 3.679174 3.040148 0.000000 11 H 4.348059 3.714984 4.185113 2.413504 1.824392 12 H 3.481762 4.843673 5.224527 4.353087 4.128546 13 H 2.750603 3.679448 4.568576 4.368755 3.207431 14 H 2.208390 4.018975 3.594801 3.068972 4.368755 15 H 1.083520 2.864552 2.287053 3.594801 4.568576 16 H 1.083139 2.258886 2.864552 4.018975 3.679448 11 12 13 14 15 11 H 0.000000 12 H 4.276470 0.000000 13 H 4.128546 1.824392 0.000000 14 H 4.353087 2.413504 3.040148 0.000000 15 H 5.224527 4.185113 3.679174 2.429751 0.000000 16 H 4.843673 3.714984 2.508608 3.036397 1.743407 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.8093721 2.8518024 2.0521784 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.5823287909 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.07D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000099 0.000020 0.000000 Rot= 1.000000 0.000000 0.000000 0.000065 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723657. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.678988633 A.U. after 10 cycles NFock= 10 Conv=0.27D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699620. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.46D-02 4.52D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.09D-03 1.30D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.25D-05 6.88D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.15D-07 5.48D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.65D-10 4.53D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.26D-12 2.76D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.47D-14 1.48D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002768 -0.000549179 -0.000048080 2 6 0.000413099 -0.000447379 -0.000151511 3 6 -0.000409761 0.000972040 0.003181538 4 6 -0.000409761 0.000972040 -0.003181538 5 6 0.000413099 -0.000447379 0.000151511 6 6 0.000002768 -0.000549179 0.000048080 7 1 0.000022141 -0.000075171 0.000005224 8 1 -0.000024147 -0.000046412 0.000000896 9 1 -0.000054678 -0.000184523 -0.000280533 10 1 0.000064935 0.000251282 0.000558035 11 1 -0.000014358 0.000079342 0.000270762 12 1 -0.000014358 0.000079342 -0.000270762 13 1 0.000064935 0.000251282 -0.000558035 14 1 -0.000054678 -0.000184523 0.000280533 15 1 -0.000024147 -0.000046412 -0.000000896 16 1 0.000022141 -0.000075171 -0.000005224 ------------------------------------------------------------------- Cartesian Forces: Max 0.003181538 RMS 0.000722145 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000204 at pt 74 Maximum DWI gradient std dev = 0.038554717 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29058 NET REACTION COORDINATE UP TO THIS POINT = 8.13356 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.707709 0.955992 0.792676 2 6 0 0.418963 0.157742 1.404372 3 6 0 0.321471 -1.104837 1.759747 4 6 0 0.321471 -1.104837 -1.759747 5 6 0 0.418963 0.157742 -1.404372 6 6 0 -0.707709 0.955992 -0.792676 7 1 0 -1.652710 0.548104 1.129973 8 1 0 -0.657833 1.979965 1.143718 9 1 0 1.360674 0.667914 1.509967 10 1 0 -0.595748 -1.654931 1.651782 11 1 0 1.155968 -1.646987 2.161899 12 1 0 1.155968 -1.646987 -2.161899 13 1 0 -0.595748 -1.654931 -1.651782 14 1 0 1.360674 0.667914 -1.509967 15 1 0 -0.657833 1.979965 -1.143718 16 1 0 -1.652710 0.548104 -1.129973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510221 0.000000 3 C 2.498291 1.315257 0.000000 4 C 3.438182 3.408117 3.519495 0.000000 5 C 2.594921 2.808744 3.408117 1.315257 0.000000 6 C 1.585351 2.594921 3.438182 2.498291 1.510221 7 H 1.083129 2.125914 2.650702 3.870412 3.296531 8 H 1.083622 2.132587 3.294622 4.348005 3.312514 9 H 2.208100 1.076219 2.070020 3.861816 3.104910 10 H 2.750913 2.092040 1.074965 3.575252 3.695335 11 H 3.481891 2.091427 1.073330 4.045938 4.064297 12 H 4.356409 4.064297 4.045938 1.073330 2.091427 13 H 3.578384 3.695335 3.575252 1.074965 2.092040 14 H 3.108595 3.104910 3.861816 2.070020 1.076219 15 H 2.191033 3.312514 4.348005 3.294622 2.132587 16 H 2.180820 3.296531 3.870412 2.650702 2.125914 6 7 8 9 10 6 C 0.000000 7 H 2.180820 0.000000 8 H 2.191033 1.743616 0.000000 9 H 3.108595 3.039611 2.435156 0.000000 10 H 3.578384 2.498563 3.670756 3.040281 0.000000 11 H 4.356409 3.711060 4.181070 2.413646 1.824497 12 H 3.481891 4.852165 5.231802 4.345488 4.196753 13 H 2.750913 3.702525 4.585972 4.384046 3.303565 14 H 2.208100 4.008007 3.583000 3.019934 4.384046 15 H 1.083622 2.865253 2.287435 3.583000 4.585972 16 H 1.083129 2.259945 2.865253 4.008007 3.702525 11 12 13 14 15 11 H 0.000000 12 H 4.323797 0.000000 13 H 4.196753 1.824497 0.000000 14 H 4.345488 2.413646 3.040281 0.000000 15 H 5.231802 4.181070 3.670756 2.435156 0.000000 16 H 4.852165 3.711060 2.498563 3.039611 1.743616 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.8382967 2.8143805 2.0394071 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.3636948675 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.09D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000082 0.000032 0.000000 Rot= 1.000000 0.000000 0.000000 0.000079 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723627. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.679470529 A.U. after 10 cycles NFock= 10 Conv=0.28D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699578. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.44D-02 4.47D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.06D-03 1.29D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.23D-05 6.79D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.15D-07 5.45D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.67D-10 4.61D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.26D-12 2.83D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.48D-14 1.45D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000251 -0.000510303 -0.000045276 2 6 0.000374133 -0.000475123 -0.000157440 3 6 -0.000373894 0.000957523 0.002917405 4 6 -0.000373894 0.000957524 -0.002917405 5 6 0.000374133 -0.000475123 0.000157440 6 6 -0.000000251 -0.000510303 0.000045276 7 1 0.000019748 -0.000067061 0.000005980 8 1 -0.000019176 -0.000043021 0.000000695 9 1 -0.000073691 -0.000195365 -0.000262150 10 1 0.000085527 0.000259272 0.000516264 11 1 -0.000012395 0.000074077 0.000246681 12 1 -0.000012395 0.000074077 -0.000246681 13 1 0.000085527 0.000259272 -0.000516264 14 1 -0.000073691 -0.000195365 0.000262150 15 1 -0.000019176 -0.000043021 -0.000000695 16 1 0.000019747 -0.000067061 -0.000005980 ------------------------------------------------------------------- Cartesian Forces: Max 0.002917405 RMS 0.000669200 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000198 at pt 74 Maximum DWI gradient std dev = 0.043602312 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29059 NET REACTION COORDINATE UP TO THIS POINT = 8.42415 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.707673 0.951823 0.792296 2 6 0 0.421405 0.155754 1.402280 3 6 0 0.319134 -1.098785 1.783904 4 6 0 0.319134 -1.098785 -1.783904 5 6 0 0.421405 0.155754 -1.402280 6 6 0 -0.707673 0.951823 -0.792296 7 1 0 -1.651339 0.541689 1.130578 8 1 0 -0.659312 1.975786 1.143893 9 1 0 1.368230 0.660666 1.485245 10 1 0 -0.603871 -1.643368 1.699927 11 1 0 1.154955 -1.639452 2.185305 12 1 0 1.154955 -1.639452 -2.185305 13 1 0 -0.603871 -1.643368 -1.699927 14 1 0 1.368230 0.660666 -1.485245 15 1 0 -0.659312 1.975786 -1.143893 16 1 0 -1.651339 0.541689 -1.130578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510174 0.000000 3 C 2.498522 1.315281 0.000000 4 C 3.449077 3.425799 3.567808 0.000000 5 C 2.593204 2.804561 3.425799 1.315281 0.000000 6 C 1.584591 2.593204 3.449077 2.498522 1.510174 7 H 1.083120 2.125802 2.645894 3.881768 3.295540 8 H 1.083725 2.132424 3.289371 4.356873 3.311113 9 H 2.207787 1.076241 2.070137 3.857928 3.080457 10 H 2.751288 2.092039 1.074971 3.644940 3.729842 11 H 3.482034 2.091408 1.073331 4.092131 4.078189 12 H 4.364653 4.078189 4.092131 1.073331 2.091408 13 H 3.599579 3.729842 3.644940 1.074971 2.092039 14 H 3.095374 3.080457 3.857928 2.070137 1.076241 15 H 2.190815 3.311113 4.356873 3.289371 2.132424 16 H 2.180862 3.295540 3.881768 2.645894 2.125802 6 7 8 9 10 6 C 0.000000 7 H 2.180862 0.000000 8 H 2.190815 1.743827 0.000000 9 H 3.095374 3.042653 2.440694 0.000000 10 H 3.599579 2.489140 3.662039 3.040369 0.000000 11 H 4.364653 3.707439 4.176847 2.413734 1.824576 12 H 3.482034 4.860837 5.238805 4.336930 4.264799 13 H 2.751288 3.726046 4.603115 4.398077 3.399854 14 H 2.207787 3.996809 3.571111 2.970490 4.398077 15 H 1.083725 2.866003 2.287787 3.571111 4.603115 16 H 1.083120 2.261156 2.866003 3.996809 3.726046 11 12 13 14 15 11 H 0.000000 12 H 4.370609 0.000000 13 H 4.264799 1.824576 0.000000 14 H 4.336930 2.413734 3.040369 0.000000 15 H 5.238805 4.176847 3.662039 2.440694 0.000000 16 H 4.860837 3.707439 2.489140 3.042653 1.743827 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.8688820 2.7778817 2.0267136 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.1557869965 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.10D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000068 0.000048 0.000000 Rot= 1.000000 0.000000 0.000000 0.000092 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723459. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.679916911 A.U. after 10 cycles NFock= 10 Conv=0.29D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699366. