Entering Gaussian System, Link 0=/Applications/gaussian09/g09/g09 Initial command: /Applications/gaussian09/g09/l1.exe "/Users/lx1311/Desktop/Phy Com Lab/Chair and Boat TS/Gau-11612.inp" -scrdir="/Users/lx1311/Desktop/Phy Com Lab/Chair and Boat TS/" 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= 11636. 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 27-Nov-2013 ****************************************** %chk=lx-chair-ts-hf31g.chk ---------------------------------------------------------------------- # irc=(forward,maxpoints=50,calcall) rhf/3-21g scrf=check guess=tcheck geom=connectivity ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,22=1,38=1,40=1,42=50,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=5,11=1,16=1,25=1,30=1,70=2,71=2,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2/2; 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=50,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=5,11=1,16=1,25=1,30=1,70=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=50,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; --- irc --- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.97509 -1.20764 -0.25676 C -1.4125 -0.0022 0.27771 H -1.80423 -0.00274 1.27971 H -1.29735 -2.12788 0.1983 H -0.82078 -1.27904 -1.31747 C -0.97911 1.20466 -0.25681 H -1.3043 2.12374 0.19849 H -0.82486 1.27673 -1.31747 C 0.97515 1.2076 0.2568 C 1.41257 0.00219 -0.27776 H 1.80437 0.00279 -1.27972 H 1.29748 2.12786 -0.19815 H 0.82049 1.27889 1.31745 C 0.979 -1.20463 0.25679 H 1.30406 -2.12378 -0.19845 H 0.82501 -1.27647 1.3175 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Rxn path following direction = Forward Maximum points per path = 50 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.975088 -1.207641 -0.256760 2 6 0 -1.412496 -0.002199 0.277711 3 1 0 -1.804234 -0.002744 1.279715 4 1 0 -1.297346 -2.127878 0.198299 5 1 0 -0.820777 -1.279038 -1.317469 6 6 0 -0.979114 1.204658 -0.256813 7 1 0 -1.304304 2.123737 0.198489 8 1 0 -0.824856 1.276734 -1.317467 9 6 0 0.975151 1.207596 0.256795 10 6 0 1.412569 0.002195 -0.277756 11 1 0 1.804365 0.002790 -1.279723 12 1 0 1.297480 2.127858 -0.198149 13 1 0 0.820495 1.278892 1.317451 14 6 0 0.978996 -1.204626 0.256790 15 1 0 1.304058 -2.123776 -0.198447 16 1 0 0.825006 -1.276471 1.317502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389272 0.000000 3 H 2.121324 1.075858 0.000000 4 H 1.075995 2.130277 2.437743 0.000000 5 H 1.074250 2.127216 3.056383 1.801444 0.000000 6 C 2.412302 1.389258 2.121216 3.378490 2.705329 7 H 3.378419 2.130161 2.437396 4.251621 3.756435 8 H 2.705511 2.127341 3.056402 3.756618 2.555776 9 C 3.146512 2.676733 3.199417 4.036465 3.447755 10 C 2.676761 2.879159 3.574012 3.479581 2.776760 11 H 3.199524 3.574048 4.424109 4.042884 2.921623 12 H 4.036528 3.479591 4.042793 5.000159 4.164953 13 H 3.447478 2.776418 2.921167 4.164593 4.022385 14 C 2.020441 2.676845 3.199572 2.457142 2.392281 15 H 2.457073 3.479580 4.042922 2.631488 2.545725 16 H 2.392358 2.776932 2.921765 2.545955 3.106716 6 7 8 9 10 6 C 0.000000 7 H 1.075991 0.000000 8 H 1.074233 1.801501 0.000000 9 C 2.020632 2.457363 2.392302 0.000000 10 C 2.677033 3.479821 2.776963 1.389270 0.000000 11 H 3.199780 4.043186 2.921843 2.121330 1.075845 12 H 2.457361 2.631848 2.545898 1.075989 2.130265 13 H 2.392156 2.545704 3.106441 1.074240 2.127250 14 C 3.146844 4.036689 3.448088 2.412224 1.389295 15 H 4.036676 5.000248 4.165087 3.378381 2.130215 16 H 3.448089 4.165041 4.022930 2.705223 2.127221 11 12 13 14 15 11 H 0.000000 12 H 2.437755 0.000000 13 H 3.056428 1.801472 0.000000 14 C 2.121311 3.378439 2.705177 0.000000 15 H 2.437570 4.251639 3.756318 1.075985 0.000000 16 H 3.056343 3.756313 2.555367 1.074237 1.801532 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5908788 4.0334378 2.4716524 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 231.7586351830 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: "lx-chair-ts-hf31g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) = -231.619322447 A.U. after 1 cycles NFock= 1 Conv=0.29D-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 8.49D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.25D-09 6.99D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.09D-12 5.57D-07. 32 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.69D-14 2.81D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 302 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 -11.15036 Alpha occ. eigenvalues -- -11.15034 -1.10054 -1.03226 -0.95521 -0.87202 Alpha occ. eigenvalues -- -0.76460 -0.74766 -0.65471 -0.63083 -0.60682 Alpha occ. eigenvalues -- -0.57221 -0.52887 -0.50793 -0.50752 -0.50298 Alpha occ. eigenvalues -- -0.47903 -0.33708 -0.28107 Alpha virt. eigenvalues -- 0.14415 0.20675 0.28004 0.28800 0.30972 Alpha virt. eigenvalues -- 0.32782 0.33094 0.34107 0.37757 0.38021 Alpha virt. eigenvalues -- 0.38455 0.38826 0.41866 0.53029 0.53982 Alpha virt. eigenvalues -- 0.57311 0.57354 0.88003 0.88843 0.89366 Alpha virt. eigenvalues -- 0.93601 0.97946 0.98265 1.06958 1.07132 Alpha virt. eigenvalues -- 1.07491 1.09162 1.12130 1.14694 1.20024 Alpha virt. eigenvalues -- 1.26120 1.28949 1.29575 1.31546 1.33179 Alpha virt. eigenvalues -- 1.34292 1.38373 1.40630 1.41955 1.43380 Alpha virt. eigenvalues -- 1.45977 1.48868 1.61260 1.62741 1.67681 Alpha virt. eigenvalues -- 1.77712 1.95835 2.00057 2.28234 2.30812 Alpha virt. eigenvalues -- 2.75426 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373124 0.438399 -0.042364 0.387643 0.397084 -0.112863 2 C 0.438399 5.303727 0.407682 -0.044462 -0.049748 0.438513 3 H -0.042364 0.407682 0.468725 -0.002377 0.002274 -0.042380 4 H 0.387643 -0.044462 -0.002377 0.471745 -0.024080 0.003385 5 H 0.397084 -0.049748 0.002274 -0.024080 0.474422 0.000553 6 C -0.112863 0.438513 -0.042380 0.003385 0.000553 5.373096 7 H 0.003386 -0.044488 -0.002378 -0.000062 -0.000042 0.387648 8 H 0.000555 -0.049723 0.002274 -0.000042 0.001856 0.397084 9 C -0.018455 -0.055809 0.000216 0.000187 0.000461 0.093241 10 C -0.055813 -0.052630 0.000010 0.001083 -0.006386 -0.055765 11 H 0.000217 0.000010 0.000004 -0.000016 0.000398 0.000214 12 H 0.000187 0.001082 -0.000016 0.000000 -0.000011 -0.010541 13 H 0.000461 -0.006394 0.000398 -0.000011 -0.000005 -0.021008 14 C 0.093384 -0.055796 0.000216 -0.010554 -0.021001 -0.018443 15 H -0.010557 0.001083 -0.000016 -0.000292 -0.000563 0.000187 16 H -0.020998 -0.006386 0.000398 -0.000563 0.000959 0.000460 7 8 9 10 11 12 1 C 0.003386 0.000555 -0.018455 -0.055813 0.000217 0.000187 2 C -0.044488 -0.049723 -0.055809 -0.052630 0.000010 0.001082 3 H -0.002378 0.002274 0.000216 0.000010 0.000004 -0.000016 4 H -0.000062 -0.000042 0.000187 0.001083 -0.000016 0.000000 5 H -0.000042 0.001856 0.000461 -0.006386 0.000398 -0.000011 6 C 0.387648 0.397084 0.093241 -0.055765 0.000214 -0.010541 7 H 0.471753 -0.024075 -0.010538 0.001082 -0.000016 -0.000291 8 H -0.024075 0.474366 -0.020994 -0.006386 0.000398 -0.000563 9 C -0.010538 -0.020994 5.373109 0.438521 -0.042360 0.387647 10 C 0.001082 -0.006386 0.438521 5.303737 0.407681 -0.044465 11 H -0.000016 0.000398 -0.042360 0.407681 0.468708 -0.002375 12 H -0.000291 -0.000563 0.387647 -0.044465 -0.002375 0.471735 13 H -0.000563 0.000959 0.397090 -0.049744 0.002274 -0.024078 14 C 0.000187 0.000460 -0.112892 0.438392 -0.042366 0.003385 15 H 0.000000 -0.000011 0.003386 -0.044475 -0.002377 -0.000062 16 H -0.000011 -0.000005 0.000553 -0.049745 0.002274 -0.000042 13 14 15 16 1 C 0.000461 0.093384 -0.010557 -0.020998 2 C -0.006394 -0.055796 0.001083 -0.006386 3 H 0.000398 0.000216 -0.000016 0.000398 4 H -0.000011 -0.010554 -0.000292 -0.000563 5 H -0.000005 -0.021001 -0.000563 0.000959 6 C -0.021008 -0.018443 0.000187 0.000460 7 H -0.000563 0.000187 0.000000 -0.000011 8 H 0.000959 0.000460 -0.000011 -0.000005 9 C 0.397090 -0.112892 0.003386 0.000553 10 C -0.049744 0.438392 -0.044475 -0.049745 11 H 0.002274 -0.042366 -0.002377 0.002274 12 H -0.024078 0.003385 -0.000062 -0.000042 13 H 0.474412 0.000555 -0.000042 0.001857 14 C 0.000555 5.373123 0.387644 0.397085 15 H -0.000042 0.387644 0.471743 -0.024068 16 H 0.001857 0.397085 -0.024068 0.474391 Mulliken charges: 1 1 C -0.433390 2 C -0.225061 3 H 0.207333 4 H 0.218416 5 H 0.223829 6 C -0.433381 7 H 0.218408 8 H 0.223847 9 C -0.433363 10 C -0.225097 11 H 0.207333 12 H 0.218408 13 H 0.223837 14 C -0.433379 15 H 0.218419 16 H 0.223840 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008855 2 C -0.017728 6 C 0.008874 9 C 0.008882 10 C -0.017764 14 C 0.008881 APT charges: 1 1 C -0.980289 2 C -0.373736 3 H 0.467454 4 H 0.531969 5 H 0.401435 6 C -0.980213 7 H 0.531937 8 H 0.401468 9 C -0.980241 10 C -0.373774 11 H 0.467488 12 H 0.531996 13 H 0.401364 14 C -0.980213 15 H 0.531914 16 H 0.401442 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.046885 2 C 0.093718 6 C -0.046809 9 C -0.046881 10 C 0.093714 14 C -0.046857 Electronic spatial extent (au): = 569.8882 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= 0.0000 Z= 0.0000 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3752 YY= -35.6419 ZZ= -36.8766 XY= -0.0144 XZ= -2.0256 YZ= -0.0030 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4106 YY= 3.3226 ZZ= 2.0880 XY= -0.0144 XZ= -2.0256 YZ= -0.0030 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0005 YYY= 0.0004 ZZZ= 0.0000 XYY= -0.0005 XXY= 0.0000 XXZ= -0.0006 XZZ= -0.0001 YZZ= 0.0001 YYZ= -0.0007 XYZ= -0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6649 YYYY= -308.1898 ZZZZ= -86.5018 XXXY= -0.0979 XXXZ= -13.2377 YYYX= -0.0270 YYYZ= -0.0171 ZZZX= -2.6566 ZZZY= -0.0055 XXYY= -111.4792 XXZZ= -73.4675 YYZZ= -68.8276 XXYZ= -0.0075 YYXZ= -4.0250 ZZXY= -0.0059 N-N= 2.317586351830D+02 E-N=-1.001857973823D+03 KE= 2.312266016479D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 63.869 -0.013 69.192 -7.400 -0.012 45.877 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000031315 -0.000024512 -0.000019745 2 6 0.000000974 0.000033180 -0.000000944 3 1 -0.000002128 -0.000009101 -0.000007592 4 1 -0.000003370 0.000012078 0.000013241 5 1 -0.000000346 -0.000004148 0.000003484 6 6 -0.000004763 -0.000024985 0.000005269 7 1 0.000007642 0.000001276 0.000001113 8 1 -0.000009188 -0.000004065 -0.000002743 9 6 0.000032535 -0.000006753 0.000010316 10 6 -0.000035670 0.000032584 0.000021841 11 1 0.000003099 0.000006070 0.000000780 12 1 -0.000006272 -0.000004513 -0.000012627 13 1 0.000016839 0.000004520 0.000000529 14 6 -0.000034400 0.000007906 -0.000018184 15 1 0.000008407 -0.000003547 0.000005001 16 1 -0.000004672 -0.000015987 0.000000260 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035670 RMS 0.000015124 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.3144 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.997871 -1.204190 -0.259980 2 6 0 -1.412487 -0.009142 0.277714 3 1 0 -1.804226 -0.005626 1.279719 4 1 0 -1.297238 -2.128993 0.200479 5 1 0 -0.810261 -1.276628 -1.314667 6 6 0 -0.956342 1.208179 -0.253591 7 1 0 -1.304389 2.122623 0.196320 8 1 0 -0.835400 1.279109 -1.320275 9 6 0 0.952368 1.211048 0.253578 10 6 0 1.412577 -0.004747 -0.277754 11 1 0 1.804351 -0.000092 -1.279727 12 1 0 1.297580 2.126746 -0.195965 13 1 0 0.831021 1.281300 1.320267 14 6 0 1.001766 -1.201102 0.260013 15 1 0 1.303957 -2.124889 -0.200617 16 1 0 0.814470 -1.274091 1.314706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374467 0.000000 3 H 2.111264 1.075866 0.000000 4 H 1.075594 2.124386 2.435258 0.000000 5 H 1.073690 2.122469 3.055201 1.805364 0.000000 6 C 2.412735 1.404358 2.131495 3.385130 2.705825 7 H 3.371921 2.136055 2.439884 4.251624 3.752620 8 H 2.705069 2.132179 3.057636 3.760472 2.555868 9 C 3.146514 2.661200 3.183091 4.027334 3.428525 10 C 2.692441 2.879157 3.574009 3.476237 2.762947 11 H 3.215927 3.574038 4.424095 4.042658 2.909804 12 H 4.045779 3.482937 4.043000 5.000156 4.156615 13 H 3.466943 2.790249 2.932976 4.172950 4.022398 14 C 2.066145 2.692527 3.215984 2.479908 2.401825 15 H 2.479843 3.476241 4.042706 2.631940 2.535857 16 H 2.401896 2.763112 2.909948 2.536074 3.090851 6 7 8 9 10 6 C 0.000000 7 H 1.076924 0.000000 8 H 1.075859 1.797644 0.000000 9 C 1.974944 2.434584 2.382805 0.000000 10 C 2.661494 3.483153 2.790795 1.404373 0.000000 11 H 3.183441 4.043376 2.933647 2.131609 1.075853 12 H 2.434595 2.631377 2.555810 1.076923 2.136160 13 H 2.382655 2.555594 3.122408 1.075866 2.132087 14 C 3.146842 4.045931 3.467556 2.412665 1.374491 15 H 4.027543 5.000238 4.173450 3.385023 2.124323 16 H 3.428847 4.156683 4.022937 2.705720 2.122473 11 12 13 14 15 11 H 0.000000 12 H 2.440245 0.000000 13 H 3.057663 1.797614 0.000000 14 C 2.111248 3.371943 2.704739 0.000000 15 H 2.435085 4.251643 3.760170 1.075584 0.000000 16 H 3.055163 3.752494 2.555450 1.073677 1.805452 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5907822 4.0326098 2.4713270 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 231.7574471646 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: "lx-chair-ts-hf31g.chk" B after Tr= -0.000003 -0.000011 0.000005 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) = -231.620543508 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= 4.77D-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 1.55D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.67D-05 1.95D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.47D-07 8.21D-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 3.96D-07. 30 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= 2.78D-16 Solved reduced A of dimension 300 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 -0.012525835 0.001183697 -0.002213967 2 6 -0.000053626 -0.003525680 0.000351387 3 1 -0.000051529 -0.000142788 -0.000022325 4 1 -0.000061638 0.000102187 0.000024291 5 1 0.000491566 0.000156375 0.000500318 6 6 0.012678383 0.002334585 0.001549123 7 1 0.000012551 -0.000192118 -0.000164936 8 1 -0.000409112 0.000062369 0.000249716 9 6 -0.012656747 0.002314684 -0.001534060 10 6 0.000028748 -0.003525947 -0.000330297 11 1 0.000052321 -0.000127453 0.000015316 12 1 -0.000010022 -0.000198053 0.000153883 13 1 0.000416192 0.000072219 -0.000251585 14 6 0.012519450 0.001256048 0.002175762 15 1 0.000066744 0.000086737 -0.000005838 16 1 -0.000497447 0.000143139 -0.000496789 ------------------------------------------------------------------- Cartesian Forces: Max 0.012678383 RMS 0.003790189 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 = 0.000006088 at pt 1 Maximum DWI gradient std dev = 0.024524222 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 = 0.31439 NET REACTION COORDINATE UP TO THIS POINT = 0.31439 # 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 -1.020661 -1.201573 -0.263360 2 6 0 -1.412448 -0.015655 0.278136 3 1 0 -1.805869 -0.008374 1.279417 4 1 0 -1.299712 -2.129811 0.201708 5 1 0 -0.798957 -1.274072 -1.310522 6 6 0 -0.933374 1.212061 -0.250209 7 1 0 -1.304727 2.121266 0.193735 8 1 0 -0.843413 1.281042 -1.321266 9 6 0 0.929442 1.214904 0.250216 10 6 0 1.412514 -0.011239 -0.278158 11 1 0 1.805948 -0.002695 -1.279424 12 1 0 1.297967 2.125341 -0.193555 13 1 0 0.839175 1.283454 1.321279 14 6 0 1.024530 -1.198398 0.263359 15 1 0 1.306500 -2.125754 -0.201705 16 1 0 0.803062 -1.271589 1.310525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.361292 0.000000 3 H 2.102483 1.075824 0.000000 4 H 1.075074 2.118539 2.432724 0.000000 5 H 1.072827 2.117503 3.053465 1.808282 0.000000 6 C 2.415247 1.419841 2.142537 3.392129 2.706139 7 H 3.366138 2.141298 2.442379 4.251088 3.747921 8 H 2.704434 2.136191 3.058181 3.763188 2.555524 9 C 3.147383 2.645657 3.168215 4.019775 3.408558 10 C 2.708773 2.879218 3.575478 3.474879 2.747931 11 H 3.234101 3.575505 4.426389 4.045182 2.898775 12 H 4.055768 3.486073 4.044277 5.001048 4.147374 13 H 3.485029 2.801006 2.943948 4.180748 4.018804 14 C 2.111929 2.708867 3.234144 2.504681 2.409964 15 H 2.504714 3.474975 4.045228 2.637252 2.527407 16 H 2.409975 2.748032 2.898827 2.527385 3.071865 6 7 8 9 10 6 C 0.000000 7 H 1.077795 0.000000 8 H 1.077040 1.792767 0.000000 9 C 1.928864 2.411678 2.370010 0.000000 10 C 2.645834 3.486210 2.801298 1.419847 0.000000 11 H 3.168407 4.044466 2.944291 2.142570 1.075823 12 H 2.411674 2.631354 2.563217 1.077793 2.141320 13 H 2.369937 2.563122 3.132754 1.077043 2.136153 14 C 3.147611 4.055916 3.485380 2.415210 1.361293 15 H 4.020001 5.001206 4.181125 3.392109 2.118551 16 H 3.408756 4.147464 4.019096 2.706081 2.117505 11 12 13 14 15 11 H 0.000000 12 H 2.442477 0.000000 13 H 3.058183 1.792758 0.000000 14 C 2.102498 3.366122 2.704282 0.000000 15 H 2.432757 4.251111 3.763054 1.075073 0.000000 16 H 3.053475 3.747842 2.555321 1.072829 1.808284 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5884490 4.0304086 2.4695402 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 231.7430810936 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: "lx-chair-ts-hf31g.chk" B after Tr= 0.000002 -0.000013 -0.000001 Rot= 1.000000 0.000002 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=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) = -231.623961125 A.U. after 10 cycles NFock= 10 Conv=0.66D-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 9.44D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.00D-03 1.51D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.43D-05 1.79D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.29D-07 7.08D-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= 6.43D-12 3.96D-07. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.45D-14 2.22D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.022676277 0.001825629 -0.003938082 2 6 -0.000003078 -0.005627740 0.000687209 3 1 -0.000163242 -0.000214237 -0.000035381 4 1 -0.000350553 0.000019048 -0.000001860 5 1 0.000827347 0.000253302 0.000673916 6 6 0.022886939 0.003844187 0.003348021 7 1 0.000089247 -0.000251524 -0.000246863 8 1 -0.000529403 0.000133978 0.000225915 9 6 -0.022882621 0.003788805 -0.003341722 10 6 0.000009669 -0.005619308 -0.000683997 11 1 0.000162433 -0.000212492 0.000035791 12 1 -0.000087082 -0.000251496 0.000243855 13 1 0.000532457 0.000139677 -0.000227092 14 6 0.022661350 0.001901333 0.003935151 15 1 0.000352014 0.000019784 0.000001501 16 1 -0.000829201 0.000251056 -0.000676361 ------------------------------------------------------------------- Cartesian Forces: Max 0.022886939 RMS 0.006819988 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 = 0.000017067 at pt 18 Maximum DWI gradient std dev = 0.017241692 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 = 0.31427 NET REACTION COORDINATE UP TO THIS POINT = 0.62866 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.043609 -1.199685 -0.267050 2 6 0 -1.412377 -0.021238 0.278817 3 1 0 -1.808354 -0.010541 1.279007 4 1 0 -1.305549 -2.130652 0.201623 5 1 0 -0.788709 -1.271482 -1.305936 6 6 0 -0.910282 1.215767 -0.246550 7 1 0 -1.303566 2.119728 0.191416 8 1 0 -0.848686 1.282707 -1.320968 9 6 0 0.906351 1.218551 0.246560 10 6 0 1.412451 -0.016816 -0.278837 11 1 0 1.808426 -0.004844 -1.279012 12 1 0 1.296823 2.123800 -0.191260 13 1 0 0.844473 1.285172 1.320983 14 6 0 1.047465 -1.196435 0.267045 15 1 0 1.312352 -2.126571 -0.201621 16 1 0 0.792794 -1.269031 1.305932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350073 0.000000 3 H 2.095039 1.075775 0.000000 4 H 1.074694 2.113527 2.430729 0.000000 5 H 1.072107 2.112703 3.051488 1.810533 0.000000 6 C 2.419216 1.434675 2.153529 3.399355 2.706194 7 H 3.360993 2.145510 2.444526 4.250393 3.742652 8 H 2.703887 2.139470 3.058320 3.765371 2.554937 9 C 3.148651 2.629566 3.153765 4.013936 3.388766 10 C 2.726086 2.879349 3.577779 3.476589 2.733903 11 H 3.253585 3.577803 4.429965 4.050702 2.889672 12 H 4.065577 3.487395 4.044652 5.002705 4.137618 13 H 3.501602 2.808236 2.952646 4.188486 4.013037 14 C 2.158207 2.726178 3.253631 2.532532 2.418974 15 H 2.532578 3.476693 4.050759 2.648779 2.522924 16 H 2.418978 2.733995 2.889721 2.522882 3.053360 6 7 8 9 10 6 C 0.000000 7 H 1.078718 0.000000 8 H 1.078262 1.787407 0.000000 9 C 1.882371 2.387236 2.354021 0.000000 10 C 2.629714 3.487508 2.808477 1.434682 0.000000 11 H 3.153925 4.044807 2.952930 2.153556 1.075774 12 H 2.387235 2.628399 2.566493 1.078717 2.145525 13 H 2.353962 2.566413 3.137945 1.078263 2.139439 14 C 3.148852 4.065711 3.501902 2.419192 1.350075 15 H 4.014143 5.002856 4.188818 3.399345 2.113539 16 H 3.388936 4.137700 4.013281 2.706146 2.112702 11 12 13 14 15 11 H 0.000000 12 H 2.444599 0.000000 13 H 3.058320 1.787399 0.000000 14 C 2.095052 3.360979 2.703769 0.000000 15 H 2.430759 4.250412 3.765266 1.074694 0.000000 16 H 3.051494 3.742583 2.554770 1.072107 1.810534 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5850806 4.0263905 2.4666556 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 231.7206356544 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: "lx-chair-ts-hf31g.chk" B after Tr= 0.000001 -0.000011 -0.000001 Rot= 1.000000 0.000000 0.000069 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) = -231.628951814 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 8.62D-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= 3.10D-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= 2.64D-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 -0.029235249 0.001528555 -0.005330305 2 6 0.000103607 -0.006011120 0.001163798 3 1 -0.000314773 -0.000203605 -0.000059717 4 1 -0.000879019 -0.000033523 -0.000122503 5 1 0.000918335 0.000290640 0.000776878 6 6 0.029364137 0.004535319 0.004765845 7 1 0.000289141 -0.000272137 -0.000260770 8 1 -0.000355075 0.000150277 0.000301086 9 6 -0.029363832 0.004458058 -0.004762668 10 6 -0.000094074 -0.006004884 -0.001160387 11 1 0.000313948 -0.000201798 0.000059743 12 1 -0.000287104 -0.000272845 0.000258841 13 1 0.000357049 0.000154535 -0.000300979 14 6 0.029223370 0.001625075 0.005326363 15 1 0.000879971 -0.000030229 0.000122256 16 1 -0.000920433 0.000287685 -0.000777482 ------------------------------------------------------------------- Cartesian Forces: Max 0.029364137 RMS 0.008733994 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 = 0.000017514 at pt 28 Maximum DWI gradient std dev = 0.010888241 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 = 0.31427 NET REACTION COORDINATE UP TO THIS POINT = 0.94292 # 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 -1.066741 -1.198565 -0.271095 2 6 0 -1.412220 -0.025715 0.279756 3 1 0 -1.811814 -0.011939 1.278417 4 1 0 -1.315931 -2.131480 0.200039 5 1 0 -0.780256 -1.269187 -1.301204 6 6 0 -0.887207 1.219126 -0.242573 7 1 0 -1.300298 2.118176 0.189528 8 1 0 -0.850719 1.284030 -1.319426 9 6 0 0.883275 1.221848 0.242585 10 6 0 1.412302 -0.021289 -0.279773 11 1 0 1.811879 -0.006225 -1.278421 12 1 0 1.293570 2.122239 -0.189387 13 1 0 0.846520 1.286527 1.319443 14 6 0 1.070589 -1.195239 0.271088 15 1 0 1.322743 -2.127361 -0.200040 16 1 0 0.784324 -1.266764 1.301196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341033 0.000000 3 H 2.089067 1.075727 0.000000 4 H 1.074427 2.109472 2.429250 0.000000 5 H 1.071534 2.108326 3.049464 1.812244 0.000000 6 C 2.424516 1.448481 2.164216 3.406798 2.706260 7 H 3.356709 2.148706 2.446368 4.249698 3.737240 8 H 2.703505 2.141984 3.058107 3.767081 2.554254 9 C 3.150370 2.612871 3.139854 4.010378 3.369848 10 C 2.744396 2.879413 3.580917 3.482296 2.721742 11 H 3.274574 3.580937 4.434930 4.060265 2.883532 12 H 4.074983 3.486416 4.043831 5.005524 4.127792 13 H 3.516541 2.811554 2.958790 4.196669 4.005729 14 C 2.205029 2.744486 3.274623 2.564581 2.429649 15 H 2.564634 3.482405 4.060332 2.668836 2.524208 16 H 2.429649 2.721828 2.883581 2.524154 3.036511 6 7 8 9 10 6 C 0.000000 7 H 1.079651 0.000000 8 H 1.079423 1.781815 0.000000 9 C 1.835754 2.360977 2.334626 0.000000 10 C 2.612997 3.486511 2.811760 1.448488 0.000000 11 H 3.139989 4.043959 2.959031 2.164238 1.075726 12 H 2.360980 2.621401 2.564675 1.079651 2.148716 13 H 2.334576 2.564601 3.137556 1.079424 2.141958 14 C 3.150551 4.075105 3.516806 2.424501 1.341034 15 H 4.010569 5.005666 4.196969 3.406794 2.109482 16 H 3.369999 4.127866 4.005942 2.706222 2.108323 11 12 13 14 15 11 H 0.000000 12 H 2.446426 0.000000 13 H 3.058108 1.781807 0.000000 14 C 2.089077 3.356697 2.703408 0.000000 15 H 2.429275 4.249713 3.766994 1.074427 0.000000 16 H 3.049468 3.737180 2.554113 1.071535 1.812245 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5808542 4.0202255 2.4626398 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 231.6875672535 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: "lx-chair-ts-hf31g.