Entering Gaussian System, Link 0=/Applications/gaussian09/g09/g09 Initial command: /Applications/gaussian09/g09/l1.exe "/Volumes/homes/Wrok (3rd Yr)/Labs/Y3CP/Trans_Chair/Gau-492.inp" -scrdir="/Volumes/homes/Wrok (3rd Yr)/Labs/Y3CP/Trans_Chair/" Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = /Applications/gaussian09/g09/l1.exe PID= 516. 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: EM64M-G09RevD.01 24-Apr-2013 4-Feb-2014 ****************************************** %chk=PG_Trans_Chair_IRC.chk ---------------------------------------------------------------------- # irc=(forward,maxpoints=47,calcall) rhf/3-21g scrf=check geom=connect ivity ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,22=1,38=1,40=1,42=47,44=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=1,70=2,71=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=4,14=-1,18=10,22=1,42=47,44=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=1,70=5,71=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=4,14=-1,18=10,22=1,42=47,44=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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.97719 -1.20592 -0.25686 C 1.41224 0.00029 0.27789 H 1.30108 -2.1255 0.19837 H 0.82331 -1.27757 -1.3176 H 1.8039 0.00029 1.27991 C 0.97672 1.20633 -0.25676 H 1.30039 2.1261 0.19823 H 0.8227 1.2779 -1.31748 C -0.97722 1.20594 0.25676 C -1.41229 -0.0003 -0.27786 H -0.82329 1.27742 1.31751 H -1.30132 2.12552 -0.19827 H -1.80383 -0.00043 -1.27993 C -0.97662 -1.20631 0.25682 H -1.30019 -2.12606 -0.19831 H -0.8228 -1.27787 1.31759 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 = 47 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 0.977188 -1.205919 -0.256859 2 6 0 1.412239 0.000288 0.277894 3 1 0 1.301083 -2.125502 0.198369 4 1 0 0.823305 -1.277569 -1.317604 5 1 0 1.803904 0.000294 1.279914 6 6 0 0.976719 1.206331 -0.256760 7 1 0 1.300392 2.126105 0.198228 8 1 0 0.822698 1.277897 -1.317484 9 6 0 -0.977220 1.205943 0.256759 10 6 0 -1.412295 -0.000301 -0.277857 11 1 0 -0.823289 1.277421 1.317509 12 1 0 -1.301320 2.125525 -0.198274 13 1 0 -1.803829 -0.000430 -1.279930 14 6 0 -0.976625 -1.206310 0.256822 15 1 0 -1.300187 -2.126062 -0.198309 16 1 0 -0.822799 -1.277873 1.317590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389304 0.000000 3 H 1.075998 2.130179 0.000000 4 H 1.074241 2.127293 1.801509 0.000000 5 H 2.121339 1.075846 2.437535 3.056404 0.000000 6 C 2.412250 1.389270 3.378382 2.705306 2.121350 7 H 3.378454 2.130247 4.251607 3.756375 2.437752 8 H 2.705206 2.127222 3.756300 2.555466 3.056388 9 C 3.146521 2.676483 4.036409 3.447948 3.199231 10 C 2.676488 2.878689 3.479323 2.776760 3.573595 11 H 3.447801 2.776590 4.164771 4.022818 2.921405 12 H 4.036527 3.479478 5.000105 4.165090 4.042778 13 H 3.199053 3.573501 4.042497 2.921359 4.423634 14 C 2.020211 2.676377 2.456885 2.392413 3.199054 15 H 2.456935 3.479280 2.631342 2.545973 4.042513 16 H 2.392493 2.776699 2.545979 3.107074 2.921421 6 7 8 9 10 6 C 0.000000 7 H 1.075994 0.000000 8 H 1.074234 1.801396 0.000000 9 C 2.020292 2.457161 2.392304 0.000000 10 C 2.676526 3.479501 2.776654 1.389290 0.000000 11 H 2.392364 2.546189 3.106841 1.074241 2.127132 12 H 2.457193 2.631753 2.546086 1.075977 2.130207 13 H 3.199156 4.042684 2.921331 2.121328 1.075849 14 C 3.146451 4.036487 3.447794 2.412253 1.389297 15 H 4.036404 5.000118 4.164869 3.378410 2.130201 16 H 3.447914 4.165090 4.022839 2.705282 2.127239 11 12 13 14 15 11 H 0.000000 12 H 1.801497 0.000000 13 H 3.056314 2.437658 0.000000 14 C 2.705086 3.378411 2.121325 0.000000 15 H 3.756173 4.251587 2.437595 1.076002 0.000000 16 H 2.555294 3.756320 3.056369 1.074250 1.801465 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5907948 4.0344188 2.4720922 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 231.7682100354 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= 1.12D-02 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=4724523. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.619322389 A.U. after 11 cycles NFock= 11 Conv=0.31D-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=4700965. 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 1.03D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.10D-03 1.53D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.73D-05 1.98D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.49D-07 8.51D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.25D-09 7.00D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.09D-12 5.57D-07. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.69D-14 2.82D-08. InvSVY: IOpt=1 It= 1 EMax= 1.67D-16 Solved reduced A of dimension 298 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 -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15034 Alpha occ. eigenvalues -- -11.15033 -1.10056 -1.03224 -0.95523 -0.87201 Alpha occ. eigenvalues -- -0.76459 -0.74768 -0.65471 -0.63081 -0.60682 Alpha occ. eigenvalues -- -0.57218 -0.52887 -0.50792 -0.50758 -0.50295 Alpha occ. eigenvalues -- -0.47903 -0.33717 -0.28100 Alpha virt. eigenvalues -- 0.14412 0.20685 0.28003 0.28802 0.30974 Alpha virt. eigenvalues -- 0.32779 0.33095 0.34107 0.37758 0.38021 Alpha virt. eigenvalues -- 0.38455 0.38825 0.41866 0.53029 0.53980 Alpha virt. eigenvalues -- 0.57312 0.57349 0.88002 0.88850 0.89363 Alpha virt. eigenvalues -- 0.93604 0.97943 0.98262 1.06964 1.07133 Alpha virt. eigenvalues -- 1.07489 1.09167 1.12127 1.14699 1.20026 Alpha virt. eigenvalues -- 1.26125 1.28946 1.29573 1.31548 1.33178 Alpha virt. eigenvalues -- 1.34290 1.38375 1.40630 1.41953 1.43381 Alpha virt. eigenvalues -- 1.45979 1.48868 1.61257 1.62745 1.67685 Alpha virt. eigenvalues -- 1.77713 1.95852 2.00081 2.28223 2.30837 Alpha virt. eigenvalues -- 2.75443 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373231 0.438435 0.387638 0.397093 -0.042361 -0.112900 2 C 0.438435 5.303910 -0.044479 -0.049731 0.407687 0.438477 3 H 0.387638 -0.044479 0.471739 -0.024071 -0.002377 0.003387 4 H 0.397093 -0.049731 -0.024071 0.474384 0.002273 0.000553 5 H -0.042361 0.407687 -0.002377 0.002273 0.468682 -0.042357 6 C -0.112900 0.438477 0.003387 0.000553 -0.042357 5.373208 7 H 0.003385 -0.044463 -0.000062 -0.000042 -0.002376 0.387643 8 H 0.000552 -0.049744 -0.000042 0.001857 0.002274 0.397094 9 C -0.018442 -0.055860 0.000187 0.000460 0.000215 0.093282 10 C -0.055862 -0.052721 0.001084 -0.006389 0.000011 -0.055854 11 H 0.000461 -0.006392 -0.000011 -0.000005 0.000398 -0.021005 12 H 0.000187 0.001083 0.000000 -0.000011 -0.000016 -0.010546 13 H 0.000217 0.000010 -0.000016 0.000398 0.000004 0.000215 14 C 0.093328 -0.055874 -0.010557 -0.021001 0.000217 -0.018444 15 H -0.010557 0.001084 -0.000294 -0.000562 -0.000016 0.000187 16 H -0.020999 -0.006390 -0.000562 0.000958 0.000398 0.000460 7 8 9 10 11 12 1 C 0.003385 0.000552 -0.018442 -0.055862 0.000461 0.000187 2 C -0.044463 -0.049744 -0.055860 -0.052721 -0.006392 0.001083 3 H -0.000062 -0.000042 0.000187 0.001084 -0.000011 0.000000 4 H -0.000042 0.001857 0.000460 -0.006389 -0.000005 -0.000011 5 H -0.002376 0.002274 0.000215 0.000011 0.000398 -0.000016 6 C 0.387643 0.397094 0.093282 -0.055854 -0.021005 -0.010546 7 H 0.471734 -0.024084 -0.010545 0.001083 -0.000562 -0.000293 8 H -0.024084 0.474422 -0.021007 -0.006392 0.000959 -0.000562 9 C -0.010545 -0.021007 5.373244 0.438468 0.397091 0.387647 10 C 0.001083 -0.006392 0.438468 5.303907 -0.049760 -0.044468 11 H -0.000562 0.000959 0.397091 -0.049760 0.474432 -0.024072 12 H -0.000293 -0.000562 0.387647 -0.044468 -0.024072 0.471719 13 H -0.000016 0.000398 -0.042369 0.407685 0.002275 -0.002376 14 C 0.000187 0.000461 -0.112902 0.438441 0.000552 0.003386 15 H 0.000000 -0.000011 0.003387 -0.044472 -0.000042 -0.000062 16 H -0.000011 -0.000005 0.000551 -0.049740 0.001858 -0.000042 13 14 15 16 1 C 0.000217 0.093328 -0.010557 -0.020999 2 C 0.000010 -0.055874 0.001084 -0.006390 3 H -0.000016 -0.010557 -0.000294 -0.000562 4 H 0.000398 -0.021001 -0.000562 0.000958 5 H 0.000004 0.000217 -0.000016 0.000398 6 C 0.000215 -0.018444 0.000187 0.000460 7 H -0.000016 0.000187 0.000000 -0.000011 8 H 0.000398 0.000461 -0.000011 -0.000005 9 C -0.042369 -0.112902 0.003387 0.000551 10 C 0.407685 0.438441 -0.044472 -0.049740 11 H 0.002275 0.000552 -0.000042 0.001858 12 H -0.002376 0.003386 -0.000062 -0.000042 13 H 0.468730 -0.042369 -0.002378 0.002274 14 C -0.042369 5.373257 0.387638 0.397087 15 H -0.002378 0.387638 0.471747 -0.024078 16 H 0.002274 0.397087 -0.024078 0.474424 Mulliken charges: 1 1 C -0.433408 2 C -0.225032 3 H 0.218435 4 H 0.223836 5 H 0.207344 6 C -0.433400 7 H 0.218421 8 H 0.223829 9 C -0.433408 10 C -0.225020 11 H 0.223823 12 H 0.218425 13 H 0.207317 14 C -0.433407 15 H 0.218429 16 H 0.223815 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008863 2 C -0.017688 6 C 0.008850 9 C 0.008841 10 C -0.017703 14 C 0.008837 APT charges: 1 1 C -0.980271 2 C -0.373763 3 H 0.531907 4 H 0.401522 5 H 0.467507 6 C -0.980380 7 H 0.532014 8 H 0.401484 9 C -0.980340 10 C -0.373642 11 H 0.401416 12 H 0.532014 13 H 0.467419 14 C -0.980347 15 H 0.531937 16 H 0.401523 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.046841 2 C 0.093744 6 C -0.046882 9 C -0.046911 10 C 0.093777 14 C -0.046887 Electronic spatial extent (au): = 569.8272 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0003 Y= -0.0003 Z= 0.0000 Tot= 0.0004 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3754 YY= -35.6423 ZZ= -36.8756 XY= -0.0020 XZ= 2.0227 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4110 YY= 3.3221 ZZ= 2.0889 XY= -0.0020 XZ= 2.0227 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0023 YYY= 0.0008 ZZZ= -0.0001 XYY= 0.0000 XXY= 0.0013 XXZ= 0.0010 XZZ= 0.0004 YZZ= -0.0014 YYZ= -0.0009 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.5690 YYYY= -308.1857 ZZZZ= -86.5109 XXXY= -0.0135 XXXZ= 13.2219 YYYX= -0.0034 YYYZ= 0.0001 ZZZX= 2.6509 ZZZY= 0.0003 XXYY= -111.4576 XXZZ= -73.4499 YYZZ= -68.8293 XXYZ= 0.0002 YYXZ= 4.0206 ZZXY= -0.0007 N-N= 2.317682100354D+02 E-N=-1.001877458405D+03 KE= 2.312268730095D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 63.861 -0.002 69.183 7.400 0.001 45.885 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005956 0.000011957 0.000077295 2 6 0.000056880 -0.000002192 -0.000055419 3 1 0.000002488 0.000000913 -0.000006436 4 1 -0.000015838 -0.000004095 0.000003968 5 1 -0.000006035 0.000003027 -0.000001154 6 6 0.000029598 0.000001542 0.000021325 7 1 -0.000010108 -0.000006789 0.000021801 8 1 -0.000012980 -0.000000775 -0.000006907 9 6 -0.000047107 -0.000046901 -0.000007371 10 6 -0.000024028 0.000014817 0.000017133 11 1 0.000017073 0.000023759 -0.000000934 12 1 0.000012541 0.000009983 -0.000012863 13 1 -0.000003538 -0.000000348 0.000003610 14 6 -0.000033168 -0.000005174 -0.000043106 15 1 0.000002260 0.000005583 -0.000002418 16 1 0.000026006 -0.000005306 -0.000008523 ------------------------------------------------------------------- Cartesian Forces: Max 0.000077295 RMS 0.000023134 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 0.3145 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 0.999971 -1.202429 -0.260084 2 6 0 1.412239 -0.006662 0.277893 3 1 0 1.300970 -2.126623 0.200540 4 1 0 0.812787 -1.275180 -1.314815 5 1 0 1.803894 -0.002597 1.279917 6 6 0 0.953934 1.209812 -0.253538 7 1 0 1.300495 2.124983 0.196052 8 1 0 0.833219 1.280286 -1.320280 9 6 0 -0.954437 1.209434 0.253538 10 6 0 -1.412292 -0.007250 -0.277856 11 1 0 -0.833809 1.279804 1.320303 12 1 0 -1.301427 2.124402 -0.196097 13 1 0 -1.803820 -0.003322 -1.279933 14 6 0 -0.999409 -1.202828 0.260047 15 1 0 -1.300072 -2.127183 -0.200483 16 1 0 -0.812289 -1.275479 1.314805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374497 0.000000 3 H 1.075598 2.124287 0.000000 4 H 1.073680 2.122546 1.805431 0.000000 5 H 2.111277 1.075854 2.435050 3.055224 0.000000 6 C 2.412688 1.404376 3.385028 2.705811 2.131631 7 H 3.371949 2.136140 4.251608 3.752557 2.440240 8 H 2.704753 2.132054 3.760147 2.555553 3.057617 9 C 3.146522 2.660947 4.027275 3.428720 3.182902 10 C 2.692170 2.878686 3.475974 2.762953 3.573588 11 H 3.467254 2.790403 4.173116 4.022820 2.933200 12 H 4.045779 3.482827 5.000100 4.156753 4.042989 13 H 3.215462 3.573495 4.042268 2.909549 4.423622 14 C 2.065927 2.692058 2.479653 2.401974 3.215462 15 H 2.479702 3.475929 2.631775 2.536104 4.042283 16 H 2.402061 2.762898 2.536118 3.091242 2.909615 6 7 8 9 10 6 C 0.000000 7 H 1.076929 0.000000 8 H 1.075860 1.797532 0.000000 9 C 1.974590 2.434390 2.382779 0.000000 10 C 2.660988 3.482847 2.790469 1.404397 0.000000 11 H 2.382835 2.556076 3.122765 1.075868 2.131963 12 H 2.434425 2.631307 2.555980 1.076912 2.136099 13 H 3.182827 4.042893 2.933130 2.131610 1.075857 14 C 3.146450 4.045736 3.467248 2.412690 1.374489 15 H 4.027269 5.000111 4.173215 3.385057 2.124311 16 H 3.428690 4.156754 4.022847 2.705788 2.122494 11 12 13 14 15 11 H 0.000000 12 H 1.797632 0.000000 13 H 3.057542 2.440146 0.000000 14 C 2.704632 3.371905 2.111263 0.000000 15 H 3.760021 4.251588 2.435111 1.075601 0.000000 16 H 2.555380 3.752502 3.055190 1.073689 1.805389 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5906992 4.0335904 2.4717667 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 231.7670544264 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= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "PG_Trans_Chair_IRC.chk" B after Tr= -0.000001 -0.000019 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 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=4724551. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.620546589 A.U. after 10 cycles NFock= 10 Conv=0.78D-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=4701003. 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= 4.76D-02 1.01D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.10D-03 1.54D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.66D-05 1.95D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.47D-07 8.22D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.25D-09 6.30D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.94D-12 3.97D-07. 29 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.62D-14 2.46D-08. InvSVY: IOpt=1 It= 1 EMax= 2.50D-16 Solved reduced A of dimension 299 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 0.012563312 0.001243154 -0.002118626 2 6 0.000115918 -0.003561449 0.000295928 3 1 0.000060481 0.000091144 0.000004146 4 1 -0.000507806 0.000155609 0.000500264 5 1 0.000043257 -0.000130838 -0.000015795 6 6 -0.012656475 0.002340119 0.001566406 7 1 -0.000014194 -0.000200693 -0.000144505 8 1 0.000385485 0.000066281 0.000245967 9 6 0.012637565 0.002297295 -0.001552592 10 6 -0.000081590 -0.003544073 -0.000334564 11 1 -0.000381242 0.000090640 -0.000253808 12 1 0.000016627 -0.000184023 0.000153546 13 1 -0.000052821 -0.000134252 0.000018248 14 6 -0.012590698 0.001220685 0.002152907 15 1 -0.000055566 0.000095789 -0.000013066 16 1 0.000517747 0.000154614 -0.000504456 ------------------------------------------------------------------- Cartesian Forces: Max 0.012656475 RMS 0.003794711 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 = 0.000006105 at pt 1 Maximum DWI gradient std dev = 0.024439848 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 = 0.31447 NET REACTION COORDINATE UP TO THIS POINT = 0.31447 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.022792 -1.199754 -0.263374 2 6 0 1.412316 -0.013177 0.278260 3 1 0 1.303452 -2.127526 0.201657 4 1 0 0.801313 -1.272583 -1.310568 5 1 0 1.805548 -0.005219 1.279608 6 6 0 0.931021 1.213680 -0.250143 7 1 0 1.300826 2.123563 0.193703 8 1 0 0.841081 1.282393 -1.321220 9 6 0 -0.931542 1.213295 0.250151 10 6 0 -1.412328 -0.013763 -0.278252 11 1 0 -0.841624 1.282044 1.321226 12 1 0 -1.301728 2.123025 -0.193690 13 1 0 -1.805576 -0.005966 -1.279596 14 6 0 -1.022261 -1.200175 0.263359 15 1 0 -1.302529 -2.128068 -0.201668 16 1 0 -0.800742 -1.272912 1.310553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.361272 0.000000 3 H 1.075074 2.118535 0.000000 4 H 1.072834 2.117498 1.808285 0.000000 5 H 2.102478 1.075822 2.432749 3.053475 0.000000 6 C 2.415215 1.419871 3.392121 2.706072 2.142581 7 H 3.366105 2.141317 4.251097 3.747819 2.442467 8 H 2.704277 2.136153 3.763043 2.555307 3.058177 9 C 3.147370 2.645504 4.019780 3.408550 3.167999 10 C 2.708617 2.878944 3.474733 2.747819 3.575155 11 H 3.485158 2.801003 4.180904 4.018917 2.943858 12 H 4.055750 3.485990 5.001044 4.147330 4.044155 13 H 3.233806 3.575163 4.044896 2.898473 4.426030 14 C 2.111798 2.708570 2.504542 2.409961 3.233758 15 H 2.504534 3.474690 2.637008 2.527383 4.044850 16 H 2.409953 2.747760 2.527380 3.071946 2.898405 6 7 8 9 10 6 C 0.000000 7 H 1.077795 0.000000 8 H 1.077040 1.792742 0.000000 9 C 1.928584 2.411480 2.369847 0.000000 10 C 2.645504 3.485988 2.801010 1.419872 0.000000 11 H 2.369841 2.563113 3.132733 1.077039 2.136153 12 H 2.411486 2.631227 2.563126 1.077795 2.141319 13 H 3.168007 4.044160 2.943874 2.142582 1.075822 14 C 3.147331 4.055715 3.485123 2.415211 1.361274 15 H 4.019748 5.001014 4.180874 3.392120 2.118539 16 H 3.408507 4.147286 4.018880 2.706065 2.117497 11 12 13 14 15 11 H 0.000000 12 H 1.792739 0.000000 13 H 3.058177 2.442469 0.000000 14 C 2.704279 3.366104 2.102481 0.000000 15 H 3.763045 4.251101 2.432756 1.075075 0.000000 16 H 2.555306 3.747816 3.053476 1.072836 1.808285 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5884454 4.0311059 2.4698431 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 231.7508163479 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= 1.11D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "PG_Trans_Chair_IRC.chk" B after Tr= 0.000002 -0.000007 0.000000 Rot= 1.000000 0.000000 -0.000046 0.000000 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=4724521. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.623967826 A.U. after 10 cycles NFock= 10 Conv=0.72D-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=4700961. 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 9.43D-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= 2.99D-03 1.51D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.42D-05 1.79D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.28D-07 7.07D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.17D-09 5.57D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.42D-12 3.96D-07. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.44D-14 2.22D-08. InvSVY: IOpt=1 It= 1 EMax= 1.67D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.022693477 0.001865103 -0.003931995 2 6 0.000039857 -0.005622221 0.000678990 3 1 0.000351454 0.000019825 -0.000000958 4 1 -0.000828366 0.000252455 0.000679439 5 1 0.000167171 -0.000212994 -0.000036933 6 6 -0.022884000 0.003812181 0.003354801 7 1 -0.000087567 -0.000250854 -0.000243723 8 1 0.000529940 0.000138971 0.000223198 9 6 0.022881813 0.003820394 -0.003355445 10 6 -0.000031460 -0.005624078 -0.000680791 11 1 -0.000529951 0.000138750 -0.000221920 12 1 0.000087635 -0.000250425 0.000243437 13 1 -0.000167437 -0.000213054 0.000037149 14 6 -0.022698877 0.001853306 0.003935074 15 1 -0.000351638 0.000020154 0.000000964 16 1 0.000827950 0.000252488 -0.000681286 ------------------------------------------------------------------- Cartesian Forces: Max 0.022884000 RMS 0.006823575 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 = 0.000017084 at pt 18 Maximum DWI gradient std dev = 0.017229239 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 = 0.31436 NET REACTION COORDINATE UP TO THIS POINT = 0.62882 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.045751 -1.197826 -0.267056 2 6 0 1.412274 -0.018756 0.278934 3 1 0 1.309303 -2.128355 0.201582 4 1 0 0.791055 -1.270013 -1.305966 5 1 0 1.808073 -0.007372 1.279185 6 6 0 0.907934 1.217353 -0.246482 7 1 0 1.299678 2.122023 0.191406 8 1 0 0.846360 1.284098 -1.320919 9 6 0 -0.908456 1.216977 0.246490 10 6 0 -1.412280 -0.019343 -0.278928 11 1 0 -0.846905 1.283747 1.320926 12 1 0 -1.300578 2.121485 -0.191395 13 1 0 -1.808101 -0.008121 -1.279172 14 6 0 -1.045225 -1.198258 0.267042 15 1 0 -1.308382 -2.128899 -0.201595 16 1 0 -0.790485 -1.270341 1.305949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350055 0.000000 3 H 1.074693 2.113527 0.000000 4 H 1.072108 2.112692 1.810534 0.000000 5 H 2.095036 1.075773 2.430755 3.051491 0.000000 6 C 2.419195 1.434708 3.399356 2.706133 2.153570 7 H 3.360962 2.145524 4.250401 3.742557 2.444597 8 H 2.703762 2.139443 3.765257 2.554753 3.058321 9 C 3.148639 2.629425 4.013941 3.388743 3.153573 10 C 2.725964 2.879118 3.476469 2.733801 3.577504 11 H 3.501719 2.808229 4.188628 4.013124 2.952565 12 H 4.065564 3.487321 5.002704 4.137566 4.044545 13 H 3.253345 3.577516 4.050461 2.889412 4.429662 14 C 2.158111 2.725925 2.532424 2.418973 3.253299 15 H 2.532416 3.476433 2.648552 2.522887 4.050418 16 H 2.418960 2.733747 2.522881 3.053420 2.889345 6 7 8 9 10 6 C 0.000000 7 H 1.078720 0.000000 8 H 1.078267 1.787384 0.000000 9 C 1.882099 2.387048 2.353860 0.000000 10 C 2.629423 3.487317 2.808230 1.434709 0.000000 11 H 2.353856 2.566387 3.137912 1.078267 2.139445 12 H 2.387051 2.628281 2.566395 1.078720 2.145527 13 H 3.153582 4.044552 2.952581 2.153571 1.075773 14 C 3.148605 4.065532 3.501686 2.419191 1.350056 15 H 4.013911 5.002676 4.188598 3.399354 2.113528 16 H 3.388701 4.137526 4.013085 2.706126 2.112690 11 12 13 14 15 11 H 0.000000 12 H 1.787383 0.000000 13 H 3.058321 2.444598 0.000000 14 C 2.703765 3.360961 2.095038 0.000000 15 H 3.765260 4.250404 2.430760 1.074693 0.000000 16 H 2.554755 3.742555 3.051490 1.072108 1.810532 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5850768 4.0269941 2.4669161 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 231.7273922931 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= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "PG_Trans_Chair_IRC.chk" B after Tr= 0.000000 -0.000010 0.000000 Rot= 1.000000 0.000000 -0.000070 0.000000 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=4724465. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.628961704 A.U. after 11 cycles NFock= 11 Conv=0.35D-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=4700885. 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 8.61D-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= 2.84D-03 1.45D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.09D-05 1.54D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.02D-07 6.69D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.05D-09 4.58D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.77D-12 3.89D-07. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.24D-14 2.06D-08. InvSVY: IOpt=1 It= 1 EMax= 2.22D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.029250359 0.001581315 -0.005323162 2 6 -0.000073262 -0.006006461 0.001156452 3 1 0.000880466 -0.000031743 -0.000121707 4 1 -0.000919029 0.000288598 0.000778023 5 1 0.000318283 -0.000202348 -0.000060867 6 6 -0.029356863 0.004491945 0.004767948 7 1 -0.000287754 -0.000272664 -0.000258894 8 1 0.000354991 0.000153398 0.000301801 9 6 0.029355025 0.004503486 -0.004767621 10 6 0.000079422 -0.006007206 -0.001157822 11 1 -0.000355119 0.000153173 -0.000301801 12 1 0.000287876 -0.000272627 0.000258831 13 1 -0.000318207 -0.000202542 0.000060907 14 6 -0.029254145 0.001567089 0.005324384 15 1 -0.000880708 -0.000032153 0.000121563 16 1 0.000918666 0.000288740 -0.000778034 ------------------------------------------------------------------- Cartesian Forces: Max 0.029356863 RMS 0.008735964 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 = 0.000017525 at pt 28 Maximum DWI gradient std dev = 0.010887237 at pt 25 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 = 0.31435 NET REACTION COORDINATE UP TO THIS POINT = 0.94318 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.068897 -1.196664 -0.271097 2 6 0 1.412138 -0.023230 0.279868 3 1 0 1.319702 -2.129162 0.200005 4 1 0 0.782598 -1.267738 -1.301228 5 1 0 1.811563 -0.008758 1.278585 6 6 0 0.884864 1.220677 -0.242504 7 1 0 1.296420 2.120466 0.189532 8 1 0 0.848391 1.285444 -1.319370 9 6 0 -0.885387 1.220310 0.242512 10 6 0 -1.412140 -0.023817 -0.279863 11 1 0 -0.848938 1.285091 1.319378 12 1 0 -1.297319 2.119928 -0.189521 13 1 0 -1.811589 -0.009509 -1.278572 14 6 0 -1.068373 -1.197107 0.271084 15 1 0 -1.318783 -2.129711 -0.200018 16 1 0 -0.782031 -1.268064 1.301211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341016 0.000000 3 H 1.074427 2.109473 0.000000 4 H 1.071535 2.108313 1.812245 0.000000 5 H 2.089064 1.075726 2.429275 3.049464 0.000000 6 C 2.424505 1.448515 3.406806 2.706208 2.164254 7 H 3.356679 2.148716 4.249705 3.737151 2.446427 8 H 2.703398 2.141962 3.766984 2.554093 3.058109 9 C 3.150362 2.612740 4.010385 3.369820 3.139681 10 C 2.744301 2.879209 3.482199 2.721654 3.580677 11 H 3.516647 2.811538 4.196799 4.005798 2.958711 12 H 4.074974 3.486346 5.005527 4.127738 4.043734 13 H 3.274377 3.580690 4.060062 2.883307 4.434669 14 C 2.204968 2.744267 2.564504 2.429660 3.274334 15 H 2.564497 3.482167 2.668637 2.524176 4.060021 16 H 2.429647 2.721605 2.524169 3.036569 2.883244 6 7 8 9 10 6 C 0.000000 7 H 1.079654 0.000000 8 H 1.079428 1.781791 0.000000 9 C 1.835491 2.360798 2.334460 0.000000 10 C 2.612736 3.486341 2.811537 1.448516 0.000000 11 H 2.334458 2.564558 3.137502 1.079428 2.141964 12 H 2.360800 2.621290 2.564565 1.079654 2.148718 13 H 3.139690 4.043741 2.958726 2.164256 1.075726 14 C 3.150331 4.074946 3.516616 2.424501 1.341017 15 H 4.010357 5.005501 4.196770 3.406803 2.109474 16 H 3.369782 4.127702 4.005761 2.706203 2.108312 11 12 13 14 15 11 H 0.000000 12 H 1.781790 0.000000 13 H 3.058109 2.446427 0.000000 14 C 2.703401 3.356679 2.089066 0.000000 15 H 3.766987 4.249706 2.429279 1.074427 0.000000 16 H 2.554096 3.737151 3.049464 1.071535 1.812243 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5808493 4.0207512 2.4628661 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 231.6935626205 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= 1.09D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "PG_Trans_Chair_IRC.chk" B after Tr= 0.000000 -0.000005 0.000000 Rot= 1.000000 0.000000 -0.000097 0.000000 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=4724492. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.634829379 A.U. after 11 cycles NFock= 11 Conv=0.30D-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=4700917. 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 7.73D-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= 2.68D-03 1.39D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.83D-05 1.27D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.75D-07 7.08D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.32D-10 4.13D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.10D-12 4.07D-07. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.12D-14 2.19D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.032444156 0.000852568 -0.006259909 2 6 -0.000254686 -0.005135776 0.001584333 3 1 0.001563051 -0.000066676 -0.000306861 4 1 -0.000770985 0.000255311 0.000796623 5 1 0.000465602 -0.000111791 -0.000089005 6 6 -0.032012286 0.004342582 0.005684422 7 1 -0.000571472 -0.000262305 -0.000217209 8 1 0.000002231 0.000127996 0.000400707 9 6 0.032010766 0.004355285 -0.005684217 10 6 0.000259269 -0.005136285 -0.001585291 11 1 -0.000002392 0.000127915 -0.000400690 12 1 0.000571631 -0.000262147 0.000217153 13 1 -0.000465413 -0.000112024 0.000088968 14 6 -0.032446882 0.000837276 0.006260786 15 1 -0.001563210 -0.000067387 0.000306771 16 1 0.000770620 0.000255459 -0.000796583 ------------------------------------------------------------------- Cartesian Forces: Max 0.032446882 RMS 0.009579121 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 = 0.000014781 at pt 33 Maximum DWI gradient std dev = 0.007886419 at pt 25 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 = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 1.25751 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.092289 -1.196159 -0.275476 2 6 0 1.411873 -0.026577 0.281025 3 1 0 1.335586 -2.129897 0.196738 4 1 0 0.776530 -1.266037 -1.296589 5 1 0 1.816027 -0.009125 1.277755 6 6 0 0.862142 1.223514 -0.238273 7 1 0 1.290813 2.119021 0.188178 8 1 0 0.847115 1.286376 -1.316797 9 6 0 -0.862666 1.223156 0.238281 10 6 0 -1.411872 -0.027165 -0.281020 11 1 0 -0.847663 1.286023 1.316805 12 1 0 -1.291711 2.118485 -0.188167 13 1 0 -1.816051 -0.009878 -1.277742 14 6 0 -1.091766 -1.196613 0.275464 15 1 0 -1.334668 -2.130453 -0.196752 16 1 0 -0.775966 -1.266363 1.296572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334073 0.000000 3 H 1.074265 2.106390 0.000000 4 H 1.071102 2.104469 1.813512 0.000000 5 H 2.084556 1.075693 2.428393 3.047561 0.000000 6 C 2.430878 1.461028 3.414491 2.706516 2.174313 7 H 3.353328 2.151016 4.249163 3.731976 2.447864 8 H 2.703228 2.143789 3.768330 2.553469 3.057583 9 C 3.152599 2.595610 4.009614 3.352443 3.126407 10 C 2.763585 2.879138 3.492601 2.712064 3.584611 11 H 3.529872 2.810918 4.205905 3.997604 2.962123 12 H 4.083864 3.482930 5.009950 4.118399 4.041496 13 H 3.297005 3.584624 4.074481 2.880932 4.441009 14 C 2.252472 2.763553 2.601780 2.442683 3.296964 15 H 2.601773 3.492571 2.699091 2.532590 4.074442 16 H 2.442671 2.712018 2.532584 3.022371 2.880872 6 7 8 9 10 6 C 0.000000 7 H 1.080534 0.000000 8 H 1.080458 1.776264 0.000000 9 C 1.789433 2.332930 2.312059 0.000000 10 C 2.595605 3.482926 2.810916 1.461028 0.000000 11 H 2.312057 2.557492 3.131793 1.080458 2.143791 12 H 2.332932 2.609803 2.557496 1.080534 2.151017 13 H 3.126415 4.041503 2.962137 2.174314 1.075693 14 C 3.152570 4.083839 3.529843 2.430874 1.334073 15 H 4.009588 5.009926 4.205877 3.414489 2.106391 16 H 3.352407 4.118366 3.997570 2.706511 2.104468 11 12 13 14 15 11 H 0.000000 12 H 1.776264 0.000000 13 H 3.057582 2.447864 0.000000 14 C 2.703231 3.353328 2.084557 0.000000 15 H 3.768334 4.249164 2.428396 1.074265 0.000000 16 H 2.553473 3.731976 3.047561 1.071101 1.813510 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5762413 4.0116441 2.4576135 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 231.6470403787 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= 1.08D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "PG_Trans_Chair_IRC.chk" B after Tr= 0.000000 0.000003 0.000000 Rot= 1.000000 0.000000 -0.000125 0.000000 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=4724492. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.640982423 A.U. after 11 cycles NFock= 11 Conv=0.24D-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=4700917. 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 6.89D-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= 2.54D-03 1.36D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.72D-05 9.99D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.53D-07 6.60D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.95D-10 4.46D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.20D-12 3.94D-07. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.15D-14 2.35D-08. InvSVY: IOpt=1 It= 1 EMax= 1.94D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.033113141 0.000155796 -0.006691631 2 6 -0.000462635 -0.003717707 0.001846264 3 1 0.002273762 -0.000071072 -0.000507519 4 1 -0.000468452 0.000163956 0.000741824 5 1 0.000583204 0.000025758 -0.000121188 6 6 -0.031409771 0.003591246 0.006008227 7 1 -0.000841237 -0.000224304 -0.000149335 8 1 -0.000371316 0.000078333 0.000466822 9 6 0.031408666 0.003603768 -0.006008059 10 6 0.000465903 -0.003718009 -0.001847001 11 1 0.000371183 0.000078417 -0.000466814 12 1 0.000841392 -0.000224018 0.000149285 13 1 -0.000583019 0.000025488 0.000121121 14 6 -0.033115101 0.000140426 0.006692322 15 1 -0.002273867 -0.000072094 0.000507460 16 1 0.000468147 0.000164016 -0.000741777 ------------------------------------------------------------------- Cartesian Forces: Max 0.033115101 RMS 0.009578847 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= -0.0033144784 Current lowest Hessian eigenvalue = 0.0004414418 Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000011640 at pt 45 Maximum DWI gradient std dev = 0.006457853 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 = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 1.57182 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.116077 -1.196116 -0.280144 2 6 0 1.411474 -0.028883 0.282344 3 1 0 1.357713 -2.130393 0.191695 4 1 0 0.773309 -1.265186 -1.292244 5 1 0 1.821449 -0.008276 1.276621 6 6 0 0.840254 1.225745 -0.233938 7 1 0 1.283046 2.117776 0.187318 8 1 0 0.842900 1.286823 -1.313529 9 6 0 -0.840779 1.225395 0.233946 10 6 0 -1.411471 -0.029471 -0.282340 11 1 0 -0.843449 1.286471 1.313537 12 1 0 -1.283943 2.117242 -0.187308 13 1 0 -1.821473 -0.009031 -1.276609 14 6 0 -1.115556 -1.196581 0.280132 15 1 0 -1.356795 -2.130959 -0.191710 16 1 0 -0.772747 -1.265511 1.292228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.328942 0.000000 3 H 1.074194 2.104151 0.000000 4 H 1.070798 2.101197 1.814438 0.000000 5 H 2.081353 1.075682 2.428065 3.045897 0.000000 6 C 2.437955 1.472049 3.422366 2.707255 2.183424 7 H 3.350863 2.152595 4.248827 3.727380 2.448786 8 H 2.703239 2.145034 3.769363 2.553047 3.056750 9 C 3.155518 2.578411 4.012041 3.337294 3.113933 10 C 2.783805 2.878869 3.508128 2.705580 3.589232 11 H 3.541582 2.806812 4.216468 3.989355 2.963008 12 H 4.092318 3.477312 5.016413 4.110230 4.037868 13 H 3.321342 3.589244 4.094303 2.882891 4.448580 14 C 2.300891 2.783776 2.645163 2.458635 3.321304 15 H 2.645156 3.508100 2.741451 2.549134 4.094267 16 H 2.458623 2.705538 2.549128 3.011608 2.882835 6 7 8 9 10 6 C 0.000000 7 H 1.081314 0.000000 8 H 1.081320 1.771088 0.000000 9 C 1.744933 2.304160 2.287625 0.000000 10 C 2.578406 3.477308 2.806808 1.472050 0.000000 11 H 2.287624 2.545862 3.121737 1.081320 2.145035 12 H 2.304161 2.594182 2.545865 1.081314 2.152597 13 H 3.113941 4.037874 2.963019 2.183425 1.075682 14 C 3.155492 4.092294 3.541554 2.437951 1.328942 15 H 4.012016 5.016390 4.216441 3.422363 2.104152 16 H 3.337261 4.110200 3.989322 2.707250 2.101196 11 12 13 14 15 11 H 0.000000 12 H 1.771088 0.000000 13 H 3.056749 2.448786 0.000000 14 C 2.703242 3.350863 2.081355 0.000000 15 H 3.769367 4.248828 2.428067 1.074194 0.000000 16 H 2.553050 3.727381 3.045897 1.070797 1.814437 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5719089 3.9984870 2.4509652 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 231.5830382340 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= 1.07D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "PG_Trans_Chair_IRC.chk" B after Tr= 0.000000 0.000016 0.000000 Rot= 1.000000 0.000000 -0.000152 0.000000 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=4724477. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.646990626 A.U. after 11 cycles NFock= 11 Conv=0.19D-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= 4.61D-02 6.24D-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= 2.41D-03 1.34D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.63D-05 9.12D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.39D-07 5.73D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.02D-10 4.52D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.23D-12 3.67D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.15D-14 2.31D-08. InvSVY: IOpt=1 It= 1 EMax= 2.50D-16 Solved reduced A of dimension 296 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 0.032129077 -0.000250370 -0.006656668 2 6 -0.000603056 -0.002292230 0.001903635 3 1 0.002897645 -0.000032047 -0.000681278 4 1 -0.000104271 0.000038772 0.000640378 5 1 0.000658980 0.000173955 -0.000155311 6 6 -0.028275410 0.002522533 0.005708116 7 1 -0.001006066 -0.000174335 -0.000087717 8 1 -0.000642857 0.000016090 0.000472542 9 6 0.028274786 0.002533828 -0.005707982 10 6 0.000605265 -0.002292397 -0.001904215 11 1 0.000642775 0.000016299 -0.000472539 12 1 0.001006197 -0.000173969 0.000087677 13 1 -0.000658845 0.000173658 0.000155233 14 6 -0.032130534 -0.000265149 0.006657219 15 1 -0.002897733 -0.000033340 0.000681241 16 1 0.000104047 0.000038702 -0.000640331 ------------------------------------------------------------------- Cartesian Forces: Max 0.032130534 RMS 0.008981149 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 6 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000008720 at pt 33 Maximum DWI gradient std dev = 0.005519391 at pt 71 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 = 0.31429 NET REACTION COORDINATE UP TO THIS POINT = 1.88611 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.140522 -1.196308 -0.285042 2 6 0 1.411002 -0.030288 0.283753 3 1 0 1.386675 -2.130363 0.184892 4 1 0 0.773302 -1.265424 -1.288326 5 1 0 1.827813 -0.006082 1.275113 6 6 0 0.819851 1.227276 -0.229736 7 1 0 1.273753 2.116737 0.186792 8 1 0 0.836505 1.286681 -1.309980 9 6 0 -0.820376 1.226935 0.229744 10 6 0 -1.410998 -0.030876 -0.283749 11 1 0 -0.837054 1.286331 1.309988 12 1 0 -1.274649 2.116207 -0.186783 13 1 0 -1.827836 -0.006840 -1.275102 14 6 0 -1.140002 -1.196785 0.285031 15 1 0 -1.385758 -2.130942 -0.184907 16 1 0 -0.772742 -1.265750 1.288309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.325251 0.000000 3 H 1.074191 2.102541 0.000000 4 H 1.070610 2.098489 1.815135 0.000000 5 H 2.079205 1.075692 2.428117 3.044529 0.000000 6 C 2.445332 1.481418 3.430298 2.708567 2.191285 7 H 3.349126 2.153591 4.248601 3.723632 2.449038 8 H 2.703361 2.145796 3.770082 2.552979 3.055591 9 C 3.159467 2.561752 4.018026 3.325086 3.102585 10 C 2.805082 2.878497 3.529085 2.702674 3.594518 11 H 3.552242 2.800072 4.229020 3.981952 2.961936 12 H 4.100666 3.470096 5.025350 4.104014 4.033178 13 H 3.347566 3.594530 4.119952 2.889658 4.457282 14 C 2.350695 2.805055 2.695494 2.478082 3.347530 15 H 2.695488 3.529059 2.796987 2.574528 4.119918 16 H 2.478071 2.702636 2.574522 3.004880 2.889606 6 7 8 9 10 6 C 0.000000 7 H 1.081972 0.000000 8 H 1.082005 1.766496 0.000000 9 C 1.703368 2.275734 2.262647 0.000000 10 C 2.561747 3.470092 2.800067 1.481418 0.000000 11 H 2.262647 2.531136 3.108864 1.082005 2.145797 12 H 2.275735 2.575638 2.531138 1.081972 2.153592 13 H 3.102592 4.033183 2.961946 2.191286 1.075691 14 C 3.159442 4.100645 3.552216 2.445329 1.325251 15 H 4.018003 5.025329 4.228993 3.430295 2.102542 16 H 3.325055 4.103986 3.981920 2.708562 2.098488 11 12 13 14 15 11 H 0.000000 12 H 1.766496 0.000000 13 H 3.055590 2.449037 0.000000 14 C 2.703364 3.349127 2.079206 0.000000 15 H 3.770085 4.248602 2.428119 1.074191 0.000000 16 H 2.552983 3.723633 3.044529 1.070609 1.815134 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5685689 3.9795295 2.4425371 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 231.4900692461 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= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "PG_Trans_Chair_IRC.chk" B after Tr= 0.000000 0.000033 0.000000 Rot= 1.000000 0.000000 -0.000175 0.000000 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=4724477. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.652565196 A.U. after 11 cycles NFock= 11 Conv=0.16D-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=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= 4.60D-02 5.77D-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 1.33D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.59D-05 9.09D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.38D-07 4.82D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.08D-10 4.27D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.21D-12 3.65D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.11D-14 2.14D-08. InvSVY: IOpt=1 It= 1 EMax= 2.22D-16 Solved reduced A of dimension 296 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 0.030164567 -0.000328249 -0.006248271 2 6 -0.000560133 -0.001136072 0.001776179 3 1 0.003350076 0.000054602 -0.000800836 4 1 0.000252120 -0.000093224 0.000518766 5 1 0.000691068 0.000302996 -0.000185859 6 6 -0.023364476 0.001383582 0.004843424 7 1 -0.001016001 -0.000129285 -0.000054707 8 1 -0.000753615 -0.000051373 0.000416193 9 6 0.023364330 0.001392906 -0.004843325 10 6 0.000561549 -0.001136208 -0.001776634 11 1 0.000753590 -0.000051109 -0.000416193 12 1 0.001016103 -0.000128906 0.000054680 13 1 -0.000690997 0.000302687 0.000185781 14 6 -0.030165742 -0.000342036 0.006248710 15 1 -0.003350181 0.000053115 0.000800815 16 1 -0.000252259 -0.000093428 -0.000518722 ------------------------------------------------------------------- Cartesian Forces: Max 0.030165742 RMS 0.008009741 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 = 0.000006370 at pt 33 Maximum DWI gradient std dev = 0.005030051 at pt 36 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 = 0.31423 NET REACTION COORDINATE UP TO THIS POINT = 2.20034 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.165928 -1.196515 -0.290105 2 6 0 1.410631 -0.030946 0.285172 3 1 0 1.422811 -2.129415 0.176468 4 1 0 0.776852 -1.266937 -1.284930 5 1 0 1.835098 -0.002498 1.273190 6 6 0 0.801765 1.228039 -0.225983 7 1 0 1.263973 2.115836 0.186308 8 1 0 0.828979 1.285798 -1.306617 9 6 0 -0.802290 1.227705 0.225991 10 6 0 -1.410625 -0.031534 -0.285169 11 1 0 -0.829528 1.285451 1.306625 12 1 0 -1.264868 2.115310 -0.186298 13 1 0 -1.835120 -0.003259 -1.273180 14 6 0 -1.165409 -1.197002 0.290093 15 1 0 -1.421895 -2.130010 -0.176483 16 1 0 -0.776293 -1.267266 1.284914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.322639 0.000000 3 H 1.074235 2.101318 0.000000 4 H 1.070522 2.096324 1.815713 0.000000 5 H 2.077825 1.075714 2.428283 3.043464 0.000000 6 C 2.452588 1.488972 3.438046 2.710516 2.197616 7 H 3.347873 2.154055 4.248233 3.720885 2.448435 8 H 2.703462 2.146142 3.770392 2.553360 3.054077 9 C 3.164977 2.546512 4.027875 3.316597 3.092870 10 C 2.827690 2.878329 3.555639 2.703850 3.600562 11 H 3.562520 2.791877 4.244007 3.976343 2.959757 12 H 4.109468 3.462224 5.037153 4.100636 4.028028 13 H 3.375883 3.600573 4.151642 2.901624 4.467046 14 C 2.402449 2.827665 2.753395 2.501593 3.375850 15 H 2.753389 3.555615 2.866518 2.609222 4.151610 16 H 2.501582 2.703814 2.609217 3.002726 2.901576 6 7 8 9 10 6 C 0.000000 7 H 1.082499 0.000000 8 H 1.082519 1.762671 0.000000 9 C 1.666516 2.249399 2.239040 0.000000 10 C 2.546507 3.462220 2.791872 1.488972 0.000000 11 H 2.239041 2.515433 3.095107 1.082519 2.146144 12 H 2.249400 2.556145 2.515433 1.082499 2.154056 13 H 3.092876 4.028033 2.959765 2.197617 1.075714 14 C 3.164954 4.109449 3.562494 2.452584 1.322639 15 H 4.027854 5.037133 4.243982 3.438043 2.101319 16 H 3.316568 4.100610 3.976314 2.710512 2.096323 11 12 13 14 15 11 H 0.000000 12 H 1.762671 0.000000 13 H 3.054076 2.448435 0.000000 14 C 2.703466 3.347873 2.077826 0.000000 15 H 3.770395 4.248234 2.428285 1.074235 0.000000 16 H 2.553364 3.720886 3.043464 1.070521 1.815712 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5669091 3.9525326 2.4317415 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 231.3472910531 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= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "PG_Trans_Chair_IRC.chk" B after Tr= 0.000000 0.000050 0.000000 Rot= 1.000000 0.000000 -0.000192 0.000000 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=4724507. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.657541121 A.U. after 11 cycles NFock= 11 Conv=0.17D-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=4700946. 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 5.32D-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= 2.21D-03 1.32D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.58D-05 9.01D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.40D-07 4.41D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.09D-10 4.04D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.15D-12 3.54D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.03D-14 1.93D-08. InvSVY: IOpt=1 It= 1 EMax= 2.22D-16 Solved reduced A of dimension 296 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 0.027676256 -0.000171448 -0.005577040 2 6 -0.000237852 -0.000335698 0.001513323 3 1 0.003578575 0.000180336 -0.000853999 4 1 0.000558909 -0.000208039 0.000395550 5 1 0.000684234 0.000393269 -0.000205438 6 6 -0.017538230 0.000362456 0.003588250 7 1 -0.000875213 -0.000098693 -0.000058147 8 1 -0.000708917 -0.000118435 0.000314170 9 6 0.017538494 0.000369414 -0.003588188 10 6 0.000238721 -0.000335938 -0.001513676 11 1 0.000708947 -0.000118184 -0.000314171 12 1 0.000875290 -0.000098366 0.000058132 13 1 -0.000684223 0.000392963 0.000205366 14 6 -0.027677298 -0.000184031 0.005577389 15 1 -0.003578724 0.000178754 0.000853989 16 1 -0.000558970 -0.000208360 -0.000395510 ------------------------------------------------------------------- Cartesian Forces: Max 0.027677298 RMS 0.006880965 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 = 0.000004335 at pt 33 Maximum DWI gradient std dev = 0.004930449 at pt 36 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 = 0.31414 NET REACTION COORDINATE UP TO THIS POINT = 2.51448 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.192478 -1.196550 -0.295227 2 6 0 1.410683 -0.031010 0.286512 3 1 0 1.465801 -2.127133 0.166759 4 1 0 0.784276 -1.269798 -1.282147 5 1 0 1.843236 0.002398 1.270891 6 6 0 0.786904 1.228005 -0.223028 7 1 0 1.254994 2.114960 0.185472 8 1 0 0.821496 1.283999 -1.303907 9 6 0 -0.787429 1.227677 0.223036 10 6 0 -1.410677 -0.031598 -0.286509 11 1 0 -0.822045 1.283654 1.303915 12 1 0 -1.255889 2.114437 -0.185463 13 1 0 -1.843258 0.001634 -1.270881 14 6 0 -1.191960 -1.197050 0.295216 15 1 0 -1.464888 -2.127746 -0.166775 16 1 0 -0.783717 -1.270130 1.282132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320802 0.000000 3 H 1.074300 2.100264 0.000000 4 H 1.070517 2.094678 1.816268 0.000000 5 H 2.076942 1.075741 2.428264 3.042677 0.000000 6 C 2.459303 1.494607 3.445255 2.713072 2.202213 7 H 3.346802 2.153981 4.247369 3.719149 2.446851 8 H 2.703366 2.146118 3.770120 2.554161 3.052218 9 C 3.172618 2.533775 4.041653 3.312584 3.085401 10 C 2.851948 2.878963 3.587596 2.709659 3.607575 11 H 3.573090 2.783617 4.261553 3.973425 2.957436 12 H 4.119367 3.454896 5.051987 4.100980 4.023214 13 H 3.406353 3.607585 4.189073 2.919006 4.477817 14 C 2.456454 2.851925 2.818732 2.529600 3.406323 15 H 2.818727 3.587573 2.949608 2.653086 4.189043 16 H 2.529589 2.709625 2.653082 3.005682 2.918962 6 7 8 9 10 6 C 0.000000 7 H 1.082899 0.000000 8 H 1.082881 1.759735 0.000000 9 C 1.636306 2.227145 2.218866 0.000000 10 C 2.533770 3.454893 2.783611 1.494606 0.000000 11 H 2.218867 2.501215 3.082526 1.082881 2.146119 12 H 2.227145 2.538135 2.501214 1.082899 2.153982 13 H 3.085407 4.023218 2.957442 2.202214 1.075741 14 C 3.172597 4.119350 3.573066 2.459300 1.320802 15 H 4.041633 5.051970 4.261529 3.445253 2.100265 16 H 3.312557 4.100957 3.973397 2.713068 2.094678 11 12 13 14 15 11 H 0.000000 12 H 1.759735 0.000000 13 H 3.052217 2.446850 0.000000 14 C 2.703370 3.346803 2.076943 0.000000 15 H 3.770124 4.247370 2.428266 1.074300 0.000000 16 H 2.554165 3.719150 3.042677 1.070516 1.816268 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5674951 3.9153784 2.4179483 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 231.1277833139 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= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "PG_Trans_Chair_IRC.chk" B after Tr= 0.000000 0.000067 0.000000 Rot= 1.000000 0.000000 -0.000200 0.000000 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=4724453. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.661872727 A.U. after 11 cycles NFock= 11 Conv=0.19D-08 -V/T= 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. 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=4700882. 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 4.91D-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= 2.13D-03 1.30D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.62D-05 8.95D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.42D-07 4.43D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.05D-10 3.84D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.06D-12 3.30D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.92D-14 1.77D-08. InvSVY: IOpt=1 It= 1 EMax= 1.94D-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 0.024973790 0.000082228 -0.004754797 2 6 0.000385191 0.000130706 0.001176060 3 1 0.003566081 0.000321725 -0.000841106 4 1 0.000794114 -0.000287577 0.000281725 5 1 0.000648151 0.000436481 -0.000207883 6 6 -0.011840392 -0.000417829 0.002229175 7 1 -0.000641907 -0.000082669 -0.000091472 8 1 -0.000564789 -0.000178571 0.000195308 9 6 0.011840957 -0.000413200 -0.002229147 10 6 -0.000384669 0.000130227 -0.001176327 11 1 0.000564866 -0.000178377 -0.000195309 12 1 0.000641966 -0.000082434 0.000091469 13 1 -0.000648186 0.000436188 0.000207820 14 6 -0.024974771 0.000070933 0.004755072 15 1 -0.003566286 0.000320155 0.000841103 16 1 -0.000794116 -0.000287987 -0.000281690 ------------------------------------------------------------------- Cartesian Forces: Max 0.024974771 RMS 0.005805934 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 = 0.000002418 at pt 33 Maximum DWI gradient std dev = 0.005027423 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 = 0.31402 NET REACTION COORDINATE UP TO THIS POINT = 2.82850 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.220031 -1.196295 -0.300239 2 6 0 1.411596 -0.030639 0.287675 3 1 0 1.514136 -2.123249 0.156380 4 1 0 0.795672 -1.273870 -1.280057 5 1 0 1.852059 0.008347 1.268361 6 6 0 0.775815 1.227219 -0.221118 7 1 0 1.247906 2.114012 0.183895 8 1 0 0.815017 1.281160 -1.302185 9 6 0 -0.776339 1.226895 0.221126 10 6 0 -1.411590 -0.031228 -0.287673 11 1 0 -0.815564 1.280818 1.302194 12 1 0 -1.248800 2.113492 -0.183885 13 1 0 -1.852082 0.007578 -1.268352 14 6 0 -1.219514 -1.196808 0.300229 15 1 0 -1.513224 -2.123884 -0.156395 16 1 0 -0.795114 -1.274208 1.280042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.319506 0.000000 3 H 1.074356 2.099231 0.000000 4 H 1.070580 2.093507 1.816861 0.000000 5 H 2.076326 1.075766 2.427838 3.042116 0.000000 6 C 2.465159 1.498430 3.451558 2.716098 2.205107 7 H 3.345639 2.153391 4.245706 3.718254 2.444360 8 H 2.702909 2.145782 3.769109 2.555199 3.050118 9 C 3.182635 2.524456 4.058809 3.313395 3.080590 10 C 2.878015 2.881216 3.624031 2.720476 3.615828 11 H 3.584345 2.776582 4.281128 3.973730 2.955764 12 H 4.130781 3.449257 5.069474 4.105566 4.019450 13 H 3.438667 3.615837 4.231041 2.941572 4.489496 14 C 2.512358 2.877994 2.889953 2.562073 3.438639 15 H 2.889948 3.624010 3.043475 2.704837 4.231013 16 H 2.562063 2.720445 2.704833 3.014085 2.941531 6 7 8 9 10 6 C 0.000000 7 H 1.083193 0.000000 8 H 1.083122 1.757689 0.000000 9 C 1.613927 2.210414 2.203595 0.000000 10 C 2.524452 3.449253 2.776576 1.498430 0.000000 11 H 2.203596 2.490525 3.072716 1.083122 2.145783 12 H 2.210414 2.523648 2.490524 1.083193 2.153392 13 H 3.080595 4.019454 2.955769 2.205108 1.075766 14 C 3.182616 4.130765 3.584323 2.465156 1.319506 15 H 4.058790 5.069458 4.281106 3.451556 2.099231 16 H 3.313371 4.105545 3.973704 2.716094 2.093506 11 12 13 14 15 11 H 0.000000 12 H 1.757689 0.000000 13 H 3.050117 2.444359 0.000000 14 C 2.702913 3.345640 2.076326 0.000000 15 H 3.769112 4.245707 2.427839 1.074356 0.000000 16 H 2.555203 3.718255 3.042116 1.070579 1.816861 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5706281 3.8673654 2.4008744 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 230.8121041372 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= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "PG_Trans_Chair_IRC.chk" B after Tr= 0.000000 0.000080 0.000000 Rot= 1.000000 0.000000 -0.000194 0.000000 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=4724453. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.665615114 A.U. after 11 cycles NFock= 11 Conv=0.18D-08 -V/T= 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. 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=4700882. 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= 4.56D-02 4.53D-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= 2.05D-03 1.27D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.70D-05 9.00D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.46D-07 4.51D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.99D-10 3.73D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.96D-12 3.00D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.82D-14 1.58D-08. InvSVY: IOpt=1 It= 1 EMax= 1.94D-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 0.022282532 0.000317700 -0.003894460 2 6 0.001204311 0.000350308 0.000828275 3 1 0.003344463 0.000442639 -0.000772703 4 1 0.000948940 -0.000323480 0.000184555 5 1 0.000596007 0.000437500 -0.000192182 6 6 -0.007262705 -0.000920120 0.001071278 7 1 -0.000405324 -0.000074877 -0.000137931 8 1 -0.000400361 -0.000224665 0.000091072 9 6 0.007263448 -0.000917368 -0.001071277 10 6 -0.001203994 0.000349505 -0.000828474 11 1 0.000400471 -0.000224537 -0.000091074 12 1 0.000405372 -0.000074737 0.000137936 13 1 -0.000596071 0.000437229 0.000192129 14 6 -0.022283468 0.000307676 0.003894678 15 1 -0.003344717 0.000441173 0.000772705 16 1 -0.000948905 -0.000323945 -0.000184526 ------------------------------------------------------------------- Cartesian Forces: Max 0.022283468 RMS 0.004927853 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 = 0.000000841 at pt 32 Maximum DWI gradient std dev = 0.005251576 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 = 0.31401 NET REACTION COORDINATE UP TO THIS POINT = 3.14251 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.248183 -1.195716 -0.304951 2 6 0 1.413755 -0.029976 0.288588 3 1 0 1.565333 -2.117815 0.146085 4 1 0 0.810746 -1.278790 -1.278678 5 1 0 1.861338 0.014979 1.265814 6 6 0 0.768210 1.225796 -0.220252 7 1 0 1.243007 2.112971 0.181334 8 1 0 0.809867 1.277293 -1.301508 9 6 0 -0.768733 1.225475 0.220260 10 6 0 -1.413749 -0.030567 -0.288585 11 1 0 -0.810412 1.276952 1.301517 12 1 0 -1.243900 2.112453 -0.181324 13 1 0 -1.861361 0.014206 -1.265805 14 6 0 -1.247668 -1.196241 0.304941 15 1 0 -1.564425 -2.118472 -0.146100 16 1 0 -0.810187 -1.279135 1.278663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.318579 0.000000 3 H 1.074376 2.098178 0.000000 4 H 1.070699 2.092720 1.817502 0.000000 5 H 2.075824 1.075789 2.426978 3.041713 0.000000 6 C 2.470074 1.500869 3.456781 2.719379 2.206670 7 H 3.344236 2.152413 4.243193 3.717866 2.441311 8 H 2.702040 2.145237 3.767362 2.556185 3.047978 9 C 3.194677 2.518746 4.078106 3.318570 3.078271 10 C 2.905808 2.885811 3.663396 2.736187 3.625523 11 H 3.596198 2.771463 4.301585 3.977107 2.955012 12 H 4.143639 3.445860 5.088630 4.114156 4.016977 13 H 3.472236 3.625531 4.275650 2.968529 4.501953 14 C 2.569288 2.905789 2.964373 2.598409 3.472210 15 H 2.964368 3.663377 3.143367 2.762108 4.275625 16 H 2.598400 2.736159 2.762103 3.027774 2.968491 6 7 8 9 10 6 C 0.000000 7 H 1.083413 0.000000 8 H 1.083284 1.756357 0.000000 9 C 1.598826 2.199151 2.193272 0.000000 10 C 2.518742 3.445857 2.771458 1.500869 0.000000 11 H 2.193273 2.484003 3.066112 1.083284 2.145238 12 H 2.199151 2.513211 2.484001 1.083413 2.152414 13 H 3.078275 4.016980 2.955016 2.206671 1.075789 14 C 3.194660 4.143625 3.596178 2.470072 1.318579 15 H 4.078089 5.088615 4.301564 3.456780 2.098179 16 H 3.318548 4.114137 3.977082 2.719376 2.092720 11 12 13 14 15 11 H 0.000000 12 H 1.756357 0.000000 13 H 3.047977 2.441310 0.000000 14 C 2.702044 3.344237 2.075824 0.000000 15 H 3.767365 4.243195 2.426979 1.074376 0.000000 16 H 2.556190 3.717868 3.041713 1.070699 1.817501 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5762683 3.8100352 2.3808717 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 230.4030454116 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= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "PG_Trans_Chair_IRC.chk" B after Tr= 0.000000 0.000091 0.000000 Rot= 1.000000 0.000000 -0.000176 0.000000 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=4724369. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.668868104 A.U. after 10 cycles NFock= 10 Conv=0.96D-08 -V/T= 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. 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=4700776. 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= 4.54D-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= 2.01D-03 1.22D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.80D-05 9.17D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.50D-07 4.61D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.94D-10 3.63D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.87D-12 2.69D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.74D-14 1.41D-08. InvSVY: IOpt=1 It= 1 EMax= 1.94D-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 0.019750971 0.000485820 -0.003093664 2 6 0.002016945 0.000436426 0.000522129 3 1 0.002993128 0.000512301 -0.000667484 4 1 0.001027456 -0.000320873 0.000109449 5 1 0.000539628 0.000412592 -0.000164485 6 6 -0.004232753 -0.001199422 0.000270013 7 1 -0.000233701 -0.000068426 -0.000180735 8 1 -0.000275048 -0.000253246 0.000018931 9 6 0.004233580 -0.001197911 -0.000270030 10 6 -0.002016753 0.000435302 -0.000522277 11 1 0.000275176 -0.000253169 -0.000018933 12 1 0.000233741 -0.000068354 0.000180744 13 1 -0.000539709 0.000412346 0.000164444 14 6 -0.019751849 0.000476981 0.003093836 15 1 -0.002993410 0.000510996 0.000667489 16 1 -0.001027402 -0.000321363 -0.000109427 ------------------------------------------------------------------- Cartesian Forces: Max 0.019751849 RMS 0.004259495 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 = 0.000000105 at pt 78 Maximum DWI gradient std dev = 0.005700608 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 = 0.31414 NET REACTION COORDINATE UP TO THIS POINT = 3.45665 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.276569 -1.194839 -0.309233 2 6 0 1.417326 -0.029110 0.289224 3 1 0 1.617080 -2.111145 0.136492 4 1 0 0.828921 -1.284132 -1.277936 5 1 0 1.870881 0.022017 1.263419 6 6 0 0.763140 1.223850 -0.220239 7 1 0 1.239771 2.111888 0.177730 8 1 0 0.805715 1.272503 -1.301709 9 6 0 -0.763661 1.223531 0.220248 10 6 0 -1.417319 -0.029702 -0.289222 11 1 0 -0.806258 1.272163 1.301717 12 1 0 -1.240664 2.111370 -0.177720 13 1 0 -1.870906 0.021240 -1.263411 14 6 0 -1.276054 -1.195376 0.309223 15 1 0 -1.616176 -2.111825 -0.136507 16 1 0 -0.828361 -1.284486 1.277921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.317911 0.000000 3 H 1.074354 2.097165 0.000000 4 H 1.070863 2.092198 1.818172 0.000000 5 H 2.075374 1.075816 2.425853 3.041412 0.000000 6 C 2.474184 1.502472 3.461021 2.722687 2.207427 7 H 3.342593 2.151239 4.240056 3.717622 2.438151 8 H 2.700831 2.144605 3.765078 2.556851 3.046009 9 C 3.208021 2.516063 4.098172 3.327048 3.077768 10 C 2.935128 2.893063 3.704216 2.756219 3.636706 11 H 3.608244 2.768173 4.321700 3.982846 2.954895 12 H 4.157496 3.444503 5.108333 4.125905 4.015468 13 H 3.506551 3.636713 4.321208 2.998879 4.515068 14 C 2.626475 2.935111 3.039522 2.637778 3.506528 15 H 3.039518 3.704198 3.244760 2.822488 4.321185 16 H 2.637769 2.756193 2.822483 3.046144 2.998845 6 7 8 9 10 6 C 0.000000 7 H 1.083590 0.000000 8 H 1.083400 1.755480 0.000000 9 C 1.589072 2.191969 2.186708 0.000000 10 C 2.516059 3.444501 2.768167 1.502472 0.000000 11 H 2.186709 2.480871 3.062072 1.083400 2.144606 12 H 2.191969 2.505774 2.480870 1.083590 2.151240 13 H 3.077771 4.015471 2.954899 2.207428 1.075816 14 C 3.208006 4.157483 3.608226 2.474182 1.317911 15 H 4.098156 5.108320 4.321681 3.461020 2.097165 16 H 3.327027 4.125888 3.982824 2.722684 2.092198 11 12 13 14 15 11 H 0.000000 12 H 1.755480 0.000000 13 H 3.046008 2.438150 0.000000 14 C 2.700834 3.342595 2.075375 0.000000 15 H 3.765081 4.240058 2.425854 1.074354 0.000000 16 H 2.556856 3.717623 3.041412 1.070863 1.818172 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5841991 3.7462464 2.3587175 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 229.9229278436 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= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "PG_Trans_Chair_IRC.chk" B after Tr= 0.000000 0.000101 0.000000 Rot= 1.000000 0.000000 -0.000152 0.000000 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=4724369. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.671719673 A.U. after 10 cycles NFock= 10 Conv=0.89D-08 -V/T= 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. 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=4700776. 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 3.96D-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= 2.04D-03 1.17D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.89D-05 9.42D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.54D-07 4.73D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.92D-10 3.62D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.81D-12 2.46D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.67D-14 1.31D-08. InvSVY: IOpt=1 It= 1 EMax= 2.22D-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 0.017442816 0.000593812 -0.002404898 2 6 0.002644584 0.000474512 0.000282023 3 1 0.002599744 0.000527480 -0.000547820 4 1 0.001045052 -0.000294389 0.000057470 5 1 0.000484170 0.000379252 -0.000133981 6 6 -0.002507907 -0.001347715 -0.000214820 7 1 -0.000139579 -0.000060726 -0.000212533 8 1 -0.000203725 -0.000267189 -0.000023662 9 6 0.002508760 -0.001346904 0.000214792 10 6 -0.002644480 0.000473147 -0.000282134 11 1 0.000203862 -0.000267140 0.000023659 12 1 0.000139612 -0.000060691 0.000212544 13 1 -0.000484259 0.000379032 0.000133950 14 6 -0.017443629 0.000586045 0.002405033 15 1 -0.002600028 0.000526353 0.000547829 16 1 -0.001044994 -0.000294878 -0.000057453 ------------------------------------------------------------------- Cartesian Forces: Max 0.017443629 RMS 0.003735784 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 = 0.000000457 at pt 70 Maximum DWI gradient std dev = 0.006138649 at pt 71 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 = 0.31427 NET REACTION COORDINATE UP TO THIS POINT = 3.77093 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.304986 -1.193699 -0.313029 2 6 0 1.422243 -0.028064 0.289601 3 1 0 1.667946 -2.103601 0.127957 4 1 0 0.849601 -1.289574 -1.277706 5 1 0 1.880546 0.029360 1.261257 6 6 0 0.759611 1.221443 -0.220882 7 1 0 1.237414 2.110822 0.173091 8 1 0 0.801982 1.266876 -1.302592 9 6 0 -0.760131 1.221125 0.220890 10 6 0 -1.422236 -0.028659 -0.289599 11 1 0 -0.802522 1.266537 1.302600 12 1 0 -1.238306 2.110305 -0.173081 13 1 0 -1.880573 0.028578 -1.261250 14 6 0 -1.304473 -1.194250 0.313019 15 1 0 -1.667047 -2.104302 -0.127972 16 1 0 -0.849040 -1.289937 1.277691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.317428 0.000000 3 H 1.074304 2.096270 0.000000 4 H 1.071060 2.091836 1.818850 0.000000 5 H 2.074975 1.075850 2.424683 3.041178 0.000000 6 C 2.477668 1.503643 3.464488 2.725836 2.207780 7 H 3.340770 2.150017 4.236597 3.717244 2.435203 8 H 2.699385 2.143985 3.762509 2.557014 3.044350 9 C 3.221980 2.515541 4.118008 3.337758 3.078286 10 C 2.965739 2.902849 3.745525 2.779839 3.649232 11 H 3.620029 2.766177 4.340602 3.990136 2.954855 12 H 4.171854 3.444592 5.127760 4.139894 4.014336 13 H 3.541309 3.649238 4.366700 3.031772 4.528693 14 C 2.683508 2.965724 3.113911 2.679464 3.541288 15 H 3.113908 3.745510 3.344798 2.884300 4.366679 16 H 2.679456 2.779815 2.884295 3.068458 3.031741 6 7 8 9 10 6 C 0.000000 7 H 1.083746 0.000000 8 H 1.083493 1.754846 0.000000 9 C 1.582648 2.187243 2.182495 0.000000 10 C 2.515538 3.444590 2.766172 1.503643 0.000000 11 H 2.182495 2.479909 3.059649 1.083493 2.143986 12 H 2.187242 2.499805 2.479907 1.083746 2.150017 13 H 3.078289 4.014339 2.954859 2.207781 1.075850 14 C 3.221966 4.171843 3.620012 2.477666 1.317428 15 H 4.117995 5.127749 4.340585 3.464487 2.096271 16 H 3.337740 4.139879 3.990116 2.725834 2.091836 11 12 13 14 15 11 H 0.000000 12 H 1.754846 0.000000 13 H 3.044349 2.435201 0.000000 14 C 2.699388 3.340771 2.074975 0.000000 15 H 3.762512 4.236599 2.424684 1.074304 0.000000 16 H 2.557019 3.717246 3.041178 1.071059 1.818850 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5942508 3.6787368 2.3352216 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 229.3990606815 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= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "PG_Trans_Chair_IRC.chk" B after Tr= 0.000000 0.000111 0.000000 Rot= 1.000000 0.000000 -0.000129 0.000000 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=4724309. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.674230673 A.U. after 10 cycles NFock= 10 Conv=0.82D-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= 4.51D-02 3.89D-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= 2.07D-03 1.12D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.98D-05 9.69D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.58D-07 4.84D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.95D-10 3.78D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.78D-12 2.49D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.62D-14 1.33D-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 0.015366048 0.000662861 -0.001836465 2 6 0.003013632 0.000501132 0.000107068 3 1 0.002222904 0.000506569 -0.000431882 4 1 0.001021151 -0.000258496 0.000024601 5 1 0.000429253 0.000347218 -0.000106595 6 6 -0.001601454 -0.001428920 -0.000502900 7 1 -0.000098592 -0.000052995 -0.000234947 8 1 -0.000172252 -0.000272662 -0.000047813 9 6 0.001602308 -0.001428465 0.000502867 10 6 -0.003013598 0.000499638 -0.000107153 11 1 0.000172391 -0.000272623 0.000047810 12 1 0.000098619 -0.000052975 0.000234958 13 1 -0.000429346 0.000347023 0.000106573 14 6 -0.015366794 0.000656051 0.001836572 15 1 -0.002223174 0.000505610 0.000431892 16 1 -0.001021095 -0.000258967 -0.000024589 ------------------------------------------------------------------- Cartesian Forces: Max 0.015366794 RMS 0.003298506 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 = 0.000000562 at pt 69 Maximum DWI gradient std dev = 0.006337506 at pt 71 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 = 0.31435 NET REACTION COORDINATE UP TO THIS POINT = 4.08528 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.333343 -1.192320 -0.316332 2 6 0 1.428296 -0.026833 0.289749 3 1 0 1.717295 -2.095444 0.120639 4 1 0 0.872307 -1.294941 -1.277867 5 1 0 1.890173 0.037015 1.259355 6 6 0 0.756925 1.218592 -0.222068 7 1 0 1.235354 2.109801 0.167383 8 1 0 0.798166 1.260417 -1.304048 9 6 0 -0.757443 1.218275 0.222076 10 6 0 -1.428289 -0.027431 -0.289746 11 1 0 -0.798703 1.260079 1.304056 12 1 0 -1.236245 2.109284 -0.167373 13 1 0 -1.890202 0.036229 -1.259348 14 6 0 -1.332832 -1.192883 0.316322 15 1 0 -1.716400 -2.096167 -0.120654 16 1 0 -0.871744 -1.295315 1.277853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.317084 0.000000 3 H 1.074242 2.095536 0.000000 4 H 1.071277 2.091564 1.819514 0.000000 5 H 2.074636 1.075892 2.423622 3.040996 0.000000 6 C 2.480654 1.504586 3.467361 2.728713 2.207938 7 H 3.338800 2.148814 4.233029 3.716560 2.432618 8 H 2.697762 2.143423 3.759832 2.556568 3.043062 9 C 3.236084 2.516412 4.137070 3.349950 3.079155 10 C 2.997380 2.914772 3.786792 2.806369 3.662794 11 H 3.631190 2.764866 4.357781 3.998340 2.954308 12 H 4.186354 3.445538 5.146464 4.155471 4.013021 13 H 3.576291 3.662801 4.411625 3.066564 4.542588 14 C 2.740208 2.997367 3.186877 2.722956 3.576272 15 H 3.186874 3.786778 3.442163 2.946610 4.411606 16 H 2.722948 2.806347 2.946604 3.094094 3.066535 6 7 8 9 10 6 C 0.000000 7 H 1.083891 0.000000 8 H 1.083572 1.754336 0.000000 9 C 1.578156 2.183816 2.179622 0.000000 10 C 2.516409 3.445536 2.764862 1.504586 0.000000 11 H 2.179622 2.480209 3.058135 1.083572 2.143424 12 H 2.183816 2.494166 2.480208 1.083891 2.148815 13 H 3.079158 4.013024 2.954312 2.207939 1.075892 14 C 3.236072 4.186345 3.631175 2.480652 1.317084 15 H 4.137058 5.146454 4.357766 3.467360 2.095536 16 H 3.349934 4.155457 3.998322 2.728711 2.091564 11 12 13 14 15 11 H 0.000000 12 H 1.754336 0.000000 13 H 3.043061 2.432617 0.000000 14 C 2.697765 3.338801 2.074636 0.000000 15 H 3.759835 4.233031 2.423623 1.074242 0.000000 16 H 2.556572 3.716562 3.040996 1.071277 1.819513 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6063418 3.6095461 2.3110378 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 228.8542112955 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= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "PG_Trans_Chair_IRC.chk" B after Tr= 0.000000 0.000120 0.000000 Rot= 1.000000 0.000000 -0.000108 0.000000 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=4724281. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.676444508 A.U. after 10 cycles NFock= 10 Conv=0.77D-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=4700654. 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= 4.48D-02 3.82D-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= 2.07D-03 1.16D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.04D-05 9.93D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.61D-07 4.90D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.03D-10 3.85D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.78D-12 2.51D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.58D-14 1.34D-08. InvSVY: IOpt=1 It= 1 EMax= 1.67D-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 0.013508772 0.000705818 -0.001376106 2 6 0.003139197 0.000521901 -0.000015282 3 1 0.001888000 0.000469092 -0.000329155 4 1 0.000972873 -0.000222201 0.000004935 5 1 0.000373179 0.000318703 -0.000083740 6 6 -0.001127154 -0.001467528 -0.000691422 7 1 -0.000083093 -0.000046874 -0.000252318 8 1 -0.000162494 -0.000274626 -0.000062443 9 6 0.001127988 -0.001467248 0.000691389 10 6 -0.003139220 0.000520380 0.000015217 11 1 0.000162632 -0.000274588 0.000062439 12 1 0.000083116 -0.000046859 0.000252329 13 1 -0.000373274 0.000318535 0.000083725 14 6 -0.013509453 0.000699858 0.001376191 15 1 -0.001888247 0.000468283 0.000329166 16 1 -0.000972822 -0.000222645 -0.000004926 ------------------------------------------------------------------- Cartesian Forces: Max 0.013509453 RMS 0.002917107 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 = 0.000000572 at pt 69 Maximum DWI gradient std dev = 0.006347202 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 = 0.31439 NET REACTION COORDINATE UP TO THIS POINT = 4.39967 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.361594 -1.190714 -0.319153 2 6 0 1.435219 -0.025404 0.289697 3 1 0 1.764940 -2.086832 0.114602 4 1 0 0.896711 -1.300167 -1.278334 5 1 0 1.899548 0.045018 1.257727 6 6 0 0.754676 1.215310 -0.223777 7 1 0 1.233305 2.108823 0.160499 8 1 0 0.793920 1.253067 -1.306053 9 6 0 -0.755192 1.214993 0.223785 10 6 0 -1.435213 -0.026005 -0.289695 11 1 0 -0.794453 1.252730 1.306061 12 1 0 -1.234196 2.108306 -0.160489 13 1 0 -1.899579 0.044228 -1.257721 14 6 0 -1.361084 -1.191290 0.319143 15 1 0 -1.764050 -2.087575 -0.114616 16 1 0 -0.896147 -1.300552 1.278320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316839 0.000000 3 H 1.074177 2.094960 0.000000 4 H 1.071506 2.091347 1.820147 0.000000 5 H 2.074362 1.075938 2.422734 3.040857 0.000000 6 C 2.483223 1.505379 3.469765 2.731279 2.207979 7 H 3.336685 2.147646 4.229451 3.715474 2.430448 8 H 2.695977 2.142935 3.757134 2.555452 3.042164 9 C 3.250076 2.518101 4.155121 3.363209 3.079857 10 C 3.029776 2.928323 3.827720 2.835271 3.676980 11 H 3.641467 2.763705 4.372956 4.007046 2.952718 12 H 4.200814 3.446906 5.164269 4.172293 4.011090 13 H 3.611266 3.676986 4.455714 3.102750 4.556407 14 C 2.796498 3.029764 3.258199 2.767929 3.611249 15 H 3.258197 3.827707 3.536426 3.008970 4.455696 16 H 2.767920 2.835251 3.008964 3.122631 3.102724 6 7 8 9 10 6 C 0.000000 7 H 1.084029 0.000000 8 H 1.083645 1.753896 0.000000 9 C 1.574806 2.181068 2.177523 0.000000 10 C 2.518098 3.446905 2.763701 1.505379 0.000000 11 H 2.177523 2.481333 3.057134 1.083645 2.142935 12 H 2.181068 2.488292 2.481332 1.084029 2.147647 13 H 3.079861 4.011093 2.952722 2.207979 1.075938 14 C 3.250065 4.200805 3.641454 2.483222 1.316839 15 H 4.155111 5.164260 4.372942 3.469765 2.094960 16 H 3.363194 4.172281 4.007029 2.731278 2.091347 11 12 13 14 15 11 H 0.000000 12 H 1.753896 0.000000 13 H 3.042163 2.430447 0.000000 14 C 2.695980 3.336687 2.074363 0.000000 15 H 3.757137 4.229453 2.422734 1.074177 0.000000 16 H 2.555457 3.715476 3.040857 1.071506 1.820146 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6204030 3.5400638 2.2866411 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 228.3043700448 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= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "PG_Trans_Chair_IRC.chk" B after Tr= 0.000000 0.000124 0.000000 Rot= 1.000000 0.000000 -0.000091 0.000000 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=4724141. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.678396003 A.U. after 10 cycles NFock= 10 Conv=0.72D-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=4700472. 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 3.77D-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= 2.07D-03 1.20D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.06D-05 1.01D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.63D-07 4.90D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.13D-10 3.87D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.81D-12 2.52D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.56D-14 1.34D-08. InvSVY: IOpt=1 It= 1 EMax= 1.67D-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 0.011855113 0.000728186 -0.001007071 2 6 0.003076179 0.000532893 -0.000099631 3 1 0.001599906 0.000426818 -0.000242149 4 1 0.000912728 -0.000189378 -0.000006565 5 1 0.000315358 0.000292725 -0.000064682 6 6 -0.000865952 -0.001469286 -0.000831927 7 1 -0.000076403 -0.000042888 -0.000267439 8 1 -0.000162545 -0.000275243 -0.000071980 9 6 0.000866754 -0.001469090 0.000831897 10 6 -0.003076246 0.000531425 0.000099580 11 1 0.000162680 -0.000275200 0.000071977 12 1 0.000076423 -0.000042872 0.000267449 13 1 -0.000315452 0.000292583 0.000064671 14 6 -0.011855734 0.000722979 0.001007138 15 1 -0.001600127 0.000426135 0.000242160 16 1 -0.000912684 -0.000189790 0.000006572 ------------------------------------------------------------------- Cartesian Forces: Max 0.011855734 RMS 0.002577908 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 = 0.000000548 at pt 68 Maximum DWI gradient std dev = 0.006292471 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 = 0.31440 NET REACTION COORDINATE UP TO THIS POINT = 4.71407 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.389715 -1.188894 -0.321511 2 6 0 1.442742 -0.023775 0.289468 3 1 0 1.810885 -2.077850 0.109873 4 1 0 0.922618 -1.305242 -1.279064 5 1 0 1.908402 0.053383 1.256401 6 6 0 0.752637 1.211617 -0.226036 7 1 0 1.231180 2.107877 0.152285 8 1 0 0.789011 1.244734 -1.308631 9 6 0 -0.753151 1.211301 0.226044 10 6 0 -1.442736 -0.024379 -0.289466 11 1 0 -0.789540 1.244398 1.308639 12 1 0 -1.232070 2.107361 -0.152274 13 1 0 -1.908436 0.052588 -1.256395 14 6 0 -1.389206 -1.189481 0.321501 15 1 0 -1.810000 -2.078614 -0.109887 16 1 0 -0.922053 -1.305639 1.279051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316666 0.000000 3 H 1.074113 2.094519 0.000000 4 H 1.071739 2.091167 1.820738 0.000000 5 H 2.074149 1.075988 2.422022 3.040759 0.000000 6 C 2.485445 1.506049 3.471789 2.733559 2.207922 7 H 3.334413 2.146512 4.225892 3.713940 2.428713 8 H 2.694029 2.142522 3.754456 2.553645 3.041667 9 C 3.263836 2.520195 4.172085 3.377357 3.079980 10 C 3.062662 2.942983 3.868109 2.866149 3.691325 11 H 3.650678 2.762256 4.385953 4.016012 2.949600 12 H 4.215174 3.448405 5.181147 4.190250 4.008211 13 H 3.645968 3.691330 4.498756 3.139918 4.569726 14 C 2.852344 3.062651 3.327848 2.814204 3.645952 15 H 3.327846 3.868098 3.627548 3.071202 4.498740 16 H 2.814196 2.866131 3.071195 3.153849 3.139893 6 7 8 9 10 6 C 0.000000 7 H 1.084164 0.000000 8 H 1.083712 1.753511 0.000000 9 C 1.572187 2.178728 2.175915 0.000000 10 C 2.520193 3.448403 2.762253 1.506049 0.000000 11 H 2.175916 2.483155 3.056456 1.083712 2.142522 12 H 2.178728 2.482007 2.483154 1.084163 2.146513 13 H 3.079983 4.008213 2.949603 2.207922 1.075988 14 C 3.263826 4.215166 3.650666 2.485445 1.316666 15 H 4.172076 5.181140 4.385942 3.471789 2.094519 16 H 3.377343 4.190239 4.015997 2.733558 2.091167 11 12 13 14 15 11 H 0.000000 12 H 1.753511 0.000000 13 H 3.041666 2.428712 0.000000 14 C 2.694032 3.334415 2.074149 0.000000 15 H 3.754459 4.225894 2.422022 1.074113 0.000000 16 H 2.553649 3.713942 3.040759 1.071739 1.820738 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6363249 3.4712295 2.2623670 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 227.7599941832 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= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "PG_Trans_Chair_IRC.chk" B after Tr= 0.000000 0.000121 0.000000 Rot= 1.000000 0.000000 -0.000075 0.000000 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=4724111. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.680115159 A.U. after 10 cycles NFock= 10 Conv=0.67D-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=4700430. 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 3.72D-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= 2.05D-03 1.22D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.05D-05 1.02D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.64D-07 4.86D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.25D-10 3.83D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.86D-12 2.53D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.54D-14 1.32D-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 0.010388408 0.000733722 -0.000713829 2 6 0.002884960 0.000530954 -0.000158479 3 1 0.001354899 0.000385009 -0.000169980 4 1 0.000848711 -0.000160863 -0.000013239 5 1 0.000256649 0.000267974 -0.000048564 6 6 -0.000712170 -0.001437838 -0.000944195 7 1 -0.000071680 -0.000040910 -0.000280831 8 1 -0.000166202 -0.000274671 -0.000077848 9 6 0.000712926 -0.001437681 0.000944168 10 6 -0.002885057 0.000529592 0.000158439 11 1 0.000166334 -0.000274623 0.000077844 12 1 0.000071699 -0.000040895 0.000280840 13 1 -0.000256739 0.000267858 0.000048556 14 6 -0.010388971 0.000729180 0.000713884 15 1 -0.001355095 0.000384433 0.000169990 16 1 -0.000848672 -0.000161243 0.000013245 ------------------------------------------------------------------- Cartesian Forces: Max 0.010388971 RMS 0.002274492 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 = 0.000000510 at pt 68 Maximum DWI gradient std dev = 0.006262294 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 = 0.31441 NET REACTION COORDINATE UP TO THIS POINT = 5.02848 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.417689 -1.186870 -0.323430 2 6 0 1.450616 -0.021950 0.289076 3 1 0 1.855190 -2.068552 0.106473 4 1 0 0.949928 -1.310177 -1.280048 5 1 0 1.916441 0.062094 1.255413 6 6 0 0.750672 1.207547 -0.228887 7 1 0 1.228983 2.106949 0.142580 8 1 0 0.783272 1.235334 -1.311816 9 6 0 -0.751184 1.207231 0.228895 10 6 0 -1.450610 -0.022559 -0.289074 11 1 0 -0.783797 1.235001 1.311824 12 1 0 -1.229873 2.106433 -0.142569 13 1 0 -1.916478 0.061296 -1.255407 14 6 0 -1.417182 -1.187470 0.323420 15 1 0 -1.854310 -2.069334 -0.106487 16 1 0 -0.949362 -1.310586 1.280034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316543 0.000000 3 H 1.074052 2.094183 0.000000 4 H 1.071972 2.091020 1.821283 0.000000 5 H 2.073984 1.076041 2.421460 3.040697 0.000000 6 C 2.487385 1.506610 3.473507 2.735612 2.207766 7 H 3.331969 2.145412 4.222351 3.711939 2.427432 8 H 2.691926 2.142188 3.751829 2.551159 3.041584 9 C 3.277315 2.522386 4.187950 3.392350 3.079172 10 C 3.095794 2.958271 3.907794 2.898719 3.705353 11 H 3.658695 2.760170 4.396655 4.025112 2.944516 12 H 4.229437 3.449834 5.197127 4.209348 4.004119 13 H 3.680105 3.705358 4.540534 3.177709 4.582084 14 C 2.907732 3.095784 3.395848 2.861709 3.680090 15 H 3.395848 3.907785 3.715607 3.133260 4.540520 16 H 2.861701 2.898702 3.133252 3.187683 3.177686 6 7 8 9 10 6 C 0.000000 7 H 1.084294 0.000000 8 H 1.083775 1.753180 0.000000 9 C 1.570075 2.176696 2.174658 0.000000 10 C 2.522385 3.449833 2.760167 1.506610 0.000000 11 H 2.174658 2.485700 3.056009 1.083775 2.142188 12 H 2.176695 2.475335 2.485700 1.084294 2.145413 13 H 3.079176 4.004121 2.944520 2.207766 1.076041 14 C 3.277307 4.229430 3.658685 2.487384 1.316543 15 H 4.187943 5.197121 4.396645 3.473507 2.094183 16 H 3.392338 4.209339 4.025099 2.735612 2.091020 11 12 13 14 15 11 H 0.000000 12 H 1.753180 0.000000 13 H 3.041583 2.427431 0.000000 14 C 2.691929 3.331970 2.073984 0.000000 15 H 3.751831 4.222352 2.421460 1.074052 0.000000 16 H 2.551163 3.711941 3.040697 1.071971 1.821283 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6539610 3.4036975 2.2384571 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 227.2279628839 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= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "PG_Trans_Chair_IRC.chk" B after Tr= 0.000000 0.000111 0.000000 Rot= 1.000000 0.000000 -0.000060 0.000000 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=4724083. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.681628611 A.U. after 10 cycles NFock= 10 Conv=0.65D-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=4700392. 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= 4.42D-02 3.69D-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= 2.02D-03 1.22D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.01D-05 1.02D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.64D-07 4.76D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.37D-10 3.77D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.92D-12 2.52D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.52D-14 1.30D-08. InvSVY: IOpt=1 It= 1 EMax= 1.67D-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 0.009091543 0.000726661 -0.000483462 2 6 0.002617213 0.000515608 -0.000200747 3 1 0.001147160 0.000345663 -0.000110912 4 1 0.000785271 -0.000136167 -0.000016883 5 1 0.000198893 0.000243654 -0.000035084 6 6 -0.000616378 -0.001379417 -0.001032513 7 1 -0.000067184 -0.000040754 -0.000291655 8 1 -0.000170270 -0.000272300 -0.000080111 9 6 0.000617079 -0.001379276 0.001032491 10 6 -0.002617329 0.000514383 0.000200714 11 1 0.000170399 -0.000272247 0.000080108 12 1 0.000067202 -0.000040738 0.000291664 13 1 -0.000198977 0.000243563 0.000035078 14 6 -0.009092053 0.000722705 0.000483506 15 1 -0.001147332 0.000345177 0.000110921 16 1 -0.000785238 -0.000136515 0.000016888 ------------------------------------------------------------------- Cartesian Forces: Max 0.009092053 RMS 0.002003212 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 = 0.000000467 at pt 68 Maximum DWI gradient std dev = 0.006319152 at pt 36 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 = 0.31441 NET REACTION COORDINATE UP TO THIS POINT = 5.34289 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.445501 -1.184652 -0.324936 2 6 0 1.458618 -0.019945 0.288526 3 1 0 1.897919 -2.058973 0.104414 4 1 0 0.978597 -1.314978 -1.281298 5 1 0 1.923379 0.071110 1.254802 6 6 0 0.748692 1.203136 -0.232371 7 1 0 1.226746 2.106021 0.131264 8 1 0 0.776590 1.224813 -1.315631 9 6 0 -0.749203 1.202821 0.232379 10 6 0 -1.458613 -0.020557 -0.288524 11 1 0 -0.777110 1.224481 1.315639 12 1 0 -1.227635 2.105506 -0.131253 13 1 0 -1.923419 0.070309 -1.254797 14 6 0 -1.444996 -1.185264 0.324927 15 1 0 -1.897044 -2.059773 -0.104428 16 1 0 -0.978030 -1.315400 1.281284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316453 0.000000 3 H 1.073993 2.093923 0.000000 4 H 1.072199 2.090903 1.821779 0.000000 5 H 2.073856 1.076097 2.421011 3.040667 0.000000 6 C 2.489105 1.507069 3.474982 2.737518 2.207500 7 H 3.329339 2.144348 4.218811 3.709467 2.426623 8 H 2.689691 2.141939 3.749287 2.548043 3.041920 9 C 3.290494 2.524437 4.202728 3.408199 3.077143 10 C 3.128949 2.973756 3.946624 2.932766 3.718619 11 H 3.665434 2.757179 4.404987 4.034283 2.937108 12 H 4.243620 3.451046 5.212246 4.229631 3.998600 13 H 3.713380 3.718624 4.580820 3.215808 4.593031 14 C 2.962650 3.128940 3.462235 2.910427 3.713366 15 H 3.462235 3.946616 3.800705 3.195161 4.580808 16 H 2.910420 2.932751 3.195153 3.224161 3.215786 6 7 8 9 10 6 C 0.000000 7 H 1.084420 0.000000 8 H 1.083836 1.752904 0.000000 9 C 1.568337 2.174941 2.173674 0.000000 10 C 2.524436 3.451045 2.757177 1.507069 0.000000 11 H 2.173674 2.489035 3.055742 1.083836 2.141939 12 H 2.174941 2.468380 2.489034 1.084420 2.144349 13 H 3.077147 3.998603 2.937112 2.207500 1.076097 14 C 3.290487 4.243614 3.665425 2.489104 1.316453 15 H 4.202722 5.212241 4.404978 3.474982 2.093923 16 H 3.408188 4.229622 4.034271 2.737518 2.090903 11 12 13 14 15 11 H 0.000000 12 H 1.752904 0.000000 13 H 3.041919 2.426622 0.000000 14 C 2.689693 3.329341 2.073856 0.000000 15 H 3.749289 4.218812 2.421011 1.073993 0.000000 16 H 2.548047 3.709469 3.040667 1.072199 1.821779 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6731550 3.3379324 2.2150917 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 226.7130304664 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= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "PG_Trans_Chair_IRC.chk" B after Tr= 0.000000 0.000095 0.000000 Rot= 1.000000 0.000000 -0.000045 0.000000 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=4724083. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.682960281 A.U. after 10 cycles NFock= 10 Conv=0.61D-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=4700392. 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= 4.40D-02 3.70D-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 1.21D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.94D-05 1.00D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.64D-07 4.63D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.49D-10 3.69D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.98D-12 2.51D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.51D-14 1.28D-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 0.007947502 0.000711350 -0.000305700 2 6 0.002313137 0.000487991 -0.000231731 3 1 0.000971172 0.000309535 -0.000063485 4 1 0.000724417 -0.000114413 -0.000018231 5 1 0.000144324 0.000219433 -0.000024413 6 6 -0.000553382 -0.001301596 -0.001095191 7 1 -0.000063006 -0.000042292 -0.000298642 8 1 -0.000172865 -0.000267457 -0.000078468 9 6 0.000554023 -0.001301461 0.001095174 10 6 -0.002313260 0.000486916 0.000231703 11 1 0.000172989 -0.000267399 0.000078465 12 1 0.000063024 -0.000042277 0.000298649 13 1 -0.000144400 0.000219367 0.000024408 14 6 -0.007947963 0.000707908 0.000305736 15 1 -0.000971322 0.000309125 0.000063492 16 1 -0.000724390 -0.000114730 0.000018235 ------------------------------------------------------------------- Cartesian Forces: Max 0.007947963 RMS 0.001761380 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 = 0.000000421 at pt 68 Maximum DWI gradient std dev = 0.006531344 at pt 36 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 = 0.31441 NET REACTION COORDINATE UP TO THIS POINT = 5.65730 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.473135 -1.182245 -0.326064 2 6 0 1.466565 -0.017781 0.287817 3 1 0 1.939136 -2.049138 0.103681 4 1 0 1.008593 -1.319638 -1.282835 5 1 0 1.928973 0.080362 1.254594 6 6 0 0.746637 1.198422 -0.236502 7 1 0 1.224495 2.105070 0.118281 8 1 0 0.768906 1.213154 -1.320066 9 6 0 -0.747145 1.198107 0.236509 10 6 0 -1.466560 -0.018397 -0.287816 11 1 0 -0.769420 1.212825 1.320074 12 1 0 -1.225385 2.104555 -0.118270 13 1 0 -1.929016 0.079559 -1.254588 14 6 0 -1.472631 -1.182869 0.326055 15 1 0 -1.938266 -2.049956 -0.103695 16 1 0 -1.008024 -1.320073 1.282821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316385 0.000000 3 H 1.073938 2.093714 0.000000 4 H 1.072420 2.090817 1.822226 0.000000 5 H 2.073752 1.076155 2.420635 3.040665 0.000000 6 C 2.490662 1.507434 3.476266 2.739353 2.207111 7 H 3.326515 2.143324 4.215254 3.706529 2.426301 8 H 2.687362 2.141780 3.746871 2.544380 3.042671 9 C 3.303363 2.526169 4.216438 3.424917 3.073671 10 C 3.161932 2.989076 3.984463 2.968109 3.730741 11 H 3.670856 2.753103 4.410929 4.043492 2.927129 12 H 4.257727 3.451929 5.226531 4.251113 3.991501 13 H 3.745523 3.730746 4.619399 3.253935 4.602182 14 C 3.017085 3.161924 3.527043 2.960355 3.745510 15 H 3.527043 3.984456 3.882944 3.256948 4.619388 16 H 2.960348 2.968095 3.256941 3.263332 3.253916 6 7 8 9 10 6 C 0.000000 7 H 1.084541 0.000000 8 H 1.083894 1.752689 0.000000 9 C 1.566884 2.173459 2.172916 0.000000 10 C 2.526168 3.451928 2.753102 1.507434 0.000000 11 H 2.172916 2.493212 3.055616 1.083894 2.141780 12 H 2.173459 2.461274 2.493212 1.084541 2.143324 13 H 3.073675 3.991504 2.927134 2.207112 1.076155 14 C 3.303357 4.257723 3.670849 2.490661 1.316385 15 H 4.216432 5.226526 4.410921 3.476265 2.093714 16 H 3.424908 4.251106 4.043481 2.739353 2.090817 11 12 13 14 15 11 H 0.000000 12 H 1.752689 0.000000 13 H 3.042670 2.426300 0.000000 14 C 2.687364 3.326517 2.073752 0.000000 15 H 3.746873 4.215255 2.420635 1.073938 0.000000 16 H 2.544384 3.706532 3.040665 1.072420 1.822226 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6937668 3.2742526 2.1924033 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 226.2185493102 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= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "PG_Trans_Chair_IRC.chk" B after Tr= 0.000000 0.000073 0.000000 Rot= 1.000000 0.000000 -0.000029 0.000000 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=4724023. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.684131624 A.U. after 10 cycles NFock= 10 Conv=0.56D-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=4700308. 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 3.73D-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 1.19D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.85D-05 9.82D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.62D-07 4.45D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.59D-10 3.62D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.03D-12 2.49D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.50D-14 1.28D-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 0.006939926 0.000691413 -0.000172485 2 6 0.002002586 0.000449765 -0.000253941 3 1 0.000822217 0.000276949 -0.000026695 4 1 0.000666671 -0.000094766 -0.000017474 5 1 0.000095092 0.000195253 -0.000016876 6 6 -0.000508460 -0.001211443 -0.001128960 7 1 -0.000059594 -0.000045355 -0.000300582 8 1 -0.000172723 -0.000259622 -0.000072748 9 6 0.000509040 -0.001211308 0.001128948 10 6 -0.002002708 0.000448839 0.000253916 11 1 0.000172841 -0.000259562 0.000072744 12 1 0.000059614 -0.000045339 0.000300588 13 1 -0.000095160 0.000195208 0.000016871 14 6 -0.006940343 0.000688422 0.000172515 15 1 -0.000822348 0.000276601 0.000026700 16 1 -0.000666649 -0.000095055 0.000017478 ------------------------------------------------------------------- Cartesian Forces: Max 0.006940343 RMS 0.001546530 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 = 0.000000376 at pt 68 Maximum DWI gradient std dev = 0.006994020 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 = 0.31441 NET REACTION COORDINATE UP TO THIS POINT = 5.97171 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.500576 -1.179649 -0.326858 2 6 0 1.474311 -0.015488 0.286952 3 1 0 1.978918 -2.039066 0.104213 4 1 0 1.039868 -1.324123 -1.284676 5 1 0 1.933063 0.089760 1.254792 6 6 0 0.744466 1.193439 -0.241261 7 1 0 1.222243 2.104062 0.103670 8 1 0 0.760227 1.200397 -1.325073 9 6 0 -0.744972 1.193124 0.241269 10 6 0 -1.474307 -0.016108 -0.286951 11 1 0 -0.760736 1.200071 1.325081 12 1 0 -1.223132 2.103548 -0.103658 13 1 0 -1.933110 0.088954 -1.254787 14 6 0 -1.500073 -1.180285 0.326849 15 1 0 -1.978053 -2.039902 -0.104226 16 1 0 -1.039298 -1.324571 1.284663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316329 0.000000 3 H 1.073886 2.093535 0.000000 4 H 1.072632 2.090760 1.822627 0.000000 5 H 2.073659 1.076218 2.420297 3.040684 0.000000 6 C 2.492102 1.507710 3.477400 2.741184 2.206592 7 H 3.323489 2.142341 4.211659 3.703136 2.426471 8 H 2.684989 2.141709 3.744621 2.540281 3.043807 9 C 3.315917 2.527459 4.229115 3.442483 3.068634 10 C 3.194581 3.003950 4.021211 3.004569 3.741437 11 H 3.674982 2.747859 4.414548 4.052722 2.914496 12 H 4.271742 3.452403 5.239999 4.273745 3.982750 13 H 3.776322 3.741442 4.656105 3.291850 4.609261 14 C 3.071030 3.194574 3.590328 3.011479 3.776310 15 H 3.590328 4.021205 3.962457 3.318682 4.656095 16 H 3.011472 3.004556 3.318674 3.305213 3.291832 6 7 8 9 10 6 C 0.000000 7 H 1.084658 0.000000 8 H 1.083949 1.752534 0.000000 9 C 1.565650 2.172251 2.172350 0.000000 10 C 2.527458 3.452403 2.747858 1.507710 0.000000 11 H 2.172350 2.498249 3.055592 1.083949 2.141709 12 H 2.172251 2.454148 2.498249 1.084658 2.142341 13 H 3.068637 3.982753 2.914500 2.206592 1.076218 14 C 3.315911 4.271738 3.674976 2.492102 1.316329 15 H 4.229111 5.239995 4.414542 3.477400 2.093535 16 H 3.442475 4.273738 4.052712 2.741184 2.090760 11 12 13 14 15 11 H 0.000000 12 H 1.752534 0.000000 13 H 3.043806 2.426470 0.000000 14 C 2.684991 3.323490 2.073659 0.000000 15 H 3.744623 4.211660 2.420297 1.073886 0.000000 16 H 2.540285 3.703138 3.040684 1.072632 1.822627 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7156901 3.2128409 2.1704771 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 225.7466500310 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= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "PG_Trans_Chair_IRC.chk" B after Tr= 0.000000 0.000049 0.000000 Rot= 1.000000 0.000000 -0.000013 0.000000 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=4723969. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.685161629 A.U. after 10 cycles NFock= 10 Conv=0.48D-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=4700244. 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= 4.36D-02 3.78D-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= 1.89D-03 1.16D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.74D-05 9.52D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.59D-07 4.42D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.67D-10 3.71D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.07D-12 2.56D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.49D-14 1.27D-08. InvSVY: IOpt=1 It= 1 EMax= 1.67D-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 0.006053323 0.000669346 -0.000077362 2 6 0.001706664 0.000402654 -0.000268241 3 1 0.000696272 0.000247990 0.000000222 4 1 0.000611760 -0.000076600 -0.000014710 5 1 0.000052924 0.000171193 -0.000012640 6 6 -0.000472047 -0.001114639 -0.001131022 7 1 -0.000057222 -0.000049607 -0.000296524 8 1 -0.000169005 -0.000248460 -0.000063175 9 6 0.000472567 -0.001114503 0.001131015 10 6 -0.001706779 0.000401869 0.000268219 11 1 0.000169115 -0.000248399 0.000063172 12 1 0.000057243 -0.000049591 0.000296529 13 1 -0.000052983 0.000171166 0.000012636 14 6 -0.006053702 0.000666749 0.000077387 15 1 -0.000696387 0.000247696 -0.000000218 16 1 -0.000611744 -0.000076863 0.000014713 ------------------------------------------------------------------- Cartesian Forces: Max 0.006053702 RMS 0.001356088 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 = 0.000000332 at pt 69 Maximum DWI gradient std dev = 0.007818954 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 = 0.31441 NET REACTION COORDINATE UP TO THIS POINT = 6.28612 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.527815 -1.176856 -0.327376 2 6 0 1.481762 -0.013105 0.285935 3 1 0 2.017369 -2.028769 0.105884 4 1 0 1.072346 -1.328377 -1.286832 5 1 0 1.935593 0.099192 1.255375 6 6 0 0.742161 1.188220 -0.246590 7 1 0 1.219980 2.102957 0.087578 8 1 0 0.750635 1.186636 -1.330555 9 6 0 -0.742664 1.187906 0.246597 10 6 0 -1.481759 -0.013727 -0.285934 11 1 0 -0.751138 1.186314 1.330563 12 1 0 -1.220868 2.102443 -0.087566 13 1 0 -1.935643 0.098385 -1.255370 14 6 0 -1.527314 -1.177504 0.327367 15 1 0 -2.016509 -2.029620 -0.105897 16 1 0 -1.071776 -1.328840 1.286820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316278 0.000000 3 H 1.073840 2.093369 0.000000 4 H 1.072832 2.090732 1.822985 0.000000 5 H 2.073567 1.076284 2.419966 3.040718 0.000000 6 C 2.493464 1.507904 3.478421 2.743062 2.205938 7 H 3.320259 2.141399 4.208007 3.699304 2.427123 8 H 2.682625 2.141720 3.742566 2.535883 3.045275 9 C 3.328156 2.528249 4.240823 3.460831 3.062024 10 C 3.226782 3.018193 4.056822 3.041965 3.750557 11 H 3.677902 2.741477 4.416019 4.061961 2.899312 12 H 4.285624 3.452428 5.252668 4.297395 3.972374 13 H 3.805649 3.750562 4.690853 3.329361 4.614143 14 C 3.124501 3.226776 3.652189 3.063762 3.805638 15 H 3.652190 4.056817 4.039433 3.380440 4.690844 16 H 3.063756 3.041954 3.380432 3.349768 3.329344 6 7 8 9 10 6 C 0.000000 7 H 1.084769 0.000000 8 H 1.084000 1.752436 0.000000 9 C 1.564589 2.171307 2.171947 0.000000 10 C 2.528249 3.452427 2.741476 1.507904 0.000000 11 H 2.171947 2.504107 3.055630 1.084000 2.141721 12 H 2.171307 2.447124 2.504107 1.084769 2.141399 13 H 3.062028 3.972377 2.899317 2.205938 1.076284 14 C 3.328151 4.285621 3.677896 2.493464 1.316278 15 H 4.240819 5.252664 4.416014 3.478421 2.093369 16 H 3.460823 4.297389 4.061952 2.743062 2.090732 11 12 13 14 15 11 H 0.000000 12 H 1.752435 0.000000 13 H 3.045274 2.427121 0.000000 14 C 2.682626 3.320260 2.073567 0.000000 15 H 3.742568 4.208008 2.419966 1.073840 0.000000 16 H 2.535886 3.699306 3.040718 1.072832 1.822985 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7388627 3.1537427 2.1493441 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 225.2981477587 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= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "PG_Trans_Chair_IRC.chk" B after Tr= 0.000000 0.000024 0.000000 Rot= 1.000000 0.000000 0.000002 0.000000 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=4723879. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.686066736 A.U. after 9 cycles NFock= 9 Conv=0.80D-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=4700118. 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= 4.34D-02 3.76D-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= 1.84D-03 1.13D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.61D-05 9.15D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.56D-07 4.56D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.70D-10 3.75D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.09D-12 2.60D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.48D-14 1.25D-08. InvSVY: IOpt=1 It= 1 EMax= 1.39D-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 0.005273003 0.000646542 -0.000014871 2 6 0.001438907 0.000348353 -0.000274797 3 1 0.000589838 0.000222524 0.000018057 4 1 0.000559090 -0.000059528 -0.000010225 5 1 0.000018920 0.000147394 -0.000011514 6 6 -0.000437711 -0.001015348 -0.001100177 7 1 -0.000055832 -0.000054497 -0.000285899 8 1 -0.000161268 -0.000233840 -0.000050488 9 6 0.000438174 -0.001015212 0.001100173 10 6 -0.001439008 0.000347694 0.000274777 11 1 0.000161371 -0.000233780 0.000050485 12 1 0.000055855 -0.000054480 0.000285903 13 1 -0.000018971 0.000147382 0.000011510 14 6 -0.005273351 0.000644289 0.000014892 15 1 -0.000589939 0.000222275 -0.000018055 16 1 -0.000559079 -0.000059767 0.000010228 ------------------------------------------------------------------- Cartesian Forces: Max 0.005273351 RMS 0.001187270 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 = 0.000000292 at pt 69 Maximum DWI gradient std dev = 0.009090682 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 = 0.31442 NET REACTION COORDINATE UP TO THIS POINT = 6.60054 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.554865 -1.173853 -0.327693 2 6 0 1.488873 -0.010677 0.284779 3 1 0 2.054636 -2.018249 0.108503 4 1 0 1.105923 -1.332322 -1.289310 5 1 0 1.936616 0.108531 1.256300 6 6 0 0.739724 1.182792 -0.252384 7 1 0 1.217682 2.101706 0.070264 8 1 0 0.740288 1.172025 -1.336377 9 6 0 -0.740225 1.182480 0.252391 10 6 0 -1.488871 -0.011302 -0.284778 11 1 0 -0.740784 1.171706 1.336384 12 1 0 -1.218570 2.101194 -0.070251 13 1 0 -1.936669 0.107723 -1.256295 14 6 0 -1.554365 -1.174512 0.327684 15 1 0 -2.053781 -2.019116 -0.108516 16 1 0 -1.105352 -1.332799 1.289297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316228 0.000000 3 H 1.073798 2.093205 0.000000 4 H 1.073018 2.090730 1.823302 0.000000 5 H 2.073469 1.076353 2.419619 3.040762 0.000000 6 C 2.494775 1.508024 3.479353 2.745017 2.205156 7 H 3.316829 2.140496 4.204282 3.695062 2.428229 8 H 2.680321 2.141800 3.740726 2.531335 3.046997 9 C 3.340095 2.528547 4.251660 3.479847 3.053960 10 C 3.258480 3.031725 4.091326 3.080119 3.758090 11 H 3.679783 2.734095 4.415640 4.071211 2.881879 12 H 4.299319 3.451998 5.264564 4.321852 3.960510 13 H 3.833477 3.758094 4.723658 3.366332 4.616868 14 C 3.177551 3.258475 3.712792 3.117163 3.833468 15 H 3.712793 4.091321 4.114145 3.442337 4.723650 16 H 3.117158 3.080109 3.442331 3.396903 3.366316 6 7 8 9 10 6 C 0.000000 7 H 1.084872 0.000000 8 H 1.084047 1.752384 0.000000 9 C 1.563665 2.170610 2.171684 0.000000 10 C 2.528547 3.451998 2.734095 1.508024 0.000000 11 H 2.171684 2.510688 3.055688 1.084047 2.141801 12 H 2.170610 2.440300 2.510688 1.084872 2.140496 13 H 3.053963 3.960512 2.881883 2.205156 1.076353 14 C 3.340092 4.299316 3.679779 2.494775 1.316228 15 H 4.251657 5.264561 4.415636 3.479353 2.093205 16 H 3.479840 4.321846 4.071203 2.745017 2.090730 11 12 13 14 15 11 H 0.000000 12 H 1.752384 0.000000 13 H 3.046996 2.428228 0.000000 14 C 2.680323 3.316830 2.073469 0.000000 15 H 3.740727 4.204283 2.419619 1.073798 0.000000 16 H 2.531338 3.695064 3.040762 1.073018 1.823302 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7632713 3.0968661 2.1289764 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 224.8724188568 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= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "PG_Trans_Chair_IRC.chk" B after Tr= 0.000000 0.000002 0.000000 Rot= 1.000000 0.000000 0.000017 0.000000 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=4723879. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.686860806 A.U. after 9 cycles NFock= 9 Conv=0.62D-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=4700118. 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= 4.31D-02 3.50D-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= 1.78D-03 1.10D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.47D-05 8.73D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.52D-07 4.42D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.69D-10 3.74D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.07D-12 2.63D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.47D-14 1.25D-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 0.004585042 0.000623622 0.000019916 2 6 0.001206233 0.000288473 -0.000273682 3 1 0.000499735 0.000200165 0.000027848 4 1 0.000508130 -0.000043337 -0.000004623 5 1 -0.000006620 0.000124007 -0.000012867 6 6 -0.000401252 -0.000916430 -0.001037559 7 1 -0.000055062 -0.000059264 -0.000268621 8 1 -0.000149505 -0.000215873 -0.000035901 9 6 0.000401662 -0.000916300 0.001037558 10 6 -0.001206316 0.000287922 0.000273664 11 1 0.000149599 -0.000215816 0.000035898 12 1 0.000055087 -0.000059246 0.000268625 13 1 0.000006579 0.000124006 0.000012864 14 6 -0.004585362 0.000621671 -0.000019899 15 1 -0.000499824 0.000199954 -0.000027846 16 1 -0.000508124 -0.000043553 0.000004625 ------------------------------------------------------------------- Cartesian Forces: Max 0.004585362 RMS 0.001037181 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 = 0.000000256 at pt 69 Maximum DWI gradient std dev = 0.010833065 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 = 0.31443 NET REACTION COORDINATE UP TO THIS POINT = 6.91497 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.581757 -1.170619 -0.327906 2 6 0 1.495650 -0.008258 0.283505 3 1 0 2.090907 -2.007503 0.111813 4 1 0 1.140485 -1.335852 -1.292121 5 1 0 1.936274 0.117630 1.257512 6 6 0 0.737180 1.177181 -0.258502 7 1 0 1.215314 2.100262 0.052084 8 1 0 0.729413 1.156764 -1.342370 9 6 0 -0.737679 1.176869 0.258510 10 6 0 -1.495648 -0.008887 -0.283504 11 1 0 -0.729903 1.156449 1.342378 12 1 0 -1.216201 2.099750 -0.052072 13 1 0 -1.936330 0.116822 -1.257507 14 6 0 -1.581260 -1.171290 0.327897 15 1 0 -2.090057 -2.008386 -0.111827 16 1 0 -1.139913 -1.336344 1.292109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316176 0.000000 3 H 1.073761 2.093034 0.000000 4 H 1.073189 2.090752 1.823582 0.000000 5 H 2.073359 1.076423 2.419241 3.040809 0.000000 6 C 2.496055 1.508082 3.480219 2.747063 2.204262 7 H 3.313207 2.139627 4.200473 3.690443 2.429747 8 H 2.678123 2.141930 3.739105 2.526784 3.048885 9 C 3.351770 2.528420 4.261765 3.499389 3.044670 10 C 3.289683 3.044562 4.124818 3.118869 3.764150 11 H 3.680879 2.725957 4.413826 4.080503 2.862664 12 H 4.312769 3.451152 5.275733 4.346845 3.947393 13 H 3.859871 3.764153 4.754623 3.402684 4.617617 14 C 3.230287 3.289678 3.772367 3.171661 3.859862 15 H 3.772368 4.124814 4.186941 3.504540 4.754615 16 H 3.171656 3.118860 3.504533 3.446515 3.402670 6 7 8 9 10 6 C 0.000000 7 H 1.084968 0.000000 8 H 1.084088 1.752368 0.000000 9 C 1.562853 2.170126 2.171539 0.000000 10 C 2.528420 3.451152 2.725957 1.508083 0.000000 11 H 2.171539 2.517838 3.055729 1.084088 2.141930 12 H 2.170126 2.433745 2.517838 1.084968 2.139627 13 H 3.044672 3.947395 2.862668 2.204262 1.076423 14 C 3.351767 4.312766 3.680875 2.496055 1.316176 15 H 4.261762 5.275731 4.413822 3.480219 2.093034 16 H 3.499383 4.346840 4.080496 2.747063 2.090752 11 12 13 14 15 11 H 0.000000 12 H 1.752368 0.000000 13 H 3.048884 2.429746 0.000000 14 C 2.678124 3.313208 2.073359 0.000000 15 H 3.739106 4.200474 2.419241 1.073761 0.000000 16 H 2.526787 3.690445 3.040809 1.073189 1.823582 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7889489 3.0419980 2.1092909 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 224.4674370422 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= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "PG_Trans_Chair_IRC.chk" B after Tr= 0.000000 -0.000016 0.000000 Rot= 1.000000 0.000000 0.000031 0.000000 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=4723795. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.687555297 A.U. after 9 cycles NFock= 9 Conv=0.53D-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=4700012. 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= 4.29D-02 3.47D-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= 1.72D-03 1.06D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.32D-05 8.27D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.48D-07 4.39D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.62D-10 3.67D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.01D-12 2.63D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.46D-14 1.25D-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 0.003976357 0.000600755 0.000031709 2 6 0.001009824 0.000224611 -0.000265126 3 1 0.000423212 0.000180346 0.000030877 4 1 0.000458474 -0.000027943 0.000001314 5 1 -0.000024120 0.000101176 -0.000015784 6 6 -0.000360532 -0.000819699 -0.000946779 7 1 -0.000054317 -0.000063091 -0.000245197 8 1 -0.000134139 -0.000194994 -0.000020929 9 6 0.000360894 -0.000819578 0.000946779 10 6 -0.001009887 0.000224151 0.000265110 11 1 0.000134223 -0.000194942 0.000020927 12 1 0.000054344 -0.000063073 0.000245200 13 1 0.000024087 0.000101183 0.000015782 14 6 -0.003976655 0.000599067 -0.000031695 15 1 -0.000423292 0.000180167 -0.000030876 16 1 -0.000458473 -0.000028136 -0.000001312 ------------------------------------------------------------------- Cartesian Forces: Max 0.003976655 RMS 0.000903013 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 = 0.000000226 at pt 69 Maximum DWI gradient std dev = 0.012999751 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 = 0.31444 NET REACTION COORDINATE UP TO THIS POINT = 7.22941 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.608551 -1.167125 -0.328131 2 6 0 1.502129 -0.005913 0.282144 3 1 0 2.126398 -1.996529 0.115506 4 1 0 1.175929 -1.338832 -1.295303 5 1 0 1.934766 0.126321 1.258965 6 6 0 0.734572 1.171405 -0.264775 7 1 0 1.212844 2.098577 0.033477 8 1 0 0.718295 1.141094 -1.348352 9 6 0 -0.735068 1.171094 0.264783 10 6 0 -1.502129 -0.006544 -0.282143 11 1 0 -0.718778 1.140784 1.348360 12 1 0 -1.213730 2.098066 -0.033464 13 1 0 -1.934825 0.125514 -1.258961 14 6 0 -1.608055 -1.167807 0.328122 15 1 0 -2.125552 -1.997426 -0.115519 16 1 0 -1.175356 -1.339339 1.295291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316121 0.000000 3 H 1.073727 2.092852 0.000000 4 H 1.073344 2.090794 1.823825 0.000000 5 H 2.073232 1.076494 2.418824 3.040854 0.000000 6 C 2.497313 1.508092 3.481034 2.749195 2.203282 7 H 3.309404 2.138785 4.196570 3.685485 2.431622 8 H 2.676057 2.142088 3.737688 2.522356 3.050848 9 C 3.363236 2.527983 4.271311 3.519304 3.034462 10 C 3.320450 3.056794 4.157447 3.158081 3.768940 11 H 3.681511 2.717381 4.411086 4.089910 2.842256 12 H 4.325918 3.449961 5.286242 4.372068 3.933342 13 H 3.884955 3.768944 4.783906 3.438375 4.616675 14 C 3.282868 3.320446 3.831204 3.227278 3.884947 15 H 3.831205 4.157444 4.258222 3.567269 4.783899 16 H 3.227273 3.158072 3.567263 3.498530 3.438362 6 7 8 9 10 6 C 0.000000 7 H 1.085056 0.000000 8 H 1.084123 1.752371 0.000000 9 C 1.562137 2.169812 2.171490 0.000000 10 C 2.527982 3.449961 2.717381 1.508092 0.000000 11 H 2.171490 2.525360 3.055722 1.084123 2.142088 12 H 2.169813 2.427497 2.525361 1.085056 2.138785 13 H 3.034464 3.933344 2.842260 2.203282 1.076494 14 C 3.363233 4.325916 3.681507 2.497313 1.316121 15 H 4.271309 5.286240 4.411083 3.481034 2.092852 16 H 3.519299 4.372063 4.089904 2.749195 2.090794 11 12 13 14 15 11 H 0.000000 12 H 1.752371 0.000000 13 H 3.050847 2.431621 0.000000 14 C 2.676059 3.309405 2.073232 0.000000 15 H 3.737689 4.196571 2.418824 1.073727 0.000000 16 H 2.522358 3.685487 3.040854 1.073344 1.823825 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8159693 2.9888394 2.0901624 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 224.0800581788 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= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "PG_Trans_Chair_IRC.chk" B after Tr= 0.000000 -0.000028 0.000000 Rot= 1.000000 0.000000 0.000044 0.000000 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=4723711. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.688159657 A.U. after 9 cycles NFock= 9 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=4699898. 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= 4.27D-02 3.43D-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= 1.65D-03 1.03D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.17D-05 7.77D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.43D-07 4.34D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.49D-10 3.83D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.92D-12 2.60D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.44D-14 1.23D-08. InvSVY: IOpt=1 It= 1 EMax= 1.94D-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 0.003435058 0.000578001 0.000025183 2 6 0.000846563 0.000158259 -0.000249747 3 1 0.000357770 0.000162394 0.000028677 4 1 0.000410111 -0.000013292 0.000006771 5 1 -0.000034756 0.000079019 -0.000019243 6 6 -0.000315079 -0.000726258 -0.000833881 7 1 -0.000052949 -0.000065211 -0.000216727 8 1 -0.000116009 -0.000171920 -0.000007120 9 6 0.000315396 -0.000726150 0.000833882 10 6 -0.000846603 0.000157873 0.000249733 11 1 0.000116083 -0.000171875 0.000007117 12 1 0.000052976 -0.000065193 0.000216729 13 1 0.000034732 0.000079030 0.000019242 14 6 -0.003435336 0.000576546 -0.000025171 15 1 -0.000357841 0.000162243 -0.000028676 16 1 -0.000410115 -0.000013464 -0.000006771 ------------------------------------------------------------------- Cartesian Forces: Max 0.003435336 RMS 0.000782335 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 = 0.000000202 at pt 70 Maximum DWI gradient std dev = 0.015515430 at pt 72 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 = 0.31444 NET REACTION COORDINATE UP TO THIS POINT = 7.54385 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.635320 -1.163334 -0.328507 2 6 0 1.508367 -0.003712 0.280742 3 1 0 2.161324 -1.985327 0.119234 4 1 0 1.212185 -1.341088 -1.298933 5 1 0 1.932286 0.134401 1.260643 6 6 0 0.731957 1.165484 -0.271015 7 1 0 1.210250 2.096609 0.014931 8 1 0 0.707255 1.125281 -1.354139 9 6 0 -0.732450 1.165174 0.271022 10 6 0 -1.508367 -0.004347 -0.280742 11 1 0 -0.707731 1.124975 1.354146 12 1 0 -1.211136 2.096098 -0.014918 13 1 0 -1.932348 0.133595 -1.260640 14 6 0 -1.634826 -1.164027 0.328499 15 1 0 -2.160483 -1.986239 -0.119247 16 1 0 -1.211612 -1.341610 1.298922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316063 0.000000 3 H 1.073697 2.092662 0.000000 4 H 1.073483 2.090854 1.824035 0.000000 5 H 2.073090 1.076564 2.418371 3.040896 0.000000 6 C 2.498552 1.508068 3.481809 2.751389 2.202249 7 H 3.305428 2.137961 4.192567 3.680218 2.433802 8 H 2.674132 2.142252 3.736445 2.518130 3.052807 9 C 3.374569 2.527380 4.280493 3.539451 3.023684 10 C 3.350865 3.068541 4.189378 3.197654 3.772693 11 H 3.682059 2.708730 4.407999 4.099558 2.821289 12 H 4.338726 3.448523 5.296179 4.397207 3.918726 13 H 3.908855 3.772696 4.811656 3.473362 4.614355 14 C 3.335492 3.350861 3.889611 3.284106 3.908848 15 H 3.889612 4.189375 4.328381 3.630808 4.811649 16 H 3.284102 3.197647 3.630803 3.552976 3.473351 6 7 8 9 10 6 C 0.000000 7 H 1.085137 0.000000 8 H 1.084152 1.752380 0.000000 9 C 1.561503 2.169617 2.171518 0.000000 10 C 2.527380 3.448523 2.708730 1.508068 0.000000 11 H 2.171518 2.533026 3.055649 1.084152 2.142252 12 H 2.169617 2.421570 2.533026 1.085137 2.137961 13 H 3.023686 3.918728 2.821292 2.202249 1.076564 14 C 3.374566 4.338724 3.682056 2.498552 1.316063 15 H 4.280491 5.296177 4.407996 3.481809 2.092662 16 H 3.539447 4.397203 4.099552 2.751389 2.090854 11 12 13 14 15 11 H 0.000000 12 H 1.752380 0.000000 13 H 3.052807 2.433802 0.000000 14 C 2.674133 3.305429 2.073090 0.000000 15 H 3.736446 4.192568 2.418371 1.073697 0.000000 16 H 2.518132 3.680220 3.040896 1.073483 1.824035 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8444306 2.9370578 2.0714479 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 223.7065468482 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= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "PG_Trans_Chair_IRC.chk" B after Tr= 0.000000 -0.000031 0.000000 Rot= 1.000000 0.000000 0.000056 0.000000 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=4723565. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.688681878 A.U. after 9 cycles NFock= 9 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=4699696. 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 3.39D-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 9.89D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.02D-05 7.62D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.37D-07 4.34D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.30D-10 4.03D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.78D-12 2.54D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.41D-14 1.20D-08. InvSVY: IOpt=1 It= 1 EMax= 1.94D-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 0.002950891 0.000555556 0.000005029 2 6 0.000710459 0.000090747 -0.000228604 3 1 0.000301294 0.000145632 0.000022909 4 1 0.000363414 0.000000680 0.000011187 5 1 -0.000040250 0.000057607 -0.000022423 6 6 -0.000265913 -0.000636720 -0.000706668 7 1 -0.000050388 -0.000065068 -0.000184802 8 1 -0.000096262 -0.000147589 0.000004208 9 6 0.000266190 -0.000636627 0.000706669 10 6 -0.000710476 0.000090422 0.000228593 11 1 0.000096325 -0.000147552 -0.000004210 12 1 0.000050415 -0.000065051 0.000184804 13 1 0.000040234 0.000057620 0.000022423 14 6 -0.002951153 0.000554309 -0.000005019 15 1 -0.000301357 0.000145504 -0.000022909 16 1 -0.000363422 0.000000529 -0.000011187 ------------------------------------------------------------------- Cartesian Forces: Max 0.002951153 RMS 0.000673282 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 = 0.000000185 at pt 70 Maximum DWI gradient std dev = 0.018319601 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 = 0.31444 NET REACTION COORDINATE UP TO THIS POINT = 7.85829 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.662141 -1.159199 -0.329198 2 6 0 1.514403 -0.001744 0.279357 3 1 0 2.195861 -1.973916 0.122624 4 1 0 1.249244 -1.342391 -1.303155 5 1 0 1.928961 0.141615 1.262579 6 6 0 0.729407 1.159442 -0.277023 7 1 0 1.207537 2.094324 -0.003032 8 1 0 0.696638 1.109607 -1.359555 9 6 0 -0.729897 1.159133 0.277031 10 6 0 -1.514404 -0.002381 -0.279356 11 1 0 -0.697108 1.109305 1.359562 12 1 0 -1.208422 2.093814 0.003045 13 1 0 -1.929025 0.140810 -1.262576 14 6 0 -1.661650 -1.159904 0.329190 15 1 0 -2.195025 -1.974843 -0.122637 16 1 0 -1.248672 -1.342929 1.303144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316005 0.000000 3 H 1.073669 2.092466 0.000000 4 H 1.073609 2.090930 1.824213 0.000000 5 H 2.072936 1.076631 2.417893 3.040934 0.000000 6 C 2.499763 1.508022 3.482548 2.753606 2.201199 7 H 3.301282 2.137150 4.188454 3.674652 2.436246 8 H 2.672323 2.142399 3.735323 2.514130 3.054704 9 C 3.385856 2.526762 4.289510 3.559720 3.012669 10 C 3.380999 3.079908 4.220735 3.237521 3.775587 11 H 3.682944 2.700380 4.405171 4.109643 2.800369 12 H 4.351162 3.446953 5.305645 4.421967 3.903931 13 H 3.931628 3.775590 4.837926 3.507553 4.610907 14 C 3.388372 3.380995 3.947869 3.342328 3.931621 15 H 3.947870 4.220732 4.397730 3.695485 4.837921 16 H 3.342324 3.237514 3.695480 3.610039 3.507544 6 7 8 9 10 6 C 0.000000 7 H 1.085211 0.000000 8 H 1.084174 1.752381 0.000000 9 C 1.560943 2.169486 2.171605 0.000000 10 C 2.526762 3.446953 2.700380 1.508022 0.000000 11 H 2.171605 2.540590 3.055508 1.084174 2.142399 12 H 2.169486 2.415966 2.540590 1.085211 2.137150 13 H 3.012671 3.903932 2.800371 2.201199 1.076631 14 C 3.385854 4.351160 3.682942 2.499763 1.316005 15 H 4.289508 5.305644 4.405169 3.482548 2.092466 16 H 3.559716 4.421963 4.109638 2.753606 2.090930 11 12 13 14 15 11 H 0.000000 12 H 1.752381 0.000000 13 H 3.054703 2.436245 0.000000 14 C 2.672324 3.301282 2.072936 0.000000 15 H 3.735324 4.188455 2.417893 1.073669 0.000000 16 H 2.514131 3.674654 3.040934 1.073609 1.824213 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8744330 2.8863496 2.0530168 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 223.3432616939 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= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "PG_Trans_Chair_IRC.chk" B after Tr= 0.000000 -0.000026 0.000000 Rot= 1.000000 0.000000 0.000068 0.000000 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=4723509. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.689129115 A.U. after 9 cycles NFock= 9 Conv=0.65D-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= 4.22D-02 3.35D-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= 1.51D-03 9.48D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.87D-05 7.57D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.32D-07 4.48D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.04D-10 4.17D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.60D-12 2.45D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.37D-14 1.16D-08. InvSVY: IOpt=1 It= 1 EMax= 2.50D-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 0.002515664 0.000533932 -0.000024022 2 6 0.000594462 0.000023153 -0.000203259 3 1 0.000252117 0.000129441 0.000015251 4 1 0.000319084 0.000014079 0.000014454 5 1 -0.000042589 0.000036942 -0.000024976 6 6 -0.000215111 -0.000551420 -0.000573800 7 1 -0.000046265 -0.000062387 -0.000151302 8 1 -0.000076199 -0.000123021 0.000012148 9 6 0.000215350 -0.000551345 0.000573802 10 6 -0.000594454 0.000022881 0.000203250 11 1 0.000076252 -0.000122991 -0.000012150 12 1 0.000046291 -0.000062370 0.000151304 13 1 0.000042580 0.000036957 0.000024977 14 6 -0.002515911 0.000532870 0.000024030 15 1 -0.000252174 0.000129334 -0.000015250 16 1 -0.000319097 0.000013946 -0.000014455 ------------------------------------------------------------------- Cartesian Forces: Max 0.002515911 RMS 0.000574663 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 = 0.000000172 at pt 70 Maximum DWI gradient std dev = 0.021431040 at pt 36 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 = 0.31443 NET REACTION COORDINATE UP TO THIS POINT = 8.17272 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.689082 -1.154665 -0.330396 2 6 0 1.520241 -0.000113 0.278060 3 1 0 2.230108 -1.962344 0.125294 4 1 0 1.287173 -1.342440 -1.308194 5 1 0 1.924780 0.147633 1.264871 6 6 0 0.726998 1.153312 -0.282603 7 1 0 1.204742 2.091699 -0.019875 8 1 0 0.686799 1.094375 -1.364445 9 6 0 -0.727486 1.153003 0.282610 10 6 0 -1.520242 -0.000753 -0.278060 11 1 0 -0.687262 1.094077 1.364452 12 1 0 -1.205626 2.091190 0.019888 13 1 0 -1.924846 0.146829 -1.264868 14 6 0 -1.688592 -1.155382 0.330388 15 1 0 -2.229277 -1.963285 -0.125307 16 1 0 -1.286601 -1.342994 1.308183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315947 0.000000 3 H 1.073642 2.092271 0.000000 4 H 1.073722 2.091020 1.824361 0.000000 5 H 2.072778 1.076697 2.417408 3.040974 0.000000 6 C 2.500930 1.507968 3.483250 2.755796 2.200170 7 H 3.296951 2.136348 4.184221 3.668770 2.438938 8 H 2.670583 2.142511 3.734254 2.510315 3.056504 9 C 3.397192 2.526257 4.298546 3.580048 3.001687 10 C 3.410867 3.090924 4.251548 3.277633 3.777676 11 H 3.684612 2.692688 4.403211 4.120442 2.780007 12 H 4.363211 3.445367 5.314745 4.446084 3.889324 13 H 3.953177 3.777678 4.862593 3.540744 4.606431 14 C 3.441703 3.410865 4.006178 3.402223 3.953171 15 H 4.006179 4.251545 4.466421 3.761661 4.862588 16 H 3.402220 3.277628 3.761657 3.670115 3.540736 6 7 8 9 10 6 C 0.000000 7 H 1.085281 0.000000 8 H 1.084192 1.752366 0.000000 9 C 1.560446 2.169367 2.171734 0.000000 10 C 2.526257 3.445367 2.692688 1.507968 0.000000 11 H 2.171734 2.547801 3.055310 1.084192 2.142511 12 H 2.169367 2.410696 2.547801 1.085281 2.136348 13 H 3.001688 3.889325 2.780009 2.200170 1.076697 14 C 3.397190 4.363210 3.684609 2.500930 1.315947 15 H 4.298545 5.314744 4.403209 3.483250 2.092271 16 H 3.580045 4.446081 4.120439 2.755796 2.091020 11 12 13 14 15 11 H 0.000000 12 H 1.752366 0.000000 13 H 3.056504 2.438937 0.000000 14 C 2.670583 3.296952 2.072778 0.000000 15 H 3.734255 4.184222 2.417408 1.073642 0.000000 16 H 2.510316 3.668771 3.040974 1.073722 1.824361 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9060488 2.8365007 2.0347814 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 222.9873734649 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= 1.04D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "PG_Trans_Chair_IRC.chk" B after Tr= 0.000000 -0.000013 0.000000 Rot= 1.000000 0.000000 0.000082 0.000000 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=4723481. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.689508224 A.U. after 9 cycles NFock= 9 Conv=0.77D-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=4699582. 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= 4.20D-02 3.31D-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= 1.44D-03 9.06D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.72D-05 7.43D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.26D-07 4.58D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.71D-10 4.27D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.38D-12 2.34D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.32D-14 1.15D-08. InvSVY: IOpt=1 It= 1 EMax= 1.94D-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 0.002123505 0.000514033 -0.000057333 2 6 0.000492244 -0.000043861 -0.000175823 3 1 0.000209083 0.000113369 0.000007232 4 1 0.000278051 0.000027096 0.000017175 5 1 -0.000043680 0.000016959 -0.000027206 6 6 -0.000165378 -0.000470649 -0.000443621 7 1 -0.000040464 -0.000057164 -0.000118111 8 1 -0.000057093 -0.000099174 0.000016289 9 6 0.000165581 -0.000470592 0.000443622 10 6 -0.000492211 -0.000044088 0.000175815 11 1 0.000057136 -0.000099152 -0.000016291 12 1 0.000040488 -0.000057150 0.000118112 13 1 0.000043678 0.000016974 0.000027207 14 6 -0.002123739 0.000513138 0.000057339 15 1 -0.000209133 0.000113280 -0.000007232 16 1 -0.000278069 0.000026981 -0.000017176 ------------------------------------------------------------------- Cartesian Forces: Max 0.002123739 RMS 0.000485959 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 = 0.000000165 at pt 35 Maximum DWI gradient std dev = 0.025053621 at pt 48 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 = 0.31441 NET REACTION COORDINATE UP TO THIS POINT = 8.48713 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.716174 -1.149669 -0.332318 2 6 0 1.525816 0.001048 0.276935 3 1 0 2.264045 -1.950697 0.126856 4 1 0 1.326118 -1.340850 -1.314362 5 1 0 1.919548 0.152022 1.267690 6 6 0 0.724815 1.147147 -0.287557 7 1 0 1.201948 2.088720 -0.035040 8 1 0 0.678093 1.079920 -1.368668 9 6 0 -0.725300 1.146839 0.287564 10 6 0 -1.525817 0.000405 -0.276935 11 1 0 -0.678550 1.079625 1.368675 12 1 0 -1.202831 2.088212 0.035053 13 1 0 -1.919616 0.151221 -1.267688 14 6 0 -1.715687 -1.150397 0.332310 15 1 0 -2.263220 -1.951653 -0.126869 16 1 0 -1.325547 -1.341420 1.314352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315894 0.000000 3 H 1.073614 2.092084 0.000000 4 H 1.073828 2.091124 1.824481 0.000000 5 H 2.072628 1.076761 2.416942 3.041023 0.000000 6 C 2.502031 1.507912 3.483906 2.757902 2.199194 7 H 3.292411 2.135555 4.179851 3.662518 2.441896 8 H 2.668839 2.142571 3.733159 2.506594 3.058201 9 C 3.408665 2.525960 4.307753 3.600428 2.990908 10 C 3.440385 3.101490 4.281694 3.317945 3.778809 11 H 3.687524 2.685974 4.402708 4.132322 2.760572 12 H 4.374863 3.443875 5.323574 4.469337 3.875239 13 H 3.973185 3.778811 4.885266 3.572568 4.600796 14 C 3.495626 3.440382 4.064598 3.464156 3.973181 15 H 4.064599 4.281692 4.534369 3.829695 4.885262 16 H 3.464154 3.317940 3.829692 3.733828 3.572561 6 7 8 9 10 6 C 0.000000 7 H 1.085349 0.000000 8 H 1.084207 1.752331 0.000000 9 C 1.559999 2.169216 2.171888 0.000000 10 C 2.525960 3.443875 2.685974 1.507912 0.000000 11 H 2.171888 2.554400 3.055083 1.084207 2.142571 12 H 2.169216 2.405800 2.554400 1.085349 2.135555 13 H 2.990909 3.875240 2.760574 2.199194 1.076761 14 C 3.408664 4.374862 3.687523 2.502031 1.315894 15 H 4.307752 5.323573 4.402706 3.483906 2.092084 16 H 3.600425 4.469335 4.132319 2.757902 2.091124 11 12 13 14 15 11 H 0.000000 12 H 1.752331 0.000000 13 H 3.058200 2.441895 0.000000 14 C 2.668840 3.292412 2.072628 0.000000 15 H 3.733159 4.179851 2.416942 1.073614 0.000000 16 H 2.506595 3.662519 3.041023 1.073828 1.824481 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9392843 2.7874408 2.0167238 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 222.6375094058 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= 1.04D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "PG_Trans_Chair_IRC.chk" B after Tr= 0.000000 0.000007 0.000000 Rot= 1.000000 0.000000 0.000098 0.000000 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=4723397. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.689826186 A.U. after 9 cycles NFock= 9 Conv=0.94D-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=4699476. 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= 4.17D-02 3.31D-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= 1.36D-03 8.63D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.57D-05 7.23D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.19D-07 4.65D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.33D-10 4.30D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.13D-12 2.20D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.26D-14 1.15D-08. InvSVY: IOpt=1 It= 1 EMax= 1.67D-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 0.001770864 0.000497258 -0.000090553 2 6 0.000399791 -0.000110045 -0.000148716 3 1 0.000171598 0.000097096 0.000000114 4 1 0.000241308 0.000040031 0.000020784 5 1 -0.000045063 -0.000002522 -0.000030280 6 6 -0.000119394 -0.000394814 -0.000323163 7 1 -0.000033157 -0.000049652 -0.000086874 8 1 -0.000040002 -0.000076843 0.000016732 9 6 0.000119565 -0.000394773 0.000323164 10 6 -0.000399734 -0.000110230 0.000148710 11 1 0.000040035 -0.000076827 -0.000016733 12 1 0.000033178 -0.000049640 0.000086875 13 1 0.000045069 -0.000002506 0.000030282 14 6 -0.001771087 0.000496513 0.000090559 15 1 -0.000171640 0.000097023 -0.000000113 16 1 -0.000241330 0.000039931 -0.000020786 ------------------------------------------------------------------- Cartesian Forces: Max 0.001771087 RMS 0.000407281 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 = 0.000000181 at pt 39 Maximum DWI gradient std dev = 0.029789357 at pt 96 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 = 0.31437 NET REACTION COORDINATE UP TO THIS POINT = 8.80150 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.743392 -1.144144 -0.335201 2 6 0 1.530980 0.001576 0.276073 3 1 0 2.297500 -1.939119 0.126932 4 1 0 1.366285 -1.337147 -1.322047 5 1 0 1.912863 0.154234 1.271268 6 6 0 0.722941 1.141028 -0.291689 7 1 0 1.199282 2.085388 -0.047944 8 1 0 0.670877 1.066628 -1.372102 9 6 0 -0.723423 1.140721 0.291697 10 6 0 -1.530981 0.000931 -0.276073 11 1 0 -0.671328 1.066336 1.372109 12 1 0 -1.200164 2.084881 0.047958 13 1 0 -1.912931 0.153435 -1.271266 14 6 0 -1.742907 -1.144883 0.335193 15 1 0 -2.296680 -1.940089 -0.126945 16 1 0 -1.365717 -1.337734 1.322037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315846 0.000000 3 H 1.073586 2.091911 0.000000 4 H 1.073929 2.091242 1.824574 0.000000 5 H 2.072499 1.076825 2.416522 3.041093 0.000000 6 C 2.503043 1.507857 3.484506 2.759869 2.198298 7 H 3.287621 2.134780 4.175323 3.655813 2.445174 8 H 2.667014 2.142568 3.731959 2.502845 3.059804 9 C 3.420349 2.525912 4.317237 3.620895 2.980389 10 C 3.469325 3.111346 4.310856 3.358373 3.778602 11 H 3.692154 2.680517 4.404221 4.145730 2.742288 12 H 4.386107 3.442578 5.332210 4.491531 3.861971 13 H 3.991068 3.778603 4.905249 3.602454 4.593602 14 C 3.550170 3.469323 4.122993 3.528525 3.991064 15 H 4.122994 4.310854 4.601189 3.899887 4.905246 16 H 3.528523 3.358369 3.899885 3.801976 3.602448 6 7 8 9 10 6 C 0.000000 7 H 1.085416 0.000000 8 H 1.084222 1.752278 0.000000 9 C 1.559586 2.168997 2.172047 0.000000 10 C 2.525912 3.442578 2.680517 1.507857 0.000000 11 H 2.172047 2.560117 3.054866 1.084222 2.142568 12 H 2.168997 2.401362 2.560117 1.085416 2.134780 13 H 2.980391 3.861972 2.742289 2.198298 1.076825 14 C 3.420348 4.386106 3.692153 2.503043 1.315846 15 H 4.317236 5.332209 4.404220 3.484506 2.091911 16 H 3.620893 4.491529 4.145727 2.759869 2.091242 11 12 13 14 15 11 H 0.000000 12 H 1.752278 0.000000 13 H 3.059803 2.445173 0.000000 14 C 2.667015 3.287621 2.072499 0.000000 15 H 3.731960 4.175323 2.416522 1.073586 0.000000 16 H 2.502845 3.655814 3.041093 1.073929 1.824574 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9740341 2.7392868 1.9989155 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 222.2942178627 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= 1.03D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "PG_Trans_Chair_IRC.chk" B after Tr= 0.000000 0.000035 0.000000 Rot= 1.000000 0.000000 0.000119 0.000000 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=4723369. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.690090386 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=4699438. 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= 4.14D-02 3.31D-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= 1.28D-03 8.57D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.44D-05 6.96D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.13D-07 4.65D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.90D-10 4.28D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.85D-12 2.08D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.20D-14 1.14D-08. InvSVY: IOpt=1 It= 1 EMax= 1.67D-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 0.001456257 0.000485325 -0.000119975 2 6 0.000316280 -0.000175408 -0.000124328 3 1 0.000139530 0.000080520 -0.000005304 4 1 0.000209801 0.000053309 0.000027702 5 1 -0.000047757 -0.000021758 -0.000036328 6 6 -0.000079383 -0.000324592 -0.000217429 7 1 -0.000024800 -0.000040341 -0.000058850 8 1 -0.000025629 -0.000056633 0.000014088 9 6 0.000079523 -0.000324566 0.000217429 10 6 -0.000316198 -0.000175557 0.000124323 11 1 0.000025654 -0.000056623 -0.000014089 12 1 0.000024817 -0.000040332 0.000058850 13 1 0.000047770 -0.000021741 0.000036330 14 6 -0.001456472 0.000484713 0.000119979 15 1 -0.000139565 0.000080460 0.000005304 16 1 -0.000209828 0.000053223 -0.000027705 ------------------------------------------------------------------- Cartesian Forces: Max 0.001456472 RMS 0.000339318 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 = 0.000000164 at pt 55 Maximum DWI gradient std dev = 0.037039108 at pt 144 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 = 0.31432 NET REACTION COORDINATE UP TO THIS POINT = 9.11582 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.770617 -1.138032 -0.339282 2 6 0 1.535506 0.001282 0.275562 3 1 0 2.330127 -1.927814 0.125172 4 1 0 1.407864 -1.330796 -1.331651 5 1 0 1.904164 0.153620 1.275854 6 6 0 0.721461 1.135075 -0.294807 7 1 0 1.196916 2.081719 -0.057974 8 1 0 0.665500 1.054953 -1.374634 9 6 0 -0.721941 1.134768 0.294815 10 6 0 -1.535507 0.000635 -0.275562 11 1 0 -0.665946 1.054663 1.374641 12 1 0 -1.197796 2.081213 0.057988 13 1 0 -1.904231 0.152825 -1.275852 14 6 0 -1.770135 -1.138783 0.339274 15 1 0 -2.329311 -1.928799 -0.125185 16 1 0 -1.407299 -1.331401 1.331641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315806 0.000000 3 H 1.073557 2.091758 0.000000 4 H 1.074032 2.091377 1.824646 0.000000 5 H 2.072405 1.076893 2.416171 3.041198 0.000000 6 C 2.503941 1.507806 3.485037 2.761651 2.197502 7 H 3.282539 2.134036 4.170620 3.648563 2.448849 8 H 2.665037 2.142494 3.730590 2.498950 3.061335 9 C 3.432280 2.526110 4.327044 3.641493 2.970103 10 C 3.497297 3.120074 4.338506 3.398745 3.776457 11 H 3.698958 2.676562 4.408265 4.161145 2.725271 12 H 4.396913 3.441569 5.340698 4.512468 3.849801 13 H 4.005993 3.776459 4.921556 3.629631 4.584219 14 C 3.605186 3.497295 4.180976 3.595628 4.005990 15 H 4.180976 4.338504 4.666159 3.972360 4.921553 16 H 3.595626 3.398742 3.972358 3.875341 3.629626 6 7 8 9 10 6 C 0.000000 7 H 1.085488 0.000000 8 H 1.084241 1.752212 0.000000 9 C 1.559186 2.168684 2.172193 0.000000 10 C 2.526110 3.441569 2.676562 1.507806 0.000000 11 H 2.172193 2.564662 3.054712 1.084241 2.142494 12 H 2.168684 2.397519 2.564662 1.085488 2.134036 13 H 2.970104 3.849802 2.725273 2.197502 1.076893 14 C 3.432279 4.396912 3.698956 2.503941 1.315806 15 H 4.327043 5.340697 4.408264 3.485037 2.091758 16 H 3.641491 4.512467 4.161143 2.761651 2.091377 11 12 13 14 15 11 H 0.000000 12 H 1.752212 0.000000 13 H 3.061335 2.448849 0.000000 14 C 2.665037 3.282540 2.072405 0.000000 15 H 3.730591 4.170620 2.416171 1.073557 0.000000 16 H 2.498951 3.648564 3.041198 1.074032 1.824646 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0100346 2.6923710 1.9815248 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 221.9601751931 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= 1.02D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "PG_Trans_Chair_IRC.chk" B after Tr= 0.000000 0.000069 0.000000 Rot= 1.000000 0.000000 0.000145 0.000000 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=4723225. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.690308739 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=4699248. 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= 4.10D-02 3.37D-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= 1.20D-03 8.62D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.30D-05 6.65D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.06D-07 4.60D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.42D-10 4.20D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.55D-12 2.18D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.12D-14 1.12D-08. InvSVY: IOpt=1 It= 1 EMax= 2.50D-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 0.001179812 0.000479658 -0.000142940 2 6 0.000243833 -0.000239547 -0.000104490 3 1 0.000112924 0.000063831 -0.000008833 4 1 0.000184361 0.000067390 0.000041148 5 1 -0.000052324 -0.000040980 -0.000048332 6 6 -0.000046730 -0.000260893 -0.000129309 7 1 -0.000016197 -0.000030107 -0.000034921 8 1 -0.000014251 -0.000039008 0.000009564 9 6 0.000046843 -0.000260879 0.000129310 10 6 -0.000243726 -0.000239664 0.000104486 11 1 0.000014268 -0.000039003 -0.000009565 12 1 0.000016210 -0.000030101 0.000034922 13 1 0.000052345 -0.000040960 0.000048335 14 6 -0.001180022 0.000479164 0.000142944 15 1 -0.000112952 0.000063783 0.000008833 16 1 -0.000184394 0.000067315 -0.000041151 ------------------------------------------------------------------- Cartesian Forces: Max 0.001180022 RMS 0.000283232 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 = 0.000000172 at pt 63 Maximum DWI gradient std dev = 0.049461887 at pt 144 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 = 0.31424 NET REACTION COORDINATE UP TO THIS POINT = 9.43006 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.797615 -1.131304 -0.344737 2 6 0 1.539122 -0.000025 0.275468 3 1 0 2.361421 -1.917044 0.121307 4 1 0 1.450907 -1.321294 -1.343474 5 1 0 1.892861 0.149523 1.281630 6 6 0 0.720450 1.129439 -0.296737 7 1 0 1.195042 2.077754 -0.064542 8 1 0 0.662271 1.045388 -1.376175 9 6 0 -0.720927 1.129133 0.296744 10 6 0 -1.539123 -0.000673 -0.275468 11 1 0 -0.662713 1.045100 1.376182 12 1 0 -1.195920 2.077248 0.064556 13 1 0 -1.892926 0.148732 -1.281629 14 6 0 -1.797136 -1.132066 0.344729 15 1 0 -2.360610 -1.918041 -0.121319 16 1 0 -1.450346 -1.321917 1.343464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315775 0.000000 3 H 1.073527 2.091627 0.000000 4 H 1.074141 2.091532 1.824701 0.000000 5 H 2.072356 1.076967 2.415905 3.041348 0.000000 6 C 2.504705 1.507757 3.485485 2.763208 2.196822 7 H 3.277141 2.133345 4.165740 3.640695 2.452999 8 H 2.662867 2.142354 3.729017 2.494835 3.062818 9 C 3.444435 2.526514 4.337147 3.662208 2.959988 10 C 3.523768 3.127159 4.363960 3.438743 3.771688 11 H 3.708303 2.674310 4.415245 4.178963 2.709605 12 H 4.407219 3.440931 5.349043 4.531923 3.839006 13 H 4.017008 3.771689 4.933065 3.653221 4.571924 14 C 3.660273 3.523767 4.237889 3.665463 4.017006 15 H 4.237889 4.363959 4.728260 4.046903 4.933063 16 H 3.665461 3.438740 4.046901 3.954352 3.653217 6 7 8 9 10 6 C 0.000000 7 H 1.085566 0.000000 8 H 1.084267 1.752142 0.000000 9 C 1.558778 2.168259 2.172305 0.000000 10 C 2.526514 3.440931 2.674310 1.507757 0.000000 11 H 2.172305 2.567745 3.054676 1.084267 2.142354 12 H 2.168259 2.394445 2.567745 1.085566 2.133345 13 H 2.959989 3.839007 2.709606 2.196822 1.076967 14 C 3.444434 4.407219 3.708302 2.504705 1.315775 15 H 4.337146 5.349043 4.415245 3.485485 2.091627 16 H 3.662207 4.531922 4.178961 2.763208 2.091532 11 12 13 14 15 11 H 0.000000 12 H 1.752142 0.000000 13 H 3.062818 2.452999 0.000000 14 C 2.662867 3.277142 2.072356 0.000000 15 H 3.729017 4.165740 2.415905 1.073527 0.000000 16 H 2.494835 3.640695 3.041348 1.074141 1.824701 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0468402 2.6472309 1.9648032 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 221.6399720467 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= 1.02D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "PG_Trans_Chair_IRC.chk" B after Tr= 0.000000 0.000107 0.000000 Rot= 1.000000 0.000000 0.000175 0.000000 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=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) = -231.690489593 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=4699206. 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= 4.06D-02 3.42D-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= 1.11D-03 8.67D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.18D-05 6.29D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.89D-08 4.48D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.91D-10 4.07D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.24D-12 2.31D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.04D-14 1.09D-08. InvSVY: IOpt=1 It= 1 EMax= 2.50D-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 0.000942652 0.000480325 -0.000158256 2 6 0.000185924 -0.000300752 -0.000089956 3 1 0.000091627 0.000047723 -0.000011051 4 1 0.000165466 0.000082394 0.000064330 5 1 -0.000058884 -0.000060058 -0.000069389 6 6 -0.000021858 -0.000204598 -0.000059905 7 1 -0.000008519 -0.000020408 -0.000015717 8 1 -0.000005693 -0.000024348 0.000005100 9 6 0.000021946 -0.000204593 0.000059905 10 6 -0.000185794 -0.000300842 0.000089952 11 1 0.000005703 -0.000024346 -0.000005101 12 1 0.000008527 -0.000020405 0.000015717 13 1 0.000058913 -0.000060036 0.000069392 14 6 -0.000942860 0.000479931 0.000158259 15 1 -0.000091647 0.000047684 0.000011051 16 1 -0.000165504 0.000082327 -0.000064334 ------------------------------------------------------------------- Cartesian Forces: Max 0.000942860 RMS 0.000240293 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 = 0.000000174 at pt 83 Maximum DWI gradient std dev = 0.070845877 at pt 192 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 = 0.31415 NET REACTION COORDINATE UP TO THIS POINT = 9.74421 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.824051 -1.123985 -0.351610 2 6 0 1.541588 -0.002480 0.275804 3 1 0 2.390826 -1.907070 0.115234 4 1 0 1.495210 -1.308326 -1.357546 5 1 0 1.878557 0.141471 1.288605 6 6 0 0.719953 1.124276 -0.297375 7 1 0 1.193822 2.073554 -0.067238 8 1 0 0.661366 1.038354 -1.376681 9 6 0 -0.720428 1.123970 0.297382 10 6 0 -1.541587 -0.003130 -0.275804 11 1 0 -0.661806 1.038065 1.376688 12 1 0 -1.194698 2.073049 0.067251 13 1 0 -1.878618 0.140686 -1.288603 14 6 0 -1.823575 -1.124759 0.351602 15 1 0 -2.390019 -1.908079 -0.115247 16 1 0 -1.494655 -1.308968 1.357537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315753 0.000000 3 H 1.073498 2.091518 0.000000 4 H 1.074256 2.091702 1.824748 0.000000 5 H 2.072355 1.077049 2.415727 3.041543 0.000000 6 C 2.505325 1.507713 3.485846 2.764514 2.196269 7 H 3.271439 2.132730 4.160707 3.632196 2.457665 8 H 2.660510 2.142156 3.727246 2.490495 3.064261 9 C 3.456713 2.527068 4.347445 3.682920 2.950008 10 C 3.548180 3.132131 4.386544 3.477907 3.763731 11 H 3.720344 2.673878 4.425341 4.199322 2.695381 12 H 4.416935 3.440723 5.357204 4.549654 3.829829 13 H 4.023320 3.763731 4.938847 3.672479 4.556134 14 C 3.714793 3.548179 4.292908 3.737542 4.023318 15 H 4.292908 4.386544 4.786398 4.122865 4.938846 16 H 3.737541 3.477906 4.122864 4.038684 3.672476 6 7 8 9 10 6 C 0.000000 7 H 1.085654 0.000000 8 H 1.084305 1.752081 0.000000 9 C 1.558343 2.167720 2.172366 0.000000 10 C 2.527068 3.440723 2.673878 1.507713 0.000000 11 H 2.172366 2.569146 3.054803 1.084305 2.142156 12 H 2.167720 2.392303 2.569146 1.085654 2.132730 13 H 2.950009 3.829830 2.695382 2.196269 1.077049 14 C 3.456712 4.416935 3.720343 2.505325 1.315753 15 H 4.347445 5.357203 4.425340 3.485846 2.091518 16 H 3.682919 4.549653 4.199321 2.764514 2.091702 11 12 13 14 15 11 H 0.000000 12 H 1.752081 0.000000 13 H 3.064261 2.457664 0.000000 14 C 2.660510 3.271439 2.072355 0.000000 15 H 3.727246 4.160707 2.415727 1.073498 0.000000 16 H 2.490496 3.632196 3.041543 1.074256 1.824748 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0838928 2.6045006 1.9490273 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 221.3390981116 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= 1.01D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "PG_Trans_Chair_IRC.chk" B after Tr= 0.000000 0.000148 0.000000 Rot= 1.000000 0.000000 0.000208 0.000000 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=4723108. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.690641301 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=4699090. 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= 4.02D-02 3.45D-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= 1.02D-03 8.72D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.06D-05 5.90D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.21D-08 4.30D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.40D-10 3.90D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.94D-12 2.38D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.60D-15 1.06D-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 0.000745987 0.000484815 -0.000166282 2 6 0.000144837 -0.000355065 -0.000080261 3 1 0.000074901 0.000033434 -0.000013079 4 1 0.000152757 0.000097547 0.000098251 5 1 -0.000066954 -0.000078072 -0.000100673 6 6 -0.000004148 -0.000156281 -0.000008900 7 1 -0.000003142 -0.000013230 -0.000001627 8 1 0.000000589 -0.000012923 0.000003078 9 6 0.000004215 -0.000156281 0.000008900 10 6 -0.000144685 -0.000355136 0.000080258 11 1 -0.000000583 -0.000012923 -0.000003079 12 1 0.000003147 -0.000013229 0.000001627 13 1 0.000066990 -0.000078046 0.000100677 14 6 -0.000746195 0.000484504 0.000166285 15 1 -0.000074916 0.000033402 0.000013080 16 1 -0.000152801 0.000097486 -0.000098255 ------------------------------------------------------------------- Cartesian Forces: Max 0.000746195 RMS 0.000210920 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 = 0.000000196 at pt 95 Maximum DWI gradient std dev = 0.103946029 at pt 287 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 = 0.31411 NET REACTION COORDINATE UP TO THIS POINT = 10.05832 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.849597 -1.116154 -0.359753 2 6 0 1.542790 -0.006107 0.276509 3 1 0 2.417936 -1.898064 0.107101 4 1 0 1.540338 -1.291921 -1.373530 5 1 0 1.861222 0.129384 1.296537 6 6 0 0.719959 1.119688 -0.296745 7 1 0 1.193327 2.069190 -0.066031 8 1 0 0.662729 1.034025 -1.376195 9 6 0 -0.720432 1.119382 0.296752 10 6 0 -1.542788 -0.006757 -0.276509 11 1 0 -0.663167 1.033736 1.376201 12 1 0 -1.194202 2.068685 0.066044 13 1 0 -1.861277 0.128606 -1.296536 14 6 0 -1.849125 -1.116938 0.359745 15 1 0 -2.417133 -1.899085 -0.107114 16 1 0 -1.539791 -1.292581 1.373521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315737 0.000000 3 H 1.073473 2.091430 0.000000 4 H 1.074374 2.091877 1.824789 0.000000 5 H 2.072389 1.077133 2.415623 3.041765 0.000000 6 C 2.505802 1.507675 3.486122 2.765564 2.195844 7 H 3.265483 2.132209 4.155568 3.623125 2.462828 8 H 2.658021 2.141917 3.725327 2.486006 3.065657 9 C 3.468958 2.527709 4.357786 3.703418 2.940171 10 C 3.570150 3.134744 4.405852 3.515788 3.752371 11 H 3.734909 2.675228 4.438384 4.221982 2.682673 12 H 4.425971 3.440957 5.365102 4.565496 3.822383 13 H 4.024622 3.752372 4.938548 3.687114 4.536632 14 C 3.768053 3.570149 4.345319 3.810948 4.024620 15 H 4.345319 4.405851 4.839812 4.199290 4.938547 16 H 3.810947 3.515787 4.199289 4.127164 3.687112 6 7 8 9 10 6 C 0.000000 7 H 1.085753 0.000000 8 H 1.084355 1.752036 0.000000 9 C 1.557872 2.167077 2.172366 0.000000 10 C 2.527709 3.440957 2.675228 1.507676 0.000000 11 H 2.172366 2.568807 3.055108 1.084355 2.141917 12 H 2.167077 2.391180 2.568807 1.085753 2.132209 13 H 2.940171 3.822384 2.682674 2.195844 1.077133 14 C 3.468958 4.425970 3.734908 2.505802 1.315737 15 H 4.357786 5.365102 4.438384 3.486122 2.091430 16 H 3.703417 4.565496 4.221981 2.765564 2.091877 11 12 13 14 15 11 H 0.000000 12 H 1.752036 0.000000 13 H 3.065657 2.462828 0.000000 14 C 2.658021 3.265483 2.072389 0.000000 15 H 3.725327 4.155568 2.415623 1.073473 0.000000 16 H 2.486007 3.623126 3.041765 1.074374 1.824789 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1207238 2.5646801 1.9343955 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 221.0620518323 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= 9.98D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "PG_Trans_Chair_IRC.chk" B after Tr= 0.000000 0.000188 0.000000 Rot= 1.000000 0.000000 0.000238 0.000000 Ang= -0.03 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) = -231.690771468 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=4699022. 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= 3.98D-02 3.48D-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= 9.36D-04 8.76D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.52D-06 5.49D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.55D-08 4.19D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.89D-10 3.69D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.64D-12 2.41D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.77D-15 1.01D-08. InvSVY: IOpt=1 It= 1 EMax= 2.22D-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 0.000589638 0.000488735 -0.000168372 2 6 0.000119686 -0.000397511 -0.000074233 3 1 0.000061628 0.000022292 -0.000015906 4 1 0.000144598 0.000111033 0.000139727 5 1 -0.000075164 -0.000093301 -0.000139430 6 6 0.000007812 -0.000116189 0.000025464 7 1 -0.000000952 -0.000010137 0.000007435 8 1 0.000005255 -0.000004738 0.000005110 9 6 -0.000007762 -0.000116194 -0.000025464 10 6 -0.000119517 -0.000397570 0.000074230 11 1 -0.000005253 -0.000004740 -0.000005110 12 1 0.000000956 -0.000010137 -0.000007434 13 1 0.000075205 -0.000093272 0.000139433 14 6 -0.000589846 0.000488489 0.000168375 15 1 -0.000061638 0.000022265 0.000015906 16 1 -0.000144647 0.000110975 -0.000139731 ------------------------------------------------------------------- Cartesian Forces: Max 0.000589846 RMS 0.000193465 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 = 0.000000235 at pt 15 Maximum DWI gradient std dev = 0.147201414 at pt 283 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 = 0.31414 NET REACTION COORDINATE UP TO THIS POINT = 10.37246 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.874075 -1.107912 -0.368861 2 6 0 1.542788 -0.010798 0.277449 3 1 0 2.442673 -1.890035 0.097274 4 1 0 1.585806 -1.272447 -1.390794 5 1 0 1.841210 0.113623 1.304992 6 6 0 0.720398 1.115684 -0.295012 7 1 0 1.193511 2.064713 -0.061335 8 1 0 0.666051 1.032239 -1.374845 9 6 0 -0.720869 1.115378 0.295020 10 6 0 -1.542784 -0.011448 -0.277449 11 1 0 -0.666487 1.031948 1.374852 12 1 0 -1.194384 2.064208 0.061349 13 1 0 -1.841259 0.112854 -1.304991 14 6 0 -1.873606 -1.108707 0.368853 15 1 0 -2.441873 -1.891067 -0.097287 16 1 0 -1.585267 -1.273127 1.390785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315723 0.000000 3 H 1.073453 2.091360 0.000000 4 H 1.074485 2.092042 1.824824 0.000000 5 H 2.072441 1.077210 2.415571 3.041987 0.000000 6 C 2.506154 1.507647 3.486326 2.766377 2.195532 7 H 3.259339 2.131787 4.150373 3.613585 2.468423 8 H 2.655480 2.141651 3.723333 2.481488 3.066983 9 C 3.481019 2.528384 4.368021 3.723496 2.930496 10 C 3.589640 3.135071 4.421919 3.552144 3.737804 11 H 3.751532 2.678155 4.453882 4.246394 2.671469 12 H 4.434283 3.441578 5.372663 4.579458 3.816577 13 H 4.021233 3.737804 4.932543 3.697458 4.513601 14 C 3.819599 3.589639 4.394826 3.884675 4.021232 15 H 4.394826 4.421919 4.888420 4.275284 4.932542 16 H 3.884674 3.552143 4.275283 4.218161 3.697456 6 7 8 9 10 6 C 0.000000 7 H 1.085862 0.000000 8 H 1.084415 1.752007 0.000000 9 C 1.557366 2.166351 2.172305 0.000000 10 C 2.528384 3.441578 2.678155 1.507647 0.000000 11 H 2.172305 2.566871 3.055568 1.084415 2.141651 12 H 2.166351 2.391044 2.566872 1.085862 2.131787 13 H 2.930496 3.816577 2.671470 2.195532 1.077210 14 C 3.481019 4.434283 3.751532 2.506154 1.315723 15 H 4.368021 5.372663 4.453882 3.486326 2.091360 16 H 3.723496 4.579458 4.246393 2.766376 2.092042 11 12 13 14 15 11 H 0.000000 12 H 1.752007 0.000000 13 H 3.066983 2.468423 0.000000 14 C 2.655480 3.259339 2.072441 0.000000 15 H 3.723333 4.150373 2.415571 1.073453 0.000000 16 H 2.481488 3.613585 3.041987 1.074485 1.824824 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1571859 2.5279072 1.9209374 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 220.8104867374 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= 9.87D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "PG_Trans_Chair_IRC.chk" B after Tr= 0.000000 0.000223 0.000000 Rot= 1.000000 0.000000 0.000262 0.000000 Ang= -0.03 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=4723022. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.690886216 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=4698980. 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= 3.93D-02 3.49D-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= 8.50D-04 8.79D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.53D-06 5.07D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.92D-08 4.15D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.40D-10 3.47D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.37D-12 2.39D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.96D-15 9.49D-09. InvSVY: IOpt=1 It= 1 EMax= 1.67D-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 0.000470468 0.000488631 -0.000165890 2 6 0.000106798 -0.000425280 -0.000070913 3 1 0.000050900 0.000014877 -0.000019650 4 1 0.000138510 0.000120896 0.000182346 5 1 -0.000081633 -0.000104119 -0.000179690 6 6 0.000015622 -0.000084363 0.000046319 7 1 -0.000001649 -0.000011076 0.000012254 8 1 0.000008761 0.000000585 0.000010767 9 6 -0.000015585 -0.000084370 -0.000046319 10 6 -0.000106618 -0.000425331 0.000070910 11 1 -0.000008762 0.000000582 -0.000010767 12 1 0.000001654 -0.000011076 -0.000012254 13 1 0.000081678 -0.000104087 0.000179692 14 6 -0.000470675 0.000488435 0.000165893 15 1 -0.000050906 0.000014855 0.000019650 16 1 -0.000138563 0.000120840 -0.000182349 ------------------------------------------------------------------- Cartesian Forces: Max 0.000488631 RMS 0.000184271 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 = 0.000000314 at pt 17 Maximum DWI gradient std dev = 0.194418559 at pt 279 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 = 0.31423 NET REACTION COORDINATE UP TO THIS POINT = 10.68669 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.897507 -1.099348 -0.378578 2 6 0 1.541772 -0.016370 0.278464 3 1 0 2.465295 -1.882836 0.086212 4 1 0 1.631265 -1.250450 -1.408632 5 1 0 1.819084 0.094818 1.313479 6 6 0 0.721163 1.112182 -0.292427 7 1 0 1.194239 2.060140 -0.053851 8 1 0 0.670876 1.032574 -1.372812 9 6 0 -0.721634 1.111875 0.292435 10 6 0 -1.541765 -0.017020 -0.278464 11 1 0 -0.671312 1.032281 1.372819 12 1 0 -1.195109 2.059635 0.053865 13 1 0 -1.819124 0.094058 -1.313479 14 6 0 -1.897042 -1.100153 0.378570 15 1 0 -2.464498 -1.883877 -0.086224 16 1 0 -1.630736 -1.251149 1.408624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315710 0.000000 3 H 1.073436 2.091303 0.000000 4 H 1.074583 2.092189 1.824849 0.000000 5 H 2.072496 1.077275 2.415552 3.042189 0.000000 6 C 2.506406 1.507629 3.486473 2.766989 2.195312 7 H 3.253060 2.131457 4.145149 3.603669 2.474371 8 H 2.652964 2.141368 3.721331 2.477060 3.068212 9 C 3.492802 2.529059 4.378051 3.743039 2.920990 10 C 3.606945 3.133428 4.435176 3.587025 3.720497 11 H 3.769624 2.682354 4.471193 4.271907 2.661659 12 H 4.441898 3.442494 5.379840 4.591726 3.812151 13 H 4.013927 3.720497 4.921736 3.704314 4.487479 14 C 3.869351 3.606945 4.441627 3.957984 4.013926 15 H 4.441627 4.435176 4.932808 4.350319 4.921736 16 H 3.957983 3.587025 4.350318 4.310172 3.704313 6 7 8 9 10 6 C 0.000000 7 H 1.085976 0.000000 8 H 1.084480 1.751987 0.000000 9 C 1.556832 2.165568 2.172192 0.000000 10 C 2.529059 3.442494 2.682354 1.507629 0.000000 11 H 2.172192 2.563622 3.056134 1.084480 2.141368 12 H 2.165568 2.391775 2.563622 1.085976 2.131457 13 H 2.920990 3.812151 2.661659 2.195312 1.077275 14 C 3.492802 4.441898 3.769624 2.506406 1.315710 15 H 4.378051 5.379840 4.471193 3.486473 2.091303 16 H 3.743039 4.591726 4.271907 2.766989 2.092189 11 12 13 14 15 11 H 0.000000 12 H 1.751987 0.000000 13 H 3.068212 2.474371 0.000000 14 C 2.652964 3.253060 2.072496 0.000000 15 H 3.721331 4.145149 2.415552 1.073436 0.000000 16 H 2.477060 3.603669 3.042189 1.074583 1.824849 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1935125 2.4939308 1.9085129 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 220.5828514989 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= 9.76D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "PG_Trans_Chair_IRC.chk" B after Tr= 0.000000 0.000250 0.000000 Rot= 1.000000 0.000000 0.000279 0.000000 Ang= -0.03 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=4722874. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.690989895 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=4698782. 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= 3.90D-02 3.48D-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= 7.69D-04 8.83D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.65D-06 4.86D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.34D-08 4.10D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.94D-10 3.23D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.11D-12 2.34D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.19D-15 9.33D-09. InvSVY: IOpt=1 It= 1 EMax= 1.94D-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 0.000382130 0.000484007 -0.000159768 2 6 0.000101901 -0.000439605 -0.000069886 3 1 0.000042296 0.000010689 -0.000023651 4 1 0.000132372 0.000126251 0.000220383 5 1 -0.000084992 -0.000110021 -0.000215937 6 6 0.000020532 -0.000060405 0.000057449 7 1 -0.000004002 -0.000014497 0.000014092 8 1 0.000011285 0.000003710 0.000018040 9 6 -0.000020506 -0.000060414 -0.000057449 10 6 -0.000101716 -0.000439653 0.000069884 11 1 -0.000011287 0.000003705 -0.000018040 12 1 0.000004008 -0.000014495 -0.000014092 13 1 0.000085040 -0.000109988 0.000215939 14 6 -0.000382334 0.000483848 0.000159771 15 1 -0.000042300 0.000010671 0.000023651 16 1 -0.000132426 0.000126197 -0.000220385 ------------------------------------------------------------------- Cartesian Forces: Max 0.000484007 RMS 0.000179473 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 = 0.000000369 at pt 21 Maximum DWI gradient std dev = 0.238980268 at pt 275 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 = 0.31432 NET REACTION COORDINATE UP TO THIS POINT = 11.00100 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.920059 -1.090515 -0.388594 2 6 0 1.539977 -0.022630 0.279409 3 1 0 2.486238 -1.876246 0.074332 4 1 0 1.676554 -1.226463 -1.426442 5 1 0 1.795414 0.073631 1.321577 6 6 0 0.722149 1.109055 -0.289244 7 1 0 1.195352 2.055461 -0.044324 8 1 0 0.676746 1.034524 -1.370272 9 6 0 -0.722618 1.108748 0.289251 10 6 0 -1.539968 -0.023280 -0.279409 11 1 0 -0.677184 1.034229 1.370279 12 1 0 -1.196221 2.054955 0.044338 13 1 0 -1.795445 0.072882 -1.321576 14 6 0 -1.919597 -1.091330 0.388586 15 1 0 -2.485445 -1.877297 -0.074344 16 1 0 -1.676035 -1.227181 1.426433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315701 0.000000 3 H 1.073421 2.091257 0.000000 4 H 1.074665 2.092318 1.824864 0.000000 5 H 2.072549 1.077324 2.415550 3.042364 0.000000 6 C 2.506585 1.507621 3.486577 2.767445 2.195163 7 H 3.246673 2.131205 4.139902 3.593443 2.480606 8 H 2.650530 2.141072 3.719371 2.472819 3.069329 9 C 3.504279 2.529714 4.387840 3.762026 2.911640 10 C 3.622526 3.130230 4.446229 3.620683 3.700989 11 H 3.788646 2.687518 4.489719 4.297959 2.653084 12 H 4.448889 3.443603 5.386626 4.602578 3.808787 13 H 4.003613 3.700989 4.907185 3.708648 4.458758 14 C 3.917521 3.622526 4.486227 4.030495 4.003612 15 H 4.486227 4.446229 4.973905 4.424249 4.907185 16 H 4.030495 3.620682 4.424249 4.402130 3.708647 6 7 8 9 10 6 C 0.000000 7 H 1.086089 0.000000 8 H 1.084545 1.751971 0.000000 9 C 1.556281 2.164751 2.172038 0.000000 10 C 2.529714 3.443603 2.687518 1.507621 0.000000 11 H 2.172038 2.559376 3.056754 1.084545 2.141072 12 H 2.164751 2.393215 2.559376 1.086089 2.131205 13 H 2.911640 3.808787 2.653085 2.195163 1.077324 14 C 3.504279 4.448888 3.788646 2.506585 1.315701 15 H 4.387840 5.386626 4.489719 3.486577 2.091257 16 H 3.762026 4.602578 4.297959 2.767445 2.092318 11 12 13 14 15 11 H 0.000000 12 H 1.751971 0.000000 13 H 3.069329 2.480606 0.000000 14 C 2.650530 3.246673 2.072549 0.000000 15 H 3.719371 4.139902 2.415550 1.073421 0.000000 16 H 2.472819 3.593443 3.042364 1.074665 1.824864 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2301796 2.4622800 1.8968919 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 220.3756060929 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= 9.64D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "PG_Trans_Chair_IRC.chk" B after Tr= 0.000000 0.000271 0.000000 Rot= 1.000000 0.000000 0.000289 0.000000 Ang= -0.03 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=4722904. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.691085298 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=4698824. 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= 3.94D-02 3.46D-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= 7.38D-04 8.85D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.88D-06 4.87D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.79D-08 4.04D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.51D-10 3.00D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.89D-12 2.27D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.47D-15 9.14D-09. InvSVY: IOpt=1 It= 1 EMax= 1.67D-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 0.000316644 0.000476349 -0.000150677 2 6 0.000101796 -0.000444214 -0.000070930 3 1 0.000035591 0.000008686 -0.000027179 4 1 0.000125109 0.000127460 0.000251360 5 1 -0.000084937 -0.000111631 -0.000245652 6 6 0.000023388 -0.000043219 0.000062254 7 1 -0.000006776 -0.000018648 0.000014152 8 1 0.000012911 0.000005329 0.000024983 9 6 -0.000023370 -0.000043229 -0.000062254 10 6 -0.000101608 -0.000444261 0.000070927 11 1 -0.000012913 0.000005324 -0.000024983 12 1 0.000006784 -0.000018645 -0.000014152 13 1 0.000084985 -0.000111598 0.000245652 14 6 -0.000316845 0.000476216 0.000150680 15 1 -0.000035595 0.000008671 0.000027179 16 1 -0.000125164 0.000127409 -0.000251361 ------------------------------------------------------------------- Cartesian Forces: Max 0.000476349 RMS 0.000176480 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 = 0.000000414 at pt 23 Maximum DWI gradient std dev = 0.277604014 at pt 272 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 = 0.31437 NET REACTION COORDINATE UP TO THIS POINT = 11.31538 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.941936 -1.081438 -0.398680 2 6 0 1.537621 -0.029418 0.280171 3 1 0 2.505954 -1.870046 0.061952 4 1 0 1.721631 -1.200911 -1.443784 5 1 0 1.770673 0.050616 1.328972 6 6 0 0.723268 1.106179 -0.285672 7 1 0 1.196712 2.050653 -0.033383 8 1 0 0.683288 1.037638 -1.367373 9 6 0 -0.723736 1.105871 0.285680 10 6 0 -1.537609 -0.030066 -0.280171 11 1 0 -0.683726 1.037339 1.367380 12 1 0 -1.197579 2.050147 0.033397 13 1 0 -1.770694 0.049877 -1.328972 14 6 0 -1.941479 -1.082262 0.398673 15 1 0 -2.505163 -1.871105 -0.061965 16 1 0 -1.721123 -1.201649 1.443776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315696 0.000000 3 H 1.073407 2.091220 0.000000 4 H 1.074732 2.092433 1.824869 0.000000 5 H 2.072598 1.077359 2.415559 3.042516 0.000000 6 C 2.506709 1.507623 3.486650 2.767782 2.195073 7 H 3.240185 2.131016 4.134621 3.582938 2.487085 8 H 2.648215 2.140769 3.717487 2.468825 3.070324 9 C 3.515463 2.530345 4.397390 3.780490 2.902430 10 C 3.636848 3.125864 4.455668 3.653425 3.679753 11 H 3.808187 2.693395 4.509002 4.324136 2.645595 12 H 4.455342 3.444823 5.393041 4.612291 3.806200 13 H 3.991108 3.679753 4.889836 3.711332 4.427861 14 C 3.964428 3.636848 4.529199 4.102084 3.991108 15 H 4.529199 4.455668 5.012649 4.497151 4.889836 16 H 4.102084 3.653425 4.497151 4.493389 3.711332 6 7 8 9 10 6 C 0.000000 7 H 1.086200 0.000000 8 H 1.084607 1.751951 0.000000 9 C 1.555720 2.163917 2.171855 0.000000 10 C 2.530345 3.444823 2.693395 1.507623 0.000000 11 H 2.171855 2.554406 3.057384 1.084607 2.140769 12 H 2.163917 2.395222 2.554406 1.086200 2.131016 13 H 2.902430 3.806200 2.645595 2.195073 1.077359 14 C 3.515463 4.455342 3.808187 2.506709 1.315696 15 H 4.397390 5.393041 4.509002 3.486650 2.091220 16 H 3.780490 4.612291 4.324136 2.767782 2.092433 11 12 13 14 15 11 H 0.000000 12 H 1.751951 0.000000 13 H 3.070324 2.487085 0.000000 14 C 2.648215 3.240185 2.072598 0.000000 15 H 3.717487 4.134621 2.415559 1.073407 0.000000 16 H 2.468825 3.582938 3.042516 1.074732 1.824869 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2677223 2.4324573 1.8858386 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 220.1847693101 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= 9.53D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "PG_Trans_Chair_IRC.chk" B after Tr= 0.000000 0.000287 0.000000 Rot= 1.000000 0.000000 0.000295 0.000000 Ang= -0.03 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=4722874. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.691174070 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=4698782. 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= 3.98D-02 3.43D-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= 7.37D-04 8.87D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.19D-06 4.88D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.29D-08 3.99D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.12D-10 2.83D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.68D-12 2.18D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.81D-15 8.82D-09. InvSVY: IOpt=1 It= 1 EMax= 3.61D-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 0.000266370 0.000467163 -0.000139161 2 6 0.000104599 -0.000442737 -0.000073690 3 1 0.000030473 0.000007923 -0.000029864 4 1 0.000116478 0.000125443 0.000275518 5 1 -0.000081914 -0.000109992 -0.000268924 6 6 0.000024775 -0.000031228 0.000063166 7 1 -0.000009269 -0.000022459 0.000013253 8 1 0.000013762 0.000005986 0.000030627 9 6 -0.000024762 -0.000031239 -0.000063166 10 6 -0.000104412 -0.000442783 0.000073687 11 1 -0.000013764 0.000005981 -0.000030627 12 1 0.000009279 -0.000022455 -0.000013253 13 1 0.000081961 -0.000109960 0.000268925 14 6 -0.000266567 0.000467051 0.000139164 15 1 -0.000030476 0.000007910 0.000029864 16 1 -0.000116532 0.000125396 -0.000275519 ------------------------------------------------------------------- Cartesian Forces: Max 0.000467163 RMS 0.000174007 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 = 0.000000450 at pt 23 Maximum DWI gradient std dev = 0.310383476 at pt 269 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 = 0.31440 NET REACTION COORDINATE UP TO THIS POINT = 11.62978 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.963326 -1.072126 -0.408683 2 6 0 1.534876 -0.036613 0.280670 3 1 0 2.524819 -1.864058 0.049292 4 1 0 1.766506 -1.174100 -1.460363 5 1 0 1.745217 0.026184 1.335452 6 6 0 0.724459 1.103451 -0.281866 7 1 0 1.198217 2.045694 -0.021498 8 1 0 0.690226 1.041566 -1.364223 9 6 0 -0.724925 1.103142 0.281874 10 6 0 -1.534860 -0.037260 -0.280671 11 1 0 -0.690666 1.041265 1.364230 12 1 0 -1.199082 2.045187 0.021512 13 1 0 -1.745228 0.025456 -1.335451 14 6 0 -1.962872 -1.072958 0.408675 15 1 0 -2.524031 -1.865125 -0.049305 16 1 0 -1.766009 -1.174856 1.460355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315699 0.000000 3 H 1.073393 2.091191 0.000000 4 H 1.074788 2.092541 1.824867 0.000000 5 H 2.072646 1.077381 2.415575 3.042650 0.000000 6 C 2.506792 1.507636 3.486699 2.768023 2.195032 7 H 3.233590 2.130879 4.129291 3.572164 2.493780 8 H 2.646041 2.140462 3.715698 2.465116 3.071197 9 C 3.526380 2.530957 4.406724 3.798480 2.893349 10 C 3.650293 3.120638 4.463974 3.685525 3.657155 11 H 3.827965 2.699807 4.528721 4.350157 2.639080 12 H 4.461337 3.446096 5.399112 4.621090 3.804170 13 H 3.977054 3.657155 4.870429 3.713060 4.395103 14 C 4.010375 3.650293 4.571036 4.172745 3.977054 15 H 4.571036 4.463974 5.049813 4.569170 4.870429 16 H 4.172745 3.685525 4.569170 4.583586 3.713059 6 7 8 9 10 6 C 0.000000 7 H 1.086306 0.000000 8 H 1.084665 1.751924 0.000000 9 C 1.555159 2.163080 2.171654 0.000000 10 C 2.530957 3.446096 2.699807 1.507636 0.000000 11 H 2.171654 2.548921 3.057993 1.084665 2.140462 12 H 2.163080 2.397685 2.548921 1.086306 2.130879 13 H 2.893349 3.804170 2.639080 2.195032 1.077381 14 C 3.526380 4.461337 3.827965 2.506792 1.315699 15 H 4.406724 5.399112 4.528721 3.486699 2.091191 16 H 3.798480 4.621090 4.350157 2.768023 2.092541 11 12 13 14 15 11 H 0.000000 12 H 1.751924 0.000000 13 H 3.071197 2.493780 0.000000 14 C 2.646041 3.233590 2.072646 0.000000 15 H 3.715698 4.129291 2.415575 1.073393 0.000000 16 H 2.465116 3.572164 3.042650 1.074788 1.824867 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3066222 2.4040461 1.8751573 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 220.0068641328 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= 9.42D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "PG_Trans_Chair_IRC.chk" B after Tr= 0.000000 0.000299 0.000000 Rot= 1.000000 0.000000 0.000298 0.000000 Ang= -0.03 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=4722874. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.691257053 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=4698782. 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= 4.01D-02 3.45D-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= 7.35D-04 8.87D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.59D-06 4.89D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.83D-08 4.12D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.76D-10 2.85D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.50D-12 2.08D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.20D-15 8.39D-09. InvSVY: IOpt=1 It= 1 EMax= 2.50D-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 0.000225078 0.000457087 -0.000125595 2 6 0.000109357 -0.000437491 -0.000077669 3 1 0.000026526 0.000007777 -0.000031656 4 1 0.000106567 0.000121063 0.000294228 5 1 -0.000076575 -0.000106010 -0.000286965 6 6 0.000025103 -0.000022837 0.000061634 7 1 -0.000011260 -0.000025536 0.000011835 8 1 0.000013994 0.000006035 0.000034809 9 6 -0.000025093 -0.000022847 -0.000061634 10 6 -0.000109172 -0.000437539 0.000077667 11 1 -0.000013996 0.000006029 -0.000034809 12 1 0.000011270 -0.000025531 -0.000011835 13 1 0.000076621 -0.000105980 0.000286965 14 6 -0.000225271 0.000456992 0.000125598 15 1 -0.000026529 0.000007766 0.000031656 16 1 -0.000106619 0.000121020 -0.000294228 ------------------------------------------------------------------- Cartesian Forces: Max 0.000457087 RMS 0.000171497 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 = 0.000000480 at pt 23 Maximum DWI gradient std dev = 0.339136276 at pt 267 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 = 0.31442 NET REACTION COORDINATE UP TO THIS POINT = 11.94420 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.984371 -1.062580 -0.418500 2 6 0 1.531868 -0.044132 0.280854 3 1 0 2.543119 -1.858147 0.036493 4 1 0 1.811198 -1.146238 -1.475988 5 1 0 1.719304 0.000627 1.340874 6 6 0 0.725679 1.100793 -0.277934 7 1 0 1.199795 2.040564 -0.008997 8 1 0 0.697372 1.046057 -1.360900 9 6 0 -0.726144 1.100485 0.277941 10 6 0 -1.531850 -0.044778 -0.280855 11 1 0 -0.697814 1.045753 1.360907 12 1 0 -1.200658 2.040056 0.009011 13 1 0 -1.719305 -0.000091 -1.340874 14 6 0 -1.983922 -1.063422 0.418493 15 1 0 -2.542333 -1.859222 -0.036506 16 1 0 -1.810713 -1.147014 1.475981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315709 0.000000 3 H 1.073380 2.091169 0.000000 4 H 1.074834 2.092644 1.824862 0.000000 5 H 2.072695 1.077393 2.415599 3.042771 0.000000 6 C 2.506841 1.507661 3.486729 2.768183 2.195039 7 H 3.226880 2.130785 4.123898 3.561121 2.500677 8 H 2.644019 2.140153 3.714013 2.461709 3.071946 9 C 3.537057 2.531556 4.415866 3.816037 2.884394 10 C 3.663151 3.114785 4.471508 3.717193 3.633465 11 H 3.847789 2.706631 4.548665 4.375836 2.633468 12 H 4.466937 3.447382 5.404869 4.629143 3.802540 13 H 3.961927 3.633465 4.849512 3.714345 4.360711 14 C 4.055602 3.663151 4.612115 4.242505 3.961927 15 H 4.612115 4.471508 5.085975 4.640440 4.849512 16 H 4.242505 3.717193 4.640440 4.672511 3.714345 6 7 8 9 10 6 C 0.000000 7 H 1.086407 0.000000 8 H 1.084718 1.751889 0.000000 9 C 1.554601 2.162250 2.171442 0.000000 10 C 2.531556 3.447382 2.706631 1.507661 0.000000 11 H 2.171442 2.543071 3.058559 1.084718 2.140153 12 H 2.162250 2.400521 2.543071 1.086407 2.130785 13 H 2.884394 3.802540 2.633468 2.195039 1.077393 14 C 3.537057 4.466937 3.847789 2.506841 1.315709 15 H 4.415866 5.404869 4.548665 3.486729 2.091169 16 H 3.816036 4.629143 4.375836 2.768183 2.092644 11 12 13 14 15 11 H 0.000000 12 H 1.751889 0.000000 13 H 3.071946 2.500677 0.000000 14 C 2.644019 3.226880 2.072695 0.000000 15 H 3.714013 4.123898 2.415599 1.073380 0.000000 16 H 2.461709 3.561121 3.042771 1.074834 1.824862 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3472735 2.3767340 1.8647009 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 219.8391806483 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= 9.32D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "PG_Trans_Chair_IRC.chk" B after Tr= 0.000000 0.000308 0.000000 Rot= 1.000000 0.000000 0.000298 0.000000 Ang= -0.03 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=4722904. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.691334502 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=4698824. 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= 4.05D-02 3.49D-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= 7.33D-04 8.87D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.85D-06 4.89D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.40D-08 4.07D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.44D-10 2.85D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.34D-12 1.97D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.64D-15 8.04D-09. InvSVY: IOpt=1 It= 1 EMax= 1.94D-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 0.000188087 0.000445978 -0.000110134 2 6 0.000115653 -0.000429527 -0.000082341 3 1 0.000023334 0.000007896 -0.000032633 4 1 0.000095489 0.000114894 0.000308897 5 1 -0.000069460 -0.000100269 -0.000301042 6 6 0.000024639 -0.000016729 0.000058387 7 1 -0.000012763 -0.000027839 0.000010084 8 1 0.000013741 0.000005676 0.000037718 9 6 -0.000024632 -0.000016740 -0.000058387 10 6 -0.000115471 -0.000429577 0.000082338 11 1 -0.000013743 0.000005671 -0.000037718 12 1 0.000012775 -0.000027833 -0.000010084 13 1 0.000069502 -0.000100242 0.000301042 14 6 -0.000188275 0.000445898 0.000110137 15 1 -0.000023337 0.000007886 0.000032633 16 1 -0.000095538 0.000114856 -0.000308898 ------------------------------------------------------------------- Cartesian Forces: Max 0.000445978 RMS 0.000168689 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 = 0.000000453 at pt 46 Maximum DWI gradient std dev = 0.366408843 at pt 353 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 = 0.31442 NET REACTION COORDINATE UP TO THIS POINT = 12.25862 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.005177 -1.052802 -0.428067 2 6 0 1.528696 -0.051916 0.280687 3 1 0 2.561062 -1.852216 0.023649 4 1 0 1.855715 -1.117477 -1.490531 5 1 0 1.693131 -0.025844 1.345142 6 6 0 0.726899 1.098150 -0.273950 7 1 0 1.201398 2.035247 0.003883 8 1 0 0.704593 1.050928 -1.357459 9 6 0 -0.727363 1.097841 0.273957 10 6 0 -1.528674 -0.052560 -0.280687 11 1 0 -0.705038 1.050621 1.357466 12 1 0 -1.202258 2.034739 -0.003869 13 1 0 -1.693120 -0.026551 -1.345143 14 6 0 -2.004732 -1.053653 0.428060 15 1 0 -2.560279 -1.853298 -0.023661 16 1 0 -1.855243 -1.118272 1.490524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315728 0.000000 3 H 1.073367 2.091155 0.000000 4 H 1.074873 2.092744 1.824856 0.000000 5 H 2.072749 1.077397 2.415633 3.042884 0.000000 6 C 2.506859 1.507698 3.486744 2.768267 2.195092 7 H 3.220045 2.130726 4.118428 3.549799 2.507763 8 H 2.642153 2.139844 3.712436 2.458612 3.072573 9 C 3.547518 2.532151 4.424843 3.833190 2.875569 10 C 3.675638 3.108481 4.478541 3.748582 3.608887 11 H 3.867529 2.713781 4.568691 4.401045 2.628715 12 H 4.472191 3.448654 5.410338 4.636575 3.801199 13 H 3.946089 3.608887 4.827495 3.715574 4.324850 14 C 4.100284 3.675638 4.652712 4.311394 3.946089 15 H 4.652712 4.478541 5.121560 4.711066 4.827495 16 H 4.311394 3.748581 4.711066 4.760031 3.715574 6 7 8 9 10 6 C 0.000000 7 H 1.086504 0.000000 8 H 1.084767 1.751842 0.000000 9 C 1.554053 2.161432 2.171226 0.000000 10 C 2.532151 3.448654 2.713781 1.507698 0.000000 11 H 2.171226 2.536961 3.059065 1.084767 2.139844 12 H 2.161432 2.403669 2.536961 1.086504 2.130726 13 H 2.875569 3.801199 2.628715 2.195092 1.077397 14 C 3.547518 4.472191 3.867529 2.506859 1.315728 15 H 4.424842 5.410338 4.568691 3.486744 2.091155 16 H 3.833190 4.636575 4.401045 2.768267 2.092744 11 12 13 14 15 11 H 0.000000 12 H 1.751842 0.000000 13 H 3.072573 2.507763 0.000000 14 C 2.642153 3.220045 2.072749 0.000000 15 H 3.712436 4.118428 2.415633 1.073367 0.000000 16 H 2.458612 3.549799 3.042884 1.074873 1.824856 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3899954 2.3502928 1.8543620 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 219.6796533715 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= 9.22D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "PG_Trans_Chair_IRC.chk" B after Tr= 0.000000 0.000317 0.000000 Rot= 1.000000 0.000000 0.000297 0.000000 Ang= -0.03 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=4722847. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.691406208 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=4698750. 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= 4.08D-02 3.53D-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= 7.32D-04 8.86D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.26D-06 4.89D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.02D-08 3.81D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.14D-10 2.83D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.19D-12 1.85D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.13D-15 7.86D-09. InvSVY: IOpt=1 It= 1 EMax= 1.94D-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 0.000151986 0.000433258 -0.000092734 2 6 0.000123363 -0.000419073 -0.000087220 3 1 0.000020552 0.000008083 -0.000032872 4 1 0.000083276 0.000107237 0.000320538 5 1 -0.000060907 -0.000093080 -0.000312055 6 6 0.000023532 -0.000011942 0.000053708 7 1 -0.000013859 -0.000029425 0.000008055 8 1 0.000013092 0.000005014 0.000039586 9 6 -0.000023528 -0.000011951 -0.000053708 10 6 -0.000123186 -0.000419126 0.000087218 11 1 -0.000013094 0.000005009 -0.000039585 12 1 0.000013872 -0.000029419 -0.000008055 13 1 0.000060947 -0.000093056 0.000312055 14 6 -0.000152169 0.000433193 0.000092737 15 1 -0.000020555 0.000008075 0.000032872 16 1 -0.000083321 0.000107204 -0.000320538 ------------------------------------------------------------------- Cartesian Forces: Max 0.000433258 RMS 0.000165432 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 = 0.000000526 at pt 19 Maximum DWI gradient std dev = 0.394923608 at pt 350 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 = 0.31442 NET REACTION COORDINATE UP TO THIS POINT = 12.57304 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.025826 -1.042791 -0.437335 2 6 0 1.525439 -0.059915 0.280143 3 1 0 2.578816 -1.846188 0.010827 4 1 0 1.900057 -1.087934 -1.503904 5 1 0 1.666860 -0.053061 1.348192 6 6 0 0.728099 1.095476 -0.269972 7 1 0 1.202989 2.029733 0.016963 8 1 0 0.711790 1.056038 -1.353944 9 6 0 -0.728563 1.095166 0.269979 10 6 0 -1.525413 -0.060558 -0.280144 11 1 0 -0.712237 1.055728 1.353951 12 1 0 -1.203847 2.029224 -0.016949 13 1 0 -1.666837 -0.053757 -1.348192 14 6 0 -2.025385 -1.043651 0.437328 15 1 0 -2.578035 -1.847278 -0.010839 16 1 0 -1.899597 -1.088748 1.503896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315754 0.000000 3 H 1.073355 2.091149 0.000000 4 H 1.074907 2.092842 1.824848 0.000000 5 H 2.072807 1.077392 2.415680 3.042991 0.000000 6 C 2.506849 1.507748 3.486744 2.768276 2.195191 7 H 3.213075 2.130696 4.112870 3.538190 2.515031 8 H 2.640445 2.139537 3.710970 2.455827 3.073076 9 C 3.557782 2.532753 4.433675 3.849965 2.866883 10 C 3.687926 3.101874 4.485291 3.779807 3.583593 11 H 3.887091 2.721197 4.588695 4.425687 2.624795 12 H 4.477142 3.449894 5.415545 4.643483 3.800064 13 H 3.929837 3.583593 4.804718 3.717056 4.287660 14 C 4.144557 3.687926 4.693041 4.379434 3.929837 15 H 4.693041 4.485291 5.156897 4.781125 4.804718 16 H 4.379434 3.779807 4.781125 4.846054 3.717056 6 7 8 9 10 6 C 0.000000 7 H 1.086595 0.000000 8 H 1.084812 1.751783 0.000000 9 C 1.553516 2.160631 2.171007 0.000000 10 C 2.532753 3.449894 2.721197 1.507748 0.000000 11 H 2.171007 2.530674 3.059501 1.084812 2.139537 12 H 2.160631 2.407076 2.530674 1.086595 2.130696 13 H 2.866883 3.800064 2.624795 2.195191 1.077392 14 C 3.557782 4.477142 3.887091 2.506849 1.315754 15 H 4.433675 5.415545 4.588695 3.486744 2.091149 16 H 3.849965 4.643483 4.425687 2.768276 2.092842 11 12 13 14 15 11 H 0.000000 12 H 1.751783 0.000000 13 H 3.073076 2.515031 0.000000 14 C 2.640445 3.213075 2.072807 0.000000 15 H 3.710970 4.112870 2.415680 1.073355 0.000000 16 H 2.455827 3.538190 3.042991 1.074907 1.824848 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4350623 2.3245470 1.8440573 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 219.5266107966 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= 9.13D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "PG_Trans_Chair_IRC.chk" B after Tr= 0.000000 0.000324 0.000000 Rot= 1.000000 0.000000 0.000294 0.000000 Ang= -0.03 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=4722847. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.691471575 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=4698750. 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= 4.10D-02 3.59D-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= 7.30D-04 8.84D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.69D-06 4.89D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.66D-08 3.75D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.87D-10 2.80D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-12 1.73D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.68D-15 7.64D-09. InvSVY: IOpt=1 It= 1 EMax= 1.67D-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 0.000114271 0.000418184 -0.000073229 2 6 0.000132496 -0.000405932 -0.000091887 3 1 0.000017919 0.000008213 -0.000032393 4 1 0.000069893 0.000098208 0.000329679 5 1 -0.000051100 -0.000084575 -0.000320436 6 6 0.000021853 -0.000007805 0.000047646 7 1 -0.000014611 -0.000030328 0.000005753 8 1 0.000012092 0.000004100 0.000040558 9 6 -0.000021850 -0.000007814 -0.000047646 10 6 -0.000132325 -0.000405989 0.000091885 11 1 -0.000012094 0.000004095 -0.000040557 12 1 0.000014624 -0.000030322 -0.000005753 13 1 0.000051136 -0.000084555 0.000320435 14 6 -0.000114448 0.000418135 0.000073232 15 1 -0.000017922 0.000008205 0.000032393 16 1 -0.000069935 0.000098180 -0.000329679 ------------------------------------------------------------------- Cartesian Forces: Max 0.000418184 RMS 0.000161627 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000536 at pt 17 Maximum DWI gradient std dev = 0.427818727 at pt 348 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 = 0.31442 NET REACTION COORDINATE UP TO THIS POINT = 12.88746 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.046391 -1.032547 -0.446267 2 6 0 1.522171 -0.068088 0.279205 3 1 0 2.596530 -1.839991 -0.001915 4 1 0 1.944215 -1.057717 -1.516039 5 1 0 1.640649 -0.080872 1.349974 6 6 0 0.729263 1.092729 -0.266050 7 1 0 1.204541 2.024013 0.030081 8 1 0 0.718874 1.061259 -1.350396 9 6 0 -0.729725 1.092418 0.266058 10 6 0 -1.522142 -0.068729 -0.279205 11 1 0 -0.719322 1.060946 1.350403 12 1 0 -1.205397 2.023504 -0.030068 13 1 0 -1.640615 -0.081557 -1.349975 14 6 0 -2.045954 -1.033415 0.446260 15 1 0 -2.595751 -1.841089 0.001902 16 1 0 -1.943768 -1.058549 1.516032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315788 0.000000 3 H 1.073344 2.091152 0.000000 4 H 1.074935 2.092937 1.824839 0.000000 5 H 2.072871 1.077380 2.415743 3.043092 0.000000 6 C 2.506811 1.507813 3.486732 2.768211 2.195336 7 H 3.205960 2.130689 4.107212 3.526282 2.522469 8 H 2.638897 2.139231 3.709616 2.453357 3.073456 9 C 3.567871 2.533374 4.442388 3.866382 2.858349 10 C 3.700173 3.095103 4.491961 3.810969 3.557755 11 H 3.906393 2.728823 4.608587 4.449680 2.621682 12 H 4.481829 3.451091 5.420520 4.649955 3.799064 13 H 3.913449 3.557755 4.781501 3.719069 4.249284 14 C 4.188542 3.700173 4.733295 4.446645 3.913449 15 H 4.733295 4.491961 5.192283 4.850682 4.781501 16 H 4.446645 3.810969 4.850682 4.930503 3.719069 6 7 8 9 10 6 C 0.000000 7 H 1.086680 0.000000 8 H 1.084852 1.751709 0.000000 9 C 1.552993 2.159847 2.170791 0.000000 10 C 2.533374 3.451091 2.728823 1.507813 0.000000 11 H 2.170791 2.524282 3.059857 1.084852 2.139231 12 H 2.159847 2.410688 2.524282 1.086680 2.130689 13 H 2.858349 3.799064 2.621682 2.195336 1.077380 14 C 3.567871 4.481829 3.906393 2.506811 1.315788 15 H 4.442388 5.420520 4.608587 3.486732 2.091152 16 H 3.866382 4.649955 4.449680 2.768211 2.092937 11 12 13 14 15 11 H 0.000000 12 H 1.751709 0.000000 13 H 3.073456 2.522469 0.000000 14 C 2.638897 3.205960 2.072871 0.000000 15 H 3.709616 4.107212 2.415743 1.073344 0.000000 16 H 2.453357 3.526282 3.043092 1.074935 1.824839 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4827366 2.2993435 1.8337146 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 219.3785219263 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= 9.05D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "PG_Trans_Chair_IRC.chk" B after Tr= 0.000000 0.000330 0.000000 Rot= 1.000000 0.000000 0.000291 0.000000 Ang= -0.03 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=4722847. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.691529687 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=4698750. 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= 4.13D-02 3.64D-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= 7.30D-04 8.81D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.14D-06 4.89D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.34D-08 3.69D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.63D-10 2.75D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.18D-12 1.65D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.67D-15 7.38D-09. InvSVY: IOpt=1 It= 1 EMax= 2.50D-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 0.000073056 0.000399997 -0.000051414 2 6 0.000143073 -0.000389749 -0.000095983 3 1 0.000015245 0.000008179 -0.000031151 4 1 0.000055279 0.000087838 0.000336390 5 1 -0.000040135 -0.000074812 -0.000326176 6 6 0.000019628 -0.000003853 0.000040169 7 1 -0.000015037 -0.000030515 0.000003183 8 1 0.000010761 0.000002970 0.000040668 9 6 -0.000019627 -0.000003861 -0.000040169 10 6 -0.000142909 -0.000389810 0.000095980 11 1 -0.000010762 0.000002966 -0.000040668 12 1 0.000015050 -0.000030509 -0.000003184 13 1 0.000040167 -0.000074797 0.000326175 14 6 -0.000073225 0.000399966 0.000051417 15 1 -0.000015248 0.000008172 0.000031152 16 1 -0.000055316 0.000087817 -0.000336390 ------------------------------------------------------------------- Cartesian Forces: Max 0.000399997 RMS 0.000157232 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 = 0.000000531 at pt 15 Maximum DWI gradient std dev = 0.469183859 at pt 344 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 = 0.31442 NET REACTION COORDINATE UP TO THIS POINT = 13.20188 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.066945 -1.022069 -0.454825 2 6 0 1.518975 -0.076389 0.277856 3 1 0 2.614362 -1.833551 -0.014513 4 1 0 1.988174 -1.026937 -1.526883 5 1 0 1.614674 -0.109116 1.350458 6 6 0 0.730374 1.089864 -0.262239 7 1 0 1.206026 2.018082 0.043069 8 1 0 0.725750 1.066456 -1.346864 9 6 0 -0.730834 1.089553 0.262247 10 6 0 -1.518942 -0.077029 -0.277856 11 1 0 -0.726201 1.066140 1.346872 12 1 0 -1.206879 2.017572 -0.043055 13 1 0 -1.614628 -0.109789 -1.350458 14 6 0 -2.066513 -1.022946 0.454818 15 1 0 -2.613587 -1.834656 0.014500 16 1 0 -1.987739 -1.027788 1.526876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315828 0.000000 3 H 1.073333 2.091165 0.000000 4 H 1.074959 2.093029 1.824830 0.000000 5 H 2.072940 1.077360 2.415822 3.043187 0.000000 6 C 2.506745 1.507893 3.486709 2.768073 2.195525 7 H 3.198686 2.130697 4.101439 3.514063 2.530065 8 H 2.637512 2.138928 3.708377 2.451206 3.073711 9 C 3.577808 2.534029 4.451009 3.882463 2.849986 10 C 3.712547 3.088325 4.498769 3.842168 3.531570 11 H 3.925352 2.736600 4.628275 4.472948 2.619338 12 H 4.486301 3.452236 5.425297 4.656086 3.798136 13 H 3.897229 3.531570 4.758200 3.721890 4.209910 14 C 4.232366 3.712547 4.773672 4.513052 3.897228 15 H 4.773672 4.498769 5.228030 4.919804 4.758200 16 H 4.513052 3.842168 4.919804 5.013315 3.721890 6 7 8 9 10 6 C 0.000000 7 H 1.086759 0.000000 8 H 1.084887 1.751620 0.000000 9 C 1.552487 2.159081 2.170578 0.000000 10 C 2.534029 3.452236 2.736600 1.507893 0.000000 11 H 2.170578 2.517855 3.060126 1.084887 2.138928 12 H 2.159081 2.414442 2.517855 1.086759 2.130697 13 H 2.849986 3.798136 2.619338 2.195525 1.077360 14 C 3.577808 4.486301 3.925352 2.506745 1.315828 15 H 4.451009 5.425297 4.628275 3.486709 2.091165 16 H 3.882463 4.656086 4.472948 2.768073 2.093029 11 12 13 14 15 11 H 0.000000 12 H 1.751620 0.000000 13 H 3.073711 2.530065 0.000000 14 C 2.637512 3.198686 2.072940 0.000000 15 H 3.708377 4.101439 2.415822 1.073333 0.000000 16 H 2.451206 3.514063 3.043187 1.074959 1.824830 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5333006 2.2745268 1.8232601 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 219.2337675807 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= 8.98D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "PG_Trans_Chair_IRC.chk" B after Tr= 0.000000 0.000336 0.000000 Rot= 1.000000 0.000000 0.000286 0.000000 Ang= -0.03 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=4722877. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.691579362 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=4698792. 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= 4.14D-02 3.68D-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= 7.59D-04 8.77D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.61D-06 4.88D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.47D-08 3.63D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.53D-10 2.70D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.28D-12 1.63D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.79D-15 7.36D-09. 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 0.000026854 0.000377992 -0.000027129 2 6 0.000154994 -0.000370174 -0.000099201 3 1 0.000012378 0.000007864 -0.000029045 4 1 0.000039397 0.000076153 0.000340306 5 1 -0.000028101 -0.000063861 -0.000328848 6 6 0.000016885 0.000000273 0.000031291 7 1 -0.000015103 -0.000029877 0.000000392 8 1 0.000009109 0.000001676 0.000039840 9 6 -0.000016885 0.000000266 -0.000031291 10 6 -0.000154837 -0.000370241 0.000099199 11 1 -0.000009110 0.000001672 -0.000039840 12 1 0.000015115 -0.000029870 -0.000000392 13 1 0.000028128 -0.000063852 0.000328847 14 6 -0.000027014 0.000377981 0.000027132 15 1 -0.000012381 0.000007859 0.000029046 16 1 -0.000039429 0.000076139 -0.000340306 ------------------------------------------------------------------- Cartesian Forces: Max 0.000377992 RMS 0.000152276 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 = 0.000000504 at pt 17 Maximum DWI gradient std dev = 0.525303627 at pt 511 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 = 0.31442 NET REACTION COORDINATE UP TO THIS POINT = 13.51630 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001429 Calculation of FORWARD path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -231.619322 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 0.00000 0.00000 2 -0.00123 0.31447 3 -0.00465 0.62882 4 -0.00964 0.94318 5 -0.01551 1.25751 6 -0.02166 1.57182 7 -0.02767 1.88611 8 -0.03324 2.20034 9 -0.03822 2.51448 10 -0.04255 2.82850 11 -0.04629 3.14251 12 -0.04954 3.45665 13 -0.05240 3.77093 14 -0.05491 4.08528 15 -0.05712 4.39967 16 -0.05907 4.71407 17 -0.06079 5.02848 18 -0.06231 5.34289 19 -0.06364 5.65730 20 -0.06481 5.97171 21 -0.06584 6.28612 22 -0.06674 6.60054 23 -0.06754 6.91497 24 -0.06823 7.22941 25 -0.06884 7.54385 26 -0.06936 7.85829 27 -0.06981 8.17272 28 -0.07019 8.48713 29 -0.07050 8.80150 30 -0.07077 9.11582 31 -0.07099 9.43006 32 -0.07117 9.74421 33 -0.07132 10.05832 34 -0.07145 10.37246 35 -0.07156 10.68669 36 -0.07167 11.00100 37 -0.07176 11.31538 38 -0.07185 11.62978 39 -0.07194 11.94420 40 -0.07201 12.25862 41 -0.07208 12.57304 42 -0.07215 12.88746 43 -0.07221 13.20188 44 -0.07226 13.51630 -------------------------------------------------------------------------- Total number of points: 43 Total number of gradient calculations: 44 Total number of Hessian calculations: 44 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.066945 -1.022069 -0.454825 2 6 0 1.518975 -0.076389 0.277856 3 1 0 2.614362 -1.833551 -0.014513 4 1 0 1.988174 -1.026937 -1.526883 5 1 0 1.614674 -0.109116 1.350458 6 6 0 0.730374 1.089864 -0.262239 7 1 0 1.206026 2.018082 0.043069 8 1 0 0.725750 1.066456 -1.346864 9 6 0 -0.730834 1.089553 0.262247 10 6 0 -1.518942 -0.077029 -0.277856 11 1 0 -0.726201 1.066140 1.346872 12 1 0 -1.206879 2.017572 -0.043055 13 1 0 -1.614628 -0.109789 -1.350458 14 6 0 -2.066513 -1.022946 0.454818 15 1 0 -2.613587 -1.834656 0.014500 16 1 0 -1.987739 -1.027788 1.526876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315828 0.000000 3 H 1.073333 2.091165 0.000000 4 H 1.074959 2.093029 1.824830 0.000000 5 H 2.072940 1.077360 2.415822 3.043187 0.000000 6 C 2.506745 1.507893 3.486709 2.768073 2.195525 7 H 3.198686 2.130697 4.101439 3.514063 2.530065 8 H 2.637512 2.138928 3.708377 2.451206 3.073711 9 C 3.577808 2.534029 4.451009 3.882463 2.849986 10 C 3.712547 3.088325 4.498769 3.842168 3.531570 11 H 3.925352 2.736600 4.628275 4.472948 2.619338 12 H 4.486301 3.452236 5.425297 4.656086 3.798136 13 H 3.897229 3.531570 4.758200 3.721890 4.209910 14 C 4.232366 3.712547 4.773672 4.513052 3.897228 15 H 4.773672 4.498769 5.228030 4.919804 4.758200 16 H 4.513052 3.842168 4.919804 5.013315 3.721890 6 7 8 9 10 6 C 0.000000 7 H 1.086759 0.000000 8 H 1.084887 1.751620 0.000000 9 C 1.552487 2.159081 2.170578 0.000000 10 C 2.534029 3.452236 2.736600 1.507893 0.000000 11 H 2.170578 2.517855 3.060126 1.084887 2.138928 12 H 2.159081 2.414442 2.517855 1.086759 2.130697 13 H 2.849986 3.798136 2.619338 2.195525 1.077360 14 C 3.577808 4.486301 3.925352 2.506745 1.315828 15 H 4.451009 5.425297 4.628275 3.486709 2.091165 16 H 3.882463 4.656086 4.472948 2.768073 2.093029 11 12 13 14 15 11 H 0.000000 12 H 1.751620 0.000000 13 H 3.073711 2.530065 0.000000 14 C 2.637512 3.198686 2.072940 0.000000 15 H 3.708377 4.101439 2.415822 1.073333 0.000000 16 H 2.451206 3.514063 3.043187 1.074959 1.824830 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5333006 2.2745268 1.8232601 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.16956 -11.16933 -11.16858 -11.16838 -11.15421 Alpha occ. eigenvalues -- -11.15420 -1.09879 -1.04755 -0.97663 -0.86529 Alpha occ. eigenvalues -- -0.75725 -0.75501 -0.64811 -0.63606 -0.60050 Alpha occ. eigenvalues -- -0.59510 -0.55594 -0.51984 -0.50200 -0.47246 Alpha occ. eigenvalues -- -0.46663 -0.36019 -0.35703 Alpha virt. eigenvalues -- 0.19227 0.19374 0.28429 0.28986 0.30611 Alpha virt. eigenvalues -- 0.32732 0.33149 0.35861 0.36336 0.37605 Alpha virt. eigenvalues -- 0.38446 0.38620 0.43688 0.50318 0.52774 Alpha virt. eigenvalues -- 0.59479 0.61904 0.84926 0.89774 0.93256 Alpha virt. eigenvalues -- 0.94329 0.95038 1.01877 1.02721 1.05434 Alpha virt. eigenvalues -- 1.08895 1.09175 1.11826 1.12264 1.14754 Alpha virt. eigenvalues -- 1.19776 1.22826 1.28141 1.30643 1.34600 Alpha virt. eigenvalues -- 1.34964 1.37098 1.40118 1.40354 1.44198 Alpha virt. eigenvalues -- 1.46272 1.48947 1.62489 1.62995 1.66643 Alpha virt. eigenvalues -- 1.71656 1.77843 1.97616 2.18227 2.27652 Alpha virt. eigenvalues -- 2.48301 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.185867 0.548315 0.396278 0.399826 -0.040425 -0.078618 2 C 0.548315 5.267890 -0.051179 -0.054759 0.398271 0.268838 3 H 0.396278 -0.051179 0.467698 -0.021811 -0.002170 0.002621 4 H 0.399826 -0.054759 -0.021811 0.471518 0.002328 -0.002003 5 H -0.040425 0.398271 -0.002170 0.002328 0.462420 -0.041344 6 C -0.078618 0.268838 0.002621 -0.002003 -0.041344 5.459644 7 H 0.000913 -0.048456 -0.000063 0.000067 -0.000440 0.387636 8 H 0.001887 -0.049952 0.000054 0.002350 0.002264 0.391173 9 C 0.000743 -0.091705 -0.000071 -0.000006 -0.000211 0.246651 10 C 0.000818 0.001077 0.000007 0.000060 0.000144 -0.091705 11 H 0.000117 -0.001500 0.000000 0.000006 0.001932 -0.041275 12 H -0.000048 0.003914 0.000001 0.000000 -0.000032 -0.044729 13 H 0.000026 0.000144 0.000000 0.000032 0.000013 -0.000211 14 C -0.000012 0.000818 0.000009 0.000002 0.000026 0.000743 15 H 0.000009 0.000007 0.000000 0.000000 0.000000 -0.000071 16 H 0.000002 0.000060 0.000000 0.000000 0.000032 -0.000006 7 8 9 10 11 12 1 C 0.000913 0.001887 0.000743 0.000818 0.000117 -0.000048 2 C -0.048456 -0.049952 -0.091705 0.001077 -0.001500 0.003914 3 H -0.000063 0.000054 -0.000071 0.000007 0.000000 0.000001 4 H 0.000067 0.002350 -0.000006 0.000060 0.000006 0.000000 5 H -0.000440 0.002264 -0.000211 0.000144 0.001932 -0.000032 6 C 0.387636 0.391173 0.246651 -0.091705 -0.041275 -0.044729 7 H 0.504486 -0.023299 -0.044729 0.003914 -0.000990 -0.001539 8 H -0.023299 0.500308 -0.041275 -0.001500 0.002894 -0.000990 9 C -0.044729 -0.041275 5.459644 0.268838 0.391173 0.387636 10 C 0.003914 -0.001500 0.268838 5.267890 -0.049952 -0.048456 11 H -0.000990 0.002894 0.391173 -0.049952 0.500308 -0.023299 12 H -0.001539 -0.000990 0.387636 -0.048456 -0.023299 0.504486 13 H -0.000032 0.001932 -0.041344 0.398271 0.002264 -0.000440 14 C -0.000048 0.000117 -0.078618 0.548315 0.001887 0.000913 15 H 0.000001 0.000000 0.002621 -0.051179 0.000054 -0.000063 16 H 0.000000 0.000006 -0.002003 -0.054759 0.002350 0.000067 13 14 15 16 1 C 0.000026 -0.000012 0.000009 0.000002 2 C 0.000144 0.000818 0.000007 0.000060 3 H 0.000000 0.000009 0.000000 0.000000 4 H 0.000032 0.000002 0.000000 0.000000 5 H 0.000013 0.000026 0.000000 0.000032 6 C -0.000211 0.000743 -0.000071 -0.000006 7 H -0.000032 -0.000048 0.000001 0.000000 8 H 0.001932 0.000117 0.000000 0.000006 9 C -0.041344 -0.078618 0.002621 -0.002003 10 C 0.398271 0.548315 -0.051179 -0.054759 11 H 0.002264 0.001887 0.000054 0.002350 12 H -0.000440 0.000913 -0.000063 0.000067 13 H 0.462420 -0.040425 -0.002170 0.002328 14 C -0.040425 5.185867 0.396278 0.399826 15 H -0.002170 0.396278 0.467698 -0.021811 16 H 0.002328 0.399826 -0.021811 0.471518 Mulliken charges: 1 1 C -0.415698 2 C -0.191783 3 H 0.208626 4 H 0.202391 5 H 0.217194 6 C -0.457342 7 H 0.222579 8 H 0.214032 9 C -0.457342 10 C -0.191783 11 H 0.214032 12 H 0.222579 13 H 0.217194 14 C -0.415698 15 H 0.208626 16 H 0.202391 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.004681 2 C 0.025412 6 C -0.020731 9 C -0.020731 10 C 0.025412 14 C -0.004681 APT charges: 1 1 C -0.903179 2 C -0.480123 3 H 0.595983 4 H 0.394969 5 H 0.423297 6 C -0.914513 7 H 0.501426 8 H 0.382139 9 C -0.914513 10 C -0.480123 11 H 0.382139 12 H 0.501426 13 H 0.423297 14 C -0.903179 15 H 0.595983 16 H 0.394969 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.087774 2 C -0.056826 6 C -0.030948 9 C -0.030948 10 C -0.056826 14 C 0.087774 Electronic spatial extent (au): = 723.7388 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.3631 Z= 0.0000 Tot= 0.3631 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.9475 YY= -38.1949 ZZ= -36.3206 XY= -0.0008 XZ= 0.5866 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1265 YY= 0.6261 ZZ= 2.5004 XY= -0.0008 XZ= 0.5866 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0049 YYY= 0.6055 ZZZ= 0.0000 XYY= -0.0034 XXY= -7.6840 XXZ= -0.0004 XZZ= 0.0003 YZZ= -1.1667 YYZ= 0.0004 XYZ= 0.9338 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -680.2715 YYYY= -258.7668 ZZZZ= -99.8185 XXXY= -0.0604 XXXZ= 37.9949 YYYX= -0.0290 YYYZ= 0.0071 ZZZX= 28.6746 ZZZY= 0.0058 XXYY= -131.7757 XXZZ= -117.7646 YYZZ= -63.0207 XXYZ= 0.0031 YYXZ= 11.5339 ZZXY= -0.0116 N-N= 2.192337675807D+02 E-N=-9.767287712353D+02 KE= 2.312753222029D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 36.617 -0.003 52.547 -4.483 -0.001 52.014 This type of calculation cannot be archived. LIVE PURE, SPEAK TRUE, RIGHT WRONG, FOLLOW THE KING... ELSE, WHEREFORE BORN...... IDYLLS OF THE KING, TENNYSON Job cpu time: 0 days 0 hours 24 minutes 58.7 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 4 12:54:10 2014.