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.41D-02 4.42D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.04D-03 1.28D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.20D-05 6.70D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.14D-07 5.42D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.68D-10 4.70D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.25D-12 2.90D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.49D-14 1.40D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002124 -0.000475034 -0.000041970 2 6 0.000331425 -0.000494850 -0.000135237 3 6 -0.000338668 0.000937945 0.002677838 4 6 -0.000338668 0.000937945 -0.002677838 5 6 0.000331425 -0.000494850 0.000135237 6 6 0.000002124 -0.000475034 0.000041970 7 1 0.000017476 -0.000059350 0.000006149 8 1 -0.000014472 -0.000039839 0.000000224 9 1 -0.000087663 -0.000199829 -0.000237048 10 1 0.000100816 0.000260928 0.000472012 11 1 -0.000011038 0.000070029 0.000227403 12 1 -0.000011038 0.000070029 -0.000227403 13 1 0.000100816 0.000260928 -0.000472012 14 1 -0.000087663 -0.000199829 0.000237048 15 1 -0.000014472 -0.000039839 -0.000000224 16 1 0.000017476 -0.000059350 -0.000006149 ------------------------------------------------------------------- Cartesian Forces: Max 0.002677838 RMS 0.000620246 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000192 at pt 37 Maximum DWI gradient std dev = 0.047935830 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29059 NET REACTION COORDINATE UP TO THIS POINT = 8.71474 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.707595 0.947613 0.791918 2 6 0 0.423671 0.153484 1.400268 3 6 0 0.316910 -1.092452 1.808022 4 6 0 0.316910 -1.092452 -1.808022 5 6 0 0.423671 0.153484 -1.400268 6 6 0 -0.707595 0.947613 -0.791918 7 1 0 -1.650045 0.535553 1.131221 8 1 0 -0.660440 1.971568 1.144024 9 1 0 1.375269 0.652584 1.460900 10 1 0 -0.611503 -1.630945 1.747871 11 1 0 1.153957 -1.631700 2.208778 12 1 0 1.153957 -1.631700 -2.208778 13 1 0 -0.611503 -1.630945 -1.747871 14 1 0 1.375269 0.652584 -1.460900 15 1 0 -0.660440 1.971568 -1.144024 16 1 0 -1.650045 0.535553 -1.131221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510130 0.000000 3 C 2.498788 1.315301 0.000000 4 C 3.459937 3.443382 3.616044 0.000000 5 C 2.591541 2.800536 3.443382 1.315301 0.000000 6 C 1.583837 2.591541 3.459937 2.498788 1.510130 7 H 1.083112 2.125714 2.641471 3.893386 3.294649 8 H 1.083830 2.132226 3.283950 4.365548 3.309705 9 H 2.207464 1.076250 2.070209 3.853715 3.056292 10 H 2.751734 2.092033 1.074962 3.714337 3.763848 11 H 3.482201 2.091384 1.073332 4.138371 4.092116 12 H 4.372918 4.092116 4.138371 1.073332 2.091384 13 H 3.620597 3.763848 3.714337 1.074962 2.092033 14 H 3.082297 3.056292 3.853715 2.070209 1.076250 15 H 2.190566 3.309705 4.365548 3.283950 2.132226 16 H 2.180933 3.294649 3.893386 2.641471 2.125714 6 7 8 9 10 6 C 0.000000 7 H 2.180933 0.000000 8 H 2.190566 1.744025 0.000000 9 H 3.082297 3.045473 2.446271 0.000000 10 H 3.620597 2.480431 3.653098 3.040414 0.000000 11 H 4.372918 3.704125 4.172443 2.413763 1.824633 12 H 3.482201 4.869805 5.245651 4.328217 4.332657 13 H 2.751734 3.749860 4.619908 4.411119 3.495741 14 H 2.207464 3.985638 3.559419 2.921800 4.411119 15 H 1.083830 2.866740 2.288048 3.559419 4.619908 16 H 1.083112 2.262442 2.866740 3.985638 3.749860 11 12 13 14 15 11 H 0.000000 12 H 4.417556 0.000000 13 H 4.332657 1.824633 0.000000 14 H 4.328217 2.413763 3.040414 0.000000 15 H 5.245651 4.172443 3.653098 2.446271 0.000000 16 H 4.869805 3.704125 2.480431 3.045473 1.744025 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.9012992 2.7419171 2.0139040 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.9534781407 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.12D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000057 0.000068 0.000000 Rot= 1.000000 0.000000 0.000000 0.000102 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723459. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. DSYEVD-2 returned Info= 112 IAlg= 4 N= 74 NDim= 74 NE2= 22973544 trying DSYEV. SCF Done: E(RHF) = -231.680328967 A.U. after 10 cycles NFock= 10 Conv=0.29D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699366. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.38D-02 4.37D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.01D-03 1.26D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.17D-05 6.70D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.14D-07 5.37D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.69D-10 4.77D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.22D-12 2.97D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.50D-14 1.36D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008106 -0.000442841 -0.000038080 2 6 0.000287319 -0.000506293 -0.000092901 3 6 -0.000304761 0.000913051 0.002454840 4 6 -0.000304761 0.000913051 -0.002454840 5 6 0.000287319 -0.000506293 0.000092901 6 6 0.000008106 -0.000442841 0.000038080 7 1 0.000015362 -0.000052197 0.000005832 8 1 -0.000010243 -0.000036868 -0.000000402 9 1 -0.000096396 -0.000198543 -0.000207620 10 1 0.000110577 0.000256818 0.000426175 11 1 -0.000009964 0.000066873 0.000211292 12 1 -0.000009964 0.000066873 -0.000211292 13 1 0.000110577 0.000256818 -0.000426175 14 1 -0.000096396 -0.000198543 0.000207620 15 1 -0.000010243 -0.000036868 0.000000402 16 1 0.000015362 -0.000052197 -0.000005832 ------------------------------------------------------------------- Cartesian Forces: Max 0.002454840 RMS 0.000573847 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000186 at pt 37 Maximum DWI gradient std dev = 0.051572679 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29059 NET REACTION COORDINATE UP TO THIS POINT = 9.00533 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.707438 0.943340 0.791549 2 6 0 0.425747 0.150963 1.398518 3 6 0 0.314782 -1.085848 1.832168 4 6 0 0.314782 -1.085848 -1.832168 5 6 0 0.425747 0.150963 -1.398518 6 6 0 -0.707438 0.943340 -0.791549 7 1 0 -1.648812 0.529680 1.131866 8 1 0 -0.661228 1.967302 1.144084 9 1 0 1.381729 0.643800 1.437420 10 1 0 -0.618602 -1.617772 1.795367 11 1 0 1.152906 -1.623680 2.232582 12 1 0 1.152906 -1.623680 -2.232582 13 1 0 -0.618602 -1.617772 -1.795367 14 1 0 1.381729 0.643800 -1.437420 15 1 0 -0.661228 1.967302 -1.144084 16 1 0 -1.648812 0.529680 -1.131866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510093 0.000000 3 C 2.499086 1.315321 0.000000 4 C 3.470797 3.461119 3.664336 0.000000 5 C 2.590050 2.797035 3.461119 1.315321 0.000000 6 C 1.583098 2.590050 3.470797 2.499086 1.510093 7 H 1.083105 2.125635 2.637434 3.905270 3.293944 8 H 1.083934 2.131980 3.278381 4.374060 3.308387 9 H 2.207146 1.076245 2.070238 3.849710 3.033040 10 H 2.752242 2.092027 1.074943 3.783273 3.797366 11 H 3.482391 2.091358 1.073334 4.184962 4.106459 12 H 4.381306 4.106459 4.184962 1.073334 2.091358 13 H 3.641335 3.797366 3.783273 1.074943 2.092027 14 H 3.069633 3.033040 3.849710 2.070238 1.076245 15 H 2.190276 3.308387 4.374060 3.278381 2.131980 16 H 2.181015 3.293944 3.905270 2.637434 2.125635 6 7 8 9 10 6 C 0.000000 7 H 2.181015 0.000000 8 H 2.190276 1.744199 0.000000 9 H 3.069633 3.048043 2.451811 0.000000 10 H 3.641335 2.472472 3.644001 3.040421 0.000000 11 H 4.381306 3.701103 4.167860 2.413733 1.824673 12 H 3.482391 4.879149 5.252438 4.320040 4.400301 13 H 2.752242 3.773801 4.636264 4.423454 3.590734 14 H 2.207146 3.974725 3.548168 2.874841 4.423454 15 H 1.083934 2.867408 2.288168 3.548168 4.636264 16 H 1.083105 2.263732 2.867408 3.974725 3.773801 11 12 13 14 15 11 H 0.000000 12 H 4.465164 0.000000 13 H 4.400301 1.824673 0.000000 14 H 4.320040 2.413733 3.040421 0.000000 15 H 5.252438 4.167860 3.644001 2.451811 0.000000 16 H 4.879149 3.701103 2.472472 3.048043 1.744199 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.9356973 2.7061789 2.0008296 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.7523950963 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.13D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000050 0.000089 0.000000 Rot= 1.000000 0.000000 0.000000 0.000110 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723371. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.680707498 A.U. after 10 cycles NFock= 10 Conv=0.28D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699244. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.35D-02 4.31D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.98D-03 1.25D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.13D-05 6.69D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.13D-07 5.38D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.68D-10 4.84D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.19D-12 3.03D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.50D-14 1.41D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000016011 -0.000413111 -0.000033681 2 6 0.000244034 -0.000509522 -0.000038537 3 6 -0.000272685 0.000882760 0.002242664 4 6 -0.000272685 0.000882760 -0.002242664 5 6 0.000244034 -0.000509522 0.000038537 6 6 0.000016011 -0.000413111 0.000033681 7 1 0.000013432 -0.000045708 0.000005157 8 1 -0.000006624 -0.000034093 -0.000001078 9 1 -0.000100241 -0.000192460 -0.000176249 10 1 0.000115107 0.000247815 0.000379891 11 1 -0.000009033 0.000064319 0.000196965 12 1 -0.000009034 0.000064319 -0.000196965 13 1 0.000115107 0.000247815 -0.000379891 14 1 -0.000100241 -0.000192460 0.000176250 15 1 -0.000006624 -0.000034093 0.000001078 16 1 0.000013431 -0.000045708 -0.000005157 ------------------------------------------------------------------- Cartesian Forces: Max 0.002242664 RMS 0.000529131 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000178 at pt 74 Maximum DWI gradient std dev = 0.054611429 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29059 NET REACTION COORDINATE UP TO THIS POINT = 9.29592 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.707174 0.938982 0.791192 2 6 0 0.427630 0.148223 1.397176 3 6 0 0.312731 -1.078988 1.856386 4 6 0 0.312731 -1.078988 -1.856386 5 6 0 0.427630 0.148223 -1.397176 6 6 0 -0.707174 0.938982 -0.791192 7 1 0 -1.647624 0.524039 1.132482 8 1 0 -0.661699 1.962975 1.144056 9 1 0 1.387594 0.634447 1.415187 10 1 0 -0.625167 -1.603957 1.842207 