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) = -231.634817217 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= 4.63D-02 7.74D-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 1.40D-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= 1.76D-07 7.08D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.34D-10 4.14D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.08D-12 4.07D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.11D-14 2.19D-08. InvSVY: IOpt=1 It= 1 EMax= 1.67D-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 -0.032433017 0.000794785 -0.006265474 2 6 0.000279280 -0.005141595 0.001590456 3 1 -0.000462717 -0.000113234 -0.000088018 4 1 -0.001561121 -0.000069799 -0.000307560 5 1 0.000771139 0.000257352 0.000795948 6 6 0.032026769 0.004393057 0.005684808 7 1 0.000572737 -0.000261429 -0.000218642 8 1 -0.000002398 0.000126140 0.000400265 9 6 -0.032027867 0.004305370 -0.005682437 10 6 -0.000271106 -0.005136883 -0.001587592 11 1 0.000461787 -0.000111161 0.000088010 12 1 -0.000570938 -0.000262991 0.000217119 13 1 0.000004009 0.000128688 -0.000400118 14 6 0.032424259 0.000901276 0.006262458 15 1 0.001561968 -0.000064273 0.000307202 16 1 -0.000772785 0.000254697 -0.000796426 ------------------------------------------------------------------- Cartesian Forces: Max 0.032433017 RMS 0.009579155 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 = 0.000014774 at pt 33 Maximum DWI gradient std dev = 0.007885869 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 = 0.31425 NET REACTION COORDINATE UP TO THIS POINT = 1.25717 # 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 -1.090118 -1.198102 -0.275477 2 6 0 -1.411939 -0.029065 0.280917 3 1 0 -1.816255 -0.012319 1.277594 4 1 0 -1.331793 -2.132246 0.196768 5 1 0 -0.774185 -1.267471 -1.296570 6 6 0 -0.864480 1.221999 -0.238342 7 1 0 -1.294685 2.116741 0.188163 8 1 0 -0.849443 1.284951 -1.316856 9 6 0 0.860548 1.224657 0.238356 10 6 0 1.412027 -0.024637 -0.280932 11 1 0 1.816311 -0.006586 -1.277599 12 1 0 1.287968 2.120788 -0.188033 13 1 0 0.845258 1.287463 1.316876 14 6 0 1.093961 -1.194699 0.275467 15 1 0 1.338611 -2.128071 -0.196772 16 1 0 0.778242 -1.265069 1.296559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334087 0.000000 3 H 2.084558 1.075694 0.000000 4 H 1.074266 2.106389 2.428370 0.000000 5 H 1.071101 2.104481 3.047562 1.813510 0.000000 6 C 2.430880 1.460993 2.174276 3.414478 2.706558 7 H 3.353355 2.151008 2.447813 4.249158 3.732056 8 H 2.703321 2.143809 3.057581 3.768415 2.553611 9 C 3.152600 2.595733 3.126564 4.009599 3.352470 10 C 2.763654 2.879319 3.584823 3.492672 2.712136 11 H 3.297164 3.584839 4.441236 4.074646 2.881121 12 H 4.083867 3.482999 4.041585 5.009942 4.118450 13 H 3.529773 2.810942 2.962199 4.205782 3.997546 14 C 2.252499 2.763742 3.297216 2.601820 2.442655 15 H 2.601878 3.492784 4.074720 2.699250 2.532607 16 H 2.442653 2.712219 2.881173 2.532545 3.022309 6 7 8 9 10 6 C 0.000000 7 H 1.080531 0.000000 8 H 1.080454 1.776288 0.000000 9 C 1.789685 2.333102 2.312227 0.000000 10 C 2.595842 3.483079 2.811122 1.461001 0.000000 11 H 3.126678 4.041691 2.962407 2.174295 1.075693 12 H 2.333107 2.609911 2.557615 1.080531 2.151016 13 H 2.312183 2.557547 3.131862 1.080455 2.143786 14 C 3.152764 4.083979 3.530011 2.430873 1.334089 15 H 4.009777 5.010076 4.206054 3.414479 2.106398 16 H 3.352605 4.118520 3.997736 2.706530 2.104479 11 12 13 14 15 11 H 0.000000 12 H 2.447860 0.000000 13 H 3.057581 1.776281 0.000000 14 C 2.084566 3.353346 2.703241 0.000000 15 H 2.428391 4.249170 3.768342 1.074266 0.000000 16 H 3.047565 3.732005 2.553492 1.071101 1.813511 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5762489 4.0111929 2.4574187 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 231.6417617064 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: "lx-chair-ts-hf31g.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) = -231.640969118 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 6.90D-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= 2.71D-05 1.00D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.53D-07 6.61D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.92D-10 4.47D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.18D-12 3.93D-07. 26 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= 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 -0.033106144 0.000096646 -0.006696803 2 6 0.000481975 -0.003723600 0.001851763 3 1 -0.000581051 0.000024117 -0.000120359 4 1 -0.002271654 -0.000075557 -0.000508148 5 1 0.000469250 0.000165585 0.000741499 6 6 0.031432799 0.003642970 0.006011331 7 1 0.000842453 -0.000223083 -0.000150494 8 1 0.000371415 0.000077570 0.000466673 9 6 -0.031433235 0.003555126 -0.006009373 10 6 -0.000477026 -0.003720399 -0.001849356 11 1 0.000579861 0.000026436 0.000120340 12 1 -0.000840994 -0.000225486 0.000149202 13 1 -0.000369928 0.000078503 -0.000466554 14 6 0.033100329 0.000205122 0.006694379 15 1 0.002272321 -0.000067767 0.000507747 16 1 -0.000470374 0.000163817 -0.000741847 ------------------------------------------------------------------- Cartesian Forces: Max 0.033106144 RMS 0.009580841 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= -0.0033274034 Current lowest Hessian eigenvalue = 0.0004328807 Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000011637 at pt 45 Maximum DWI gradient std dev = 0.006455499 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 = 0.31423 NET REACTION COORDINATE UP TO THIS POINT = 1.57140 # 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 -1.113891 -1.198102 -0.280146 2 6 0 -1.411528 -0.031374 0.282239 3 1 0 -1.821659 -0.011484 1.276467 4 1 0 -1.353890 -2.132786 0.191722 5 1 0 -0.770958 -1.266607 -1.292227 6 6 0 -0.842585 1.224265 -0.234006 7 1 0 -1.286912 2.115507 0.187295 8 1 0 -0.845227 1.285394 -1.313590 9 6 0 0.838653 1.226862 0.234021 10 6 0 1.411618 -0.026944 -0.282253 11 1 0 1.821703 -0.005731 -1.276472 12 1 0 1.280204 2.119532 -0.187176 13 1 0 0.841054 1.287910 1.313611 14 6 0 1.117730 -1.194621 0.280135 15 1 0 1.360713 -2.128536 -0.191730 16 1 0 0.775008 -1.264218 1.292214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.328954 0.000000 3 H 2.081355 1.075682 0.000000 4 H 1.074194 2.104150 2.428044 0.000000 5 H 1.070797 2.101208 3.045898 1.814437 0.000000 6 C 2.437949 1.472017 2.183390 3.422348 2.707287 7 H 3.350887 2.152590 2.448743 4.248823 3.727451 8 H 2.703320 2.145051 3.056748 3.769437 2.553171 9 C 3.155510 2.578526 3.114073 4.012015 3.337315 10 C 2.783849 2.879032 3.589419 3.508170 2.705634 11 H 3.321465 3.589432 4.448777 4.094429 2.883045 12 H 4.092314 3.477380 4.037950 5.016395 4.110273 13 H 3.541486 2.806843 2.963081 4.216346 3.989303 14 C 2.300882 2.783935 3.321520 2.645160 2.458586 15 H 2.645221 3.508284 4.094509 2.741555 2.549125 16 H 2.458582 2.705715 2.883100 2.549058 3.011537 6 7 8 9 10 6 C 0.000000 7 H 1.081312 0.000000 8 H 1.081317 1.771110 0.000000 9 C 1.745169 2.304322 2.287790 0.000000 10 C 2.578620 3.477447 2.806998 1.472024 0.000000 11 H 3.114170 4.038038 2.963259 2.183406 1.075682 12 H 2.304328 2.594288 2.545988 1.081312 2.152595 13 H 2.287752 2.545927 3.121817 1.081317 2.145032 14 C 3.155659 4.092416 3.541700 2.437948 1.328955 15 H 4.012179 5.016521 4.216594 3.422353 2.104157 16 H 3.337439 4.110341 3.989474 2.707268 2.101206 11 12 13 14 15 11 H 0.000000 12 H 2.448781 0.000000 13 H 3.056748 1.771104 0.000000 14 C 2.081361 3.350879 2.703254 0.000000 15 H 2.428060 4.248833 3.769376 1.074194 0.000000 16 H 3.045900 3.727409 2.553072 1.070797 1.814438 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5719188 3.9981138 2.4508020 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 231.5784974219 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: "lx-chair-ts-hf31g.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) = -231.646977286 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= 4.60D-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= 2.42D-03 1.35D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.62D-05 9.10D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.38D-07 5.75D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.99D-10 4.54D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.21D-12 3.66D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.14D-14 2.30D-08. InvSVY: IOpt=1 It= 1 EMax= 1.94D-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 -0.032126345 -0.000308441 -0.006662043 2 6 0.000618307 -0.002297398 0.001908823 3 1 -0.000657551 0.000172213 -0.000154629 4 1 -0.002895773 -0.000037758 -0.000681912 5 1 0.000105545 0.000039777 0.000640291 6 6 0.028306531 0.002570547 0.005713818 7 1 0.001007419 -0.000172892 -0.000088640 8 1 0.000643523 0.000016125 0.000472720 9 6 -0.028305194 0.002490599 -0.005712113 10 6 -0.000616616 -0.002295376 -0.001906814 11 1 0.000656064 0.000174677 0.000154601 12 1 -0.001006318 -0.000175829 0.000087507 13 1 -0.000642056 0.000015851 -0.000472635 14 6 0.032122436 -0.000203251 0.006660061 15 1 0.002896120 -0.000028003 0.000681502 16 1 -0.000106092 0.000039160 -0.000640538 ------------------------------------------------------------------- Cartesian Forces: Max 0.032126345 RMS 0.008984763 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 = 0.000008721 at pt 33 Maximum DWI gradient std dev = 0.005516493 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 = 0.31420 NET REACTION COORDINATE UP TO THIS POINT = 1.88560 # 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 -1.138318 -1.198338 -0.285045 2 6 0 -1.411045 -0.032782 0.283651 3 1 0 -1.828008 -0.009308 1.274965 4 1 0 -1.382817 -2.132812 0.184918 5 1 0 -0.770938 -1.266838 -1.288311 6 6 0 -0.822168 1.225830 -0.229801 7 1 0 -1.277612 2.114483 0.186763 8 1 0 -0.838828 1.285254 -1.310042 9 6 0 0.818238 1.228369 0.229818 10 6 0 1.411136 -0.028350 -0.283663 11 1 0 1.828037 -0.003532 -1.274970 12 1 0 1.270912 2.118480 -0.186653 13 1 0 0.834668 1.287764 1.310064 14 6 0 1.142153 -1.194778 0.285033 15 1 0 1.389642 -2.128465 -0.184929 16 1 0 0.774985 -1.264452 1.288296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.325261 0.000000 3 H 2.079205 1.075692 0.000000 4 H 1.074191 2.102540 2.428099 0.000000 5 H 1.070609 2.098499 3.044530 1.815134 0.000000 6 C 2.445321 1.481389 2.191256 3.430277 2.708590 7 H 3.349147 2.153587 2.449002 4.248598 3.723694 8 H 2.703431 2.145812 3.055590 3.770147 2.553087 9 C 3.159446 2.561856 3.102708 4.017985 3.325095 10 C 2.805100 2.878641 3.594682 3.529094 2.702706 11 H 3.347652 3.594692 4.457451 4.120036 2.889774 12 H 4.100653 3.470160 4.033251 5.025319 4.104045 13 H 3.552147 2.800106 2.962005 4.228893 3.981899 14 C 2.350649 2.805184 3.347710 2.695442 2.478008 15 H 2.695504 3.529208 4.120120 2.797023 2.574482 16 H 2.478003 2.702786 2.889833 2.574413 3.004794 6 7 8 9 10 6 C 0.000000 7 H 1.081970 0.000000 8 H 1.082002 1.766516 0.000000 9 C 1.703581 2.275882 2.262802 0.000000 10 C 2.561936 3.470216 2.800241 1.481396 0.000000 11 H 3.102789 4.033325 2.962156 2.191269 1.075692 12 H 2.275889 2.575739 2.531259 1.081970 2.153591 13 H 2.262770 2.531205 3.108947 1.082003 2.145795 14 C 3.159581 4.100747 3.552338 2.445324 1.325262 15 H 4.018136 5.025436 4.229118 3.430285 2.102545 16 H 3.325210 4.104111 3.982053 2.708579 2.098497 11 12 13 14 15 11 H 0.000000 12 H 2.449032 0.000000 13 H 3.055590 1.766510 0.000000 14 C 2.079210 3.349141 2.703377 0.000000 15 H 2.428111 4.248605 3.770096 1.074192 0.000000 16 H 3.044531 3.723660 2.553006 1.070609 1.815135 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5685796 3.9792430 2.4424073 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 231.4863445186 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: "lx-chair-ts-hf31g.chk" B after Tr= 0.000000 0.000032 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) = -231.652552720 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= 4.59D-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= 2.31D-03 1.34D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.57D-05 9.07D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.38D-07 4.83D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.05D-10 4.29D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.19D-12 3.64D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.10D-14 2.13D-08. InvSVY: IOpt=1 It= 1 EMax= 1.67D-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 -0.030165985 -0.000383573 -0.006254114 2 6 0.000572726 -0.001140227 0.001781173 3 1 -0.000690283 0.000301292 -0.000185320 4 1 -0.003348882 0.000047959 -0.000801545 5 1 -0.000250570 -0.000092922 0.000518835 6 6 0.023401405 0.001424070 0.004851118 7 1 0.001017626 -0.000127820 -0.000055399 8 1 0.000754946 -0.000050902 0.000416648 9 6 -0.023397980 0.001357760 -0.004849601 10 6 -0.000573446 -0.001138708 -0.001779511 11 1 0.000688551 0.000303778 0.000185283 12 1 -0.001016832 -0.000130816 0.000054404 13 1 -0.000753465 -0.000051822 -0.000416591 14 6 0.030162848 -0.000284820 0.006252471 15 1 0.003348761 0.000059115 0.000801149 16 1 0.000250580 -0.000092364 -0.000518999 ------------------------------------------------------------------- Cartesian Forces: Max 0.030165985 RMS 0.008014348 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 = 0.000006374 at pt 33 Maximum DWI gradient std dev = 0.005026579 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 = 0.31415 NET REACTION COORDINATE UP TO THIS POINT = 2.19975 # 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 -1.163706 -1.198591 -0.290109 2 6 0 -1.410664 -0.033442 0.285073 3 1 0 -1.835281 -0.005744 1.273048 4 1 0 -1.418916 -2.131936 0.176492 5 1 0 -0.774469 -1.268350 -1.284917 6 6 0 -0.804064 1.226624 -0.226044 7 1 0 -1.267823 2.113598 0.186273 8 1 0 -0.831292 1.284377 -1.306677 9 6 0 0.800138 1.229111 0.226062 10 6 0 1.410753 -0.029009 -0.285084 11 1 0 1.835292 0.000059 -1.273054 12 1 0 1.261129 2.117566 -0.186172 13 1 0 0.827147 1.286878 1.306699 14 6 0 1.167539 -1.194947 0.290095 15 1 0 1.425737 -2.127469 -0.176507 16 1 0 0.778519 -1.265954 1.284900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.322647 0.000000 3 H 2.077825 1.075714 0.000000 4 H 1.074235 2.101317 2.428269 0.000000 5 H 1.070521 2.096332 3.043465 1.815711 0.000000 6 C 2.452572 1.488949 2.197593 3.438023 2.710531 7 H 3.347891 2.154053 2.448407 4.248233 3.720936 8 H 2.703524 2.146157 3.054077 3.770449 2.553452 9 C 3.164942 2.546600 3.092973 4.027815 3.316588 10 C 2.827683 2.878454 3.600703 3.555613 2.703854 11 H 3.375934 3.600710 4.467189 4.151680 2.901699 12 H 4.109443 3.462280 4.028092 5.037105 4.100649 13 H 3.562422 2.791910 2.959819 4.243873 3.976284 14 C 2.402364 2.827764 3.375993 2.753289 2.501489 15 H 2.753350 3.555724 4.151767 2.866475 2.609131 16 H 2.501485 2.703934 2.901762 2.609063 3.002621 6 7 8 9 10 6 C 0.000000 7 H 1.082497 0.000000 8 H 1.082517 1.762687 0.000000 9 C 1.666695 2.249525 2.239175 0.000000 10 C 2.546668 3.462327 2.792024 1.488955 0.000000 11 H 3.093039 4.028151 2.959944 2.197603 1.075714 12 H 2.249531 2.556233 2.515543 1.082497 2.154055 13 H 2.239148 2.515496 3.095184 1.082518 2.146143 14 C 3.165063 4.109530 3.562591 2.452579 1.322648 15 H 4.027953 5.037214 4.244074 3.438033 2.101321 16 H 3.316695 4.100715 3.976424 2.710527 2.096331 11 12 13 14 15 11 H 0.000000 12 H 2.448430 0.000000 13 H 3.054077 1.762682 0.000000 14 C 2.077828 3.347885 2.703480 0.000000 15 H 2.428277 4.248237 3.770408 1.074235 0.000000 16 H 3.043466 3.720910 2.553388 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): 4.5669181 3.9523432 2.4316476 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 231.3445028241 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: "lx-chair-ts-hf31g.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) = -231.657530012 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 5.33D-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= 2.57D-05 8.97D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.39D-07 4.40D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.06D-10 4.04D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.13D-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 -0.027681323 -0.000222799 -0.005583332 2 6 0.000249014 -0.000339076 0.001518071 3 1 -0.000683961 0.000391732 -0.000205043 4 1 -0.003578430 0.000173195 -0.000854822 5 1 -0.000557300 -0.000208442 0.000395704 6 6 0.017576550 0.000393065 0.003596689 7 1 0.000877061 -0.000097422 -0.000058626 8 1 0.000710768 -0.000117865 0.000314777 9 6 -0.017571300 0.000343497 -0.003595345 10 6 -0.000251067 -0.000337089 -0.001516718 11 1 0.000682096 0.000394128 0.000204995 12 1 -0.000876489 -0.000100007 0.000057772 13 1 -0.000709278 -0.000118905 -0.000314740 14 6 0.027678148 -0.000132195 0.005581961 15 1 0.003577734 0.000185018 0.000854456 16 1 0.000557778 -0.000206834 -0.000395801 ------------------------------------------------------------------- Cartesian Forces: Max 0.027681323 RMS 0.006885658 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 = 0.000004342 at pt 33 Maximum DWI gradient std dev = 0.004927210 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 = 0.31405 NET REACTION COORDINATE UP TO THIS POINT = 2.51380 # 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 -1.190240 -1.198676 -0.295233 2 6 0 -1.410705 -0.033510 0.286417 3 1 0 -1.843411 -0.000869 1.270754 4 1 0 -1.461873 -2.129739 0.166780 5 1 0 -0.781868 -1.271215 -1.282134 6 6 0 -0.789179 1.226615 -0.223084 7 1 0 -1.258830 2.112736 0.185434 8 1 0 -0.823791 1.282586 -1.303962 9 6 0 0.785259 1.229061 0.223103 10 6 0 1.410793 -0.029074 -0.286427 11 1 0 1.843399 0.004962 -1.270760 12 1 0 1.252141 2.116677 -0.185342 13 1 0 0.819665 1.285075 1.303986 14 6 0 1.194069 -1.194946 0.295218 15 1 0 1.468685 -2.125132 -0.166800 16 1 0 0.785925 -1.268798 1.282116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320808 0.000000 3 H 2.076942 1.075741 0.000000 4 H 1.074300 2.100265 2.428254 0.000000 5 H 1.070515 2.094684 3.042678 1.816266 0.000000 6 C 2.459287 1.494591 2.202197 3.445233 2.713079 7 H 3.346818 2.153981 2.446831 4.247372 3.719190 8 H 2.703420 2.146132 3.052219 3.770172 2.554238 9 C 3.172566 2.533842 3.085483 4.041574 3.312553 10 C 2.851915 2.879066 3.607693 3.587534 2.709633 11 H 3.406371 3.607697 4.477934 4.189069 2.919039 12 H 4.119329 3.454941 4.023265 5.051923 4.100971 13 H 3.572987 2.783642 2.957487 4.261410 3.973354 14 C 2.456334 2.851993 3.406431 2.818575 2.529463 15 H 2.818634 3.587642 4.189156 2.949486 2.652948 16 H 2.529462 2.709712 2.919106 2.652884 3.005555 6 7 8 9 10 6 C 0.000000 7 H 1.082898 0.000000 8 H 1.082880 1.759747 0.000000 9 C 1.636442 2.227240 2.218972 0.000000 10 C 2.533899 3.454980 2.783738 1.494596 0.000000 11 H 3.085536 4.023312 2.957589 2.202205 1.075741 12 H 2.227246 2.538202 2.501303 1.082898 2.153982 13 H 2.218950 2.501264 3.082588 1.082880 2.146120 14 C 3.172675 4.119408 3.573136 2.459296 1.320809 15 H 4.041698 5.052022 4.261587 3.445244 2.100267 16 H 3.312653 4.101037 3.973480 2.713081 2.094684 11 12 13 14 15 11 H 0.000000 12 H 2.446847 0.000000 13 H 3.052218 1.759743 0.000000 14 C 2.076943 3.346813 2.703386 0.000000 15 H 2.428258 4.247373 3.770139 1.074300 0.000000 16 H 3.042678 3.719171 2.554189 1.070516 1.816267 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5674997 3.9152921 2.4178920 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 231.1260354937 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: "lx-chair-ts-hf31g.chk" B after Tr= 0.000000 0.000066 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) = -231.661862984 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= 2.61D-05 8.92D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.42D-07 4.42D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.02D-10 3.82D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.04D-12 3.30D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.92D-14 1.76D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-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 -0.024981530 0.000035703 -0.004761252 2 6 -0.000374900 0.000127472 0.001180375 3 1 -0.000648222 0.000435185 -0.000207626 4 1 -0.003567129 0.000314631 -0.000842039 5 1 -0.000792663 -0.000288625 0.000281899 6 6 0.011874280 -0.000397457 0.002236681 7 1 0.000643697 -0.000081743 -0.000091795 8 1 0.000566806 -0.000178137 0.000195895 9 6 -0.011867827 -0.000430405 -0.002235521 10 6 0.000372459 0.000130963 -0.001179296 11 1 0.000646359 0.000437406 0.000207568 12 1 -0.000643264 -0.000083621 0.000091094 13 1 -0.000565335 -0.000178958 -0.000195868 14 6 0.024977964 0.000117437 0.004760116 15 1 0.003565838 0.000326328 0.000841710 16 1 0.000793468 -0.000286179 -0.000281942 ------------------------------------------------------------------- Cartesian Forces: Max 0.024981530 RMS 0.005809820 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 = 0.000002427 at pt 33 Maximum DWI gradient std dev = 0.005025430 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 = 0.31394 NET REACTION COORDINATE UP TO THIS POINT = 2.82774 # 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 -1.217781 -1.198472 -0.300248 2 6 0 -1.411607 -0.033143 0.287584 3 1 0 -1.852229 0.005058 1.268229 4 1 0 -1.510186 -2.125951 0.156394 5 1 0 -0.793238 -1.275301 -1.280044 6 6 0 -0.778064 1.225849 -0.221167 7 1 0 -1.251725 2.111799 0.183854 8 1 0 -0.817291 1.279753 -1.302235 9 6 0 0.774152 1.228264 0.221187 10 6 0 1.411691 -0.028702 -0.287592 11 1 0 1.852192 0.010919 -1.268235 12 1 0 1.245042 2.115720 -0.183771 13 1 0 0.813184 1.282234 1.302259 14 6 0 1.221606 -1.194652 0.300232 15 1 0 1.516981 -2.121186 -0.156418 16 1 0 0.797307 -1.272847 1.280025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.319510 0.000000 3 H 2.076326 1.075766 0.000000 4 H 1.074356 2.099232 2.427833 0.000000 5 H 1.070578 2.093511 3.042116 1.816858 0.000000 6 C 2.465144 1.498420 2.205099 3.451539 2.716100 7 H 3.345655 2.153393 2.444347 4.245714 3.718286 8 H 2.702956 2.145794 3.050120 3.769155 2.555264 9 C 3.182568 2.524499 3.080650 4.058714 3.313343 10 C 2.877958 2.881294 3.615922 3.623941 2.720419 11 H 3.438657 3.615923 4.489590 4.231001 2.941565 12 H 4.130730 3.449285 4.019487 5.069395 4.105535 13 H 3.584237 2.776595 2.955802 4.280980 3.973647 14 C 2.512210 2.878032 3.438718 2.889757 2.561908 15 H 2.889812 3.624043 4.231088 3.043291 2.704657 16 H 2.561908 2.720498 2.941636 2.704599 3.013933 6 7 8 9 10 6 C 0.000000 7 H 1.083192 0.000000 8 H 1.083121 1.757696 0.000000 9 C 1.614019 2.210476 2.203669 0.000000 10 C 2.524547 3.449318 2.776673 1.498425 0.000000 11 H 3.080690 4.019523 2.955882 2.205103 1.075766 12 H 2.210481 2.523689 2.490586 1.083193 2.153392 13 H 2.203651 2.490554 3.072759 1.083122 2.145785 14 C 3.182665 4.130802 3.584366 2.465154 1.319511 15 H 4.058826 5.069486 4.281134 3.451550 2.099234 16 H 3.313435 4.105601 3.973760 2.716106 2.093512 11 12 13 14 15 11 H 0.000000 12 H 2.444358 0.000000 13 H 3.050119 1.757693 0.000000 14 C 2.076326 3.345649 2.702930 0.000000 15 H 2.427833 4.245712 3.769130 1.074356 0.000000 16 H 3.042116 3.718273 2.555228 1.070579 1.816860 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5706264 3.8673754 2.4008534 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 230.8113837364 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: "lx-chair-ts-hf31g.