11 1 0 1.151746 -1.615351 2.256907 12 1 0 1.151746 -1.615351 -2.256907 13 1 0 -0.625167 -1.603957 -1.842207 14 1 0 1.387594 0.634447 -1.415187 15 1 0 -0.661699 1.962975 -1.144056 16 1 0 -1.647624 0.524039 -1.132482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510065 0.000000 3 C 2.499409 1.315341 0.000000 4 C 3.481678 3.479211 3.712772 0.000000 5 C 2.588829 2.794351 3.479211 1.315341 0.000000 6 C 1.582384 2.588829 3.481678 2.499409 1.510065 7 H 1.083099 2.125554 2.633766 3.917399 3.293491 8 H 1.084040 2.131674 3.272685 4.382431 3.307238 9 H 2.206845 1.076229 2.070229 3.846346 3.011201 10 H 2.752798 2.092025 1.074916 3.851601 3.830420 11 H 3.482603 2.091334 1.073336 4.232116 4.121511 12 H 4.389887 4.121511 4.232116 1.073336 2.091334 13 H 3.661701 3.830420 3.851601 1.074916 2.092025 14 H 3.057598 3.011201 3.846346 2.070229 1.076229 15 H 2.189934 3.307238 4.382431 3.272685 2.131674 16 H 2.181088 3.293491 3.917399 2.633766 2.125554 6 7 8 9 10 6 C 0.000000 7 H 2.181088 0.000000 8 H 2.189934 1.744340 0.000000 9 H 3.057598 3.050354 2.457255 0.000000 10 H 3.661701 2.465257 3.634798 3.040395 0.000000 11 H 4.389887 3.698350 4.163105 2.413651 1.824699 12 H 3.482603 4.888907 5.259235 4.312945 4.467693 13 H 2.752798 3.797704 4.652107 4.435344 3.684413 14 H 2.206845 3.964260 3.537558 2.830375 4.435344 15 H 1.084040 2.867962 2.288111 3.537558 4.652107 16 H 1.083099 2.264963 2.867962 3.964260 3.797704 11 12 13 14 15 11 H 0.000000 12 H 4.513813 0.000000 13 H 4.467693 1.824699 0.000000 14 H 4.312945 2.413651 3.040395 0.000000 15 H 5.259235 4.163105 3.634798 2.457255 0.000000 16 H 4.888907 3.698350 2.465257 3.050354 1.744340 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.9721924 2.6704559 1.9873933 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.5491423467 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.15D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000046 0.000111 0.000000 Rot= 1.000000 0.000000 0.000000 0.000115 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723371. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.681053226 A.U. after 10 cycles NFock= 10 Conv=0.27D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699244. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.32D-02 4.26D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.94D-03 1.23D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.10D-05 6.68D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.12D-07 5.44D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.66D-10 4.90D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.14D-12 3.09D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.50D-14 1.44D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000024335 -0.000385164 -0.000028950 2 6 0.000203443 -0.000505079 0.000020146 3 6 -0.000242753 0.000847275 0.002037592 4 6 -0.000242753 0.000847275 -0.002037592 5 6 0.000203443 -0.000505079 -0.000020146 6 6 0.000024335 -0.000385164 0.000028950 7 1 0.000011701 -0.000039925 0.000004261 8 1 -0.000003675 -0.000031486 -0.000001723 9 1 -0.000099989 -0.000182761 -0.000145100 10 1 0.000115152 0.000235028 0.000334373 11 1 -0.000008215 0.000062111 0.000183324 12 1 -0.000008215 0.000062111 -0.000183324 13 1 0.000115152 0.000235028 -0.000334373 14 1 -0.000099989 -0.000182761 0.000145101 15 1 -0.000003675 -0.000031486 0.000001723 16 1 0.000011701 -0.000039926 -0.000004261 ------------------------------------------------------------------- Cartesian Forces: Max 0.002037592 RMS 0.000485640 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000174 at pt 37 Maximum DWI gradient std dev = 0.057076046 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29058 NET REACTION COORDINATE UP TO THIS POINT = 9.58650 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.706783 0.934519 0.790852 2 6 0 0.429330 0.145298 1.396344 3 6 0 0.310733 -1.071882 1.880694 4 6 0 0.310733 -1.071882 -1.880694 5 6 0 0.429330 0.145298 -1.396344 6 6 0 -0.706783 0.934519 -0.790852 7 1 0 -1.646463 0.518585 1.133044 8 1 0 -0.661890 1.958576 1.143927 9 1 0 1.392884 0.624644 1.394459 10 1 0 -0.631231 -1.589595 1.888226 11 1 0 1.150438 -1.606687 2.281861 12 1 0 1.150438 -1.606687 -2.281861 13 1 0 -0.631231 -1.589595 -1.888226 14 1 0 1.392884 0.624644 -1.394459 15 1 0 -0.661890 1.958576 -1.143927 16 1 0 -1.646463 0.518585 -1.133044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510048 0.000000 3 C 2.499748 1.315365 0.000000 4 C 3.492584 3.497795 3.761388 0.000000 5 C 2.587944 2.792689 3.497795 1.315365 0.000000 6 C 1.581704 2.587944 3.492584 2.499748 1.510048 7 H 1.083095 2.125462 2.630434 3.929735 3.293336 8 H 1.084145 2.131304 3.266879 4.390673 3.306315 9 H 2.206574 1.076203 2.070187 3.843940 2.991119 10 H 2.753378 2.092030 1.074886 3.919194 3.863036 11 H 3.482830 2.091312 1.073338 4.279951 4.137468 12 H 4.398700 4.137468 4.279951 1.073338 2.091312 13 H 3.681619 3.863036 3.919194 1.074886 2.092030 14 H 3.046343 2.991119 3.843940 2.070187 1.076203 15 H 2.189539 3.306315 4.390673 3.266879 2.131304 16 H 2.181141 3.293336 3.929735 2.630434 2.125462 6 7 8 9 10 6 C 0.000000 7 H 2.181141 0.000000 8 H 2.189539 1.744442 0.000000 9 H 3.046343 3.052411 2.462567 0.000000 10 H 3.681619 2.458743 3.625526 3.040345 0.000000 11 H 4.398700 3.695837 4.158188 2.413524 1.824714 12 H 3.482830 4.899082 5.266085 4.307312 4.534783 13 H 2.753378 3.821412 4.667378 4.447012 3.776453 14 H 2.206574 3.954383 3.527729 2.788917 4.447012 15 H 1.084145 2.868372 2.287854 3.527729 4.667378 16 H 1.083095 2.266088 2.868372 3.954383 3.821412 11 12 13 14 15 11 H 0.000000 12 H 4.563721 0.000000 13 H 4.534783 1.824714 0.000000 14 H 4.307312 2.413524 3.040345 0.000000 15 H 5.266085 4.158188 3.625526 2.462567 0.000000 16 H 4.899082 3.695837 2.458743 3.052411 1.744442 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 5.0108630 2.6346370 1.9735504 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.3414392872 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.16D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000044 0.000134 0.000000 Rot= 1.000000 0.000000 0.000000 0.000120 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723195. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.681366960 A.U. after 10 cycles NFock= 10 Conv=0.26D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699008. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.28D-02 4.21D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.91D-03 1.21D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.06D-05 6.66D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.11D-07 5.50D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.61D-10 4.95D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.08D-12 3.14D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.50D-14 1.47D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000031846 -0.000358288 -0.000024112 2 6 0.000166901 -0.000494000 0.000076477 3 6 -0.000215090 0.000807134 0.001837598 4 6 -0.000215090 0.000807134 -0.001837598 5 6 0.000166901 -0.000494000 -0.000076478 6 6 0.000031846 -0.000358288 0.000024112 7 1 0.000010170 -0.000034829 0.000003280 8 1 -0.000001384 -0.000029011 -0.000002273 9 1 -0.000096739 -0.000170731 -0.000115917 10 1 0.000111816 0.000219710 0.000290729 11 1 -0.000007520 0.000060014 0.000169596 12 1 -0.000007521 0.000060014 -0.000169596 13 1 0.000111816 0.000219710 -0.000290729 14 1 -0.000096739 -0.000170731 0.000115917 15 1 -0.000001384 -0.000029011 0.000002273 16 1 0.000010170 -0.000034829 -0.000003280 ------------------------------------------------------------------- Cartesian Forces: Max 0.001837598 RMS 0.000443191 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000209 at pt 37 Maximum DWI gradient std dev = 0.059230787 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29058 NET REACTION COORDINATE UP TO THIS POINT = 9.87709 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.706255 0.929934 0.790532 2 6 0 0.430862 0.142216 1.396079 3 6 0 0.308769 -1.064543 1.905087 4 6 0 0.308769 -1.064543 -1.905087 5 6 0 0.430862 0.142216 -1.396079 6 6 0 -0.706255 0.929934 -0.790532 7 1 0 -1.645313 0.513272 1.133537 8 1 0 -0.661839 1.954094 1.143694 9 1 0 1.397647 0.614486 1.375361 10 1 0 -0.636846 -1.574764 1.933317 11 1 0 1.148956 -1.597672 2.307476 12 1 0 1.148956 -1.597672 -2.307476 13 1 0 -0.636846 -1.574764 -1.933317 14 1 0 1.397647 0.614486 -1.375361 15 1 0 -0.661839 1.954094 -1.143694 16 1 0 -1.645313 0.513272 -1.133537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510041 0.000000 3 C 2.500089 1.315394 0.000000 4 C 3.503509 3.516941 3.810175 0.000000 5 C 2.587432 2.792158 3.516941 1.315394 0.000000 6 C 1.581064 2.587432 3.503509 2.500089 1.510041 7 H 1.083093 2.125350 2.627399 3.942229 3.293500 8 H 1.084250 2.130867 3.260976 4.398786 3.305654 9 H 2.206340 1.076170 2.070122 3.842673 2.972977 10 H 2.753958 2.092043 1.074853 3.985958 3.895240 11 H 3.483062 2.091295 1.073340 4.328491 4.154418 12 H 4.407750 4.154418 4.328491 1.073340 2.091295 13 H 3.701038 3.895240 3.985958 1.074853 2.092043 14 H 3.035952 2.972977 3.842673 2.070122 1.076170 15 H 2.189088 3.305654 4.398786 3.260976 2.130867 16 H 2.181164 3.293500 3.942229 2.627399 2.125350 6 7 8 9 10 6 C 0.000000 7 H 2.181164 0.000000 8 H 2.189088 1.744503 0.000000 9 H 3.035952 3.054231 2.467732 0.000000 10 H 3.701038 2.452865 3.616208 3.040278 0.000000 11 H 4.407750 3.693530 4.153120 2.413365 1.824722 12 H 3.483062 4.909643 5.273007 4.303346 4.601515 13 H 2.753958 3.844800 4.682036 4.458624 3.866633 14 H 2.206340 3.945176 3.518760 2.750722 4.458624 15 H 1.084250 2.868618 2.287389 3.518760 4.682036 16 H 1.083093 2.267073 2.868618 3.945176 3.844800 11 12 13 14 15 11 H 0.000000 12 H 4.614953 0.000000 13 H 4.601515 1.824722 0.000000 14 H 4.303346 2.413365 3.040278 0.000000 15 H 5.273007 4.153120 3.616208 2.467732 0.000000 16 H 4.909643 3.693530 2.452865 3.054231 1.744503 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 5.0517510 2.5987053 1.9593045 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.1281461641 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.18D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000045 0.000155 0.000000 Rot= 1.000000 0.000000 0.000000 0.000122 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723195. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.681649656 A.U. after 10 cycles NFock= 10 Conv=0.25D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699008. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.25D-02 4.16D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.88D-03 1.19D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.03D-05 6.64D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-07 5.53D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.54D-10 5.01D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.05D-12 3.19D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.49D-14 1.49D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 289 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000037664 -0.000331815 -0.000019393 2 6 0.000135152 -0.000477707 0.000125470 3 6 -0.000189670 0.000763176 0.001641942 4 6 -0.000189670 0.000763176 -0.001641942 5 6 0.000135152 -0.000477707 -0.000125470 6 6 0.000037664 -0.000331815 0.000019393 7 1 0.000008824 -0.000030346 0.000002328 8 1 0.000000313 -0.000026631 -0.000002691 9 1 -0.000091720 -0.000157616 -0.000089863 10 1 0.000106391 0.000203117 0.000249795 11 1 -0.000006955 0.000057823 0.000155337 12 1 -0.000006955 0.000057823 -0.000155337 13 1 0.000106391 0.000203117 -0.000249795 14 1 -0.000091720 -0.000157617 0.000089863 15 1 0.000000313 -0.000026631 0.000002691 16 1 0.000008824 -0.000030346 -0.000002328 ------------------------------------------------------------------- Cartesian Forces: Max 0.001641942 RMS 0.000401769 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000199 at pt 41 Maximum DWI gradient std dev = 0.061386665 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29058 NET REACTION COORDINATE UP TO THIS POINT = 10.16767 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.705589 0.925218 0.790233 2 6 0 0.432246 0.139000 1.396387 3 6 0 0.306819 -1.056979 1.929544 4 6 0 0.306819 -1.056979 -1.929544 5 6 0 0.432246 0.139000 -1.396387 6 6 0 -0.705589 0.925218 -0.790233 7 1 0 -1.644164 0.508056 1.133953 8 1 0 -0.661585 1.949519 1.143359 9 1 0 1.401945 0.604041 1.357899 10 1 0 -0.642078 -1.559517 1.977428 11 1 0 1.147294 -1.588304 2.333721 12 1 0 1.147294 -1.588304 -2.333721 13 1 0 -0.642078 -1.559517 -1.977428 14 1 0 1.401945 0.604041 -1.357899 15 1 0 -0.661585 1.949519 -1.143359 16 1 0 -1.644164 0.508056 -1.133953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510043 0.000000 3 C 2.500420 1.315429 0.000000 4 C 3.514436 3.536653 3.859088 0.000000 5 C 2.587299 2.792775 3.536653 1.315429 0.000000 6 C 1.580467 2.587299 3.514436 2.500420 1.510043 7 H 1.083092 2.125218 2.624620 3.954830 3.293979 8 H 1.084355 2.130368 3.254984 4.406764 3.305261 9 H 2.206150 1.076132 2.070040 3.842599 2.956801 10 H 2.754519 2.092066 1.074822 4.051837 3.927055 11 H 3.483292 2.091284 1.073342 4.377685 4.172359 12 H 4.417019 4.172359 4.377685 1.073342 2.091284 13 H 3.719932 3.927055 4.051837 1.074822 2.092066 14 H 3.026438 2.956801 3.842599 2.070040 1.076132 15 H 2.188586 3.305261 4.406764 3.254984 2.130368 16 H 2.181155 3.293979 3.954830 2.624620 2.125218 6 7 8 9 10 6 C 0.000000 7 H 2.181155 0.000000 8 H 2.188586 1.744524 0.000000 9 H 3.026438 3.055837 2.472750 0.000000 10 H 3.719932 2.447547 3.606853 3.040202 0.000000 11 H 4.417019 3.691396 4.147915 2.413183 1.824726 12 H 3.483292 4.920541 5.279992 4.301079 4.667835 13 H 2.754519 3.867780 4.696065 4.470282 3.954856 14 H 2.206150 3.936663 3.510663 2.715798 4.470282 15 H 1.084355 2.868697 2.286718 3.510663 4.696065 16 H 1.083092 2.267905 2.868697 3.936663 3.867780 11 12 13 14 15 11 H 0.000000 12 H 4.667441 0.000000 13 H 4.667835 1.824726 0.000000 14 H 4.301079 2.413183 3.040202 0.000000 15 H 5.279992 4.147915 3.606853 2.472750 0.000000 16 H 4.920541 3.691396 2.447547 3.055837 1.744524 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 5.0948703 2.5627188 1.9446971 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.9091503614 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.20D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000048 0.000174 0.000000 Rot= 1.000000 0.000000 0.000000 0.000124 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723131. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.681902400 A.U. after 10 cycles NFock= 10 Conv=0.24D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698916. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.22D-02 4.18D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.84D-03 1.17D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.99D-05 6.62D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.09D-07 5.55D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.45D-10 5.05D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.05D-12 3.24D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.48D-14 1.50D-08. InvSVY: IOpt=1 It= 1 EMax= 6.38D-16 Solved reduced A of dimension 289 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000041297 -0.000305204 -0.000014977 2 6 0.000108348 -0.000457774 0.000164220 3 6 -0.000166367 0.000716402 0.001450722 4 6 -0.000166367 0.000716402 -0.001450722 5 6 0.000108348 -0.000457774 -0.000164220 6 6 0.000041297 -0.000305204 0.000014977 7 1 0.000007638 -0.000026373 0.000001482 8 1 0.000001512 -0.000024311 -0.000002963 9 1 -0.000086077 -0.000144458 -0.000067473 10 1 0.000100135 0.000186344 0.000212036 11 1 -0.000006486 0.000055373 0.000140413 12 1 -0.000006486 0.000055373 -0.000140413 13 1 0.000100135 0.000186344 -0.000212036 14 1 -0.000086077 -0.000144458 0.000067473 15 1 0.000001512 -0.000024310 0.000002963 16 1 0.000007638 -0.000026373 -0.000001482 ------------------------------------------------------------------- Cartesian Forces: Max 0.001450722 RMS 0.000361454 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000179 at pt 47 Maximum DWI gradient std dev = 0.063944573 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29059 NET REACTION COORDINATE UP TO THIS POINT = 10.45825 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.704791 0.920365 0.789957 2 6 0 0.433502 0.135667 1.397241 3 6 0 0.304871 -1.049196 1.954032 4 6 0 0.304871 -1.049196 -1.954032 5 6 0 0.433502 0.135667 -1.397241 6 6 0 -0.704791 0.920365 -0.789957 7 1 0 -1.643007 0.502900 1.134293 8 1 0 -0.661160 1.944846 1.142926 9 1 0 1.405846 0.593343 1.341978 10 1 0 -0.646990 -1.543882 2.020567 11 1 0 1.145455 -1.578593 2.360513 12 1 0 1.145455 -1.578593 -2.360513 13 1 0 -0.646990 -1.543882 -2.020567 14 1 0 1.405846 0.593343 -1.341978 15 1 0 -0.661160 1.944846 -1.142926 16 1 0 -1.643007 0.502900 -1.134293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510052 0.000000 3 C 2.500731 1.315470 0.000000 4 C 3.525345 3.556892 3.908064 0.000000 5 C 2.587527 2.794483 3.556892 1.315470 0.000000 6 C 1.579913 2.587527 3.525345 2.500731 1.510052 7 H 1.083094 2.125063 2.622061 3.967491 3.294756 8 H 1.084460 2.129810 3.248906 4.414595 3.305127 9 H 2.206006 1.076092 2.069949 3.843665 2.942489 10 H 2.755042 2.092100 1.074793 4.116818 3.958505 11 H 3.483510 2.091280 1.073345 4.427431 4.191215 12 H 4.426472 4.191215 4.427431 1.073345 2.091280 13 H 3.738301 3.958505 4.116818 1.074793 2.092100 14 H 3.017760 2.942489 3.843665 2.069949 1.076092 15 H 2.188036 3.305127 4.414595 3.248906 2.129810 16 H 2.181115 3.294756 3.967491 2.622061 2.125063 6 7 8 9 10 6 C 0.000000 7 H 2.181115 0.000000 8 H 2.188036 1.744507 0.000000 9 H 3.017760 3.057257 2.477639 0.000000 10 H 3.738301 2.442714 3.597454 3.040123 0.000000 11 H 4.426472 3.689410 4.142583 2.412990 1.824727 12 H 3.483510 4.931714 5.287018 4.300412 4.733701 13 H 2.755042 3.890310 4.709470 4.482028 4.041134 14 H 2.206006 3.928817 3.503402 2.683956 4.482028 15 H 1.084460 2.868616 2.285853 3.503402 4.709470 16 H 1.083094 2.268586 2.868616 3.928817 3.890310 11 12 13 14 15 11 H 0.000000 12 H 4.721026 0.000000 13 H 4.733701 1.824727 0.000000 14 H 4.300412 2.412990 3.040123 0.000000 15 H 5.287018 4.142583 3.597454 2.477639 0.000000 16 H 4.931714 3.689410 2.442714 3.057257 1.744507 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 5.1402186 2.5267844 1.9297942 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.6851221677 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.21D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000051 0.000192 0.000000 Rot= 1.000000 0.000000 0.000000 0.000126 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723187. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.682126353 A.U. after 10 cycles NFock= 10 Conv=0.23D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698992. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.21D-02 4.20D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.81D-03 1.15D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.95D-05 6.59D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-07 5.54D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.33D-10 5.10D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.04D-12 3.28D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.47D-14 1.50D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 289 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000042622 -0.000278097 -0.000010987 2 6 0.000086164 -0.000435637 0.000191875 3 6 -0.000144995 0.000667792 0.001264463 4 6 -0.000144995 0.000667792 -0.001264463 5 6 0.000086164 -0.000435637 -0.000191875 6 6 0.000042622 -0.000278097 0.000010987 7 1 0.000006585 -0.000022800 0.000000782 8 1 0.000002313 -0.000022020 -0.000003093 9 1 -0.000080691 -0.000131974 -0.000048726 10 1 0.000094057 0.000170180 0.000177541 11 1 -0.000006054 0.000052556 0.000124921 12 1 -0.000006055 0.000052556 -0.000124921 13 1 0.000094057 0.000170180 -0.000177541 14 1 -0.000080691 -0.000131974 0.000048726 15 1 0.000002313 -0.000022020 0.000003093 16 1 0.000006585 -0.000022800 -0.000000782 ------------------------------------------------------------------- Cartesian Forces: Max 0.001264463 RMS 0.000322376 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000164 at pt 47 Maximum DWI gradient std dev = 0.067380274 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29059 NET REACTION COORDINATE UP TO THIS POINT = 10.74884 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.703873 0.915373 0.789701 2 6 0 0.434650 0.132221 1.398588 3 6 0 0.302917 -1.041197 1.978518 4 6 0 0.302917 -1.041197 -1.978518 5 6 0 0.434650 0.132221 -1.398588 6 6 0 -0.703873 0.915373 -0.789701 7 1 0 -1.641840 0.497776 1.134565 8 1 0 -0.660590 1.940070 1.142406 9 1 0 1.409415 0.582395 1.327441 10 1 0 -0.651640 -1.527865 2.062781 11 1 0 1.143454 -1.568550 2.387749 12 1 0 1.143454 -1.568550 -2.387749 13 1 0 -0.651640 -1.527865 -2.062781 14 1 0 1.409415 0.582395 -1.327441 15 1 0 -0.660590 1.940070 -1.142406 16 1 0 -1.641840 0.497776 -1.134565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510068 0.000000 3 C 2.501016 1.315516 0.000000 4 C 3.536217 3.577584 3.957035 0.000000 5 C 2.588082 2.797176 3.577584 1.315516 0.000000 6 C 1.579402 2.588082 3.536217 2.501016 1.510068 7 H 1.083098 2.124888 2.619690 3.980176 3.295801 8 H 1.084563 2.129201 3.242743 4.422269 3.305226 9 H 2.205907 1.076051 2.069853 3.845744 2.929856 10 H 2.755517 2.092143 1.074768 4.180924 3.989610 11 H 3.483712 2.091283 1.073347 4.477599 4.210864 12 H 4.436066 4.210864 4.477599 1.073347 2.091283 13 H 3.756168 3.989610 4.180924 1.074768 2.092143 14 H 3.009842 2.929856 3.845744 2.069853 1.076051 15 H 2.187445 3.305226 4.422269 3.242743 2.129201 16 H 2.181047 3.295801 3.980176 2.619690 2.124888 6 7 8 9 10 6 C 0.000000 7 H 2.181047 0.000000 8 H 2.187445 1.744456 0.000000 9 H 3.009842 3.058516 2.482426 0.000000 10 H 3.756168 2.438299 3.588000 3.040045 0.000000 11 H 4.436066 3.687552 4.137133 2.412790 1.824726 12 H 3.483712 4.943102 5.294052 4.301155 4.799088 13 H 2.755517 3.912382 4.722274 4.493857 4.125563 14 H 2.205907 3.921579 3.496905 2.654881 4.493857 15 H 1.084563 2.868390 2.284812 3.496905 4.722274 16 H 1.083098 2.269129 2.868390 3.921579 3.912382 11 12 13 14 15 11 H 0.000000 12 H 4.775499 0.000000 13 H 4.799088 1.824726 0.000000 14 H 4.301155 2.412790 3.040045 0.000000 15 H 5.294052 4.137133 3.588000 2.482426 0.000000 16 H 4.943102 3.687552 2.438299 3.058516 1.744456 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 5.1877899 2.4910303 1.9146716 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.4571987471 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.23D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000054 0.000208 0.000000 Rot= 1.000000 0.000000 0.000000 0.000128 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723106. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.682322695 A.U. after 10 cycles NFock= 10 Conv=0.22D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698896. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.22D-02 4.22D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.77D-03 1.14D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.91D-05 6.56D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.06D-07 5.50D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.20D-10 5.15D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.03D-12 3.32D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.46D-14 1.54D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 289 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000041795 -0.000250333 -0.000007476 2 6 0.000067992 -0.000412384 0.000209173 3 6 -0.000125344 0.000618131 0.001083802 4 6 -0.000125344 0.000618131 -0.001083802 5 6 0.000067992 -0.000412384 -0.000209173 6 6 0.000041795 -0.000250333 0.000007476 7 1 0.000005638 -0.000019528 0.000000234 8 1 0.000002806 -0.000019739 -0.000003099 9 1 -0.000076097 -0.000120530 -0.000033223 10 1 0.000088801 0.000155061 0.000146115 11 1 -0.000005591 0.000049322 0.000109089 12 1 -0.000005591 0.000049322 -0.000109089 13 1 0.000088801 0.000155061 -0.000146115 14 1 -0.000076097 -0.000120531 0.000033223 15 1 0.000002806 -0.000019739 0.000003099 16 1 0.000005638 -0.000019528 -0.000000234 ------------------------------------------------------------------- Cartesian Forces: Max 0.001083802 RMS 0.000284694 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000158 at pt 13 Maximum DWI gradient std dev = 0.072241299 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29059 NET REACTION COORDINATE UP TO THIS POINT = 11.03944 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.702847 0.910247 0.789465 2 6 0 0.435707 0.128665 1.400363 3 6 0 0.300954 -1.032982 2.002969 4 6 0 0.300954 -1.032982 -2.002969 5 6 0 0.435707 0.128665 -1.400363 6 6 0 -0.702847 0.910247 -0.789465 7 1 0 -1.640662 0.492663 1.134776 8 1 0 -0.659891 1.935190 1.141808 9 1 0 1.412707 0.571186 1.314105 10 1 0 -0.656077 -1.511453 2.104144 11 1 0 1.141311 -1.558192 2.415321 12 1 0 1.141311 -1.558192 -2.415321 13 1 0 -0.656077 -1.511453 -2.104144 14 1 0 1.412707 0.571186 -1.314105 15 1 0 -0.659891 1.935190 -1.141808 16 1 0 -1.640662 0.492663 -1.134776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510090 0.000000 3 C 2.501269 1.315567 0.000000 4 C 3.547033 3.598646 4.005938 0.000000 5 C 2.588923 2.800726 3.598646 1.315567 0.000000 6 C 1.578930 2.588923 3.547033 2.501269 1.510090 7 H 1.083103 2.124697 2.617485 3.992857 3.297079 8 H 1.084666 2.128548 3.236490 4.429773 3.305525 9 H 2.205851 1.076008 2.069755 3.848679 2.918680 10 H 2.755939 2.092197 1.074746 4.244198 4.020392 11 H 3.483894 2.091293 1.073349 4.528061 4.231171 12 H 4.445758 4.231171 4.528061 1.073349 2.091293 13 H 3.773564 4.020392 4.244198 1.074746 2.092197 14 H 3.002589 2.918680 3.848679 2.069755 1.076008 15 H 2.186817 3.305525 4.429773 3.236490 2.128548 16 H 2.180957 3.297079 3.992857 2.617485 2.124697 6 7 8 9 10 6 C 0.000000 7 H 2.180957 0.000000 8 H 2.186817 1.744375 0.000000 9 H 3.002589 3.059638 2.487138 0.000000 10 H 3.773564 2.434248 3.578471 3.039969 0.000000 11 H 4.445758 3.685807 4.131571 2.412589 1.824724 12 H 3.483894 4.954651 5.301057 4.303084 4.863985 13 H 2.755939 3.934017 4.734508 4.505738 4.208288 14 H 2.205851 3.914875 3.491085 2.628211 4.505738 15 H 1.084666 2.868035 2.283615 3.491085 4.734508 16 H 1.083103 2.269552 2.868035 3.914875 3.934017 11 12 13 14 15 11 H 0.000000 12 H 4.830643 0.000000 13 H 4.863985 1.824724 0.000000 14 H 4.303084 2.412589 3.039969 0.000000 15 H 5.301057 4.131571 3.578471 2.487138 0.000000 16 H 4.954651 3.685807 2.434248 3.059638 1.744375 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 5.2375839 2.4555826 1.8994030 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.2266798688 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.25D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000057 0.000223 0.000000 Rot= 1.000000 0.000000 0.000000 0.000131 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723106. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.682492582 A.U. after 10 cycles NFock= 10 Conv=0.21D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698896. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.23D-02 4.24D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.74D-03 1.12D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.87D-05 6.53D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.05D-07 5.42D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.06D-10 5.19D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.02D-12 3.36D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.45D-14 1.58D-08. InvSVY: IOpt=1 It= 1 EMax= 5.83D-16 Solved reduced A of dimension 289 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000039136 -0.000221903 -0.000004440 2 6 0.000053129 -0.000388676 0.000217743 3 6 -0.000107199 0.000567927 0.000909277 4 6 -0.000107199 0.000567927 -0.000909277 5 6 0.000053129 -0.000388676 -0.000217743 6 6 0.000039136 -0.000221903 0.000004440 7 1 0.000004776 -0.000016482 -0.000000180 8 1 0.000003061 -0.000017455 -0.000003001 9 1 -0.000072505 -0.000110195 -0.000020399 10 1 0.000084647 0.000141106 0.000117405 11 1 -0.000005044 0.000045676 0.000093180 12 1 -0.000005044 0.000045676 -0.000093180 13 1 0.000084647 0.000141106 -0.000117405 14 1 -0.000072505 -0.000110195 0.000020399 15 1 0.000003061 -0.000017455 0.000003001 16 1 0.000004776 -0.000016482 0.000000180 ------------------------------------------------------------------- Cartesian Forces: Max 0.000909277 RMS 0.000248579 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000150 at pt 13 Maximum DWI gradient std dev = 0.079186552 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29060 NET REACTION COORDINATE UP TO THIS POINT = 11.33003 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.701728 0.904988 0.789247 2 6 0 0.436684 0.124997 1.402504 3 6 0 0.298981 -1.024550 2.027359 4 6 0 0.298981 -1.024550 -2.027359 5 6 0 0.436684 0.124997 -1.402504 6 6 0 -0.701728 0.904988 -0.789247 7 1 0 -1.639475 0.487549 1.134938 8 1 0 -0.659077 1.930205 1.141140 9 1 0 1.415765 0.559692 1.301795 10 1 0 -0.660336 -1.494629 2.144733 11 1 0 1.139045 -1.547532 2.443129 12 1 0 1.139045 -1.547532 -2.443129 13 1 0 -0.660336 -1.494629 -2.144733 14 1 0 1.415765 0.559692 -1.301795 15 1 0 -0.659077 1.930205 -1.141140 16 1 0 -1.639475 0.487549 -1.134938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510117 0.000000 3 C 2.501490 1.315623 0.000000 4 C 3.557780 3.619997 4.054718 0.000000 5 C 2.590007 2.805007 3.619997 1.315623 0.000000 6 C 1.578493 2.590007 3.557780 2.501490 1.510117 7 H 1.083109 2.124493 2.615429 4.005518 3.298558 8 H 1.084767 2.127858 3.230145 4.437098 3.305993 9 H 2.205836 1.075966 2.069655 3.852310 2.908744 10 H 2.756305 2.092258 1.074727 4.306694 4.050868 11 H 3.484053 2.091307 1.073351 4.578698 4.252006 12 H 4.455508 4.252006 4.578698 1.073351 2.091307 13 H 3.790529 4.050868 4.306694 1.074727 2.092258 14 H 2.995908 2.908744 3.852310 2.069655 1.075966 15 H 2.186157 3.305993 4.437098 3.230145 2.127858 16 H 2.180850 3.298558 4.005518 2.615429 2.124493 6 7 8 9 10 6 C 0.000000 7 H 2.180850 0.000000 8 H 2.186157 1.744269 0.000000 9 H 2.995908 3.060643 2.491804 0.000000 10 H 3.790529 2.430521 3.568850 3.039897 0.000000 11 H 4.455508 3.684168 4.125902 2.412387 1.824721 12 H 3.484053 4.966315 5.308001 4.305975 4.928392 13 H 2.756305 3.955248 4.746204 4.517630 4.289466 14 H 2.205836 3.908627 3.485858 2.603590 4.517630 15 H 1.084767 2.867571 2.282280 3.485858 4.746204 16 H 1.083109 2.269875 2.867571 3.908627 3.955248 11 12 13 14 15 11 H 0.000000 12 H 4.886258 0.000000 13 H 4.928392 1.824721 0.000000 14 H 4.305975 2.412387 3.039897 0.000000 15 H 5.308001 4.125902 3.568850 2.491804 0.000000 16 H 4.966315 3.684168 2.430521 3.060643 1.744269 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 5.2896103 2.4205518 1.8840538 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.9948040940 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.27D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000059 0.000236 0.000000 Rot= 1.000000 0.000000 0.000000 0.000134 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723052. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.682637121 A.U. after 10 cycles NFock= 10 Conv=0.21D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698832. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.24D-02 4.26D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.70D-03 1.10D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.83D-05 6.49D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.03D-07 5.30D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.90D-10 5.23D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.01D-12 3.40D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.43D-14 1.63D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 289 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000035011 -0.000192882 -0.000001842 2 6 0.000040917 -0.000364807 0.000219460 3 6 -0.000090357 0.000517425 0.000741233 4 6 -0.000090357 0.000517425 -0.000741233 5 6 0.000040917 -0.000364806 -0.000219460 6 6 0.000035011 -0.000192882 0.000001842 7 1 0.000003982 -0.000013607 -0.000000487 8 1 0.000003127 -0.000015162 -0.000002821 9 1 -0.000069898 -0.000100849 -0.000009681 10 1 0.000081608 0.000128223 0.000091019 11 1 -0.000004390 0.000041658 0.000077423 12 1 -0.000004390 0.000041658 -0.000077423 13 1 0.000081608 0.000128223 -0.000091019 14 1 -0.000069898 -0.000100849 0.000009681 15 1 0.000003127 -0.000015162 0.000002821 16 1 0.000003982 -0.000013607 0.000000487 ------------------------------------------------------------------- Cartesian Forces: Max 0.000741233 RMS 0.000214224 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000147 at pt 9 Maximum DWI gradient std dev = 0.089128567 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29060 NET REACTION COORDINATE UP TO THIS POINT = 11.62063 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.700527 0.899600 0.789045 2 6 0 0.437592 0.121212 1.404954 3 6 0 0.296998 -1.015897 2.051665 4 6 0 0.296998 -1.015897 -2.051665 5 6 0 0.437592 0.121212 -1.404954 6 6 0 -0.700527 0.899600 -0.789045 7 1 0 -1.638281 0.482427 1.135058 8 1 0 -0.658153 1.925115 1.140412 9 1 0 1.418625 0.547885 1.290353 10 1 0 -0.664444 -1.477370 2.184623 11 1 0 1.136674 -1.536584 2.471087 12 1 0 1.136674 -1.536584 -2.471087 13 1 0 -0.664444 -1.477370 -2.184623 14 1 0 1.418625 0.547885 -1.290353 15 1 0 -0.658153 1.925115 -1.140412 16 1 0 -1.638281 0.482427 -1.135058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510148 0.000000 3 C 2.501678 1.315682 0.000000 4 C 3.568447 3.641565 4.103330 0.000000 5 C 2.591299 2.809907 3.641565 1.315682 0.000000 6 C 1.578090 2.591299 3.568447 2.501678 1.510148 7 H 1.083116 2.124281 2.613512 4.018144 3.300210 8 H 1.084867 2.127136 3.223701 4.444234 3.306601 9 H 2.205860 1.075922 2.069555 3.856494 2.899854 10 H 2.756615 2.092327 1.074712 4.368462 4.081055 11 H 3.484188 2.091326 1.073353 4.629412 4.273253 12 H 4.465284 4.273253 4.629412 1.073353 2.091326 13 H 3.807097 4.081055 4.368462 1.074712 2.092327 14 H 2.989717 2.899854 3.856494 2.069555 1.075922 15 H 2.185470 3.306601 4.444234 3.223701 2.127136 16 H 2.180731 3.300210 4.018144 2.613512 2.124281 6 7 8 9 10 6 C 0.000000 7 H 2.180731 0.000000 8 H 2.185470 1.744142 0.000000 9 H 2.989717 3.061548 2.496449 0.000000 10 H 3.807097 2.427086 3.559118 3.039828 0.000000 11 H 4.465284 3.682628 4.120129 2.412185 1.824718 12 H 3.484188 4.978058 5.314855 4.309633 4.992310 13 H 2.756615 3.976109 4.757394 4.529491 4.369245 14 H 2.205860 3.902766 3.481148 2.580706 4.529491 15 H 1.084867 2.867013 2.280823 3.481148 4.757394 16 H 1.083116 2.270116 2.867013 3.902766 3.976109 11 12 13 14 15 11 H 0.000000 12 H 4.942173 0.000000 13 H 4.992310 1.824718 0.000000 14 H 4.309633 2.412185 3.039828 0.000000 15 H 5.314855 4.120129 3.559118 2.496449 0.000000 16 H 4.978058 3.682628 2.427086 3.061548 1.744142 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 5.3438906 2.3860263 1.8686775 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.7626305723 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.29D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000061 0.000248 0.000000 Rot= 1.000000 0.000000 0.000000 0.000138 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723052. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.682757355 A.U. after 10 cycles NFock= 10 Conv=0.20D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698832. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.24D-02 4.28D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.66D-03 1.08D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.79D-05 6.46D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.01D-07 5.11D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.79D-10 5.27D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.99D-12 3.44D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.42D-14 1.68D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 289 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000029756 -0.000163371 0.000000373 2 6 0.000030809 -0.000340835 0.000216022 3 6 -0.000074635 0.000466682 0.000579796 4 6 -0.000074635 0.000466682 -0.000579796 5 6 0.000030809 -0.000340835 -0.000216022 6 6 0.000029757 -0.000163371 -0.000000373 7 1 0.000003246 -0.000010870 -0.000000713 8 1 0.000003040 -0.000012857 -0.000002577 9 1 -0.000068146 -0.000092292 -0.000000582 10 1 0.000079555 0.000116221 0.000066597 11 1 -0.000003626 0.000037322 0.000061984 12 1 -0.000003626 0.000037322 -0.000061984 13 1 0.000079555 0.000116221 -0.000066597 14 1 -0.000068146 -0.000092292 0.000000582 15 1 0.000003040 -0.000012857 0.000002577 16 1 0.000003246 -0.000010870 0.000000713 ------------------------------------------------------------------- Cartesian Forces: Max 0.000579796 RMS 0.000181874 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000134 at pt 17 Maximum DWI gradient std dev = 0.103507838 at pt 142 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29060 NET REACTION COORDINATE UP TO THIS POINT = 11.91123 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.699254 0.894087 0.788858 2 6 0 0.438439 0.117306 1.407665 3 6 0 0.295007 -1.007021 2.075870 4 6 0 0.295007 -1.007021 -2.075870 5 6 0 0.438439 0.117306 -1.407665 6 6 0 -0.699254 0.894087 -0.788858 7 1 0 -1.637083 0.477289 1.135146 8 1 0 -0.657127 1.919921 1.139629 9 1 0 1.421312 0.535739 1.279650 10 1 0 -0.668422 -1.459655 2.223875 11 1 0 1.134214 -1.525359 2.499125 12 1 0 1.134214 -1.525359 -2.499125 13 1 0 -0.668422 -1.459655 -2.223875 14 1 0 1.421312 0.535739 -1.279650 15 1 0 -0.657127 1.919921 -1.139629 16 1 0 -1.637083 0.477289 -1.135146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510184 0.000000 3 C 2.501832 1.315744 0.000000 4 C 3.579027 3.663291 4.151740 0.000000 5 C 2.592768 2.815331 3.663291 1.315744 0.000000 6 C 1.577716 2.592768 3.579027 2.501832 1.510184 7 H 1.083124 2.124063 2.611725 4.030728 3.302009 8 H 1.084965 2.126388 3.217156 4.451177 3.307324 9 H 2.205921 1.075878 2.069453 3.861112 2.891849 10 H 2.756869 2.092402 1.074699 4.429547 4.110965 11 H 3.484299 2.091348 1.073354 4.680120 4.294818 12 H 4.475059 4.294818 4.680120 1.073354 2.091348 13 H 3.823299 4.110965 4.429547 1.074699 2.092402 14 H 2.983947 2.891849 3.861112 2.069453 1.075878 15 H 2.184759 3.307324 4.451177 3.217156 2.126388 16 H 2.180604 3.302009 4.030728 2.611725 2.124063 6 7 8 9 10 6 C 0.000000 7 H 2.180604 0.000000 8 H 2.184759 1.743995 0.000000 9 H 2.983947 3.062364 2.501094 0.000000 10 H 3.823299 2.423920 3.549260 3.039761 0.000000 11 H 4.475059 3.681185 4.114253 2.411984 1.824713 12 H 3.484299 4.989850 5.321596 4.313895 5.055744 13 H 2.756869 3.996633 4.768105 4.541285 4.447751 14 H 2.205921 3.897234 3.476892 2.559300 4.541285 15 H 1.084965 2.866374 2.279259 3.476892 4.768105 16 H 1.083124 2.270291 2.866374 3.897234 3.996633 11 12 13 14 15 11 H 0.000000 12 H 4.998249 0.000000 13 H 5.055744 1.824713 0.000000 14 H 4.313895 2.411984 3.039761 0.000000 15 H 5.321596 4.114253 3.549260 2.501094 0.000000 16 H 4.989850 3.681185 2.423920 3.062364 1.743995 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 5.4004565 2.3520741 1.8533169 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.5310101172 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.31D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000062 0.000259 0.000000 Rot= 1.000000 0.000000 0.000000 0.000143 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723052. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.682854251 A.U. after 10 cycles NFock= 10 Conv=0.20D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698832. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.25D-02 4.29D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.63D-03 1.06D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.75D-05 6.42D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.96D-08 4.84D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.78D-10 5.31D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.98D-12 3.47D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.41D-14 1.73D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 289 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000023647 -0.000133454 0.000002258 2 6 0.000022380 -0.000316705 0.000208782 3 6 -0.000059874 0.000415653 0.000424911 4 6 -0.000059874 0.000415653 -0.000424911 5 6 0.000022380 -0.000316705 -0.000208782 6 6 0.000023647 -0.000133454 -0.000002258 7 1 0.000002561 -0.000008245 -0.000000881 8 1 0.000002824 -0.000010541 -0.000002282 9 1 -0.000067091 -0.000084320 0.000007277 10 1 0.000078318 0.000104891 0.000043836 11 1 -0.000002765 0.000032720 0.000046968 12 1 -0.000002765 0.000032720 -0.000046968 13 1 0.000078318 0.000104891 -0.000043836 14 1 -0.000067091 -0.000084320 -0.000007277 15 1 0.000002824 -0.000010541 0.000002282 16 1 0.000002561 -0.000008245 0.000000881 ------------------------------------------------------------------- Cartesian Forces: Max 0.000424911 RMS 0.000151915 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000130 at pt 15 Maximum DWI gradient std dev = 0.124909614 at pt 189 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29061 NET REACTION COORDINATE UP TO THIS POINT = 12.20184 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.697918 0.888453 0.788685 2 6 0 0.439228 0.113275 1.410600 3 6 0 0.293010 -0.997919 2.099958 4 6 0 0.293010 -0.997919 -2.099958 5 6 0 0.439228 0.113275 -1.410600 6 6 0 -0.697918 0.888453 -0.788685 7 1 0 -1.635883 0.472133 1.135206 8 1 0 -0.656001 1.914621 1.138799 9 1 0 1.423843 0.523231 1.269579 10 1 0 -0.672283 -1.441464 2.262544 11 1 0 1.131679 -1.513866 2.527186 12 1 0 1.131679 -1.513866 -2.527186 13 1 0 -0.672283 -1.441464 -2.262544 14 1 0 1.423843 0.523231 -1.269579 15 1 0 -0.656001 1.914621 -1.138799 16 1 0 -1.635883 0.472133 -1.135206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510225 0.000000 3 C 2.501954 1.315807 0.000000 4 C 3.589512 3.685126 4.199917 0.000000 5 C 2.594389 2.821200 3.685126 1.315807 0.000000 6 C 1.577369 2.594389 3.589512 2.501954 1.510225 7 H 1.083133 2.123842 2.610063 4.043262 3.303936 8 H 1.085062 2.125618 3.210505 4.457921 3.308143 9 H 2.206018 1.075833 2.069351 3.866066 2.884595 10 H 2.757069 2.092482 1.074689 4.489983 4.140610 11 H 3.484386 2.091373 1.073355 4.730754 4.316623 12 H 4.484814 4.316623 4.730754 1.073355 2.091373 13 H 3.839162 4.140610 4.489983 1.074689 2.092482 14 H 2.978540 2.884595 3.866066 2.069351 1.075833 15 H 2.184026 3.308143 4.457921 3.210505 2.125618 16 H 2.180472 3.303936 4.043262 2.610063 2.123842 6 7 8 9 10 6 C 0.000000 7 H 2.180472 0.000000 8 H 2.184026 1.743833 0.000000 9 H 2.978540 3.063101 2.505758 0.000000 10 H 3.839162 2.421006 3.539263 3.039696 0.000000 11 H 4.484814 3.679836 4.108277 2.411784 1.824707 12 H 3.484386 5.001670 5.328205 4.318628 5.118695 13 H 2.757069 4.016850 4.778358 4.552984 4.525087 14 H 2.206018 3.891982 3.473039 2.539158 4.552984 15 H 1.085062 2.865666 2.277597 3.473039 4.778358 16 H 1.083133 2.270412 2.865666 3.891982 4.016850 11 12 13 14 15 11 H 0.000000 12 H 5.054373 0.000000 13 H 5.118695 1.824707 0.000000 14 H 4.318628 2.411784 3.039696 0.000000 15 H 5.328205 4.108277 3.539263 2.505758 0.000000 16 H 5.001670 3.679836 2.421006 3.063101 1.743833 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4593486 2.3187453 1.8380057 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.3006083087 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.33D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000062 0.000269 0.000000 Rot= 1.000000 0.000000 0.000000 0.000148 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723052. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.682928703 A.U. after 10 cycles NFock= 10 Conv=0.19D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698832. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.26D-02 4.30D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.59D-03 1.04D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.71D-05 6.37D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.77D-08 4.84D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.78D-10 5.35D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.96D-12 3.51D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.40D-14 1.78D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 289 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000016890 -0.000103188 0.000003862 2 6 0.000015313 -0.000292325 0.000198759 3 6 -0.000045949 0.000364248 0.000276388 4 6 -0.000045948 0.000364248 -0.000276388 5 6 0.000015313 -0.000292325 -0.000198759 6 6 0.000016890 -0.000103188 -0.000003862 7 1 0.000001920 -0.000005714 -0.000001007 8 1 0.000002496 -0.000008212 -0.000001947 9 1 -0.000066593 -0.000076758 0.000014180 10 1 0.000077743 0.000094053 0.000022492 11 1 -0.000001821 0.000027896 0.000032432 12 1 -0.000001821 0.000027896 -0.000032432 13 1 0.000077743 0.000094053 -0.000022492 14 1 -0.000066593 -0.000076758 -0.000014180 15 1 0.000002496 -0.000008212 0.000001947 16 1 0.000001920 -0.000005714 0.000001007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000364248 RMS 0.000125032 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000131 at pt 29 Maximum DWI gradient std dev = 0.158568508 at pt 188 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29061 NET REACTION COORDINATE UP TO THIS POINT = 12.49245 # 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 -0.696525 0.882699 0.788524 2 6 0 0.439966 0.109115 1.413724 3 6 0 0.291009 -0.988590 2.123918 4 6 0 0.291009 -0.988590 -2.123918 5 6 0 0.439966 0.109115 -1.413724 6 6 0 -0.696525 0.882699 -0.788524 7 1 0 -1.634683 0.466956 1.135245 8 1 0 -0.654778 1.909218 1.137924 9 1 0 1.426233 0.510339 1.260053 10 1 0 -0.676037 -1.422780 2.300671 11 1 0 1.129079 -1.502113 2.555225 12 1 0 1.129079 -1.502113 -2.555225 13 1 0 -0.676037 -1.422780 -2.300671 14 1 0 1.426233 0.510339 -1.260053 15 1 0 -0.654778 1.909218 -1.137924 16 1 0 -1.634683 0.466956 -1.135245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510271 0.000000 3 C 2.502044 1.315872 0.000000 4 C 3.599898 3.707028 4.247835 0.000000 5 C 2.596139 2.827449 3.707028 1.315872 0.000000 6 C 1.577047 2.596139 3.599898 2.502044 1.510271 7 H 1.083143 2.123622 2.608521 4.055742 3.305974 8 H 1.085157 2.124830 3.203746 4.464462 3.309040 9 H 2.206149 1.075787 2.069247 3.871276 2.877983 10 H 2.757216 2.092566 1.074681 4.549800 4.169999 11 H 3.484450 2.091400 1.073355 4.781260 4.338605 12 H 4.494531 4.338605 4.781260 1.073355 2.091400 13 H 3.854708 4.169999 4.549800 1.074681 2.092566 14 H 2.973452 2.877983 3.871276 2.069247 1.075787 15 H 2.183274 3.309040 4.464462 3.203746 2.124830 16 H 2.180337 3.305974 4.055742 2.608521 2.123622 6 7 8 9 10 6 C 0.000000 7 H 2.180337 0.000000 8 H 2.183274 1.743657 0.000000 9 H 2.973452 3.063766 2.510455 0.000000 10 H 3.854708 2.418331 3.529113 3.039633 0.000000 11 H 4.494531 3.678581 4.102202 2.411583 1.824701 12 H 3.484450 5.013500 5.334667 4.323726 5.181164 13 H 2.757216 4.036783 4.788172 4.564563 4.601341 14 H 2.206149 3.886970 3.469548 2.520106 4.564563 15 H 1.085157 2.864896 2.275849 3.469548 4.788172 16 H 1.083143 2.270489 2.864896 3.886970 4.036783 11 12 13 14 15 11 H 0.000000 12 H 5.110450 0.000000 13 H 5.181164 1.824701 0.000000 14 H 4.323726 2.411583 3.039633 0.000000 15 H 5.334667 4.102202 3.529113 2.510455 0.000000 16 H 5.013500 3.678581 2.418331 3.063766 1.743657 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5206145 2.2860767 1.8227706 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.0719454599 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.35D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000062 0.000279 0.000000 Rot= 1.000000 0.000000 0.000000 0.000154 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723052. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.682981527 A.U. after 10 cycles NFock= 10 Conv=0.19D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698832. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.26D-02 4.31D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.55D-03 1.02D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.67D-05 6.33D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.70D-08 5.26D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.77D-10 5.38D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.94D-12 3.54D-07. 