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) = -231.665606384 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 4.54D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.06D-03 1.27D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.69D-05 8.96D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.45D-07 4.51D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.96D-10 3.72D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.94D-12 3.00D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.81D-14 1.58D-08. InvSVY: IOpt=1 It= 1 EMax= 1.94D-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 -0.022291713 0.000276327 -0.003900616 2 6 -0.001195207 0.000346461 0.000831919 3 1 -0.000596255 0.000436431 -0.000192031 4 1 -0.003346478 0.000436126 -0.000773694 5 1 -0.000947811 -0.000325035 0.000184682 6 6 0.007287941 -0.000908180 0.001076626 7 1 0.000406712 -0.000074323 -0.000138175 8 1 0.000402161 -0.000224449 0.000091502 9 6 -0.007280983 -0.000927734 -0.001075661 10 6 0.001192966 0.000352164 -0.000831087 11 1 0.000594510 0.000438438 0.000191967 12 1 -0.000406361 -0.000075473 0.000137630 13 1 -0.000400744 -0.000224962 -0.000091476 14 6 0.022287783 0.000349208 0.003899696 15 1 0.003344702 0.000447014 0.000773405 16 1 0.000948777 -0.000322011 -0.000184686 ------------------------------------------------------------------- Cartesian Forces: Max 0.022291713 RMS 0.004930618 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 = 0.000000848 at pt 33 Maximum DWI gradient std dev = 0.005249710 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 = 0.31393 NET REACTION COORDINATE UP TO THIS POINT = 3.14167 # 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 -1.245925 -1.197946 -0.304964 2 6 0 -1.413754 -0.032487 0.288499 3 1 0 -1.861504 0.011670 1.265685 4 1 0 -1.561377 -2.120617 0.146090 5 1 0 -0.808286 -1.280244 -1.278665 6 6 0 -0.770437 1.224439 -0.220296 7 1 0 -1.246813 2.110766 0.181291 8 1 0 -0.812119 1.275891 -1.301554 9 6 0 0.766534 1.226834 0.220317 10 6 0 1.413835 -0.028037 -0.288507 11 1 0 1.861442 0.017561 -1.265692 12 1 0 1.240134 2.114673 -0.181216 13 1 0 0.808035 1.278366 1.301578 14 6 0 1.249744 -1.194033 0.304947 15 1 0 1.568149 -2.115685 -0.146118 16 1 0 0.812370 -1.277742 1.278646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.318583 0.000000 3 H 2.075824 1.075789 0.000000 4 H 1.074376 2.098181 2.426976 0.000000 5 H 1.070697 2.092723 3.041714 1.817499 0.000000 6 C 2.470061 1.500863 2.206666 3.456765 2.719377 7 H 3.344251 2.152416 2.441303 4.243206 3.717892 8 H 2.702082 2.145247 3.047979 3.767404 2.556240 9 C 3.194600 2.518768 3.078312 4.078004 3.318501 10 C 2.905732 2.885864 3.625594 3.663285 2.736102 11 H 3.472201 3.625592 4.502025 4.275585 2.968487 12 H 4.143579 3.445874 4.017002 5.088544 4.114107 13 H 3.596088 2.771463 2.955038 4.301436 3.977013 14 C 2.569119 2.905801 3.472262 2.964152 2.598220 15 H 2.964201 3.663380 4.275669 3.143143 2.761896 16 H 2.598224 2.736179 2.968561 2.761847 3.027602 6 7 8 9 10 6 C 0.000000 7 H 1.083413 0.000000 8 H 1.083283 1.756361 0.000000 9 C 1.598883 2.199187 2.193318 0.000000 10 C 2.518807 3.445901 2.771527 1.500867 0.000000 11 H 3.078342 4.017028 2.955099 2.206669 1.075789 12 H 2.199191 2.513231 2.484040 1.083413 2.152414 13 H 2.193305 2.484015 3.066138 1.083283 2.145240 14 C 3.194686 4.143644 3.596200 2.470072 1.318583 15 H 4.078102 5.088624 4.301569 3.456776 2.098181 16 H 3.318586 4.114171 3.977114 2.719386 2.092724 11 12 13 14 15 11 H 0.000000 12 H 2.441309 0.000000 13 H 3.047978 1.756359 0.000000 14 C 2.075824 3.344246 2.702062 0.000000 15 H 2.426975 4.243201 3.767384 1.074376 0.000000 16 H 3.041714 3.717883 2.556214 1.070698 1.817500 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5762595 3.8101233 2.3808804 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 230.4031939185 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: "lx-chair-ts-hf31g.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) = -231.668860024 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= 2.00D-03 1.23D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.78D-05 9.12D-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= 8.90D-10 3.62D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.85D-12 2.69D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.73D-14 1.40D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.019760594 0.000449363 -0.003099142 2 6 -0.002009721 0.000431528 0.000524970 3 1 -0.000539946 0.000411677 -0.000164390 4 1 -0.002995629 0.000506678 -0.000668449 5 1 -0.001026699 -0.000322737 0.000109486 6 6 0.004249286 -0.001192976 0.000273172 7 1 0.000234558 -0.000068154 -0.000180949 8 1 0.000276451 -0.000253194 0.000019182 9 6 -0.004242322 -0.001203746 -0.000272396 10 6 0.002007862 0.000439504 -0.000524358 11 1 0.000538379 0.000413467 0.000164324 12 1 -0.000234264 -0.000068772 0.000180548 13 1 -0.000275116 -0.000253494 -0.000019154 14 6 0.019756488 0.000513908 0.003098420 15 1 0.002993586 0.000516344 0.000668200 16 1 0.001027680 -0.000319395 -0.000109465 ------------------------------------------------------------------- Cartesian Forces: Max 0.019760594 RMS 0.004261455 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 = 0.000000102 at pt 79 Maximum DWI gradient std dev = 0.005697805 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 = 0.31405 NET REACTION COORDINATE UP TO THIS POINT = 3.45572 # 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 -1.274305 -1.197121 -0.309251 2 6 0 -1.417313 -0.031629 0.289140 3 1 0 -1.871046 0.018687 1.263292 4 1 0 -1.613128 -2.114047 0.136487 5 1 0 -0.826439 -1.285616 -1.277924 6 6 0 -0.765350 1.222502 -0.220281 7 1 0 -1.243568 2.109687 0.177686 8 1 0 -0.807948 1.271105 -1.301751 9 6 0 0.761458 1.224885 0.220303 10 6 0 1.417391 -0.027166 -0.289147 11 1 0 1.870958 0.024610 -1.263301 12 1 0 1.236894 2.113586 -0.177617 13 1 0 0.803888 1.273575 1.301776 14 6 0 1.278118 -1.193116 0.309232 15 1 0 1.619871 -2.108948 -0.136519 16 1 0 0.830539 -1.283054 1.277906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.317913 0.000000 3 H 2.075375 1.075816 0.000000 4 H 1.074354 2.097167 2.425853 0.000000 5 H 1.070861 2.092200 3.041413 1.818169 0.000000 6 C 2.474173 1.502468 2.207425 3.461008 2.722682 7 H 3.342609 2.151242 2.438145 4.240071 3.717644 8 H 2.700867 2.144615 3.046010 3.765116 2.556898 9 C 3.207939 2.516070 3.077795 4.098067 3.326967 10 C 2.935035 2.893092 3.636755 3.704090 2.756111 11 H 3.506496 3.636751 4.515119 4.321124 2.998808 12 H 4.157431 3.444506 4.015484 5.108245 4.125844 13 H 3.608134 2.768163 2.954911 4.321556 3.982747 14 C 2.626290 2.935099 3.506556 3.039286 2.637571 15 H 3.039328 3.704176 4.321204 3.244509 2.822253 16 H 2.637578 2.756186 2.998884 2.822214 3.045956 6 7 8 9 10 6 C 0.000000 7 H 1.083590 0.000000 8 H 1.083400 1.755483 0.000000 9 C 1.589107 2.191990 2.186737 0.000000 10 C 2.516102 3.444528 2.768214 1.502471 0.000000 11 H 3.077817 4.015503 2.954956 2.207426 1.075816 12 H 2.191992 2.505783 2.480893 1.083590 2.151240 13 H 2.186726 2.480874 3.062086 1.083400 2.144609 14 C 3.208015 4.157489 3.608230 2.474183 1.317913 15 H 4.098153 5.108316 4.321669 3.461017 2.097167 16 H 3.327046 4.125905 3.982838 2.722693 2.092201 11 12 13 14 15 11 H 0.000000 12 H 2.438148 0.000000 13 H 3.046009 1.755481 0.000000 14 C 2.075374 3.342604 2.700853 0.000000 15 H 2.425850 4.240065 3.765100 1.074354 0.000000 16 H 3.041412 3.717638 2.556880 1.070862 1.818170 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5841824 3.7463924 2.3587493 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 229.9237289099 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: "lx-chair-ts-hf31g.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) = -231.671712047 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 1.18D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.88D-05 9.37D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.54D-07 4.72D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.89D-10 3.62D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.79D-12 2.48D-07. 24 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 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 -0.017452333 0.000561762 -0.002409573 2 6 -0.002639595 0.000468658 0.000284098 3 1 -0.000484524 0.000378432 -0.000133902 4 1 -0.002602302 0.000522762 -0.000548683 5 1 -0.001044621 -0.000296369 0.000057418 6 6 0.002518375 -0.001344228 -0.000213108 7 1 0.000140026 -0.000060606 -0.000212719 8 1 0.000204773 -0.000267196 -0.000023530 9 6 -0.002511624 -0.001350132 0.000213723 10 6 0.002638038 0.000478383 -0.000283677 11 1 0.000483141 0.000380018 0.000133839 12 1 -0.000139779 -0.000060933 0.000212438 13 1 -0.000203531 -0.000267421 0.000023558 14 6 0.017448218 0.000618708 0.002409025 15 1 0.002600212 0.000531089 0.000548475 16 1 0.001045526 -0.000292925 -0.000057383 ------------------------------------------------------------------- Cartesian Forces: Max 0.017452333 RMS 0.003737341 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 = 0.000000455 at pt 70 Maximum DWI gradient std dev = 0.006135854 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 = 0.31419 NET REACTION COORDINATE UP TO THIS POINT = 3.76991 # 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 -1.302719 -1.196035 -0.313052 2 6 0 -1.422220 -0.030595 0.289519 3 1 0 -1.880712 0.026007 1.261134 4 1 0 -1.664005 -2.106599 0.127942 5 1 0 -0.847098 -1.291093 -1.277696 6 6 0 -0.761808 1.220101 -0.220920 7 1 0 -1.241206 2.108624 0.173047 8 1 0 -0.804199 1.265481 -1.302631 9 6 0 0.757927 1.222476 0.220943 10 6 0 1.422295 -0.026114 -0.289526 11 1 0 1.880597 0.031962 -1.261143 12 1 0 1.234536 2.112517 -0.172982 13 1 0 0.800163 1.267947 1.302657 14 6 0 1.306525 -1.191937 0.313033 15 1 0 1.670715 -2.101336 -0.127977 16 1 0 0.851215 -1.288464 1.277678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.317430 0.000000 3 H 2.074975 1.075850 0.000000 4 H 1.074304 2.096272 2.424684 0.000000 5 H 1.071058 2.091838 3.041179 1.818847 0.000000 6 C 2.477658 1.503640 2.207779 3.464476 2.725830 7 H 3.340785 2.150021 2.435198 4.236613 3.717264 8 H 2.699416 2.143993 3.044350 3.762542 2.557056 9 C 3.221896 2.515538 3.078304 4.117905 3.337672 10 C 2.965632 2.902857 3.649262 3.745389 2.779712 11 H 3.541236 3.649256 4.528726 4.366600 3.031677 12 H 4.171786 3.444588 4.014347 5.127673 4.139825 13 H 3.619922 2.766161 2.954866 4.340465 3.990034 14 C 2.683310 2.965690 3.541294 3.113665 2.679243 15 H 3.113701 3.745466 4.366675 3.344529 2.884047 16 H 2.679253 2.779784 3.031754 2.884019 3.068258 6 7 8 9 10 6 C 0.000000 7 H 1.083745 0.000000 8 H 1.083492 1.754848 0.000000 9 C 1.582670 2.187255 2.182514 0.000000 10 C 2.515565 3.444607 2.766202 1.503642 0.000000 11 H 3.078318 4.014359 2.954897 2.207780 1.075850 12 H 2.187257 2.499810 2.479923 1.083746 2.150018 13 H 2.182505 2.479908 3.059658 1.083492 2.143988 14 C 3.221962 4.171838 3.620004 2.477667 1.317431 15 H 4.117979 5.127734 4.340560 3.464484 2.096272 16 H 3.337745 4.139884 3.990116 2.725842 2.091838 11 12 13 14 15 11 H 0.000000 12 H 2.435200 0.000000 13 H 3.044350 1.754847 0.000000 14 C 2.074974 3.340780 2.699405 0.000000 15 H 2.424681 4.236606 3.762531 1.074304 0.000000 16 H 3.041178 3.717260 2.557042 1.071058 1.818848 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5942251 3.6789249 2.3352711 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 229.4003236905 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: "lx-chair-ts-hf31g.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) = -231.674223436 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= 2.06D-03 1.13D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.97D-05 9.65D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.57D-07 4.83D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.92D-10 3.78D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.77D-12 2.50D-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= 2.22D-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 -0.015375208 0.000634718 -0.001840385 2 6 -0.003010739 0.000494738 0.000108520 3 1 -0.000429647 0.000346477 -0.000106522 4 1 -0.002225291 0.000502625 -0.000432608 5 1 -0.001020958 -0.000260455 0.000024490 6 6 0.001608512 -0.001426887 -0.000501897 7 1 0.000098817 -0.000052929 -0.000235086 8 1 0.000173065 -0.000272645 -0.000047736 9 6 -0.001602027 -0.001430374 0.000502382 10 6 0.003009332 0.000505433 -0.000108255 11 1 0.000428424 0.000347870 0.000106465 12 1 -0.000098608 -0.000053135 0.000234898 13 1 -0.000171908 -0.000272888 0.000047763 14 6 0.015371188 0.000684825 0.001839981 15 1 0.002223301 0.000509694 0.000432440 16 1 0.001021747 -0.000257066 -0.000024450 ------------------------------------------------------------------- Cartesian Forces: Max 0.015375208 RMS 0.003299882 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 = 0.000000561 at pt 69 Maximum DWI gradient std dev = 0.006334866 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 = 0.31427 NET REACTION COORDINATE UP TO THIS POINT = 4.08417 # 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 -1.331074 -1.194708 -0.316359 2 6 0 -1.428265 -0.029377 0.289669 3 1 0 -1.890342 0.033641 1.259234 4 1 0 -1.713366 -2.098535 0.120614 5 1 0 -0.869785 -1.296500 -1.277860 6 6 0 -0.759113 1.217256 -0.222104 7 1 0 -1.239144 2.107604 0.167341 8 1 0 -0.800368 1.259028 -1.304085 9 6 0 0.755244 1.219625 0.222128 10 6 0 1.428337 -0.024875 -0.289675 11 1 0 1.890200 0.039627 -1.259244 12 1 0 1.232478 2.111493 -0.167279 13 1 0 0.796359 1.261488 1.304111 14 6 0 1.334872 -1.190519 0.316340 15 1 0 1.720041 -2.093114 -0.120652 16 1 0 0.873919 -1.293795 1.277843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.317085 0.000000 3 H 2.074637 1.075892 0.000000 4 H 1.074242 2.095537 2.423623 0.000000 5 H 1.071276 2.091566 3.040996 1.819510 0.000000 6 C 2.480644 1.504583 2.207938 3.467351 2.728706 7 H 3.338815 2.148818 2.432615 4.233046 3.716579 8 H 2.697790 2.143430 3.043061 3.759862 2.556605 9 C 3.236000 2.516402 3.079167 4.136971 3.349862 10 C 2.997260 2.914762 3.662809 3.786648 2.806227 11 H 3.576202 3.662800 4.542606 4.411511 3.066448 12 H 4.186286 3.445530 4.013030 5.146379 4.155396 13 H 3.631087 2.764847 2.954316 4.357653 3.998239 14 C 2.739998 2.997313 3.576258 3.186621 2.722722 15 H 3.186650 3.786714 4.411580 3.441877 2.946341 16 H 2.722736 2.806295 3.066524 2.946324 3.093886 6 7 8 9 10 6 C 0.000000 7 H 1.083890 0.000000 8 H 1.083572 1.754337 0.000000 9 C 1.578171 2.183825 2.179635 0.000000 10 C 2.516424 3.445545 2.764880 1.504585 0.000000 11 H 3.079176 4.013037 2.954337 2.207937 1.075892 12 H 2.183826 2.494173 2.480219 1.083890 2.148816 13 H 2.179628 2.480208 3.058141 1.083572 2.143427 14 C 3.236058 4.186331 3.631157 2.480652 1.317086 15 H 4.137033 5.146431 4.357732 3.467358 2.095537 16 H 3.349927 4.155450 3.998311 2.728718 2.091567 11 12 13 14 15 11 H 0.000000 12 H 2.432615 0.000000 13 H 3.043061 1.754336 0.000000 14 C 2.074635 3.338810 2.697781 0.000000 15 H 2.423619 4.233038 3.759853 1.074242 0.000000 16 H 3.040996 3.716575 2.556595 1.071276 1.819511 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6063060 3.6097652 2.3111008 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 228.8557976503 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: "lx-chair-ts-hf31g.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) = -231.676437646 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= 4.49D-02 3.83D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.07D-03 1.16D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.03D-05 9.89D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.61D-07 4.89D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.00D-10 3.86D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.77D-12 2.52D-07. 23 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= 1.94D-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 -0.013517461 0.000681153 -0.001379376 2 6 -0.003137990 0.000515426 -0.000014291 3 1 -0.000373621 0.000318052 -0.000083677 4 1 -0.001890144 0.000465785 -0.000329749 5 1 -0.000972834 -0.000224070 0.000004798 6 6 0.001132452 -0.001466236 -0.000690691 7 1 0.000083229 -0.000046814 -0.000252401 8 1 0.000163170 -0.000274551 -0.000062386 9 6 -0.001126254 -0.001468574 0.000691074 10 6 0.003136626 0.000526344 0.000014439 11 1 0.000372531 0.000319255 0.000083629 12 1 -0.000083049 -0.000046982 0.000252278 13 1 -0.000162081 -0.000274850 0.000062410 14 6 0.013513598 0.000725139 0.001379084 15 1 0.001888326 0.000471754 0.000329619 16 1 0.000973503 -0.000220831 -0.000004761 ------------------------------------------------------------------- Cartesian Forces: Max 0.013517461 RMS 0.002918387 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 = 0.000000571 at pt 69 Maximum DWI gradient std dev = 0.006344282 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 = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 4.39848 # 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 -1.359323 -1.193155 -0.319185 2 6 0 -1.435183 -0.027963 0.289619 3 1 0 -1.899721 0.041621 1.257609 4 1 0 -1.761023 -2.090013 0.114567 5 1 0 -0.894172 -1.301769 -1.278330 6 6 0 -0.756855 1.213978 -0.223811 7 1 0 -1.237094 2.106628 0.160461 8 1 0 -0.796109 1.251685 -1.306087 9 6 0 0.752999 1.216343 0.223835 10 6 0 1.435250 -0.023437 -0.289624 11 1 0 1.899552 0.047637 -1.257620 12 1 0 1.230431 2.110513 -0.160402 13 1 0 0.792128 1.254137 1.306113 14 6 0 1.363112 -1.188874 0.319164 15 1 0 1.767662 -2.084440 -0.114607 16 1 0 0.898321 -1.298983 1.278314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316840 0.000000 3 H 2.074363 1.075938 0.000000 4 H 1.074177 2.094961 2.422735 0.000000 5 H 1.071505 2.091348 3.040857 1.820143 0.000000 6 C 2.483215 1.505376 2.207978 3.469756 2.731273 7 H 3.336701 2.147651 2.430445 4.229468 3.715493 8 H 2.696003 2.142940 3.042162 3.757162 2.555488 9 C 3.249994 2.518088 3.079868 4.155025 3.363118 10 C 3.029646 2.928298 3.676982 3.827567 2.835116 11 H 3.611162 3.676971 4.556412 4.455587 3.102615 12 H 4.200745 3.446897 4.011100 5.164186 4.172214 13 H 3.641370 2.763685 2.952728 4.372837 4.006946 14 C 2.796276 3.029693 3.611216 3.257934 2.767683 15 H 3.257956 3.827625 4.455650 3.536124 3.008686 16 H 2.767699 2.835181 3.102691 3.008679 3.122414 6 7 8 9 10 6 C 0.000000 7 H 1.084029 0.000000 8 H 1.083644 1.753898 0.000000 9 C 1.574818 2.181077 2.177533 0.000000 10 C 2.518105 3.446909 2.763711 1.505378 0.000000 11 H 3.079872 4.011103 2.952739 2.207978 1.075938 12 H 2.181078 2.488302 2.481339 1.084029 2.147648 13 H 2.177528 2.481331 3.057138 1.083644 2.142938 14 C 3.250043 4.200785 3.641429 2.483222 1.316841 15 H 4.155078 5.164230 4.372903 3.469762 2.094961 16 H 3.363177 4.172263 4.007011 2.731283 2.091349 11 12 13 14 15 11 H 0.000000 12 H 2.430445 0.000000 13 H 3.042163 1.753897 0.000000 14 C 2.074362 3.336696 2.695996 0.000000 15 H 2.422731 4.229461 3.757154 1.074177 0.000000 16 H 3.040857 3.715489 2.555479 1.071505 1.820144 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6203563 3.5403064 2.2867149 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 228.3061866158 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: "lx-chair-ts-hf31g.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) = -231.678389519 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= 9.10D-10 3.87D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.79D-12 2.53D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.55D-14 1.34D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-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 -0.011863278 0.000706619 -0.001009795 2 6 -0.003076206 0.000526698 -0.000098954 3 1 -0.000315843 0.000292179 -0.000064634 4 1 -0.001601812 0.000424039 -0.000242635 5 1 -0.000912780 -0.000191124 -0.000006706 6 6 0.000870302 -0.001468416 -0.000831283 7 1 0.000076514 -0.000042819 -0.000267470 8 1 0.000163141 -0.000275106 -0.000071932 9 6 -0.000864425 -0.001470207 0.000831582 10 6 0.003074837 0.000537258 0.000099024 11 1 0.000314868 0.000293192 0.000064596 12 1 -0.000076352 -0.000042980 0.000267392 13 1 -0.000162105 -0.000275468 0.000071953 14 6 0.011859615 0.000745148 0.001009587 15 1 0.001600188 0.000429075 0.000242538 16 1 0.000913338 -0.000188087 0.000006737 ------------------------------------------------------------------- Cartesian Forces: Max 0.011863278 RMS 0.002579118 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 = 0.000000547 at pt 68 Maximum DWI gradient std dev = 0.006289034 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 = 0.31432 NET REACTION COORDINATE UP TO THIS POINT = 4.71279 # 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 -1.387442 -1.191387 -0.321547 2 6 0 -1.442702 -0.026350 0.289392 3 1 0 -1.908584 0.049964 1.256284 4 1 0 -1.806981 -2.081118 0.109829 5 1 0 -0.920062 -1.306890 -1.279064 6 6 0 -0.754807 1.210291 -0.226066 7 1 0 -1.234967 2.105685 0.152252 8 1 0 -0.791186 1.243364 -1.308661 9 6 0 0.750966 1.212651 0.226091 10 6 0 1.442765 -0.021799 -0.289397 11 1 0 1.908386 0.056009 -1.256296 12 1 0 1.228308 2.109565 -0.152195 13 1 0 0.787236 1.245804 1.308688 14 6 0 1.391222 -1.187014 0.321526 15 1 0 1.813584 -2.075399 -0.109870 16 1 0 0.924226 -1.304018 1.279048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316667 0.000000 3 H 2.074149 1.075988 0.000000 4 H 1.074114 2.094520 2.422023 0.000000 5 H 1.071738 2.091169 3.040759 1.820735 0.000000 6 C 2.485438 1.506047 2.207922 3.471782 2.733553 7 H 3.334429 2.146517 2.428710 4.225910 3.713959 8 H 2.694054 2.142526 3.041665 3.754482 2.553679 9 C 3.263755 2.520180 3.079991 4.171993 3.377264 10 C 3.062522 2.942947 3.691317 3.867949 2.865982 11 H 3.645852 3.691304 4.569722 4.498619 3.139766 12 H 4.215105 3.448395 4.008224 5.181067 4.190166 13 H 3.650588 2.762239 2.949614 4.385845 4.015914 14 C 2.852111 3.062564 3.645903 3.327574 2.813946 15 H 3.327589 3.867998 4.498675 3.627230 3.070902 16 H 2.813965 2.866043 3.139840 3.070904 3.153623 6 7 8 9 10 6 C 0.000000 7 H 1.084163 0.000000 8 H 1.083712 1.753513 0.000000 9 C 1.572197 2.178736 2.175923 0.000000 10 C 2.520194 3.448404 2.762259 1.506048 0.000000 11 H 3.079990 4.008223 2.949618 2.207921 1.075988 12 H 2.178737 2.482021 2.483159 1.084163 2.146515 13 H 2.175919 2.483152 3.056459 1.083712 2.142524 14 C 3.263797 4.215138 3.650638 2.485443 1.316667 15 H 4.172036 5.181104 4.385899 3.471786 2.094519 16 H 3.377316 4.190209 4.015972 2.733562 2.091169 11 12 13 14 15 11 H 0.000000 12 H 2.428711 0.000000 13 H 3.041666 1.753512 0.000000 14 C 2.074148 3.334424 2.694047 0.000000 15 H 2.422020 4.225903 3.754475 1.074114 0.000000 16 H 3.040759 3.713955 2.553671 1.071738 1.820736 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6362669 3.4714902 2.2624494 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 227.7619777770 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: "lx-chair-ts-hf31g.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) = -231.680109057 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 3.73D-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= 2.05D-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= 9.22D-10 3.84D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.84D-12 2.53D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.53D-14 1.32D-08. InvSVY: IOpt=1 It= 1 EMax= 1.94D-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 -0.010396030 0.000714902 -0.000716100 2 6 -0.002885828 0.000525270 -0.000158003 3 1 -0.000257164 0.000267542 -0.000048531 4 1 -0.001356594 0.000382674 -0.000170380 5 1 -0.000848813 -0.000162481 -0.000013371 6 6 0.000715921 -0.001437230 -0.000943591 7 1 0.000071788 -0.000040831 -0.000280825 8 1 0.000166750 -0.000274484 -0.000077808 9 6 -0.000710413 -0.001438756 0.000943819 10 6 0.002884455 0.000535080 0.000158031 11 1 0.000256290 0.000268365 0.000048504 12 1 -0.000071638 -0.000040991 0.000280774 13 1 -0.000165756 -0.000274901 0.000077826 14 6 0.010392596 0.000748582 0.000715952 15 1 0.001355160 0.000386926 0.000170311 16 1 0.000849276 -0.000159666 0.000013393 ------------------------------------------------------------------- Cartesian Forces: Max 0.010396030 RMS 0.002275638 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 = 0.006258310 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 = 0.31432 NET REACTION COORDINATE UP TO THIS POINT = 5.02712 # 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 -1.415415 -1.189415 -0.323471 2 6 0 -1.450573 -0.024543 0.289001 3 1 0 -1.916634 0.058655 1.255298 4 1 0 -1.851300 -2.071903 0.106420 5 1 0 -0.947355 -1.311873 -1.280050 6 6 0 -0.752833 1.206225 -0.228913 7 1 0 -1.232769 2.104760 0.142556 8 1 0 -0.785434 1.233979 -1.311842 9 6 0 0.749008 1.208581 0.228939 10 6 0 1.450631 -0.019964 -0.289007 11 1 0 1.916409 0.064726 -1.255311 12 1 0 1.226113 2.108634 -0.142500 13 1 0 0.781517 1.236404 1.311869 14 6 0 1.419186 -1.184952 0.323449 15 1 0 1.857866 -2.066044 -0.106462 16 1 0 0.951534 -1.308910 1.280035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316543 0.000000 3 H 2.073984 1.076041 0.000000 4 H 1.074052 2.094183 2.421460 0.000000 5 H 1.071970 2.091021 3.040697 1.821280 0.000000 6 C 2.487378 1.506608 2.207766 3.473501 2.735607 7 H 3.331986 2.145417 2.427428 4.222369 3.711960 8 H 2.691949 2.142192 3.041580 3.751852 2.551193 9 C 3.277235 2.522372 3.079186 4.187863 3.392254 10 C 3.095646 2.958226 3.705338 3.907629 2.898540 11 H 3.679978 3.705325 4.582075 4.540388 3.177543 12 H 4.229367 3.449824 4.004137 5.197050 4.209258 13 H 3.658612 2.760158 2.944539 4.396559 4.025016 14 C 2.907488 3.095683 3.680026 3.395565 2.861440 15 H 3.395576 3.907670 4.540439 3.715275 3.132946 16 H 2.861460 2.898597 3.177614 3.132955 3.187448 6 7 8 9 10 6 C 0.000000 7 H 1.084293 0.000000 8 H 1.083775 1.753181 0.000000 9 C 1.570083 2.176703 2.174664 0.000000 10 C 2.522382 3.449831 2.760173 1.506608 0.000000 11 H 3.079182 4.004134 2.944537 2.207765 1.076041 12 H 2.176704 2.475353 2.485700 1.084293 2.145415 13 H 2.174662 2.485696 3.056011 1.083775 2.142190 14 C 3.277270 4.229396 3.658654 2.487382 1.316543 15 H 4.187898 5.197079 4.396604 3.473504 2.094183 16 H 3.392300 4.209296 4.025067 2.735614 2.091022 11 12 13 14 15 11 H 0.000000 12 H 2.427430 0.000000 13 H 3.041582 1.753181 0.000000 14 C 2.073984 3.331980 2.691943 0.000000 15 H 2.421458 4.222363 3.751846 1.074052 0.000000 16 H 3.040697 3.711955 2.551184 1.071970 1.821281 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6538915 3.4039720 2.2385463 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 227.2300669752 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: "lx-chair-ts-hf31g.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) = -231.681622891 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= 3.02D-05 1.01D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.64D-07 4.77D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.35D-10 3.77D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.90D-12 2.52D-07. 23 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= 2.50D-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 -0.009098624 0.000710263 -0.000485352 2 6 -0.002618618 0.000510563 -0.000200396 3 1 -0.000199416 0.000243337 -0.000035061 4 1 -0.001148668 0.000343704 -0.000111245 5 1 -0.000785400 -0.000137660 -0.000017004 6 6 0.000619682 -0.001378976 -0.001031962 7 1 0.000067292 -0.000040664 -0.000291629 8 1 0.000170787 -0.000272079 -0.000080086 9 6 -0.000614585 -0.001380375 0.001032127 10 6 0.002617264 0.000519395 0.000200407 11 1 0.000198638 0.000243976 0.000035045 12 1 -0.000067148 -0.000040824 0.000291595 13 1 -0.000169832 -0.000272539 0.000080099 14 6 0.009095435 0.000739651 0.000485245 15 1 0.001147410 0.000347299 0.000111198 16 1 0.000785783 -0.000135070 0.000017017 ------------------------------------------------------------------- Cartesian Forces: Max 0.009098624 RMS 0.002004292 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 = 0.006314541 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 = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 5.34145 # 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 -1.443226 -1.187249 -0.324982 2 6 0 -1.458575 -0.022555 0.288452 3 1 0 -1.923586 0.067653 1.254688 4 1 0 -1.894044 -2.062405 0.104351 5 1 0 -0.976006 -1.316725 -1.281303 6 6 0 -0.750845 1.201819 -0.232392 7 1 0 -1.230530 2.103835 0.131250 8 1 0 -0.778738 1.223474 -1.315652 9 6 0 0.747036 1.204171 0.232419 10 6 0 1.458628 -0.017950 -0.288458 11 1 0 1.923332 0.073746 -1.254701 12 1 0 1.223878 2.107704 -0.131195 13 1 0 0.774857 1.225881 1.315679 14 6 0 1.446988 -1.182696 0.324960 15 1 0 1.900573 -2.056410 -0.104395 16 1 0 0.980198 -1.313668 1.281288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316453 0.000000 3 H 2.073856 1.076096 0.000000 4 H 1.073993 2.093923 2.421011 0.000000 5 H 1.072198 2.090904 3.040667 1.821776 0.000000 6 C 2.489098 1.507067 2.207501 3.474976 2.737513 7 H 3.329357 2.144353 2.426618 4.218830 3.709490 8 H 2.689713 2.141943 3.041915 3.749309 2.548079 9 C 3.290415 2.524424 3.077162 4.202644 3.408099 10 C 3.128794 2.973704 3.718601 3.946454 2.932576 11 H 3.713246 3.718587 4.593021 4.580668 3.215630 12 H 4.243549 3.451037 3.998625 5.212171 4.229533 13 H 3.665359 2.757173 2.937142 4.404903 4.034189 14 C 2.962394 3.128826 3.713291 3.461943 2.910145 15 H 3.461949 3.946488 4.580714 3.800359 3.194833 16 H 2.910166 2.932628 3.215698 3.194847 3.223913 6 7 8 9 10 6 C 0.000000 7 H 1.084419 0.000000 8 H 1.083836 1.752905 0.000000 9 C 1.568344 2.174948 2.173679 0.000000 10 C 2.524431 3.451042 2.757184 1.507068 0.000000 11 H 3.077156 3.998620 2.937136 2.207500 1.076096 12 H 2.174948 2.468402 2.489030 1.084419 2.144351 13 H 2.173677 2.489027 3.055744 1.083836 2.141941 14 C 3.290444 4.243573 3.665394 2.489102 1.316454 15 H 4.202673 5.212194 4.404939 3.474978 2.093923 16 H 3.408140 4.229566 4.034234 2.737518 2.090904 11 12 13 14 15 11 H 0.000000 12 H 2.426620 0.000000 13 H 3.041917 1.752905 0.000000 14 C 2.073856 3.329352 2.689707 0.000000 15 H 2.421009 4.218824 3.749304 1.073993 0.000000 16 H 3.040667 3.709484 2.548069 1.072198 1.821777 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6730738 3.3382174 2.2151862 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 226.7152173074 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: "lx-chair-ts-hf31g.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) = -231.682954937 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= 2.95D-05 1.00D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.64D-07 4.64D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.47D-10 3.69D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.97D-12 2.51D-07. 23 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= 2.50D-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 -0.007954060 0.000697079 -0.000307263 2 6 -0.002314843 0.000483635 -0.000231457 3 1 -0.000144835 0.000219227 -0.000024394 4 1 -0.000972512 0.000307893 -0.000063760 5 1 -0.000724565 -0.000115789 -0.000018343 6 6 0.000556317 -0.001301261 -0.001094728 7 1 0.000063114 -0.000042192 -0.000298612 8 1 0.000173360 -0.000267217 -0.000078463 9 6 -0.000551655 -0.001302601 0.001094838 10 6 0.002313542 0.000491390 0.000231471 11 1 0.000144147 0.000219693 0.000024388 12 1 -0.000062969 -0.000042352 0.000298587 13 1 -0.000172446 -0.000267706 0.000078473 14 6 0.007951113 0.000722681 0.000307185 15 1 0.000971414 0.000310936 0.000063730 16 1 0.000724878 -0.000113417 0.000018348 ------------------------------------------------------------------- Cartesian Forces: Max 0.007954060 RMS 0.001762393 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 = 0.006525786 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 = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 5.65577 # 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 -1.470859 -1.184893 -0.326114 2 6 0 -1.466522 -0.020407 0.287745 3 1 0 -1.929197 0.076890 1.254479 4 1 0 -1.935276 -2.052648 0.103608 5 1 0 -1.005983 -1.321437 -1.282842 6 6 0 -0.748782 1.197110 -0.236518 7 1 0 -1.228278 2.102887 0.118278 8 1 0 -0.771039 1.211836 -1.320083 9 6 0 0.744989 1.199456 0.236545 10 6 0 1.466569 -0.015776 -0.287751 11 1 0 1.928914 0.083001 -1.254492 12 1 0 1.221629 2.106750 -0.118224 13 1 0 0.767198 1.214221 1.320110 14 6 0 1.474611 -1.180251 0.326092 15 1 0 1.941770 -2.046523 -0.103652 16 1 0 1.010188 -1.318282 1.282827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316385 0.000000 3 H 2.073752 1.076155 0.000000 4 H 1.073938 2.093714 2.420635 0.000000 5 H 1.072419 2.090818 3.040665 1.822224 0.000000 6 C 2.490656 1.507432 2.207113 3.476260 2.739347 7 H 3.326534 2.143329 2.426294 4.215274 3.706554 8 H 2.687384 2.141782 3.042664 3.746892 2.544417 9 C 3.303285 2.526157 3.073698 4.216358 3.424812 10 C 3.161771 2.989020 3.730722 3.984289 2.967907 11 H 3.745384 3.730707 4.602173 4.619243 3.253747 12 H 4.257655 3.451922 3.991535 5.226457 4.251006 13 H 3.670790 2.753105 2.927178 4.410859 4.043400 14 C 3.016818 3.161799 3.745426 3.526742 2.960059 15 H 3.526745 3.984318 4.619284 3.882586 3.256606 16 H 2.960081 2.967955 3.253812 3.256625 3.263068 6 7 8 9 10 6 C 0.000000 7 H 1.084541 0.000000 8 H 1.083893 1.752690 0.000000 9 C 1.566890 2.173466 2.172920 0.000000 10 C 2.526162 3.451926 2.753113 1.507433 0.000000 11 H 3.073689 3.991529 2.927169 2.207112 1.076155 12 H 2.173466 2.461299 2.493203 1.084541 2.143327 13 H 2.172919 2.493201 3.055617 1.083893 2.141781 14 C 3.303310 4.257675 3.670820 2.490658 1.316385 15 H 4.216381 5.226476 4.410888 3.476262 2.093714 16 H 3.424847 4.251035 4.043440 2.739351 2.090818 11 12 13 14 15 11 H 0.000000 12 H 2.426297 0.000000 13 H 3.042667 1.752690 0.000000 14 C 2.073751 3.326529 2.687378 0.000000 15 H 2.420634 4.215269 3.746887 1.073938 0.000000 16 H 3.040664 3.706548 2.544407 1.072419 1.822224 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6936738 3.2745452 2.1925020 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 226.2207868325 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: "lx-chair-ts-hf31g.chk" B after Tr= 0.000000 0.000074 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) = -231.684126647 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= 2.86D-05 9.83D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.62D-07 4.46D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.58D-10 3.61D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.03D-12 2.48D-07. 23 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 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 -0.006945988 0.000679003 -0.000173765 2 6 -0.002004410 0.000446094 -0.000253720 3 1 -0.000095570 0.000195148 -0.000016852 4 1 -0.000823407 0.000275571 -0.000026916 5 1 -0.000666835 -0.000096033 -0.000017582 6 6 0.000511080 -0.001211178 -0.001128625 7 1 0.000059702 -0.000045243 -0.000300562 8 1 0.000173203 -0.000259380 -0.000072768 9 6 -0.000506857 -0.001212486 0.001128689 10 6 0.002003197 0.000452769 0.000253746 11 1 0.000094969 0.000195458 0.000016855 12 1 -0.000059551 -0.000045402 0.000300542 13 1 -0.000172333 -0.000259883 0.000072775 14 6 0.006943267 0.000701279 0.000173706 15 1 0.000822448 0.000278149 0.000026898 16 1 0.000667086 -0.000093867 0.000017581 ------------------------------------------------------------------- Cartesian Forces: Max 0.006945988 RMS 0.001547475 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 = 0.006986843 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 = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 5.97010 # 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 -1.498300 -1.182348 -0.326912 2 6 0 -1.474270 -0.018130 0.286882 3 1 0 -1.933307 0.086275 1.254678 4 1 0 -1.975073 -2.042652 0.104129 5 1 0 -1.037239 -1.325977 -1.284686 6 6 0 -0.746602 1.192133 -0.241272 7 1 0 -1.226023 2.101882 0.103680 8 1 0 -0.762344 1.199102 -1.325084 9 6 0 0.742826 1.194473 0.241299 10 6 0 1.474311 -0.013474 -0.286887 11 1 0 1.932995 0.092399 -1.254690 12 1 0 1.219378 2.105740 -0.103627 13 1 0 0.758545 1.201461 1.325111 14 6 0 1.502041 -1.177618 0.326889 15 1 0 1.981531 -2.036401 -0.104174 16 1 0 1.041456 -1.322721 1.284670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316329 0.000000 3 H 2.073659 1.076218 0.000000 4 H 1.073887 2.093535 2.420297 0.000000 5 H 1.072631 2.090761 3.040684 1.822625 0.000000 6 C 2.492096 1.507709 2.206594 3.477396 2.741178 7 H 3.323509 2.142346 2.426462 4.211680 3.703163 8 H 2.685011 2.141711 3.043798 3.744641 2.540319 9 C 3.315839 2.527450 3.068669 4.229040 3.442373 10 C 3.194414 3.003891 3.741420 4.021033 3.004355 11 H 3.776180 3.741406 4.609258 4.655946 3.291654 12 H 4.271668 3.452399 3.982794 5.239927 4.273628 13 H 3.674925 2.747870 2.914562 4.414492 4.052632 14 C 3.070753 3.194439 3.776219 3.590019 3.011168 15 H 3.590019 4.021057 4.655983 3.962089 3.318326 16 H 3.011189 3.004400 3.291714 3.318347 3.304932 6 7 8 9 10 6 C 0.000000 7 H 1.084657 0.000000 8 H 1.083948 1.752535 0.000000 9 C 1.565655 2.172257 2.172353 0.000000 10 C 2.527453 3.452402 2.747875 1.507709 0.000000 11 H 3.068659 3.982787 2.914550 2.206593 1.076218 12 H 2.172257 2.454176 2.498234 1.084657 2.142345 13 H 2.172352 2.498232 3.055592 1.083948 2.141710 14 C 3.315860 4.271684 3.674950 2.492098 1.316329 15 H 4.229058 5.239942 4.414516 3.477397 2.093535 16 H 3.442404 4.273653 4.052666 2.741180 2.090761 11 12 13 14 15 11 H 0.000000 12 H 2.426466 0.000000 13 H 3.043801 1.752535 0.000000 14 C 2.073658 3.323505 2.685005 0.000000 15 H 2.420296 4.211675 3.744636 1.073887 0.000000 16 H 3.040684 3.703156 2.540309 1.072631 1.822626 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7155850 3.2131390 2.1705787 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 225.7489119620 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: "lx-chair-ts-hf31g.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) = -231.685157007 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= 2.75D-05 9.54D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.60D-07 4.42D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.66D-10 3.70D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.07D-12 2.55D-07. 23 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= 1.94D-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 -0.006058920 0.000658564 -0.000078390 2 6 -0.001708466 0.000399627 -0.000268063 3 1 -0.000053353 0.000171174 -0.000012607 4 1 -0.000697329 0.000246833 0.000000051 5 1 -0.000611943 -0.000077765 -0.000014816 6 6 0.000474399 -0.001114427 -0.001130851 7 1 0.000057328 -0.000049483 -0.000296526 8 1 0.000169473 -0.000248231 -0.000063223 9 6 -0.000470604 -0.001115704 0.001130877 10 6 0.001707371 0.000405285 0.000268103 11 1 0.000052835 0.000171352 0.000012615 12 1 -0.000057167 -0.000049643 0.000296509 13 1 -0.000168654 -0.000248731 0.000063227 14 6 0.006056402 0.000677924 0.000078344 15 1 0.000696488 0.000249020 -0.000000061 16 1 0.000612139 -0.000075794 0.000014811 ------------------------------------------------------------------- Cartesian Forces: Max 0.006058920 RMS 0.001356965 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 = 0.007809244 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 = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 6.28442 # 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 -1.525539 -1.179606 -0.327433 2 6 0 -1.481724 -0.015762 0.285866 3 1 0 -1.935857 0.095698 1.255261 4 1 0 -2.013540 -2.032428 0.105791 5 1 0 -1.069699 -1.330289 -1.286844 6 6 0 -0.744288 1.186920 -0.246596 7 1 0 -1.223758 2.100781 0.087601 8 1 0 -0.752735 1.185367 -1.330561 9 6 0 0.740530 1.189254 0.246623 10 6 0 1.481757 -0.011081 -0.285871 11 1 0 1.935517 0.101831 -1.255273 12 1 0 1.217116 2.104632 -0.087548 13 1 0 0.748981 1.187697 1.330588 14 6 0 1.529271 -1.174789 0.327410 15 1 0 2.019962 -2.026055 -0.105835 16 1 0 1.073927 -1.326929 1.286827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316279 0.000000 3 H 2.073567 1.076284 0.000000 4 H 1.073840 2.093370 2.419966 0.000000 5 H 1.072831 2.090733 3.040718 1.822983 0.000000 6 C 2.493458 1.507903 2.205941 3.478416 2.743055 7 H 3.320281 2.141404 2.427112 4.208028 3.699334 8 H 2.682646 2.141722 3.045264 3.742585 2.535922 9 C 3.328079 2.528243 3.062068 4.240751 3.460714 10 C 3.226610 3.018133 3.750543 4.056642 3.041740 11 H 3.805507 3.750529 4.614147 4.690694 3.329157 12 H 4.285548 3.452426 3.972429 5.252598 4.297268 13 H 3.677853 2.741496 2.899395 4.415977 4.061872 14 C 3.124213 3.226632 3.805543 3.651872 3.063436 15 H 3.651871 4.056662 4.690727 4.039055 3.380071 16 H 3.063456 3.041781 3.329213 3.380093 3.349467 6 7 8 9 10 6 C 0.000000 7 H 1.084768 0.000000 8 H 1.084000 1.752436 0.000000 9 C 1.564594 2.171312 2.171949 0.000000 10 C 2.528246 3.452427 2.741500 1.507903 0.000000 11 H 3.062059 3.972421 2.899382 2.205940 1.076284 12 H 2.171312 2.447153 2.504085 1.084768 2.141403 13 H 2.171949 2.504085 3.055630 1.084000 2.141721 14 C 3.328096 4.285562 3.677874 2.493459 1.316279 15 H 4.240766 5.252610 4.415997 3.478417 2.093370 16 H 3.460741 4.297289 4.061902 2.743056 2.090733 11 12 13 14 15 11 H 0.000000 12 H 2.427116 0.000000 13 H 3.045267 1.752436 0.000000 14 C 2.073567 3.320276 2.682640 0.000000 15 H 2.419966 4.208024 3.742580 1.073840 0.000000 16 H 3.040718 3.699327 2.535912 1.072831 1.822984 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7387451 3.1540447 2.1494480 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 225.3004153493 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: "lx-chair-ts-hf31g.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) = -231.686062455 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= 2.62D-05 9.18D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.56D-07 4.53D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.70D-10 3.74D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.09D-12 2.60D-07. 23 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= 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 -0.005278175 0.000637183 -0.000015674 2 6 -0.001440582 0.000345904 -0.000274662 3 1 -0.000019287 0.000147445 -0.000011470 4 1 -0.000590775 0.000221550 0.000017936 5 1 -0.000559294 -0.000060598 -0.000010332 6 6 0.000439835 -0.001015184 -0.001100194 7 1 0.000055938 -0.000054363 -0.000285932 8 1 0.000161726 -0.000233637 -0.000050562 9 6 -0.000436446 -0.001016415 0.001100193 10 6 0.001439632 0.000350652 0.000274712 11 1 0.000018848 0.000147516 0.000011481 12 1 -0.000055764 -0.000054525 0.000285917 13 1 -0.000160965 -0.000234120 0.000050564 14 6 0.005275832 0.000653993 0.000015638 15 1 0.000590035 0.000223407 -0.000017940 16 1 0.000559439 -0.000058809 0.000010325 ------------------------------------------------------------------- Cartesian Forces: Max 0.005278175 RMS 0.001188085 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 = 0.009077609 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 = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 6.59876 # 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 -1.552589 -1.176654 -0.327754 2 6 0 -1.488838 -0.013348 0.284712 3 1 0 -1.936900 0.105031 1.256185 4 1 0 -2.050823 -2.021979 0.108401 5 1 0 -1.103257 -1.334293 -1.289323 6 6 0 -0.741843 1.181499 -0.252385 7 1 0 -1.221458 2.099535 0.070299 8 1 0 -0.742369 1.170781 -1.336378 9 6 0 0.738102 1.183826 0.252412 10 6 0 1.488865 -0.008644 -0.284716 11 1 0 1.936533 0.111168 -1.256196 12 1 0 1.214819 2.103380 -0.070247 13 1 0 0.738662 1.173080 1.336405 14 6 0 1.556309 -1.171751 0.327731 15 1 0 2.057210 -2.015487 -0.108445 16 1 0 1.107495 -1.330827 1.289306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316229 0.000000 3 H 2.073469 1.076352 0.000000 4 H 1.073798 2.093205 2.419620 0.000000 5 H 1.073017 2.090731 3.040762 1.823301 0.000000 6 C 2.494770 1.508024 2.205160 3.479349 2.745009 7 H 3.316852 2.140501 2.428216 4.204305 3.695095 8 H 2.680342 2.141801 3.046985 3.740743 2.531374 9 C 3.340019 2.528544 3.054014 4.251591 3.479724 10 C 3.258304 3.031664 3.758080 4.091143 3.079883 11 H 3.833335 3.758067 4.616880 4.723500 3.366122 12 H 4.299242 3.451999 3.960575 5.264496 4.321715 13 H 3.679743 2.734123 2.881978 4.415612 4.071123 14 C 3.177253 3.258323 3.833368 3.712465 3.116822 15 H 3.712464 4.091160 4.723529 4.113758 3.441954 16 H 3.116841 3.079920 3.366174 3.441977 3.396581 6 7 8 9 10 6 C 0.000000 7 H 1.084871 0.000000 8 H 1.084047 1.752384 0.000000 9 C 1.563670 2.170614 2.171686 0.000000 10 C 2.528545 3.452000 2.734125 1.508024 0.000000 11 H 3.054004 3.960568 2.881965 2.205159 1.076353 12 H 2.170614 2.440331 2.510660 1.084872 2.140500 13 H 2.171685 2.510660 3.055688 1.084047 2.141801 14 C 3.340033 4.299253 3.679760 2.494770 1.316229 15 H 4.251604 5.264506 4.415628 3.479349 2.093205 16 H 3.479747 4.321734 4.071149 2.745010 2.090730 11 12 13 14 15 11 H 0.000000 12 H 2.428220 0.000000 13 H 3.046987 1.752385 0.000000 14 C 2.073469 3.316848 2.680336 0.000000 15 H 2.419620 4.204301 3.740739 1.073798 0.000000 16 H 3.040762 3.695088 2.531364 1.073017 1.823301 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7631404 3.0971714 2.1290823 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 224.8746827137 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: "lx-chair-ts-hf31g.