18 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.39D-14 1.81D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 288 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009644 -0.000072608 0.000005226 2 6 0.000009376 -0.000267602 0.000186710 3 6 -0.000032764 0.000312372 0.000133959 4 6 -0.000032764 0.000312372 -0.000133959 5 6 0.000009376 -0.000267602 -0.000186710 6 6 0.000009644 -0.000072608 -0.000005226 7 1 0.000001321 -0.000003263 -0.000001105 8 1 0.000002070 -0.000005868 -0.000001581 9 1 -0.000066548 -0.000069471 0.000020340 10 1 0.000077711 0.000083558 0.000002366 11 1 -0.000000809 0.000022881 0.000018407 12 1 -0.000000809 0.000022881 -0.000018407 13 1 0.000077710 0.000083558 -0.000002366 14 1 -0.000066548 -0.000069470 -0.000020340 15 1 0.000002070 -0.000005868 0.000001581 16 1 0.000001321 -0.000003263 0.000001106 ------------------------------------------------------------------- Cartesian Forces: Max 0.000312372 RMS 0.000102502 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000100 at pt 250 Maximum DWI gradient std dev = 0.216653463 at pt 371 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29062 NET REACTION COORDINATE UP TO THIS POINT = 12.78307 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001454 Calculation of FORWARD path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -231.602802 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 0.00000 0.00000 2 -0.00111 0.29061 3 -0.00423 0.58112 4 -0.00885 0.87163 5 -0.01441 1.16213 6 -0.02043 1.45263 7 -0.02657 1.74313 8 -0.03255 2.03363 9 -0.03819 2.32412 10 -0.04333 2.61458 11 -0.04788 2.90494 12 -0.05181 3.19518 13 -0.05518 3.48534 14 -0.05807 3.77557 15 -0.06059 4.06594 16 -0.06279 4.35641 17 -0.06472 4.64694 18 -0.06642 4.93750 19 -0.06791 5.22807 20 -0.06923 5.51865 21 -0.07038 5.80921 22 -0.07140 6.09977 23 -0.07230 6.39030 24 -0.07311 6.68082 25 -0.07384 6.97134 26 -0.07450 7.26187 27 -0.07511 7.55242 28 -0.07567 7.84298 29 -0.07619 8.13356 30 -0.07667 8.42415 31 -0.07712 8.71474 32 -0.07753 9.00533 33 -0.07791 9.29592 34 -0.07825 9.58650 35 -0.07857 9.87709 36 -0.07885 10.16767 37 -0.07910 10.45825 38 -0.07932 10.74884 39 -0.07952 11.03944 40 -0.07969 11.33003 41 -0.07984 11.62063 42 -0.07996 11.91123 43 -0.08005 12.20184 44 -0.08013 12.49245 45 -0.08018 12.78307 -------------------------------------------------------------------------- Total number of points: 44 Total number of gradient calculations: 45 Total number of Hessian calculations: 45 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.696525 0.882699 0.788524 2 6 0 0.439966 0.109115 1.413724 3 6 0 0.291009 -0.988590 2.123918 4 6 0 0.291009 -0.988590 -2.123918 5 6 0 0.439966 0.109115 -1.413724 6 6 0 -0.696525 0.882699 -0.788524 7 1 0 -1.634683 0.466956 1.135245 8 1 0 -0.654778 1.909218 1.137924 9 1 0 1.426233 0.510339 1.260053 10 1 0 -0.676037 -1.422780 2.300671 11 1 0 1.129079 -1.502113 2.555225 12 1 0 1.129079 -1.502113 -2.555225 13 1 0 -0.676037 -1.422780 -2.300671 14 1 0 1.426233 0.510339 -1.260053 15 1 0 -0.654778 1.909218 -1.137924 16 1 0 -1.634683 0.466956 -1.135245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510271 0.000000 3 C 2.502044 1.315872 0.000000 4 C 3.599898 3.707028 4.247835 0.000000 5 C 2.596139 2.827449 3.707028 1.315872 0.000000 6 C 1.577047 2.596139 3.599898 2.502044 1.510271 7 H 1.083143 2.123622 2.608521 4.055742 3.305974 8 H 1.085157 2.124830 3.203746 4.464462 3.309040 9 H 2.206149 1.075787 2.069247 3.871276 2.877983 10 H 2.757216 2.092566 1.074681 4.549800 4.169999 11 H 3.484450 2.091400 1.073355 4.781260 4.338605 12 H 4.494531 4.338605 4.781260 1.073355 2.091400 13 H 3.854708 4.169999 4.549800 1.074681 2.092566 14 H 2.973452 2.877983 3.871276 2.069247 1.075787 15 H 2.183274 3.309040 4.464462 3.203746 2.124830 16 H 2.180337 3.305974 4.055742 2.608521 2.123622 6 7 8 9 10 6 C 0.000000 7 H 2.180337 0.000000 8 H 2.183274 1.743657 0.000000 9 H 2.973452 3.063766 2.510455 0.000000 10 H 3.854708 2.418331 3.529113 3.039633 0.000000 11 H 4.494531 3.678581 4.102202 2.411583 1.824701 12 H 3.484450 5.013500 5.334667 4.323726 5.181164 13 H 2.757216 4.036783 4.788172 4.564563 4.601341 14 H 2.206149 3.886970 3.469548 2.520106 4.564563 15 H 1.085157 2.864896 2.275849 3.469548 4.788172 16 H 1.083143 2.270489 2.864896 3.886970 4.036783 11 12 13 14 15 11 H 0.000000 12 H 5.110450 0.000000 13 H 5.181164 1.824701 0.000000 14 H 4.323726 2.411583 3.039633 0.000000 15 H 5.334667 4.102202 3.529113 2.510455 0.000000 16 H 5.013500 3.678581 2.418331 3.063766 1.743657 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5206145 2.2860767 1.8227706 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.17027 -11.16965 -11.16877 -11.16839 -11.15401 Alpha occ. eigenvalues -- -11.15399 -1.09488 -1.04763 -0.97345 -0.86745 Alpha occ. eigenvalues -- -0.77395 -0.73352 -0.65980 -0.62247 -0.60842 Alpha occ. eigenvalues -- -0.58393 -0.56072 -0.52346 -0.49381 -0.48186 Alpha occ. eigenvalues -- -0.45670 -0.35953 -0.35631 Alpha virt. eigenvalues -- 0.18092 0.20792 0.27373 0.27744 0.31034 Alpha virt. eigenvalues -- 0.31442 0.33319 0.33539 0.35636 0.37998 Alpha virt. eigenvalues -- 0.41160 0.43270 0.45872 0.46654 0.58321 Alpha virt. eigenvalues -- 0.58891 0.63411 0.84212 0.92865 0.94561 Alpha virt. eigenvalues -- 0.95152 0.97933 1.01068 1.02259 1.08170 Alpha virt. eigenvalues -- 1.08318 1.09249 1.10226 1.12332 1.13234 Alpha virt. eigenvalues -- 1.17162 1.20484 1.26890 1.30973 1.32942 Alpha virt. eigenvalues -- 1.34800 1.35832 1.37640 1.40092 1.41732 Alpha virt. eigenvalues -- 1.42640 1.46247 1.59530 1.69066 1.69494 Alpha virt. eigenvalues -- 1.76721 1.92580 1.95782 2.14928 2.25499 Alpha virt. eigenvalues -- 2.65435 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.449932 0.273400 -0.080677 0.001234 -0.066235 0.219590 2 C 0.273400 5.266308 0.548941 0.000078 -0.016519 -0.066235 3 C -0.080677 0.548941 5.187930 -0.000279 0.000078 0.001234 4 C 0.001234 0.000078 -0.000279 5.187930 0.548941 -0.080677 5 C -0.066235 -0.016519 0.000078 0.548941 5.266308 0.273400 6 C 0.219590 -0.066235 0.001234 -0.080677 0.273400 5.449932 7 H 0.394155 -0.051180 0.001106 0.000000 0.002677 -0.038855 8 H 0.387063 -0.049893 0.001226 -0.000032 0.002763 -0.044977 9 H -0.040297 0.399457 -0.040924 -0.000010 0.000221 0.000131 10 H -0.001809 -0.055099 0.400191 -0.000009 0.000029 0.000013 11 H 0.002687 -0.051075 0.395933 0.000007 0.000017 -0.000069 12 H -0.000069 0.000017 0.000007 0.395933 -0.051075 0.002687 13 H 0.000013 0.000029 -0.000009 0.400191 -0.055099 -0.001809 14 H 0.000131 0.000221 -0.000010 -0.040924 0.399457 -0.040297 15 H -0.044977 0.002763 -0.000032 0.001226 -0.049893 0.387063 16 H -0.038855 0.002677 0.000000 0.001106 -0.051180 0.394155 7 8 9 10 11 12 1 C 0.394155 0.387063 -0.040297 -0.001809 0.002687 -0.000069 2 C -0.051180 -0.049893 0.399457 -0.055099 -0.051075 0.000017 3 C 0.001106 0.001226 -0.040924 0.400191 0.395933 0.000007 4 C 0.000000 -0.000032 -0.000010 -0.000009 0.000007 0.395933 5 C 0.002677 0.002763 0.000221 0.000029 0.000017 -0.051075 6 C -0.038855 -0.044977 0.000131 0.000013 -0.000069 0.002687 7 H 0.491358 -0.024084 0.002234 0.002441 0.000066 0.000001 8 H -0.024084 0.508364 -0.000748 0.000063 -0.000067 0.000001 9 H 0.002234 -0.000748 0.460227 0.002321 -0.002069 -0.000002 10 H 0.002441 0.000063 0.002321 0.471030 -0.021811 0.000000 11 H 0.000066 -0.000067 -0.002069 -0.021811 0.468128 0.000000 12 H 0.000001 0.000001 -0.000002 0.000000 0.000000 0.468128 13 H -0.000005 -0.000001 0.000001 0.000000 0.000000 -0.021811 14 H -0.000009 0.000056 0.000980 0.000001 -0.000002 -0.002069 15 H 0.001904 -0.003545 0.000056 -0.000001 0.000001 -0.000067 16 H -0.004466 0.001904 -0.000009 -0.000005 0.000001 0.000066 13 14 15 16 1 C 0.000013 0.000131 -0.044977 -0.038855 2 C 0.000029 0.000221 0.002763 0.002677 3 C -0.000009 -0.000010 -0.000032 0.000000 4 C 0.400191 -0.040924 0.001226 0.001106 5 C -0.055099 0.399457 -0.049893 -0.051180 6 C -0.001809 -0.040297 0.387063 0.394155 7 H -0.000005 -0.000009 0.001904 -0.004466 8 H -0.000001 0.000056 -0.003545 0.001904 9 H 0.000001 0.000980 0.000056 -0.000009 10 H 0.000000 0.000001 -0.000001 -0.000005 11 H 0.000000 -0.000002 0.000001 0.000001 12 H -0.021811 -0.002069 -0.000067 0.000066 13 H 0.471030 0.002321 0.000063 0.002441 14 H 0.002321 0.460227 -0.000748 0.002234 15 H 0.000063 -0.000748 0.508364 -0.024084 16 H 0.002441 0.002234 -0.024084 0.491358 Mulliken charges: 1 1 C -0.455287 2 C -0.203892 3 C -0.414716 4 C -0.414716 5 C -0.203892 6 C -0.455287 7 H 0.222658 8 H 0.221907 9 H 0.218431 10 H 0.202644 11 H 0.208255 12 H 0.208255 13 H 0.202644 14 H 0.218431 15 H 0.221907 16 H 0.222658 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.010721 2 C 0.014539 3 C -0.003817 4 C -0.003817 5 C 0.014539 6 C -0.010721 APT charges: 1 1 C -0.964569 2 C -0.451243 3 C -0.904012 4 C -0.904012 5 C -0.451243 6 C -0.964569 7 H 0.427473 8 H 0.487199 9 H 0.400956 10 H 0.421943 11 H 0.582254 12 H 0.582254 13 H 0.421943 14 H 0.400956 15 H 0.487199 16 H 0.427473 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.049898 2 C -0.050288 3 C 0.100185 4 C 0.100185 5 C -0.050288 6 C -0.049898 Electronic spatial extent (au): = 723.8887 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1071 Y= 0.3396 Z= 0.0000 Tot= 0.3561 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.4775 YY= -38.0842 ZZ= -41.7795 XY= 0.5823 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3029 YY= 0.6962 ZZ= -2.9991 XY= 0.5823 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.2765 YYY= 1.9510 ZZZ= 0.0000 XYY= 0.2609 XXY= -1.3569 XXZ= 0.0000 XZZ= 0.6506 YZZ= -8.2682 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -136.8877 YYYY= -219.7838 ZZZZ= -685.2528 XXXY= 38.1661 XXXZ= 0.0000 YYYX= 35.5895 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -59.2238 XXZZ= -120.6394 YYZZ= -130.1640 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 8.3412 N-N= 2.190719454599D+02 E-N=-9.764097197044D+02 KE= 2.312658019186D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 44.637 2.720 56.059 0.000 0.000 39.906 This type of calculation cannot be archived. VIRTUE IS LEARNED AT YOUR MOTHER'S KNEE, VICES ARE PICKED UP AT SOME OTHER JOINT. Job cpu time: 0 days 0 hours 14 minutes 49.7 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Wed Dec 4 12:10:25 2013.