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) = -231.686856858 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= 4.32D-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= 1.79D-03 1.10D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.48D-05 8.76D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.53D-07 4.42D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.69D-10 3.73D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.08D-12 2.63D-07. 22 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= 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 -0.004589829 0.000615512 0.000019315 2 6 -0.001207714 0.000286524 -0.000273591 3 1 0.000006324 0.000124112 -0.000012814 4 1 -0.000500569 0.000199346 0.000027772 5 1 -0.000508358 -0.000044315 -0.000004729 6 6 0.000403184 -0.000916319 -0.001037773 7 1 0.000055171 -0.000059125 -0.000268692 8 1 0.000149951 -0.000215707 -0.000035993 9 6 -0.000400172 -0.000917481 0.001037753 10 6 0.001206930 0.000290487 0.000273647 11 1 -0.000006686 0.000124103 0.000012826 12 1 -0.000054982 -0.000059289 0.000268677 13 1 -0.000149254 -0.000216159 0.000035994 14 6 0.004587637 0.000630088 -0.000019343 15 1 0.000499913 0.000200922 -0.000027772 16 1 0.000508455 -0.000042699 0.000004721 ------------------------------------------------------------------- Cartesian Forces: Max 0.004589829 RMS 0.001037939 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 = 0.010816133 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 = 0.31434 NET REACTION COORDINATE UP TO THIS POINT = 6.91310 # 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 -1.579482 -1.173470 -0.327970 2 6 0 -1.495618 -0.010944 0.283439 3 1 0 -1.936579 0.114128 1.257398 4 1 0 -2.087110 -2.011303 0.111704 5 1 0 -1.137801 -1.337885 -1.292137 6 6 0 -0.739289 1.175894 -0.258499 7 1 0 -1.219087 2.098097 0.052130 8 1 0 -0.731473 1.155547 -1.342368 9 6 0 0.735568 1.178213 0.258526 10 6 0 1.495638 -0.006217 -0.283442 11 1 0 1.936185 0.120265 -1.257407 12 1 0 1.212454 2.101934 -0.052079 13 1 0 0.727815 1.157813 1.342394 14 6 0 1.583191 -1.168481 0.327946 15 1 0 2.093461 -2.004697 -0.111748 16 1 0 1.142048 -1.334309 1.292118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316176 0.000000 3 H 2.073359 1.076423 0.000000 4 H 1.073761 2.093034 2.419242 0.000000 5 H 1.073188 2.090752 3.040808 1.823580 0.000000 6 C 2.496049 1.508082 2.204267 3.480214 2.747054 7 H 3.313232 2.139632 2.429732 4.200497 3.690479 8 H 2.678142 2.141931 3.048872 3.739120 2.526823 9 C 3.351693 2.528419 3.044731 4.261699 3.499260 10 C 3.289502 3.044501 3.764144 4.124632 3.118623 11 H 3.859730 3.764132 4.617638 4.754465 3.402469 12 H 4.312689 3.451155 3.947468 5.275666 4.346700 13 H 3.680845 2.725992 2.862778 4.413808 4.080416 14 C 3.229977 3.289520 3.859760 3.772031 3.171304 15 H 3.772029 4.124646 4.754492 4.186543 3.504142 16 H 3.171322 3.118656 3.402517 3.504163 3.446172 6 7 8 9 10 6 C 0.000000 7 H 1.084967 0.000000 8 H 1.084088 1.752368 0.000000 9 C 1.562858 2.170129 2.171540 0.000000 10 C 2.528420 3.451156 2.725994 1.508082 0.000000 11 H 3.044722 3.947461 2.862765 2.204266 1.076423 12 H 2.170129 2.433776 2.517805 1.084968 2.139631 13 H 2.171539 2.517805 3.055728 1.084088 2.141930 14 C 3.351706 4.312699 3.680860 2.496049 1.316176 15 H 4.261709 5.275675 4.413821 3.480215 2.093034 16 H 3.499280 4.346716 4.080439 2.747054 2.090752 11 12 13 14 15 11 H 0.000000 12 H 2.429735 0.000000 13 H 3.048874 1.752368 0.000000 14 C 2.073359 3.313228 2.678137 0.000000 15 H 2.419242 4.200493 3.739116 1.073761 0.000000 16 H 3.040808 3.690472 2.526814 1.073188 1.823580 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7888039 3.0423068 2.1093988 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 224.4696978124 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: "lx-chair-ts-hf31g.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) = -231.687551676 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= 4.30D-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 1.07D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.34D-05 8.30D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.48D-07 4.40D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.63D-10 3.67D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.02D-12 2.63D-07. 22 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= 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 -0.003980803 0.000593743 0.000031286 2 6 -0.001011078 0.000223082 -0.000265083 3 1 0.000023894 0.000101320 -0.000015727 4 1 -0.000423956 0.000179657 0.000030842 5 1 -0.000458727 -0.000028832 0.000001213 6 6 0.000362299 -0.000819648 -0.000947180 7 1 0.000054430 -0.000062954 -0.000245306 8 1 0.000134568 -0.000194872 -0.000021032 9 6 -0.000359637 -0.000820714 0.000947151 10 6 0.001010476 0.000226390 0.000265139 11 1 -0.000024184 0.000101255 0.000015737 12 1 -0.000054230 -0.000063118 0.000245293 13 1 -0.000133943 -0.000195280 0.000021032 14 6 0.003978740 0.000606356 -0.000031307 15 1 0.000423372 0.000180995 -0.000030840 16 1 0.000458780 -0.000027381 -0.000001219 ------------------------------------------------------------------- Cartesian Forces: Max 0.003980803 RMS 0.000903723 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 = 0.012978854 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 = 0.31435 NET REACTION COORDINATE UP TO THIS POINT = 7.22745 # 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 -1.606276 -1.170026 -0.328197 2 6 0 -1.502101 -0.008610 0.282079 3 1 0 -1.935090 0.122820 1.258852 4 1 0 -2.122615 -2.000396 0.115391 5 1 0 -1.173228 -1.340931 -1.295319 6 6 0 -0.736671 1.170125 -0.264769 7 1 0 -1.216614 2.096417 0.033531 8 1 0 -0.720331 1.139903 -1.348348 9 6 0 0.732968 1.172437 0.264796 10 6 0 1.502114 -0.003863 -0.282083 11 1 0 1.934671 0.128953 -1.258860 12 1 0 1.209986 2.100246 -0.033480 13 1 0 0.716723 1.142136 1.348374 14 6 0 1.609973 -1.164953 0.328173 15 1 0 2.128931 -1.993678 -0.115435 16 1 0 1.177482 -1.337242 1.295299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316121 0.000000 3 H 2.073233 1.076494 0.000000 4 H 1.073727 2.092853 2.418826 0.000000 5 H 1.073343 2.090794 3.040853 1.823824 0.000000 6 C 2.497307 1.508092 2.203288 3.481029 2.749184 7 H 3.309431 2.138789 2.431605 4.196596 3.685523 8 H 2.676076 2.142088 3.050834 3.737702 2.522393 9 C 3.363159 2.527984 3.034530 4.271246 3.519170 10 C 3.320264 3.056732 3.768939 4.157258 3.157824 11 H 3.884815 3.768928 4.616704 4.783750 3.438156 12 H 4.325838 3.449967 3.933426 5.286177 4.371915 13 H 3.681481 2.717421 2.842381 4.411076 4.089822 14 C 3.282546 3.320280 3.884842 3.830856 3.226903 15 H 3.830854 4.157271 4.783774 4.257812 3.566855 16 H 3.226919 3.157854 3.438199 3.566875 3.498164 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 1.562141 2.169815 2.171490 0.000000 10 C 2.527985 3.449967 2.717422 1.508092 0.000000 11 H 3.034522 3.933419 2.842369 2.203287 1.076494 12 H 2.169814 2.427528 2.525323 1.085056 2.138789 13 H 2.171490 2.525323 3.055722 1.084123 2.142088 14 C 3.363169 4.325846 3.681494 2.497307 1.316121 15 H 4.271255 5.286184 4.411088 3.481030 2.092853 16 H 3.519188 4.371930 4.089842 2.749184 2.090794 11 12 13 14 15 11 H 0.000000 12 H 2.431609 0.000000 13 H 3.050836 1.752371 0.000000 14 C 2.073233 3.309427 2.676072 0.000000 15 H 2.418826 4.196593 3.737699 1.073727 0.000000 16 H 3.040853 3.685517 2.522385 1.073343 1.823824 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8158088 2.9891526 2.0902726 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 224.0823253640 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: "lx-chair-ts-hf31g.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) = -231.688156360 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= 1.66D-03 1.03D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.18D-05 7.81D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.43D-07 4.35D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.51D-10 3.81D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.93D-12 2.60D-07. 22 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 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 -0.003439206 0.000571962 0.000024912 2 6 -0.000847586 0.000157076 -0.000249752 3 1 0.000034597 0.000079186 -0.000019187 4 1 -0.000358438 0.000161820 0.000028675 5 1 -0.000410389 -0.000014097 0.000006680 6 6 0.000316698 -0.000726276 -0.000834442 7 1 0.000053067 -0.000065084 -0.000216870 8 1 0.000116415 -0.000171846 -0.000007221 9 6 -0.000314357 -0.000727219 0.000834410 10 6 0.000847176 0.000159845 0.000249803 11 1 -0.000034819 0.000079088 0.000019194 12 1 -0.000052861 -0.000065246 0.000216859 13 1 -0.000115867 -0.000172199 0.000007221 14 6 0.003437256 0.000582840 -0.000024927 15 1 0.000357915 0.000162953 -0.000028671 16 1 0.000410399 -0.000012803 -0.000006683 ------------------------------------------------------------------- Cartesian Forces: Max 0.003439206 RMS 0.000783002 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 = 0.015490684 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 = 0.31436 NET REACTION COORDINATE UP TO THIS POINT = 7.54181 # 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 -1.633045 -1.166285 -0.328574 2 6 0 -1.508341 -0.006422 0.280679 3 1 0 -1.932628 0.130905 1.260531 4 1 0 -2.157555 -1.989262 0.119115 5 1 0 -1.209469 -1.343254 -1.298950 6 6 0 -0.734046 1.164211 -0.271007 7 1 0 -1.214018 2.094455 0.014990 8 1 0 -0.709265 1.124114 -1.354133 9 6 0 0.730362 1.166515 0.271033 10 6 0 1.508348 -0.001654 -0.280682 11 1 0 1.932185 0.137030 -1.260537 12 1 0 1.207395 2.098276 -0.014940 13 1 0 0.705708 1.126313 1.354158 14 6 0 1.636730 -1.161127 0.328550 15 1 0 2.163834 -1.982433 -0.119159 16 1 0 1.213727 -1.339451 1.298928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316064 0.000000 3 H 2.073091 1.076563 0.000000 4 H 1.073697 2.092663 2.418373 0.000000 5 H 1.073482 2.090854 3.040895 1.824034 0.000000 6 C 2.498545 1.508068 2.202255 3.481804 2.751377 7 H 3.305457 2.137966 2.433783 4.192594 3.680259 8 H 2.674149 2.142251 3.052793 3.736457 2.518165 9 C 3.374490 2.527383 3.023758 4.280429 3.539312 10 C 3.350673 3.068478 3.772694 4.189184 3.197388 11 H 3.908716 3.772684 4.614391 4.811500 3.473141 12 H 4.338644 3.448531 3.918817 5.296114 4.397049 13 H 3.682032 2.708774 2.821421 4.407994 4.099468 14 C 3.335156 3.350687 3.908740 3.889250 3.283713 15 H 3.889247 4.189195 4.811521 4.327958 3.630375 16 H 3.283727 3.197414 3.473179 3.630393 3.552585 6 7 8 9 10 6 C 0.000000 7 H 1.085136 0.000000 8 H 1.084151 1.752380 0.000000 9 C 1.561507 2.169618 2.171518 0.000000 10 C 2.527383 3.448531 2.708774 1.508068 0.000000 11 H 3.023750 3.918810 2.821410 2.202254 1.076563 12 H 2.169618 2.421601 2.532985 1.085136 2.137966 13 H 2.171518 2.532986 3.055649 1.084151 2.142251 14 C 3.374499 4.338651 3.682043 2.498545 1.316064 15 H 4.280436 5.296120 4.408003 3.481805 2.092663 16 H 3.539328 4.397062 4.099486 2.751377 2.090854 11 12 13 14 15 11 H 0.000000 12 H 2.433787 0.000000 13 H 3.052795 1.752380 0.000000 14 C 2.073091 3.305454 2.674146 0.000000 15 H 2.418373 4.192591 3.736455 1.073697 0.000000 16 H 3.040895 3.680253 2.518159 1.073482 1.824034 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8442532 2.9373767 2.0715612 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 223.7088356690 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: "lx-chair-ts-hf31g.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) = -231.688678905 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 3.40D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.59D-03 9.92D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.03D-05 7.63D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.38D-07 4.32D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.32D-10 4.01D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.80D-12 2.54D-07. 22 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= 2.78D-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 -0.002954778 0.000550382 0.000004883 2 6 -0.000711270 0.000089850 -0.000228655 3 1 0.000040149 0.000057789 -0.000022373 4 1 -0.000301894 0.000145159 0.000022932 5 1 -0.000363712 -0.000000043 0.000011108 6 6 0.000267391 -0.000636812 -0.000707348 7 1 0.000050513 -0.000064958 -0.000184972 8 1 0.000096638 -0.000147561 0.000004118 9 6 -0.000265349 -0.000637615 0.000707316 10 6 0.000711057 0.000092173 0.000228697 11 1 -0.000040306 0.000057673 0.000022376 12 1 -0.000050307 -0.000065113 0.000184963 13 1 -0.000096169 -0.000147856 -0.000004118 14 6 0.002952928 0.000559716 -0.000004892 15 1 0.000301427 0.000146114 -0.000022928 16 1 0.000363682 0.000001101 -0.000011108 ------------------------------------------------------------------- Cartesian Forces: Max 0.002954778 RMS 0.000673910 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 = 0.018291021 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 = 0.31436 NET REACTION COORDINATE UP TO THIS POINT = 7.85616 # 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 -1.659868 -1.162202 -0.329265 2 6 0 -1.514380 -0.004463 0.279294 3 1 0 -1.929318 0.138127 1.262466 4 1 0 -2.192105 -1.977918 0.122505 5 1 0 -1.246513 -1.344628 -1.303171 6 6 0 -0.731485 1.158176 -0.277015 7 1 0 -1.211301 2.092177 -0.002972 8 1 0 -0.698621 1.108462 -1.359549 9 6 0 0.727820 1.160472 0.277041 10 6 0 1.514381 0.000324 -0.279296 11 1 0 1.928855 0.144243 -1.262471 12 1 0 1.204686 2.095990 0.003021 13 1 0 0.695113 1.110628 1.359574 14 6 0 1.663538 -1.156959 0.329241 15 1 0 2.198348 -1.970979 -0.122548 16 1 0 1.250773 -1.340708 1.303148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316005 0.000000 3 H 2.072937 1.076631 0.000000 4 H 1.073669 2.092467 2.417895 0.000000 5 H 1.073608 2.090930 3.040934 1.824212 0.000000 6 C 2.499756 1.508023 2.201205 3.482544 2.753593 7 H 3.301312 2.137155 2.436225 4.188483 3.674695 8 H 2.672339 2.142399 3.054690 3.735334 2.514163 9 C 3.385775 2.526764 3.012746 4.289445 3.559577 10 C 3.380802 3.079844 3.775591 4.220536 3.237244 11 H 3.931489 3.775582 4.610949 4.837772 3.507329 12 H 4.351080 3.446962 3.904025 5.305581 4.421806 13 H 3.682916 2.700425 2.800505 4.405166 4.109551 14 C 3.388021 3.380814 3.931510 3.947493 3.341913 15 H 3.947491 4.220546 4.837791 4.397292 3.695031 16 H 3.341926 3.237267 3.507362 3.695047 3.609620 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 1.560946 2.169487 2.171604 0.000000 10 C 2.526765 3.446962 2.700425 1.508023 0.000000 11 H 3.012739 3.904020 2.800495 2.201205 1.076631 12 H 2.169487 2.415997 2.540548 1.085211 2.137155 13 H 2.171605 2.540548 3.055508 1.084174 2.142399 14 C 3.385783 4.351086 3.682925 2.499756 1.316005 15 H 4.289451 5.305586 4.405174 3.482544 2.092467 16 H 3.559590 4.421817 4.109566 2.753594 2.090930 11 12 13 14 15 11 H 0.000000 12 H 2.436228 0.000000 13 H 3.054692 1.752381 0.000000 14 C 2.072937 3.301309 2.672337 0.000000 15 H 2.417895 4.188481 3.735332 1.073669 0.000000 16 H 3.040934 3.674690 2.514158 1.073608 1.824212 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8742373 2.8866755 2.0531336 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 223.3455884228 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: "lx-chair-ts-hf31g.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) = -231.689126463 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= 4.23D-02 3.36D-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= 1.52D-03 9.51D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.88D-05 7.58D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.32D-07 4.46D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.07D-10 4.16D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.62D-12 2.46D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.37D-14 1.17D-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 -0.002519318 0.000529529 -0.000024074 2 6 -0.000595090 0.000022498 -0.000203346 3 1 0.000042535 0.000037133 -0.000024932 4 1 -0.000252658 0.000129059 0.000015287 5 1 -0.000319397 0.000013432 0.000014386 6 6 0.000216446 -0.000551590 -0.000574547 7 1 0.000046395 -0.000062301 -0.000151490 8 1 0.000076537 -0.000123035 0.000012079 9 6 -0.000214682 -0.000552241 0.000574518 10 6 0.000595077 0.000024443 0.000203379 11 1 -0.000042630 0.000037008 0.000024932 12 1 -0.000046198 -0.000062444 0.000151483 13 1 -0.000076146 -0.000123267 -0.000012079 14 6 0.002517557 0.000537479 0.000024069 15 1 0.000252244 0.000129859 -0.000015283 16 1 0.000319328 0.000014435 -0.000014383 ------------------------------------------------------------------- Cartesian Forces: Max 0.002519318 RMS 0.000575254 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 = 0.021397931 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 = 0.31435 NET REACTION COORDINATE UP TO THIS POINT = 8.17051 # 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 -1.686809 -1.157721 -0.330461 2 6 0 -1.520219 -0.002842 0.277997 3 1 0 -1.925153 0.144157 1.264757 4 1 0 -2.226366 -1.966411 0.125176 5 1 0 -1.284428 -1.344753 -1.308206 6 6 0 -0.729065 1.152052 -0.282596 7 1 0 -1.208502 2.089560 -0.019817 8 1 0 -0.688752 1.093249 -1.364440 9 6 0 0.725420 1.154341 0.282621 10 6 0 1.520216 0.001965 -0.277999 11 1 0 1.924673 0.150261 -1.264760 12 1 0 1.201895 2.093364 0.019865 13 1 0 0.685293 1.095385 1.364465 14 6 0 1.690464 -1.152392 0.330437 15 1 0 2.232572 -1.959364 -0.125219 16 1 0 1.288686 -1.340713 1.308183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315948 0.000000 3 H 2.072779 1.076696 0.000000 4 H 1.073642 2.092272 2.417410 0.000000 5 H 1.073721 2.091020 3.040973 1.824360 0.000000 6 C 2.500923 1.507968 2.200176 3.483245 2.755783 7 H 3.296984 2.136353 2.438915 4.184252 3.668816 8 H 2.670598 2.142511 3.056491 3.734265 2.510347 9 C 3.397108 2.526260 3.001765 4.298479 3.579900 10 C 3.410665 3.090858 3.777682 4.251345 3.277347 11 H 3.953041 3.777675 4.606480 4.862443 3.540520 12 H 4.363129 3.445376 3.889420 5.314681 4.445922 13 H 3.684579 2.692730 2.780144 4.403202 4.120344 14 C 3.441336 3.410675 3.953060 4.005786 3.401784 15 H 4.005784 4.251353 4.862459 4.465969 3.761182 16 H 3.401795 3.277367 3.540549 3.761196 3.669662 6 7 8 9 10 6 C 0.000000 7 H 1.085280 0.000000 8 H 1.084191 1.752366 0.000000 9 C 1.560449 2.169368 2.171733 0.000000 10 C 2.526260 3.445376 2.692730 1.507968 0.000000 11 H 3.001759 3.889415 2.780135 2.200176 1.076696 12 H 2.169368 2.410727 2.547759 1.085280 2.136353 13 H 2.171733 2.547760 3.055311 1.084191 2.142511 14 C 3.397115 4.363134 3.684587 2.500923 1.315948 15 H 4.298484 5.314686 4.403208 3.483245 2.092272 16 H 3.579912 4.445931 4.120357 2.755783 2.091020 11 12 13 14 15 11 H 0.000000 12 H 2.438918 0.000000 13 H 3.056492 1.752366 0.000000 14 C 2.072779 3.296981 2.670596 0.000000 15 H 2.417410 4.184250 3.734263 1.073642 0.000000 16 H 3.040973 3.668811 2.510343 1.073721 1.824360 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9058336 2.8368343 2.0349021 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 222.9897499924 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: "lx-chair-ts-hf31g.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) = -231.689505887 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= 1.45D-03 9.10D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.73D-05 7.45D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.26D-07 4.57D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.75D-10 4.26D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.40D-12 2.35D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-14 1.15D-08. 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 -0.002126945 0.000510316 -0.000057322 2 6 -0.000492716 -0.000044305 -0.000175932 3 1 0.000043661 0.000017157 -0.000027165 4 1 -0.000209567 0.000113071 0.000007272 5 1 -0.000278371 0.000026518 0.000017112 6 6 0.000166561 -0.000470891 -0.000444381 7 1 0.000040597 -0.000057108 -0.000118304 8 1 0.000057386 -0.000099222 0.000016245 9 6 -0.000165057 -0.000471391 0.000444356 10 6 0.000492903 -0.000042690 0.000175956 11 1 -0.000043696 0.000017028 0.000027161 12 1 -0.000040417 -0.000057233 0.000118298 13 1 -0.000057071 -0.000099396 -0.000016245 14 6 0.002125263 0.000517021 0.000057322 15 1 0.000209205 0.000113734 -0.000007268 16 1 0.000278264 0.000027391 -0.000017106 ------------------------------------------------------------------- Cartesian Forces: Max 0.002126945 RMS 0.000486509 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 = 0.025013578 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 = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 8.48484 # 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 -1.713903 -1.152778 -0.332379 2 6 0 -1.525796 -0.001688 0.276872 3 1 0 -1.919935 0.148566 1.267573 4 1 0 -2.260318 -1.954829 0.126743 5 1 0 -1.323360 -1.343244 -1.314368 6 6 0 -0.726869 1.145892 -0.287552 7 1 0 -1.205703 2.086589 -0.034990 8 1 0 -0.680015 1.078807 -1.368667 9 6 0 0.723243 1.148174 0.287578 10 6 0 1.525790 0.003136 -0.276873 11 1 0 1.919444 0.154654 -1.267576 12 1 0 1.199105 2.090384 0.035037 13 1 0 0.676602 1.080916 1.368691 14 6 0 1.717541 -1.147363 0.332355 15 1 0 2.266486 -1.947674 -0.126786 16 1 0 1.327611 -1.339081 1.314344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315894 0.000000 3 H 2.072629 1.076760 0.000000 4 H 1.073615 2.092085 2.416945 0.000000 5 H 1.073827 2.091123 3.041023 1.824480 0.000000 6 C 2.502024 1.507912 2.199201 3.483902 2.757888 7 H 3.292446 2.135560 2.441871 4.179883 3.662568 8 H 2.668855 2.142571 3.058188 3.733170 2.506625 9 C 3.408578 2.525961 2.990987 4.307683 3.600275 10 C 3.440178 3.101424 3.778821 4.281488 3.317648 11 H 3.973057 3.778814 4.600853 4.885125 3.572347 12 H 4.374781 3.443884 3.875334 5.323510 4.469175 13 H 3.687483 2.686011 2.760707 4.402689 4.132215 14 C 3.495240 3.440187 3.973072 4.064189 3.463690 15 H 4.064188 4.281496 4.885139 4.533903 3.829188 16 H 3.463699 3.317665 3.572372 3.829200 3.733335 6 7 8 9 10 6 C 0.000000 7 H 1.085348 0.000000 8 H 1.084207 1.752332 0.000000 9 C 1.560002 2.169218 2.171887 0.000000 10 C 2.525961 3.443884 2.686011 1.507912 0.000000 11 H 2.990982 3.875330 2.760700 2.199200 1.076760 12 H 2.169218 2.405830 2.554362 1.085348 2.135560 13 H 2.171887 2.554362 3.055084 1.084206 2.142571 14 C 3.408584 4.374785 3.687490 2.502025 1.315894 15 H 4.307688 5.323514 4.402695 3.483902 2.092085 16 H 3.600285 4.469183 4.132226 2.757888 2.091123 11 12 13 14 15 11 H 0.000000 12 H 2.441873 0.000000 13 H 3.058189 1.752332 0.000000 14 C 2.072629 3.292444 2.668853 0.000000 15 H 2.416945 4.179881 3.733168 1.073615 0.000000 16 H 3.041023 3.662564 2.506622 1.073827 1.824480 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9390487 2.7877819 2.0168483 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 222.6399378024 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: "lx-chair-ts-hf31g.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) = -231.689824150 A.U. after 9 cycles NFock= 9 Conv=0.93D-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= 1.37D-03 8.66D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.59D-05 7.25D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.20D-07 4.64D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.37D-10 4.30D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.15D-12 2.21D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.27D-14 1.15D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001774097 0.000494142 -0.000090514 2 6 -0.000400121 -0.000110295 -0.000148829 3 1 0.000045070 -0.000002316 -0.000030229 4 1 -0.000172024 0.000096875 0.000000149 5 1 -0.000241626 0.000039512 0.000020712 6 6 0.000120417 -0.000395117 -0.000323888 7 1 0.000033289 -0.000049628 -0.000087063 8 1 0.000040245 -0.000076916 0.000016715 9 6 -0.000119155 -0.000395476 0.000323867 10 6 0.000400506 -0.000108979 0.000148844 11 1 -0.000045046 -0.000002449 0.000030223 12 1 -0.000033132 -0.000049730 0.000087058 13 1 -0.000040000 -0.000077037 -0.000016715 14 6 0.001772481 0.000499728 0.000090517 15 1 0.000171713 0.000097419 -0.000000145 16 1 0.000241482 0.000040268 -0.000020703 ------------------------------------------------------------------- Cartesian Forces: Max 0.001774097 RMS 0.000407783 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 = 0.029735662 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 = 0.31429 NET REACTION COORDINATE UP TO THIS POINT = 8.79912 # 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 -1.741123 -1.147306 -0.335256 2 6 0 -1.530962 -0.001165 0.276008 3 1 0 -1.913265 0.150805 1.271146 4 1 0 -2.293788 -1.943313 0.126829 5 1 0 -1.363516 -1.339628 -1.322043 6 6 0 -0.724982 1.139778 -0.291690 7 1 0 -1.203030 2.083265 -0.047907 8 1 0 -0.672766 1.065522 -1.372105 9 6 0 0.721376 1.142054 0.291715 10 6 0 1.530955 0.003676 -0.276009 11 1 0 1.912769 0.156872 -1.271147 12 1 0 1.196442 2.087052 0.047954 13 1 0 0.669395 1.067610 1.372128 14 6 0 1.744743 -1.141806 0.335232 15 1 0 2.299920 -1.936053 -0.126871 16 1 0 1.367753 -1.335339 1.322018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315846 0.000000 3 H 2.072500 1.076825 0.000000 4 H 1.073587 2.091912 2.416524 0.000000 5 H 1.073928 2.091241 3.041093 1.824574 0.000000 6 C 2.503037 1.507858 2.198304 3.484502 2.759856 7 H 3.287659 2.134785 2.445145 4.175358 3.655868 8 H 2.667031 2.142568 3.059791 3.731971 2.502877 9 C 3.420258 2.525911 2.980469 4.317163 3.620737 10 C 3.469116 3.111284 3.778623 4.310650 3.358068 11 H 3.990952 3.778618 4.593673 4.905124 3.602242 12 H 4.386024 3.442586 3.862063 5.332145 4.491371 13 H 3.692101 2.680547 2.742419 4.404189 4.145610 14 C 3.549766 3.469123 3.990965 4.122569 3.528026 15 H 4.122568 4.310656 4.905135 4.600714 3.899349 16 H 3.528034 3.358081 3.602262 3.899358 3.801435 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 1.559589 2.168999 2.172046 0.000000 10 C 2.525911 3.442586 2.680547 1.507858 0.000000 11 H 2.980465 3.862060 2.742413 2.198304 1.076825 12 H 2.168999 2.401389 2.560084 1.085416 2.134785 13 H 2.172046 2.560084 3.054867 1.084222 2.142568 14 C 3.420263 4.386028 3.692106 2.503037 1.315846 15 H 4.317167 5.332148 4.404194 3.484502 2.091912 16 H 3.620745 4.491378 4.145618 2.759856 2.091241 11 12 13 14 15 11 H 0.000000 12 H 2.445147 0.000000 13 H 3.059792 1.752278 0.000000 14 C 2.072499 3.287657 2.667029 0.000000 15 H 2.416524 4.175356 3.731970 1.073587 0.000000 16 H 3.041093 3.655865 2.502874 1.073928 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): 4.9737786 2.7396336 1.9990428 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 222.2966857591 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: "lx-chair-ts-hf31g.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) = -231.690088630 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= 1.29D-03 8.58D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.45D-05 6.99D-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= 7.94D-10 4.28D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.87D-12 2.08D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.20D-14 1.15D-08. InvSVY: IOpt=1 It= 1 EMax= 2.22D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001459281 0.000482725 -0.000119935 2 6 -0.000316458 -0.000175480 -0.000124426 3 1 0.000047784 -0.000021539 -0.000036246 4 1 -0.000139895 0.000080366 -0.000005280 5 1 -0.000210110 0.000052835 0.000027598 6 6 0.000080239 -0.000324938 -0.000218082 7 1 0.000024925 -0.000040350 -0.000059025 8 1 0.000025821 -0.000056721 0.000014096 9 6 -0.000079202 -0.000325174 0.000218065 10 6 0.000317039 -0.000174433 0.000124434 11 1 -0.000047702 -0.000021681 0.000036237 12 1 -0.000024797 -0.000040426 0.000059021 13 1 -0.000025641 -0.000056798 -0.000014096 14 6 0.001457715 0.000487313 0.000119942 15 1 0.000139638 0.000080808 0.000005282 16 1 0.000209926 0.000053492 -0.000027586 ------------------------------------------------------------------- Cartesian Forces: Max 0.001459281 RMS 0.000339759 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 = 0.036956347 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 = 0.31423 NET REACTION COORDINATE UP TO THIS POINT = 9.11336 # 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 -1.768352 -1.141249 -0.339328 2 6 0 -1.535492 -0.001461 0.275494 3 1 0 -1.904582 0.150228 1.275724 4 1 0 -2.326434 -1.932068 0.125081 5 1 0 -1.405086 -1.333374 -1.331633 6 6 0 -0.723489 1.133827 -0.294814 7 1 0 -1.200655 2.079603 -0.057956 8 1 0 -0.667356 1.053847 -1.374643 9 6 0 0.719902 1.136100 0.294839 10 6 0 1.535486 0.003395 -0.275495 11 1 0 1.904089 0.156269 -1.275724 12 1 0 1.194079 2.083383 0.058002 13 1 0 0.664022 1.055918 1.374666 14 6 0 1.771953 -1.135663 0.339304 15 1 0 2.332529 -1.924704 -0.125124 16 1 0 1.409301 -1.328954 1.331607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315806 0.000000 3 H 2.072405 1.076892 0.000000 4 H 1.073557 2.091759 2.416173 0.000000 5 H 1.074031 2.091376 3.041197 1.824645 0.000000 6 C 2.503935 1.507806 2.197508 3.485033 2.761639 7 H 3.282581 2.134041 2.448817 4.170657 3.648624 8 H 2.665055 2.142496 3.061323 3.730603 2.498984 9 C 3.432185 2.526107 2.970184 4.326965 3.641330 10 C 3.497089 3.120019 3.776494 4.338306 3.398432 11 H 4.005898 3.776490 4.584310 4.921456 3.629436 12 H 4.396831 3.441574 3.849888 5.340632 4.512314 13 H 3.698887 2.676582 2.725397 4.408213 4.161007 14 C 3.604765 3.497095 4.005908 4.180541 3.595093 15 H 4.180540 4.338311 4.921465 4.665682 3.971788 16 H 3.595099 3.398443 3.629452 3.971796 3.874744 6 7 8 9 10 6 C 0.000000 7 H 1.085487 0.000000 8 H 1.084240 1.752212 0.000000 9 C 1.559189 2.168687 2.172192 0.000000 10 C 2.526107 3.441574 2.676582 1.507806 0.000000 11 H 2.970180 3.849885 2.725392 2.197507 1.076892 12 H 2.168687 2.397543 2.564636 1.085487 2.134041 13 H 2.172192 2.564636 3.054713 1.084240 2.142495 14 C 3.432188 4.396834 3.698891 2.503935 1.315806 15 H 4.326968 5.340635 4.408217 3.485033 2.091759 16 H 3.641336 4.512319 4.161014 2.761639 2.091376 11 12 13 14 15 11 H 0.000000 12 H 2.448819 0.000000 13 H 3.061324 1.752212 0.000000 14 C 2.072405 3.282579 2.665054 0.000000 15 H 2.416173 4.170656 3.730602 1.073557 0.000000 16 H 3.041197 3.648621 2.498982 1.074031 1.824645 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0097607 2.6927198 1.9816532 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 221.9626530472 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: "lx-chair-ts-hf31g.chk" B after Tr= 0.000000 0.000068 0.000000 Rot= 1.000000 0.000000 -0.000144 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) = -231.690307228 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= 4.11D-02 3.36D-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= 1.21D-03 8.63D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.32D-05 6.67D-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= 7.46D-10 4.20D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.58D-12 2.18D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.13D-14 1.12D-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 -0.001182618 0.000477494 -0.000142924 2 6 -0.000243830 -0.000239465 -0.000104560 3 1 0.000052367 -0.000040742 -0.000048190 4 1 -0.000113224 0.000063732 -0.000008820 5 1 -0.000184654 0.000066947 0.000040980 6 6 0.000047421 -0.000261260 -0.000129865 7 1 0.000016307 -0.000030141 -0.000035074 8 1 0.000014393 -0.000039102 0.000009587 9 6 -0.000046587 -0.000261395 0.000129852 10 6 0.000244605 -0.000238652 0.000104562 11 1 -0.000052227 -0.000040899 0.000048178 12 1 -0.000016211 -0.000030191 0.000035072 13 1 -0.000014269 -0.000039144 -0.000009587 14 6 0.001181080 0.000481205 0.000142933 15 1 0.000113020 0.000064090 0.000008822 16 1 0.000184428 0.000067523 -0.000040965 ------------------------------------------------------------------- Cartesian Forces: Max 0.001182618 RMS 0.000283595 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 = 0.049321315 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 = 0.31415 NET REACTION COORDINATE UP TO THIS POINT = 9.42751 # 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 -1.795358 -1.134576 -0.344773 2 6 0 -1.539111 -0.002766 0.275397 3 1 0 -1.893295 0.146179 1.281492 4 1 0 -2.357750 -1.921352 0.121231 5 1 0 -1.448125 -1.323975 -1.343438 6 6 0 -0.722464 1.128192 -0.296752 7 1 0 -1.198770 2.075644 -0.064549 8 1 0 -0.664094 1.044274 -1.376190 9 6 0 0.718895 1.130461 0.296777 10 6 0 1.539110 0.002101 -0.275398 11 1 0 1.892817 0.152185 -1.281491 12 1 0 1.192206 2.079418 0.064595 13 1 0 0.660791 1.046335 1.376213 14 6 0 1.798936 -1.128904 0.344749 15 1 0 2.363811 -1.913889 -0.121273 16 1 0 1.452308 -1.319420 1.343412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315776 0.000000 3 H 2.072356 1.076967 0.000000 4 H 1.073527 2.091627 2.415907 0.000000 5 H 1.074140 2.091530 3.041346 1.824701 0.000000 6 C 2.504700 1.507758 2.196827 3.485482 2.763197 7 H 3.277186 2.133350 2.452963 4.165780 3.640762 8 H 2.662886 2.142355 3.062806 3.729031 2.494870 9 C 3.444335 2.526510 2.960069 4.337064 3.662040 10 C 3.523567 3.127115 3.771746 4.363772 3.438424 11 H 4.016943 3.771743 4.572041 4.933002 3.653050 12 H 4.407139 3.440934 3.839084 5.348977 4.531775 13 H 3.708211 2.674318 2.709724 4.415170 4.178803 14 C 3.659839 3.523572 4.016951 4.237449 3.664892 15 H 4.237448 4.363776 4.933009 4.727790 4.046299 16 H 3.664897 3.438433 3.653063 4.046305 3.953693 6 7 8 9 10 6 C 0.000000 7 H 1.085565 0.000000 8 H 1.084267 1.752143 0.000000 9 C 1.558781 2.168263 2.172304 0.000000 10 C 2.526510 3.440934 2.674318 1.507758 0.000000 11 H 2.960067 3.839082 2.709720 2.196827 1.076967 12 H 2.168263 2.394464 2.567729 1.085565 2.133350 13 H 2.172304 2.567730 3.054676 1.084267 2.142355 14 C 3.444338 4.407141 3.708214 2.504700 1.315776 15 H 4.337066 5.348979 4.415173 3.485482 2.091627 16 H 3.662045 4.531779 4.178808 2.763197 2.091530 11 12 13 14 15 11 H 0.000000 12 H 2.452964 0.000000 13 H 3.062806 1.752143 0.000000 14 C 2.072356 3.277185 2.662885 0.000000 15 H 2.415907 4.165778 3.729030 1.073527 0.000000 16 H 3.041346 3.640759 2.494869 1.074140 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): 5.0465512 2.6475764 1.9649304 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 221.6424147413 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: "lx-chair-ts-hf31g.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) = -231.690488287 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= 4.07D-02 3.41D-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= 1.12D-03 8.68D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.19D-05 6.32D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.95D-08 4.49D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.96D-10 4.08D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.27D-12 2.31D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.05D-14 1.09D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000945225 0.000478526 -0.000158275 2 6 -0.000185711 -0.000300560 -0.000089991 3 1 0.000058943 -0.000059800 -0.000069157 4 1 -0.000091863 0.000047664 -0.000011044 5 1 -0.000165738 0.000081968 0.000064067 6 6 0.000022393 -0.000204963 -0.000060347 7 1 0.000008603 -0.000020453 -0.000015841 8 1 0.000005791 -0.000024438 0.000005122 9 6 -0.000021739 -0.000205022 0.000060337 10 6 0.000186672 -0.000299935 0.000089988 11 1 -0.000058744 -0.000059979 0.000069143 12 1 -0.000008539 -0.000020479 0.000015839 13 1 -0.000005714 -0.000024454 -0.000005121 14 6 0.000943693 0.000481487 0.000158285 15 1 0.000091710 0.000047954 0.000011046 16 1 0.000165467 0.000082486 -0.000064050 ------------------------------------------------------------------- Cartesian Forces: Max 0.000945225 RMS 0.000240562 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 = 0.070609870 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 = 0.31407 NET REACTION COORDINATE UP TO THIS POINT = 9.74158 # 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 -1.821805 -1.127310 -0.351635 2 6 0 -1.541581 -0.005217 0.275731 3 1 0 -1.879002 0.138184 1.288458 4 1 0 -2.387181 -1.911426 0.115176 5 1 0 -1.492431 -1.311117 -1.357494 6 6 0 -0.721954 1.123026 -0.297400 7 1 0 -1.197537 2.071449 -0.067274 8 1 0 -0.663160 1.037222 -1.376704 9 6 0 0.718401 1.125295 0.297424 10 6 0 1.541588 -0.000341 -0.275731 11 1 0 1.878551 0.144147 -1.288456 12 1 0 1.190986 2.075220 0.067319 13 1 0 0.659879 1.039281 1.376726 14 6 0 1.825360 -1.121556 0.351611 15 1 0 2.393210 -1.903871 -0.115217 16 1 0 1.496572 -1.306423 1.357467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315753 0.000000 3 H 2.072354 1.077048 0.000000 4 H 1.073499 2.091519 2.415728 0.000000 5 H 1.074255 2.091701 3.041541 1.824748 0.000000 6 C 2.505320 1.507713 2.196273 3.485843 2.764505 7 H 3.271488 2.132735 2.457623 4.160749 3.632269 8 H 2.660531 2.142158 3.064249 3.727262 2.490533 9 C 3.456611 2.527063 2.950091 4.347359 3.682748 10 C 3.547991 3.132103 3.763816 4.386375 3.477588 11 H 4.023291 3.763814 4.556284 4.938829 3.672340 12 H 4.416858 3.440723 3.829897 5.357137 4.549516 13 H 3.720229 2.673872 2.695492 4.425240 4.199139 14 C 3.714351 3.547994 4.023297 4.292470 3.736939 15 H 4.292470 4.386378 4.938835 4.785946 4.122235 16 H 3.736942 3.477594 3.672349 4.122239 4.037966 6 7 8 9 10 6 C 0.000000 7 H 1.085653 0.000000 8 H 1.084304 1.752082 0.000000 9 C 1.558347 2.167725 2.172365 0.000000 10 C 2.527063 3.440723 2.673872 1.507713 0.000000 11 H 2.950089 3.829895 2.695490 2.196273 1.077048 12 H 2.167725 2.392315 2.569143 1.085653 2.132735 13 H 2.172366 2.569144 3.054801 1.084304 2.142158 14 C 3.456613 4.416859 3.720231 2.505320 1.315753 15 H 4.347361 5.357138 4.425242 3.485843 2.091519 16 H 3.682752 4.549519 4.199142 2.764505 2.091701 11 12 13 14 15 11 H 0.000000 12 H 2.457624 0.000000 13 H 3.064250 1.752082 0.000000 14 C 2.072354 3.271487 2.660531 0.000000 15 H 2.415728 4.160748 3.727261 1.073499 0.000000 16 H 3.041541 3.632268 2.490532 1.074255 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): 5.0835929 2.6048370 1.9491507 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 221.3414548144 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: "lx-chair-ts-hf31g.chk" B after Tr= 0.000000 0.000148 0.000000 Rot= 1.000000 0.000000 -0.000207 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) = -231.690640153 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= 1.03D-03 8.72D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.07D-05 5.93D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.27D-08 4.31D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.44D-10 3.90D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.96D-12 2.38D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.66D-15 1.07D-08. 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 -0.000748310 0.000483334 -0.000166336 2 6 -0.000144404 -0.000354834 -0.000080267 3 1 0.000067032 -0.000077801 -0.000100343 4 1 -0.000075082 0.000033394 -0.000013069 5 1 -0.000153013 0.000097137 0.000097886 6 6 0.000004547 -0.000156626 -0.000009223 7 1 0.000003195 -0.000013265 -0.000001716 8 1 -0.000000524 -0.000013003 0.000003077 9 6 -0.000004047 -0.000156632 0.000009217 10 6 0.000145531 -0.000354344 0.000080261 11 1 -0.000066777 -0.000078007 0.000100327 12 1 -0.000003153 -0.000013274 0.000001715 13 1 0.000000565 -0.000012999 -0.000003078 14 6 0.000746770 0.000485673 0.000166347 15 1 0.000074975 0.000033631 0.000013070 16 1 0.000152696 0.000097615 -0.000097868 ------------------------------------------------------------------- Cartesian Forces: Max 0.000748310 RMS 0.000211087 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 = 0.000000195 at pt 95 Maximum DWI gradient std dev = 0.103593325 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 = 0.31403 NET REACTION COORDINATE UP TO THIS POINT = 10.05560 # 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 -1.847367 -1.119530 -0.359768 2 6 0 -1.542786 -0.008835 0.276432 3 1 0 -1.861672 0.126163 1.296383 4 1 0 -2.414318 -1.902464 0.107059 5 1 0 -1.537572 -1.294823 -1.373463 6 6 0 -0.721948 1.118435 -0.296780 7 1 0 -1.197029 2.067088 -0.066097 8 1 0 -0.664498 1.032870 -1.376225 9 6 0 0.718410 1.120704 0.296804 10 6 0 1.542805 -0.003955 -0.276433 11 1 0 1.861261 0.132071 -1.296382 12 1 0 1.190492 2.070858 0.066142 13 1 0 0.661230 1.034934 1.376247 14 6 0 1.850896 -1.113695 0.359744 15 1 0 2.420319 -1.894823 -0.107100 16 1 0 1.541660 -1.289986 1.373436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315737 0.000000 3 H 2.072388 1.077132 0.000000 4 H 1.073474 2.091431 2.415623 0.000000 5 H 1.074373 2.091876 3.041762 1.824789 0.000000 6 C 2.505798 1.507676 2.195847 3.486120 2.765557 7 H 3.265535 2.132213 2.462782 4.155612 3.623205 8 H 2.658043 2.141919 3.065645 3.725344 2.486046 9 C 3.468854 2.527703 2.940254 4.357698 3.703244 10 C 3.569975 3.134734 3.752486 4.405704 3.515472 11 H 4.024633 3.752484 4.536816 4.938578 3.687009 12 H 4.425897 3.440953 3.822439 5.365036 4.565370 13 H 3.734773 2.675208 2.682775 4.438259 4.221778 14 C 3.767609 3.569977 4.024637 4.344889 3.810319 15 H 4.344889 4.405706 4.938582 4.839384 4.198640 16 H 3.810322 3.515476 3.687016 4.198643 4.126396 6 7 8 9 10 6 C 0.000000 7 H 1.085752 0.000000 8 H 1.084354 1.752036 0.000000 9 C 1.557876 2.167083 2.172366 0.000000 10 C 2.527703 3.440953 2.675208 1.507676 0.000000 11 H 2.940253 3.822438 2.682773 2.195847 1.077132 12 H 2.167083 2.391184 2.568818 1.085752 2.132213 13 H 2.172366 2.568818 3.055104 1.084354 2.141919 14 C 3.468855 4.425898 3.734774 2.505798 1.315737 15 H 4.357699 5.365037 4.438261 3.486120 2.091431 16 H 3.703247 4.565372 4.221780 2.765557 2.091876 11 12 13 14 15 11 H 0.000000 12 H 2.462782 0.000000 13 H 3.065646 1.752036 0.000000 14 C 2.072388 3.265534 2.658043 0.000000 15 H 2.415623 4.155612 3.725344 1.073474 0.000000 16 H 3.041762 3.623204 2.486045 1.074373 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): 5.1204158 2.5650029 1.9345136 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 221.0642832876 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: "lx-chair-ts-hf31g.chk" B after Tr= 0.000000 0.000188 0.000000 Rot= 1.000000 0.000000 -0.000237 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) = -231.690770436 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 3.47D-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= 9.42D-04 8.76D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.60D-06 5.52D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.60D-08 4.19D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.93D-10 3.70D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.66D-12 2.41D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.82D-15 1.02D-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 -0.000591702 0.000487537 -0.000168455 2 6 -0.000119063 -0.000397312 -0.000074216 3 1 0.000075268 -0.000093033 -0.000139028 4 1 -0.000061766 0.000022254 -0.000015886 5 1 -0.000144849 0.000110648 0.000139291 6 6 -0.000007525 -0.000116501 0.000025251 7 1 0.000000974 -0.000010144 0.000007380 8 1 -0.000005215 -0.000004804 0.000005075 9 6 0.000007896 -0.000116471 -0.000025255 10 6 0.000120321 -0.000396909 0.000074208 11 1 -0.000074968 -0.000093267 0.000139012 12 1 -0.000000942 -0.000010146 -0.000007381 13 1 0.000005230 -0.000004786 -0.000005076 14 6 0.000590154 0.000489384 0.000168467 15 1 0.000061695 0.000022449 0.000015887 16 1 0.000144492 0.000111102 -0.000139274 ------------------------------------------------------------------- Cartesian Forces: Max 0.000591702 RMS 0.000193545 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 = 0.000000234 at pt 15 Maximum DWI gradient std dev = 0.146753726 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 = 0.31406 NET REACTION COORDINATE UP TO THIS POINT = 10.36966 # 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 -1.871861 -1.111338 -0.368868 2 6 0 -1.542785 -0.013518 0.277371 3 1 0 -1.841657 0.110470 1.304835 4 1 0 -2.439082 -1.894473 0.097246 5 1 0 -1.583062 -1.275459 -1.390717 6 6 0 -0.722377 1.114427 -0.295056 7 1 0 -1.197200 2.062612 -0.061428 8 1 0 -0.667800 1.031059 -1.374883 9 6 0 0.718851 1.116697 0.295080 10 6 0 1.542819 -0.008637 -0.277371 11 1 0 1.841297 0.116316 -1.304833 12 1 0 1.190677 2.066383 0.061473 13 1 0 0.664539 1.033134 1.374905 14 6 0 1.875364 -1.105426 0.368844 15 1 0 2.445056 -1.886755 -0.097287 16 1 0 1.587086 -1.270479 1.390690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315723 0.000000 3 H 2.072440 1.077210 0.000000 4 H 1.073453 2.091360 2.415571 0.000000 5 H 1.074484 2.092041 3.041985 1.824824 0.000000 6 C 2.506151 1.507648 2.195534 3.486324 2.766370 7 H 3.259394 2.131790 2.468372 4.150418 3.613670 8 H 2.655503 2.141654 3.066971 3.723351 2.481527 9 C 3.480914 2.528378 2.930581 4.367932 3.723322 10 C 3.589479 3.135078 3.737947 4.421793 3.551831 11 H 4.021282 3.737945 4.513818 4.932620 3.697383 12 H 4.434213 3.441571 3.816621 5.372598 4.579343 13 H 3.751377 2.678122 2.671561 4.453735 4.246172 14 C 3.819156 3.589481 4.021285 4.394406 3.884028 15 H 4.394406 4.421794 4.932623 4.888016 4.274620 16 H 3.884030 3.551834 3.697388 4.274622 4.217355 6 7 8 9 10 6 C 0.000000 7 H 1.085861 0.000000 8 H 1.084414 1.752007 0.000000 9 C 1.557371 2.166358 2.172306 0.000000 10 C 2.528378 3.441571 2.678122 1.507648 0.000000 11 H 2.930580 3.816620 2.671560 2.195534 1.077210 12 H 2.166358 2.391041 2.566895 1.085861 2.131790 13 H 2.172306 2.566896 3.055563 1.084414 2.141654 14 C 3.480915 4.434214 3.751378 2.506151 1.315723 15 H 4.367932 5.372599 4.453736 3.486324 2.091360 16 H 3.723323 4.579345 4.246173 2.766370 2.092041 11 12 13 14 15 11 H 0.000000 12 H 2.468373 0.000000 13 H 3.066971 1.752007 0.000000 14 C 2.072440 3.259393 2.655503 0.000000 15 H 2.415571 4.150418 3.723351 1.073453 0.000000 16 H 3.041984 3.613669 2.481527 1.074484 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): 5.1568697 2.5282154 1.9210499 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 220.8125787135 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: "lx-chair-ts-hf31g.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) = -231.690885264 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 3.48D-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= 8.56D-04 8.80D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.60D-06 5.09D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.97D-08 4.15D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.43D-10 3.48D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.39D-12 2.39D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.01D-15 9.52D-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 -0.000472286 0.000487673 -0.000165996 2 6 -0.000106038 -0.000425155 -0.000070878 3 1 0.000081772 -0.000103871 -0.000179266 4 1 -0.000051008 0.000014833 -0.000019622 5 1 -0.000138771 0.000120547 0.000181891 6 6 -0.000015419 -0.000084632 0.000046196 7 1 0.000001652 -0.000011052 0.000012228 8 1 -0.000008738 0.000000534 0.000010707 9 6 0.000015689 -0.000084578 -0.000046199 10 6 0.000107381 -0.000424799 0.000070869 11 1 -0.000081439 -0.000104128 0.000179252 12 1 -0.000001617 -0.000011057 -0.000012229 13 1 0.000008737 0.000000562 -0.000010707 14 6 0.000470741 0.000489146 0.000166008 15 1 0.000050960 0.000014994 0.000019622 16 1 0.000138384 0.000120984 -0.000181875 ------------------------------------------------------------------- Cartesian Forces: Max 0.000489146 RMS 0.000184292 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 = 0.000000313 at pt 17 Maximum DWI gradient std dev = 0.193932911 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 = 0.31414 NET REACTION COORDINATE UP TO THIS POINT = 10.68380 # 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 -1.895311 -1.102821 -0.378580 2 6 0 -1.541766 -0.019080 0.278386 3 1 0 -1.819519 0.091733 1.313323 4 1 0 -2.461726 -1.887311 0.086194 5 1 0 -1.628549 -1.253568 -1.408551 6 6 0 -0.723134 1.110920 -0.292478 7 1 0 -1.197916 2.058040 -0.053967 8 1 0 -0.672614 1.031369 -1.372855 9 6 0 0.719619 1.113193 0.292502 10 6 0 1.541818 -0.014203 -0.278387 11 1 0 1.819218 0.097509 -1.313322 12 1 0 1.191407 2.061813 0.054012 13 1 0 0.669352 1.033459 1.372877 14 6 0 1.898786 -1.096835 0.378556 15 1 0 2.467678 -1.879521 -0.086234 16 1 0 1.632504 -1.248446 1.408524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315710 0.000000 3 H 2.072496 1.077274 0.000000 4 H 1.073436 2.091303 2.415552 0.000000 5 H 1.074582 2.092187 3.042187 1.824849 0.000000 6 C 2.506404 1.507629 2.195314 3.486472 2.766984 7 H 3.253118 2.131459 2.474316 4.145196 3.603760 8 H 2.652987 2.141370 3.068202 3.721349 2.477100 9 C 3.492696 2.529053 2.921075 4.377961 3.742864 10 C 3.606797 3.133451 3.720665 4.435067 3.586715 11 H 4.014008 3.720665 4.487728 4.921853 3.704264 12 H 4.441832 3.442484 3.812185 5.379777 4.591622 13 H 3.769454 2.682311 2.661742 4.471029 4.271672 14 C 3.868910 3.606798 4.014010 4.441216 3.957323 15 H 4.441215 4.435068 4.921855 4.932425 4.349645 16 H 3.957325 3.586717 3.704268 4.349646 4.309338 6 7 8 9 10 6 C 0.000000 7 H 1.085975 0.000000 8 H 1.084479 1.751987 0.000000 9 C 1.556837 2.165576 2.172193 0.000000 10 C 2.529053 3.442484 2.682311 1.507629 0.000000 11 H 2.921075 3.812185 2.661741 2.195314 1.077274 12 H 2.165576 2.391765 2.563657 1.085975 2.131459 13 H 2.172193 2.563657 3.056129 1.084479 2.141370 14 C 3.492697 4.441832 3.769455 2.506404 1.315710 15 H 4.377962 5.379777 4.471029 3.486472 2.091303 16 H 3.742865 4.591623 4.271673 2.766984 2.092187 11 12 13 14 15 11 H 0.000000 12 H 2.474316 0.000000 13 H 3.068202 1.751987 0.000000 14 C 2.072496 3.253117 2.652987 0.000000 15 H 2.415552 4.145196 3.721349 1.073436 0.000000 16 H 3.042187 3.603760 2.477100 1.074582 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): 5.1931850 2.4942260 1.9086209 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 220.5848138679 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: "lx-chair-ts-hf31g.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) = -231.690988998 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= 7.74D-04 8.83D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.71D-06 4.86D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.38D-08 4.10D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.97D-10 3.24D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.13D-12 2.35D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.24D-15 9.32D-09. 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 -0.000383739 0.000483234 -0.000159896 2 6 -0.000101057 -0.000439558 -0.000069836 3 1 0.000085168 -0.000109802 -0.000215530 4 1 -0.000042381 0.000010639 -0.000023620 5 1 -0.000132648 0.000125945 0.000219949 6 6 -0.000020393 -0.000060628 0.000057390 7 1 0.000004001 -0.000014452 0.000014087 8 1 -0.000011275 0.000003669 0.000017969 9 6 0.000020587 -0.000060560 -0.000057392 10 6 0.000102445 -0.000439223 0.000069826 11 1 -0.000084818 -0.000110072 0.000215518 12 1 -0.000003955 -0.000014464 -0.000014088 13 1 0.000011263 0.000003705 -0.000017969 14 6 0.000382210 0.000484430 0.000159908 15 1 0.000042347 0.000010773 0.000023620 16 1 0.000132246 0.000126365 -0.000219936 ------------------------------------------------------------------- Cartesian Forces: Max 0.000484430 RMS 0.000179462 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 = 0.000000368 at pt 21 Maximum DWI gradient std dev = 0.238504543 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 = 0.31423 NET REACTION COORDINATE UP TO THIS POINT = 10.99803 # 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 -1.917878 -1.094033 -0.388593 2 6 0 -1.539967 -0.025330 0.279333 3 1 0 -1.795828 0.070612 1.321425 4 1 0 -2.482688 -1.880756 0.074322 5 1 0 -1.673869 -1.229684 -1.426360 6 6 0 -0.724112 1.107790 -0.289300 7 1 0 -1.199018 2.053361 -0.044458 8 1 0 -0.678479 1.033296 -1.370320 9 6 0 0.720608 1.110066 0.289323 10 6 0 1.540039 -0.020458 -0.279333 11 1 0 1.795595 0.076314 -1.321424 12 1 0 1.192524 2.057138 0.044503 13 1 0 0.675211 1.035405 1.370342 14 6 0 1.921326 -1.087976 0.388569 15 1 0 2.488619 -1.872900 -0.074362 16 1 0 1.677748 -1.224419 1.426334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315700 0.000000 3 H 2.072548 1.077324 0.000000 4 H 1.073421 2.091258 2.415550 0.000000 5 H 1.074664 2.092316 3.042362 1.824864 0.000000 6 C 2.506583 1.507621 2.195164 3.486576 2.767441 7 H 3.246733 2.131207 2.480547 4.139951 3.593539 8 H 2.650552 2.141075 3.069319 3.719389 2.472857 9 C 3.504173 2.529708 2.911726 4.387749 3.761851 10 C 3.622387 3.130266 3.701180 4.446134 3.620373 11 H 4.003720 3.701179 4.459036 4.907335 3.708615 12 H 4.448826 3.443592 3.808814 5.386565 4.602483 13 H 3.788465 2.687466 2.653159 4.489542 4.297714 14 C 3.917079 3.622388 4.003721 4.485821 4.029824 15 H 4.485821 4.446135 4.907336 4.973536 4.423565 16 H 4.029824 3.620375 3.708617 4.423566 4.401276 6 7 8 9 10 6 C 0.000000 7 H 1.086088 0.000000 8 H 1.084544 1.751971 0.000000 9 C 1.556286 2.164758 2.172039 0.000000 10 C 2.529708 3.443592 2.687466 1.507621 0.000000 11 H 2.911726 3.808814 2.653158 2.195164 1.077324 12 H 2.164758 2.393199 2.559419 1.086088 2.131207 13 H 2.172039 2.559419 3.056748 1.084544 2.141075 14 C 3.504174 4.448826 3.788466 2.506583 1.315700 15 H 4.387750 5.386565 4.489542 3.486576 2.091258 16 H 3.761852 4.602483 4.297715 2.767441 2.092316 11 12 13 14 15 11 H 0.000000 12 H 2.480547 0.000000 13 H 3.069319 1.751971 0.000000 14 C 2.072548 3.246733 2.650552 0.000000 15 H 2.415550 4.139951 3.719389 1.073421 0.000000 16 H 3.042362 3.593539 2.472857 1.074664 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): 5.2298360 2.4625653 1.8969970 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 220.3774616300 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= 9.65D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "lx-chair-ts-hf31g.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) = -231.691084443 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= 7.37D-04 8.86D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.93D-06 4.87D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.83D-08 4.05D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.54D-10 3.01D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.90D-12 2.28D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.52D-15 9.14D-09. 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 -0.000318095 0.000475710 -0.000150825 2 6 -0.000100904 -0.000444229 -0.000070865 3 1 0.000085144 -0.000111443 -0.000245278 4 1 -0.000035659 0.000008635 -0.000027150 5 1 -0.000125402 0.000127197 0.000250963 6 6 -0.000023295 -0.000043401 0.000062239 7 1 0.000006780 -0.000018594 0.000014159 8 1 -0.000012910 0.000005296 0.000024916 9 6 0.000023433 -0.000043325 -0.000062240 10 6 0.000102306 -0.000443899 0.000070855 11 1 -0.000084790 -0.000111714 0.000245268 12 1 -0.000006721 -0.000018615 -0.000014160 13 1 0.000012893 0.000005337 -0.000024916 14 6 0.000316591 0.000476703 0.000150836 15 1 0.000035632 0.000008748 0.000027150 16 1 0.000124997 0.000127595 -0.000250952 ------------------------------------------------------------------- Cartesian Forces: Max 0.000476703 RMS 0.000176455 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 = 0.000000413 at pt 23 Maximum DWI gradient std dev = 0.277158433 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 = 0.31429 NET REACTION COORDINATE UP TO THIS POINT = 11.31232 # 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 -1.939771 -1.085000 -0.398677 2 6 0 -1.537603 -0.032107 0.280097 3 1 0 -1.771061 0.047662 1.328827 4 1 0 -2.502418 -1.874591 0.061948 5 1 0 -1.718981 -1.204233 -1.443705 6 6 0 -0.725225 1.104910 -0.285732 7 1 0 -1.200368 2.048553 -0.033531 8 1 0 -0.685020 1.036388 -1.367424 9 6 0 0.721730 1.107190 0.285755 10 6 0 1.537697 -0.027242 -0.280097 11 1 0 1.770901 0.053287 -1.328826 12 1 0 1.193889 2.052335 0.033575 13 1 0 0.681742 1.038518 1.367447 14 6 0 1.943190 -1.078873 0.398654 15 1 0 2.508329 -1.866673 -0.061989 16 1 0 1.722778 -1.198826 1.443680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315696 0.000000 3 H 2.072597 1.077358 0.000000 4 H 1.073407 2.091220 2.415558 0.000000 5 H 1.074732 2.092432 3.042514 1.824869 0.000000 6 C 2.506708 1.507623 2.195073 3.486649 2.767779 7 H 3.240247 2.131018 2.487021 4.134672 3.583039 8 H 2.648237 2.140772 3.070315 3.717505 2.468862 9 C 3.515357 2.530339 2.902517 4.397299 3.780315 10 C 3.636715 3.125910 3.679963 4.455583 3.653114 11 H 3.991235 3.679963 4.428166 4.890013 3.711311 12 H 4.455282 3.444811 3.806221 5.392981 4.612202 13 H 3.807998 2.693336 2.645662 4.508814 4.323885 14 C 3.963983 3.636715 3.991236 4.528793 4.101402 15 H 4.528793 4.455584 4.890013 5.012287 4.496456 16 H 4.101403 3.653115 3.711313 4.496457 4.492519 6 7 8 9 10 6 C 0.000000 7 H 1.086199 0.000000 8 H 1.084606 1.751951 0.000000 9 C 1.555726 2.163925 2.171857 0.000000 10 C 2.530339 3.444811 2.693336 1.507623 0.000000 11 H 2.902517 3.806221 2.645662 2.195073 1.077358 12 H 2.163925 2.395201 2.554457 1.086199 2.131018 13 H 2.171857 2.554457 3.057378 1.084606 2.140772 14 C 3.515357 4.455282 3.807998 2.506708 1.315696 15 H 4.397299 5.392981 4.508814 3.486649 2.091220 16 H 3.780316 4.612203 4.323885 2.767779 2.092432 11 12 13 14 15 11 H 0.000000 12 H 2.487022 0.000000 13 H 3.070315 1.751951 0.000000 14 C 2.072597 3.240247 2.648237 0.000000 15 H 2.415558 4.134671 3.717505 1.073407 0.000000 16 H 3.042514 3.583039 2.468862 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): 5.2673575 2.4327359 1.8859426 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 220.1865429110 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: "lx-chair-ts-hf31g.chk" B after Tr= 0.000000 0.000286 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) = -231.691173248 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= 7.35D-04 8.87D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.24D-06 4.88D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.33D-08 3.99D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.15D-10 2.84D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.69D-12 2.19D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.85D-15 8.83D-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 -0.000267715 0.000466626 -0.000139328 2 6 -0.000103682 -0.000442798 -0.000073613 3 1 0.000082144 -0.000109835 -0.000268585 4 1 -0.000030529 0.000007874 -0.000029841 5 1 -0.000116783 0.000125221 0.000275158 6 6 -0.000024714 -0.000031379 0.000063178 7 1 0.000009282 -0.000022403 0.000013268 8 1 -0.000013768 0.000005958 0.000030568 9 6 0.000024814 -0.000031299 -0.000063179 10 6 0.000105080 -0.000442463 0.000073602 11 1 -0.000081795 -0.000110098 0.000268577 12 1 -0.000009211 -0.000022432 -0.000013268 13 1 0.000013749 0.000006003 -0.000030568 14 6 0.000266240 0.000467461 0.000139338 15 1 0.000030504 0.000007970 0.000029841 16 1 0.000116385 0.000125593 -0.000275149 ------------------------------------------------------------------- Cartesian Forces: Max 0.000467461 RMS 0.000173976 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 = 0.000000449 at pt 23 Maximum DWI gradient std dev = 0.309961295 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 = 0.31432 NET REACTION COORDINATE UP TO THIS POINT = 11.62664 # 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 -1.961175 -1.075730 -0.408679 2 6 0 -1.534849 -0.039292 0.280599 3 1 0 -1.745574 0.023294 1.335315 4 1 0 -2.521295 -1.868636 0.049293 5 1 0 -1.763894 -1.177520 -1.460291 6 6 0 -0.726410 1.102180 -0.281928 7 1 0 -1.201863 2.043594 -0.021656 8 1 0 -0.691961 1.040296 -1.364278 9 6 0 0.722924 1.104463 0.281952 10 6 0 1.534965 -0.034436 -0.280600 11 1 0 1.745491 0.028838 -1.335315 12 1 0 1.195400 2.047381 0.021700 13 1 0 0.688670 1.042448 1.364300 14 6 0 1.964564 -1.069537 0.408656 15 1 0 2.527187 -1.860659 -0.049333 16 1 0 1.767606 -1.171972 1.460265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315699 0.000000 3 H 2.072645 1.077381 0.000000 4 H 1.073393 2.091191 2.415574 0.000000 5 H 1.074787 2.092539 3.042648 1.824867 0.000000 6 C 2.506791 1.507636 2.195032 3.486699 2.768021 7 H 3.233655 2.130880 2.493713 4.129344 3.572271 8 H 2.646062 2.140465 3.071189 3.715715 2.465151 9 C 3.526273 2.530951 2.893438 4.406632 3.798305 10 C 3.650163 3.120693 3.657383 4.463896 3.685211 11 H 3.977197 3.657383 4.395433 4.870628 3.713045 12 H 4.461280 3.446083 3.804187 5.399053 4.621007 13 H 3.827769 2.699742 2.639140 4.528525 4.349901 14 C 4.009926 3.650164 3.977198 4.570628 4.172052 15 H 4.570628 4.463896 4.870628 5.049452 4.568463 16 H 4.172053 3.685211 3.713045 4.568464 4.582703 6 7 8 9 10 6 C 0.000000 7 H 1.086305 0.000000 8 H 1.084664 1.751925 0.000000 9 C 1.555164 2.163088 2.171656 0.000000 10 C 2.530951 3.446083 2.699742 1.507636 0.000000 11 H 2.893438 3.804187 2.639140 2.195032 1.077381 12 H 2.163088 2.397659 2.548977 1.086305 2.130880 13 H 2.171656 2.548978 3.057987 1.084664 2.140465 14 C 3.526273 4.461280 3.827769 2.506791 1.315699 15 H 4.406632 5.399053 4.528525 3.486699 2.091191 16 H 3.798305 4.621007 4.349902 2.768021 2.092539 11 12 13 14 15 11 H 0.000000 12 H 2.493713 0.000000 13 H 3.071189 1.751925 0.000000 14 C 2.072645 3.233655 2.646062 0.000000 15 H 2.415574 4.129344 3.715715 1.073393 0.000000 16 H 3.042648 3.572271 2.465151 1.074787 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): 5.3062314 2.4043206 1.8752614 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 220.0085770991 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= 9.43D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "lx-chair-ts-hf31g.chk" B after Tr= 0.000000 0.000298 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=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) = -231.691256263 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= 7.34D-04 8.88D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.63D-06 4.89D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.86D-08 4.12D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.79D-10 2.85D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.51D-12 2.09D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.23D-15 8.40D-09. 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 -0.000226360 0.000456636 -0.000125780 2 6 -0.000108427 -0.000437591 -0.000077584 3 1 0.000076821 -0.000105883 -0.000286653 4 1 -0.000026574 0.000007731 -0.000031638 5 1 -0.000106881 0.000120880 0.000293897 6 6 -0.000025065 -0.000022965 0.000061665 7 1 0.000011281 -0.000025481 0.000011855 8 1 -0.000014005 0.000006012 0.000034760 9 6 0.000025138 -0.000022884 -0.000061666 10 6 0.000109809 -0.000437243 0.000077574 11 1 -0.000076485 -0.000106130 0.000286647 12 1 -0.000011200 -0.000025516 -0.000011855 13 1 0.000013986 0.000006057 -0.000034759 14 6 0.000224916 0.000457343 0.000125791 15 1 0.000026549 0.000007814 0.000031638 16 1 0.000106498 0.000121222 -0.000293890 ------------------------------------------------------------------- Cartesian Forces: Max 0.000457343 RMS 0.000171465 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 = 0.338722368 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 = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 11.94097 # 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 -1.982234 -1.066227 -0.418497 2 6 0 -1.531831 -0.046801 0.280786 3 1 0 -1.719626 -0.002200 1.340748 4 1 0 -2.539604 -1.862759 0.036497 5 1 0 -1.808624 -1.149755 -1.475924 6 6 0 -0.727625 1.099521 -0.277998 7 1 0 -1.203432 2.038464 -0.009164 8 1 0 -0.699112 1.044769 -1.360958 9 6 0 0.724147 1.101808 0.278022 10 6 0 1.531971 -0.041955 -0.280787 11 1 0 1.719624 0.003262 -1.340748 12 1 0 1.196985 2.042256 0.009208 13 1 0 0.695807 1.046943 1.360980 14 6 0 1.985593 -1.059968 0.418475 15 1 0 2.545477 -1.854725 -0.036537 16 1 0 1.812248 -1.144066 1.475899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315709 0.000000 3 H 2.072694 1.077393 0.000000 4 H 1.073380 2.091169 2.415598 0.000000 5 H 1.074834 2.092642 3.042769 1.824862 0.000000 6 C 2.506840 1.507661 2.195039 3.486729 2.768182 7 H 3.226948 2.130786 2.500606 4.123952 3.561233 8 H 2.644038 2.140156 3.071939 3.714029 2.461742 9 C 3.536950 2.531550 2.884484 4.415774 3.815860 10 C 3.663022 3.114846 3.633709 4.471434 3.716874 11 H 3.962084 3.633709 4.361066 4.849729 3.714332 12 H 4.466882 3.447369 3.802555 5.404812 4.629065 13 H 3.847588 2.706560 2.633520 4.548462 4.375578 14 C 4.055146 3.663023 3.962084 4.611701 4.241803 15 H 4.611701 4.471434 4.849729 5.085612 4.639721 16 H 4.241803 3.716874 3.714332 4.639722 4.671617 6 7 8 9 10 6 C 0.000000 7 H 1.086406 0.000000 8 H 1.084718 1.751889 0.000000 9 C 1.554607 2.162258 2.171444 0.000000 10 C 2.531550 3.447369 2.706560 1.507661 0.000000 11 H 2.884484 3.802555 2.633520 2.195039 1.077393 12 H 2.162258 2.400491 2.543132 1.086406 2.130786 13 H 2.171444 2.543132 3.058553 1.084718 2.140156 14 C 3.536950 4.466882 3.847588 2.506840 1.315709 15 H 4.415775 5.404812 4.548462 3.486729 2.091169 16 H 3.815861 4.629065 4.375578 2.768182 2.092642 11 12 13 14 15 11 H 0.000000 12 H 2.500606 0.000000 13 H 3.071939 1.751889 0.000000 14 C 2.072694 3.226948 2.644038 0.000000 15 H 2.415598 4.123952 3.714029 1.073380 0.000000 16 H 3.042769 3.561233 2.461742 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): 5.3468523 2.3770063 1.8648063 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 219.8408497129 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: "lx-chair-ts-hf31g.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) = -231.691333747 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= 7.32D-04 8.88D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.81D-06 4.90D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.44D-08 4.08D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.46D-10 2.85D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.35D-12 1.98D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.67D-15 8.05D-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 -0.000189340 0.000445610 -0.000110339 2 6 -0.000114718 -0.000429666 -0.000082252 3 1 0.000069715 -0.000100174 -0.000300753 4 1 -0.000023377 0.000007853 -0.000032621 5 1 -0.000095809 0.000114750 0.000308588 6 6 -0.000024618 -0.000016842 0.000058434 7 1 0.000012791 -0.000027786 0.000010108 8 1 -0.000013756 0.000005657 0.000037677 9 6 0.000024672 -0.000016763 -0.000058434 10 6 0.000116074 -0.000429301 0.000082242 11 1 -0.000069397 -0.000100400 0.000300748 12 1 -0.000012703 -0.000027826 -0.000010108 13 1 0.000013738 0.000005702 -0.000037677 14 6 0.000187931 0.000446201 0.000110350 15 1 0.000023352 0.000007926 0.000032621 16 1 0.000095445 0.000115058 -0.000308584 ------------------------------------------------------------------- Cartesian Forces: Max 0.000446201 RMS 0.000168659 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 = 0.000000450 at pt 46 Maximum DWI gradient std dev = 0.365977990 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 = 0.31434 NET REACTION COORDINATE UP TO THIS POINT = 12.25531 # 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 -2.003053 -1.056492 -0.428065 2 6 0 -1.528647 -0.054574 0.280622 3 1 0 -1.693414 -0.028609 1.345029 4 1 0 -2.557555 -1.856863 0.023656 5 1 0 -1.853182 -1.121090 -1.490476 6 6 0 -0.728840 1.096876 -0.274015 7 1 0 -1.205025 2.033148 0.003710 8 1 0 -0.706340 1.049623 -1.357519 9 6 0 0.725371 1.099168 0.274039 10 6 0 1.528812 -0.049738 -0.280624 11 1 0 1.693496 -0.023229 -1.345030 12 1 0 1.198595 2.036946 -0.003666 13 1 0 0.703020 1.051820 1.357542 14 6 0 2.006382 -1.050166 0.428042 15 1 0 2.563410 -1.848771 -0.023695 16 1 0 1.856715 -1.115261 1.490452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315727 0.000000 3 H 2.072747 1.077397 0.000000 4 H 1.073367 2.091155 2.415632 0.000000 5 H 1.074873 2.092742 3.042882 1.824855 0.000000 6 C 2.506859 1.507698 2.195091 3.486744 2.768266 7 H 3.220117 2.130726 2.507689 4.118485 3.549918 8 H 2.642171 2.139848 3.072567 3.712452 2.458642 9 C 3.547410 2.532145 2.875660 4.424750 3.833014 10 C 3.675509 3.108548 3.609146 4.478469 3.748256 11 H 3.946256 3.609146 4.325229 4.827727 3.715559 12 H 4.472138 3.448641 3.801212 5.410282 4.636501 13 H 3.867325 2.713706 2.628760 4.568483 4.400785 14 C 4.099821 3.675509 3.946256 4.652291 4.310682 15 H 4.652291 4.478469 4.827727 5.121190 4.710334 16 H 4.310682 3.748256 3.715560 4.710334 4.759129 6 7 8 9 10 6 C 0.000000 7 H 1.086503 0.000000 8 H 1.084767 1.751842 0.000000 9 C 1.554058 2.161440 2.171228 0.000000 10 C 2.532145 3.448641 2.713706 1.507698 0.000000 11 H 2.875660 3.801212 2.628760 2.195091 1.077397 12 H 2.161440 2.403635 2.537026 1.086503 2.130726 13 H 2.171228 2.537026 3.059061 1.084767 2.139848 14 C 3.547410 4.472138 3.867325 2.506859 1.315727 15 H 4.424750 5.410282 4.568483 3.486744 2.091155 16 H 3.833014 4.636501 4.400786 2.768266 2.092742 11 12 13 14 15 11 H 0.000000 12 H 2.507689 0.000000 13 H 3.072567 1.751842 0.000000 14 C 2.072747 3.220117 2.642171 0.000000 15 H 2.415632 4.118485 3.712452 1.073367 0.000000 16 H 3.042882 3.549918 2.458642 1.074873 1.824855 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3895398 2.3505644 1.8544695 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 219.6812920312 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: "lx-chair-ts-hf31g.chk" B after Tr= -0.000001 0.000316 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) = -231.691405494 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= 7.31D-04 8.87D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.22D-06 4.90D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.04D-08 3.82D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.16D-10 2.84D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.20D-12 1.86D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.16D-15 7.88D-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 -0.000153235 0.000432979 -0.000092963 2 6 -0.000122426 -0.000419257 -0.000087131 3 1 0.000061169 -0.000093018 -0.000311785 4 1 -0.000020594 0.000008045 -0.000032866 5 1 -0.000083601 0.000107133 0.000320248 6 6 -0.000023526 -0.000012045 0.000053770 7 1 0.000013893 -0.000029376 0.000008083 8 1 -0.000013110 0.000004999 0.000039552 9 6 0.000023565 -0.000011970 -0.000053770 10 6 0.000123750 -0.000418868 0.000087122 11 1 -0.000060874 -0.000093217 0.000311781 12 1 -0.000013801 -0.000029419 -0.000008084 13 1 0.000013094 0.000005042 -0.000039552 14 6 0.000151866 0.000433457 0.000092973 15 1 0.000020568 0.000008110 0.000032867 16 1 0.000083262 0.000107404 -0.000320245 ------------------------------------------------------------------- Cartesian Forces: Max 0.000433457 RMS 0.000165406 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 = 0.394446190 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 = 0.31434 NET REACTION COORDINATE UP TO THIS POINT = 12.56964 # 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 -2.023716 -1.046523 -0.437335 2 6 0 -1.525376 -0.062563 0.280083 3 1 0 -1.667102 -0.055764 1.348091 4 1 0 -2.575315 -1.850869 0.010836 5 1 0 -1.897566 -1.091643 -1.503859 6 6 0 -0.730036 1.094201 -0.270038 7 1 0 -1.206607 2.027635 0.016785 8 1 0 -0.713544 1.054717 -1.354005 9 6 0 0.726575 1.096496 0.270062 10 6 0 1.525566 -0.057737 -0.280084 11 1 0 1.667270 -0.050467 -1.348093 12 1 0 1.200194 2.031438 -0.016741 13 1 0 0.710208 1.056937 1.354028 14 6 0 2.027013 -1.040132 0.437313 15 1 0 2.581151 -1.842722 -0.010875 16 1 0 1.901006 -1.085674 1.503836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315753 0.000000 3 H 2.072806 1.077392 0.000000 4 H 1.073356 2.091149 2.415679 0.000000 5 H 1.074906 2.092840 3.042989 1.824848 0.000000 6 C 2.506849 1.507748 2.195189 3.486744 2.768276 7 H 3.213150 2.130697 2.514952 4.112929 3.538315 8 H 2.640462 2.139540 3.073071 3.710985 2.455855 9 C 3.557674 2.532747 2.866975 4.433581 3.849788 10 C 3.687795 3.101945 3.583866 4.485219 3.779474 11 H 3.930010 3.583866 4.288062 4.804962 3.717037 12 H 4.477090 3.449881 3.800075 5.415491 4.643412 13 H 3.886884 2.721117 2.624832 4.588482 4.425427 14 C 4.144086 3.687795 3.930010 4.692611 4.378712 15 H 4.692611 4.485219 4.804962 5.156519 4.780380 16 H 4.378712 3.779474 3.717037 4.780380 4.845144 6 7 8 9 10 6 C 0.000000 7 H 1.086594 0.000000 8 H 1.084811 1.751783 0.000000 9 C 1.553522 2.160639 2.171010 0.000000 10 C 2.532747 3.449881 2.721117 1.507748 0.000000 11 H 2.866975 3.800075 2.624832 2.195189 1.077392 12 H 2.160639 2.407038 2.530742 1.086594 2.130697 13 H 2.171010 2.530742 3.059497 1.084811 2.139540 14 C 3.557674 4.477090 3.886884 2.506849 1.315753 15 H 4.433581 5.415491 4.588482 3.486744 2.091149 16 H 3.849788 4.643412 4.425427 2.768276 2.092840 11 12 13 14 15 11 H 0.000000 12 H 2.514952 0.000000 13 H 3.073071 1.751783 0.000000 14 C 2.072806 3.213150 2.640462 0.000000 15 H 2.415679 4.112929 3.710985 1.073356 0.000000 16 H 3.042989 3.538315 2.455855 1.074906 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): 5.4345684 2.3248191 1.8441676 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 219.5282314506 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: "lx-chair-ts-hf31g.chk" B after Tr= -0.000001 0.000323 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) = -231.691470915 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= 7.29D-04 8.85D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.65D-06 4.90D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.69D-08 3.76D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.89D-10 2.80D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.07D-12 1.73D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.71D-15 7.66D-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 -0.000115535 0.000418006 -0.000073484 2 6 -0.000131563 -0.000406167 -0.000091802 3 1 0.000051365 -0.000084549 -0.000320186 4 1 -0.000017962 0.000008180 -0.000032394 5 1 -0.000070223 0.000098148 0.000329408 6 6 -0.000021860 -0.000007903 0.000047724 7 1 0.000014650 -0.000030283 0.000005785 8 1 -0.000012112 0.000004090 0.000040532 9 6 0.000021885 -0.000007833 -0.000047724 10 6 0.000132845 -0.000405750 0.000091793 11 1 -0.000051098 -0.000084717 0.000320183 12 1 -0.000014554 -0.000030329 -0.000005786 13 1 0.000012099 0.000004129 -0.000040532 14 6 0.000114213 0.000418367 0.000073493 15 1 0.000017936 0.000008236 0.000032395 16 1 0.000069912 0.000098376 -0.000329405 ------------------------------------------------------------------- Cartesian Forces: Max 0.000418367 RMS 0.000161606 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 = 0.427260231 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 = 0.31434 NET REACTION COORDINATE UP TO THIS POINT = 12.88398 # 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 -2.044293 -1.036321 -0.446269 2 6 0 -1.522094 -0.070726 0.279149 3 1 0 -1.640847 -0.083515 1.349888 4 1 0 -2.593035 -1.844709 -0.001905 5 1 0 -1.941768 -1.061519 -1.516006 6 6 0 -0.731196 1.091453 -0.266117 7 1 0 -1.208150 2.021916 0.029900 8 1 0 -0.720637 1.059923 -1.350459 9 6 0 0.727743 1.093753 0.266140 10 6 0 1.522310 -0.065911 -0.279151 11 1 0 1.641103 -0.078301 -1.349890 12 1 0 1.201755 2.025724 -0.029857 13 1 0 0.717285 1.062166 1.350481 14 6 0 2.047557 -1.029866 0.446247 15 1 0 2.598851 -1.836506 0.001865 16 1 0 1.945112 -1.055411 1.515984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315787 0.000000 3 H 2.072869 1.077380 0.000000 4 H 1.073344 2.091152 2.415741 0.000000 5 H 1.074935 2.092936 3.043090 1.824839 0.000000 6 C 2.506811 1.507812 2.195334 3.486732 2.768212 7 H 3.206038 2.130689 2.522387 4.107274 3.526413 8 H 2.638913 2.139234 3.073452 3.709630 2.453382 9 C 3.567761 2.533367 2.858442 4.442293 3.866204 10 C 3.700038 3.095177 3.558039 4.491887 3.810628 11 H 3.913626 3.558039 4.249709 4.781755 3.719042 12 H 4.481779 3.451078 3.799075 5.420466 4.649886 13 H 3.906183 2.728739 2.621711 4.608371 4.449421 14 C 4.188062 3.700038 3.913626 4.732853 4.445914 15 H 4.732853 4.491887 4.781755 5.191893 4.849923 16 H 4.445914 3.810628 3.719042 4.849923 4.929588 6 7 8 9 10 6 C 0.000000 7 H 1.086679 0.000000 8 H 1.084851 1.751710 0.000000 9 C 1.552999 2.159856 2.170793 0.000000 10 C 2.533367 3.451078 2.728739 1.507812 0.000000 11 H 2.858442 3.799075 2.621711 2.195334 1.077380 12 H 2.159856 2.410648 2.524352 1.086679 2.130689 13 H 2.170793 2.524352 3.059853 1.084851 2.139234 14 C 3.567762 4.481779 3.906183 2.506811 1.315787 15 H 4.442293 5.420466 4.608371 3.486732 2.091152 16 H 3.866204 4.649886 4.449421 2.768212 2.092936 11 12 13 14 15 11 H 0.000000 12 H 2.522387 0.000000 13 H 3.073452 1.751710 0.000000 14 C 2.072869 3.206038 2.638913 0.000000 15 H 2.415741 4.107274 3.709630 1.073344 0.000000 16 H 3.043090 3.526413 2.453382 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): 5.4822001 2.2996175 1.8338285 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 219.3801381443 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: "lx-chair-ts-hf31g.chk" B after Tr= -0.000001 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) = -231.691529096 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= 7.29D-04 8.82D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.10D-06 4.89D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.36D-08 3.70D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.65D-10 2.76D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.17D-12 1.64D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.65D-15 7.40D-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 -0.000074348 0.000399938 -0.000051700 2 6 -0.000142148 -0.000390044 -0.000095905 3 1 0.000040402 -0.000074825 -0.000325952 4 1 -0.000015290 0.000008153 -0.000031161 5 1 -0.000055612 0.000087825 0.000336143 6 6 -0.000019648 -0.000003948 0.000040264 7 1 0.000015080 -0.000030478 0.000003219 8 1 -0.000010783 0.000002965 0.000040652 9 6 0.000019661 -0.000003886 -0.000040264 10 6 0.000143380 -0.000389594 0.000095896 11 1 -0.000040165 -0.000074959 0.000325950 12 1 -0.000014984 -0.000030525 -0.000003220 13 1 0.000010773 0.000003000 -0.000040651 14 6 0.000073084 0.000400169 0.000051709 15 1 0.000015264 0.000008200 0.000031161 16 1 0.000055334 0.000088008 -0.000336141 ------------------------------------------------------------------- Cartesian Forces: Max 0.000400169 RMS 0.000157215 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 = 0.468479989 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 = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 13.19831 # 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 -2.064859 -1.025885 -0.454831 2 6 0 -1.518882 -0.079019 0.277805 3 1 0 -1.614825 -0.111701 1.350387 4 1 0 -2.610871 -1.838305 -0.014502 5 1 0 -1.985771 -1.030831 -1.526864 6 6 0 -0.732301 1.088589 -0.262305 7 1 0 -1.209625 2.015985 0.042887 8 1 0 -0.727524 1.065107 -1.346928 9 6 0 0.728858 1.090892 0.262329 10 6 0 1.519125 -0.074213 -0.277807 11 1 0 1.615170 -0.106569 -1.350389 12 1 0 1.203249 2.019798 -0.042843 13 1 0 0.724155 1.067371 1.346951 14 6 0 2.068091 -1.019365 0.454809 15 1 0 2.616667 -1.830046 0.014462 16 1 0 1.989019 -1.024584 1.526842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315827 0.000000 3 H 2.072938 1.077360 0.000000 4 H 1.073334 2.091165 2.415821 0.000000 5 H 1.074958 2.093027 3.043185 1.824830 0.000000 6 C 2.506746 1.507892 2.195523 3.486709 2.768075 7 H 3.198769 2.130697 2.529979 4.101504 3.514201 8 H 2.637527 2.138932 3.073709 3.708390 2.451228 9 C 3.577697 2.534022 2.850078 4.450912 3.882284 10 C 3.712406 3.088400 3.531863 4.498690 3.841817 11 H 3.897407 3.531863 4.210354 4.758458 3.721852 12 H 4.486251 3.452223 3.798147 5.425244 4.656019 13 H 3.925142 2.736512 2.619360 4.628056 4.472691 14 C 4.231875 3.712406 3.897407 4.773217 4.512311 15 H 4.773217 4.498690 4.758458 5.227625 4.919031 16 H 4.512311 3.841817 3.721852 4.919031 5.012396 6 7 8 9 10 6 C 0.000000 7 H 1.086759 0.000000 8 H 1.084887 1.751621 0.000000 9 C 1.552492 2.159090 2.170580 0.000000 10 C 2.534022 3.452223 2.736512 1.507892 0.000000 11 H 2.850078 3.798147 2.619360 2.195523 1.077360 12 H 2.159090 2.414399 2.517927 1.086759 2.130697 13 H 2.170580 2.517927 3.060124 1.084887 2.138932 14 C 3.577697 4.486251 3.925142 2.506746 1.315827 15 H 4.450912 5.425244 4.628056 3.486709 2.091165 16 H 3.882284 4.656019 4.472691 2.768075 2.093027 11 12 13 14 15 11 H 0.000000 12 H 2.529979 0.000000 13 H 3.073709 1.751621 0.000000 14 C 2.072938 3.198769 2.637527 0.000000 15 H 2.415821 4.101504 3.708390 1.073334 0.000000 16 H 3.043185 3.514201 2.451228 1.074958 1.824830 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.5327166 2.2748041 1.8233785 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 219.2353965087 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: "lx-chair-ts-hf31g.chk" B after Tr= -0.000001 0.000335 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) = -231.691578858 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 8.78D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.56D-06 4.88D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.45D-08 3.64D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.52D-10 2.70D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.27D-12 1.63D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.77D-15 7.33D-09. 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 -0.000028185 0.000378069 -0.000027448 2 6 -0.000154085 -0.000370537 -0.000099134 3 1 0.000028366 -0.000063915 -0.000328661 4 1 -0.000012426 0.000007847 -0.000029066 5 1 -0.000039732 0.000076189 0.000340092 6 6 -0.000016917 0.000000177 0.000031404 7 1 0.000015149 -0.000029849 0.000000431 8 1 -0.000009133 0.000001676 0.000039835 9 6 0.000016917 0.000000231 -0.000031403 10 6 0.000155255 -0.000370050 0.000099126 11 1 -0.000028164 -0.000064011 0.000328659 12 1 -0.000015054 -0.000029896 -0.000000431 13 1 0.000009127 0.000001705 -0.000039835 14 6 0.000026990 0.000378155 0.000027457 15 1 0.000012401 0.000007885 0.000029066 16 1 0.000039491 0.000076322 -0.000340090 ------------------------------------------------------------------- Cartesian Forces: Max 0.000378155 RMS 0.000152265 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 = 0.524360994 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 = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 13.51264 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001433 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 -0.00122 0.31439 3 -0.00464 0.62866 4 -0.00963 0.94292 5 -0.01550 1.25717 6 -0.02165 1.57140 7 -0.02765 1.88560 8 -0.03323 2.19975 9 -0.03821 2.51380 10 -0.04254 2.82774 11 -0.04628 3.14167 12 -0.04954 3.45572 13 -0.05239 3.76991 14 -0.05490 4.08417 15 -0.05712 4.39848 16 -0.05907 4.71279 17 -0.06079 5.02712 18 -0.06230 5.34145 19 -0.06363 5.65577 20 -0.06480 5.97010 21 -0.06583 6.28442 22 -0.06674 6.59876 23 -0.06753 6.91310 24 -0.06823 7.22745 25 -0.06883 7.54181 26 -0.06936 7.85616 27 -0.06980 8.17051 28 -0.07018 8.48484 29 -0.07050 8.79912 30 -0.07077 9.11336 31 -0.07098 9.42751 32 -0.07117 9.74158 33 -0.07132 10.05560 34 -0.07145 10.36966 35 -0.07156 10.68380 36 -0.07167 10.99803 37 -0.07176 11.31232 38 -0.07185 11.62664 39 -0.07193 11.94097 40 -0.07201 12.25531 41 -0.07208 12.56964 42 -0.07215 12.88398 43 -0.07221 13.19831 44 -0.07226 13.51264 -------------------------------------------------------------------------- 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 -2.064859 -1.025885 -0.454831 2 6 0 -1.518882 -0.079019 0.277805 3 1 0 -1.614825 -0.111701 1.350387 4 1 0 -2.610871 -1.838305 -0.014502 5 1 0 -1.985771 -1.030831 -1.526864 6 6 0 -0.732301 1.088589 -0.262305 7 1 0 -1.209625 2.015985 0.042887 8 1 0 -0.727524 1.065107 -1.346928 9 6 0 0.728858 1.090892 0.262329 10 6 0 1.519125 -0.074213 -0.277807 11 1 0 1.615170 -0.106569 -1.350389 12 1 0 1.203249 2.019798 -0.042843 13 1 0 0.724155 1.067371 1.346951 14 6 0 2.068091 -1.019365 0.454809 15 1 0 2.616667 -1.830046 0.014462 16 1 0 1.989019 -1.024584 1.526842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315827 0.000000 3 H 2.072938 1.077360 0.000000 4 H 1.073334 2.091165 2.415821 0.000000 5 H 1.074958 2.093027 3.043185 1.824830 0.000000 6 C 2.506746 1.507892 2.195523 3.486709 2.768075 7 H 3.198769 2.130697 2.529979 4.101504 3.514201 8 H 2.637527 2.138932 3.073709 3.708390 2.451228 9 C 3.577697 2.534022 2.850078 4.450912 3.882284 10 C 3.712406 3.088400 3.531863 4.498690 3.841817 11 H 3.897407 3.531863 4.210354 4.758458 3.721852 12 H 4.486251 3.452223 3.798147 5.425244 4.656019 13 H 3.925142 2.736512 2.619360 4.628056 4.472691 14 C 4.231875 3.712406 3.897407 4.773217 4.512311 15 H 4.773217 4.498690 4.758458 5.227625 4.919031 16 H 4.512311 3.841817 3.721852 4.919031 5.012396 6 7 8 9 10 6 C 0.000000 7 H 1.086759 0.000000 8 H 1.084887 1.751621 0.000000 9 C 1.552492 2.159090 2.170580 0.000000 10 C 2.534022 3.452223 2.736512 1.507892 0.000000 11 H 2.850078 3.798147 2.619360 2.195523 1.077360 12 H 2.159090 2.414399 2.517927 1.086759 2.130697 13 H 2.170580 2.517927 3.060124 1.084887 2.138932 14 C 3.577697 4.486251 3.925142 2.506746 1.315827 15 H 4.450912 5.425244 4.628056 3.486709 2.091165 16 H 3.882284 4.656019 4.472691 2.768075 2.093027 11 12 13 14 15 11 H 0.000000 12 H 2.529979 0.000000 13 H 3.073709 1.751621 0.000000 14 C 2.072938 3.198769 2.637527 0.000000 15 H 2.415821 4.101504 3.708390 1.073334 0.000000 16 H 3.043185 3.514201 2.451228 1.074958 1.824830 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.5327166 2.2748041 1.8233785 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.16956 -11.16933 -11.16858 -11.16838 -11.15421 Alpha occ. eigenvalues -- -11.15420 -1.09879 -1.04755 -0.97663 -0.86529 Alpha occ. eigenvalues -- -0.75725 -0.75501 -0.64811 -0.63606 -0.60050 Alpha occ. eigenvalues -- -0.59509 -0.55594 -0.51982 -0.50200 -0.47245 Alpha occ. eigenvalues -- -0.46663 -0.36019 -0.35703 Alpha virt. eigenvalues -- 0.19226 0.19375 0.28429 0.28987 0.30611 Alpha virt. eigenvalues -- 0.32733 0.33149 0.35859 0.36338 0.37605 Alpha virt. eigenvalues -- 0.38446 0.38619 0.43687 0.50319 0.52774 Alpha virt. eigenvalues -- 0.59479 0.61904 0.84927 0.89772 0.93256 Alpha virt. eigenvalues -- 0.94328 0.95039 1.01877 1.02722 1.05435 Alpha virt. eigenvalues -- 1.08895 1.09175 1.11825 1.12264 1.14754 Alpha virt. eigenvalues -- 1.19776 1.22826 1.28142 1.30643 1.34600 Alpha virt. eigenvalues -- 1.34964 1.37097 1.40117 1.40354 1.44198 Alpha virt. eigenvalues -- 1.46271 1.48948 1.62490 1.62996 1.66645 Alpha virt. eigenvalues -- 1.71653 1.77846 1.97616 2.18223 2.27659 Alpha virt. eigenvalues -- 2.48300 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.185862 0.548312 -0.040426 0.396277 0.399826 -0.078620 2 C 0.548312 5.267896 0.398271 -0.051179 -0.054759 0.268844 3 H -0.040426 0.398271 0.462423 -0.002170 0.002328 -0.041344 4 H 0.396277 -0.051179 -0.002170 0.467699 -0.021811 0.002621 5 H 0.399826 -0.054759 0.002328 -0.021811 0.471516 -0.002003 6 C -0.078620 0.268844 -0.041344 0.002621 -0.002003 5.459646 7 H 0.000915 -0.048455 -0.000441 -0.000063 0.000067 0.387636 8 H 0.001887 -0.049950 0.002264 0.000054 0.002350 0.391173 9 C 0.000742 -0.091708 -0.000211 -0.000071 -0.000006 0.246645 10 C 0.000818 0.001075 0.000144 0.000007 0.000060 -0.091708 11 H 0.000025 0.000144 0.000013 0.000000 0.000032 -0.000211 12 H -0.000048 0.003914 -0.000032 0.000001 0.000000 -0.044728 13 H 0.000118 -0.001501 0.001932 0.000000 0.000006 -0.041275 14 C -0.000011 0.000818 0.000025 0.000009 0.000002 0.000742 15 H 0.000009 0.000007 0.000000 0.000000 0.000000 -0.000071 16 H 0.000002 0.000060 0.000032 0.000000 0.000000 -0.000006 7 8 9 10 11 12 1 C 0.000915 0.001887 0.000742 0.000818 0.000025 -0.000048 2 C -0.048455 -0.049950 -0.091708 0.001075 0.000144 0.003914 3 H -0.000441 0.002264 -0.000211 0.000144 0.000013 -0.000032 4 H -0.000063 0.000054 -0.000071 0.000007 0.000000 0.000001 5 H 0.000067 0.002350 -0.000006 0.000060 0.000032 0.000000 6 C 0.387636 0.391173 0.246645 -0.091708 -0.000211 -0.044728 7 H 0.504488 -0.023300 -0.044728 0.003914 -0.000032 -0.001539 8 H -0.023300 0.500306 -0.041275 -0.001501 0.001932 -0.000989 9 C -0.044728 -0.041275 5.459646 0.268844 -0.041344 0.387636 10 C 0.003914 -0.001501 0.268844 5.267896 0.398271 -0.048455 11 H -0.000032 0.001932 -0.041344 0.398271 0.462423 -0.000441 12 H -0.001539 -0.000989 0.387636 -0.048455 -0.000441 0.504488 13 H -0.000989 0.002894 0.391173 -0.049950 0.002264 -0.023300 14 C -0.000048 0.000118 -0.078620 0.548312 -0.040426 0.000915 15 H 0.000001 0.000000 0.002621 -0.051179 -0.002170 -0.000063 16 H 0.000000 0.000006 -0.002003 -0.054759 0.002328 0.000067 13 14 15 16 1 C 0.000118 -0.000011 0.000009 0.000002 2 C -0.001501 0.000818 0.000007 0.000060 3 H 0.001932 0.000025 0.000000 0.000032 4 H 0.000000 0.000009 0.000000 0.000000 5 H 0.000006 0.000002 0.000000 0.000000 6 C -0.041275 0.000742 -0.000071 -0.000006 7 H -0.000989 -0.000048 0.000001 0.000000 8 H 0.002894 0.000118 0.000000 0.000006 9 C 0.391173 -0.078620 0.002621 -0.002003 10 C -0.049950 0.548312 -0.051179 -0.054759 11 H 0.002264 -0.040426 -0.002170 0.002328 12 H -0.023300 0.000915 -0.000063 0.000067 13 H 0.500306 0.001887 0.000054 0.002350 14 C 0.001887 5.185862 0.396277 0.399826 15 H 0.000054 0.396277 0.467699 -0.021811 16 H 0.002350 0.399826 -0.021811 0.471516 Mulliken charges: 1 1 C -0.415688 2 C -0.191790 3 H 0.217192 4 H 0.208625 5 H 0.202393 6 C -0.457340 7 H 0.222575 8 H 0.214034 9 C -0.457340 10 C -0.191790 11 H 0.217192 12 H 0.222575 13 H 0.214034 14 C -0.415688 15 H 0.208625 16 H 0.202393 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.004671 2 C 0.025402 6 C -0.020731 9 C -0.020731 10 C 0.025402 14 C -0.004671 APT charges: 1 1 C -0.903152 2 C -0.480145 3 H 0.423347 4 H 0.595984 5 H 0.394916 6 C -0.914512 7 H 0.501430 8 H 0.382132 9 C -0.914512 10 C -0.480145 11 H 0.423347 12 H 0.501430 13 H 0.382132 14 C -0.903152 15 H 0.595984 16 H 0.394916 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.087748 2 C -0.056798 6 C -0.030950 9 C -0.030950 10 C -0.056798 14 C 0.087748 Electronic spatial extent (au): = 723.7020 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0006 Y= 0.3631 Z= 0.0000 Tot= 0.3631 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.9478 YY= -38.1943 ZZ= -36.3209 XY= -0.0059 XZ= -0.5884 YZ= -0.0009 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1268 YY= 0.6267 ZZ= 2.5001 XY= -0.0059 XZ= -0.5884 YZ= -0.0009 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0364 YYY= 0.6044 ZZZ= 0.0000 XYY= -0.0252 XXY= -7.6817 XXZ= 0.0029 XZZ= 0.0018 YZZ= -1.1671 YYZ= -0.0029 XYZ= -0.9347 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -680.1892 YYYY= -258.7930 ZZZZ= -99.8196 XXXY= -0.4497 XXXZ= -38.0082 YYYX= -0.2153 YYYZ= -0.0554 ZZZX= -28.6738 ZZZY= -0.0463 XXYY= -131.7680 XXZZ= -117.7554 YYZZ= -63.0243 XXYZ= -0.0238 YYXZ= -11.5298 ZZXY= -0.0864 N-N= 2.192353965087D+02 E-N=-9.767320778458D+02 KE= 2.312753287459D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 36.613 -0.025 52.554 4.474 0.007 52.013 This type of calculation cannot be archived. THERE'S NOTHING WRONG WITH FOLLOWING A TRAIN OF THOUGHT... AS LONG AS IT ULTIMATELY PULLS INTO THE STATION. Job cpu time: 0 days 0 hours 12 minutes 41.3 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 27 20:13:35 2013.