Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/90955/Gau-12295.inp" -scrdir="/home/scan-user-1/run/90955/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 12296. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 21-Mar-2014 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6753956.cx1b/rwf ----------------------------------------------------------------- # irc=(forward,maxpoints=1000,calcall) hf/3-21g geom=connectivity ----------------------------------------------------------------- 1/10=4,18=10,22=1,38=1,42=1000,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,18=10,22=1,42=1000,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2,140=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,18=10,22=1,42=1000,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.55221 -2.28839 0.24996 C -1.80024 -1.53795 0.63826 H 0.3572 -1.71296 0.54776 H -0.51968 -3.28499 0.75313 C -3.04825 -2.28837 0.24997 H -1.80019 -0.5305 0.14357 H -3.95769 -1.71302 0.54774 H -3.0807 -3.28503 0.75309 C -0.61384 -2.4341 -1.92581 C -1.86526 -3.18864 -2.29477 H 0.29285 -3.02809 -2.19398 H -0.56895 -1.45797 -2.46675 C -3.10971 -2.41349 -1.94561 H -1.8776 -4.1762 -1.76162 H -4.02175 -2.99238 -2.22817 H -3.12981 -1.43678 -2.48702 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 =1000 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 -0.552213 -2.288387 0.249959 2 6 0 -1.800236 -1.537946 0.638260 3 1 0 0.357197 -1.712963 0.547758 4 1 0 -0.519682 -3.284991 0.753128 5 6 0 -3.048246 -2.288371 0.249971 6 1 0 -1.800188 -0.530495 0.143571 7 1 0 -3.957686 -1.713024 0.547740 8 1 0 -3.080703 -3.285026 0.753091 9 6 0 -0.613841 -2.434100 -1.925808 10 6 0 -1.865256 -3.188641 -2.294769 11 1 0 0.292846 -3.028091 -2.193982 12 1 0 -0.568953 -1.457975 -2.466754 13 6 0 -3.109711 -2.413493 -1.945608 14 1 0 -1.877595 -4.176200 -1.761620 15 1 0 -4.021753 -2.992377 -2.228174 16 1 0 -3.129807 -1.436778 -2.487022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507150 0.000000 3 H 1.116613 2.166411 0.000000 4 H 1.116897 2.169144 1.811730 0.000000 5 C 2.496033 1.507128 3.466528 2.764066 0.000000 6 H 2.158458 1.122352 2.493172 3.098146 2.158495 7 H 3.466549 2.166433 4.314882 3.785913 1.116589 8 H 2.764000 2.169118 3.785855 2.561022 1.116917 9 C 2.181512 2.963962 2.753450 2.812398 3.268269 10 C 3.001696 3.366256 3.898318 3.333097 2.947143 11 H 2.689634 3.824019 3.041520 3.067842 4.205115 12 H 2.840844 3.341192 3.163868 3.702440 3.770550 13 C 3.372975 3.026166 4.327479 3.840695 2.200000 14 H 3.060544 3.567323 4.049082 2.993684 2.996802 15 H 4.321395 3.907294 5.340216 4.608502 2.754004 16 H 3.854905 3.397849 4.630914 4.552716 2.867576 6 7 8 9 10 6 H 0.000000 7 H 2.493295 0.000000 8 H 3.098173 1.811756 0.000000 9 C 3.051796 4.221337 3.739784 0.000000 10 C 3.607696 3.825645 3.282690 1.507150 0.000000 11 H 4.010352 5.226228 4.486880 1.116613 2.166411 12 H 3.031494 4.542657 4.473747 1.116897 2.169144 13 C 3.102450 2.725161 2.836087 2.496033 1.507128 14 H 4.114233 3.965748 2.926676 2.158458 1.122352 15 H 4.076933 3.057212 3.139929 3.466549 2.166433 16 H 3.083708 3.157764 3.730518 2.764000 2.169118 11 12 13 14 15 11 H 0.000000 12 H 1.811730 0.000000 13 C 3.466528 2.764066 0.000000 14 H 2.493172 3.098146 2.158495 0.000000 15 H 4.314882 3.785913 1.116589 2.493295 0.000000 16 H 3.785855 2.561022 1.116917 3.098173 1.811756 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2827798 3.2056420 2.1106721 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 216.0956014174 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= 1.61D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723886. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.477818697 A.U. after 15 cycles NFock= 15 Conv=0.51D-08 -V/T= 2.0079 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing 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=4699926. 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= 4.33D-02 8.64D-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= 2.98D-03 1.47D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.98D-05 2.01D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.42D-07 1.03D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.27D-09 9.34D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.19D-11 5.31D-07. 30 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.84D-14 3.12D-08. 2 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.08D-16 2.81D-09. InvSVY: IOpt=1 It= 1 EMax= 3.75D-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 -- -11.20828 -11.20753 -11.20522 -11.20482 -11.18992 Alpha occ. eigenvalues -- -11.18839 -1.05591 -1.01628 -0.92073 -0.87283 Alpha occ. eigenvalues -- -0.74687 -0.74289 -0.61279 -0.60404 -0.56606 Alpha occ. eigenvalues -- -0.53867 -0.49264 -0.49208 -0.47316 -0.47017 Alpha occ. eigenvalues -- -0.46726 -0.35267 -0.29493 Alpha virt. eigenvalues -- 0.06838 0.15555 0.22832 0.27262 0.29019 Alpha virt. eigenvalues -- 0.30401 0.31899 0.32622 0.34932 0.36133 Alpha virt. eigenvalues -- 0.36600 0.37270 0.38381 0.43659 0.46860 Alpha virt. eigenvalues -- 0.47959 0.48724 0.85481 0.88699 0.90606 Alpha virt. eigenvalues -- 0.99396 1.01392 1.01789 1.02646 1.03880 Alpha virt. eigenvalues -- 1.05490 1.07400 1.07572 1.14371 1.17121 Alpha virt. eigenvalues -- 1.22314 1.24455 1.24761 1.28887 1.30115 Alpha virt. eigenvalues -- 1.32667 1.32681 1.34959 1.35340 1.35840 Alpha virt. eigenvalues -- 1.38330 1.41561 1.42912 1.43174 1.51108 Alpha virt. eigenvalues -- 1.72026 1.89989 1.96430 2.24817 2.27538 Alpha virt. eigenvalues -- 2.50297 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.330614 0.379111 0.366322 0.367423 -0.100860 -0.055335 2 C 0.379111 5.360349 -0.045075 -0.050044 0.388187 0.381649 3 H 0.366322 -0.045075 0.509784 -0.032256 0.003871 -0.002679 4 H 0.367423 -0.050044 -0.032256 0.516129 -0.002975 0.003153 5 C -0.100860 0.388187 0.003871 -0.002975 5.331835 -0.054951 6 H -0.055335 0.381649 -0.002679 0.003153 -0.054951 0.525392 7 H 0.003893 -0.044945 -0.000073 -0.000049 0.365829 -0.002680 8 H -0.003009 -0.050652 -0.000046 0.002979 0.367713 0.003146 9 C 0.143092 -0.026759 -0.006836 -0.006253 -0.016324 0.000369 10 C -0.022846 -0.017057 0.000165 -0.000456 -0.027588 -0.000165 11 H -0.008685 0.000188 0.000079 0.000065 0.000143 -0.000013 12 H -0.005365 -0.000412 0.000076 0.000114 0.000196 0.000383 13 C -0.012667 -0.021193 0.000088 0.000147 0.137090 0.000357 14 H 0.000425 -0.000164 -0.000007 0.000419 0.000390 0.000029 15 H 0.000090 0.000140 0.000000 -0.000003 -0.006819 -0.000007 16 H 0.000137 -0.000327 -0.000002 0.000003 -0.004880 0.000328 7 8 9 10 11 12 1 C 0.003893 -0.003009 0.143092 -0.022846 -0.008685 -0.005365 2 C -0.044945 -0.050652 -0.026759 -0.017057 0.000188 -0.000412 3 H -0.000073 -0.000046 -0.006836 0.000165 0.000079 0.000076 4 H -0.000049 0.002979 -0.006253 -0.000456 0.000065 0.000114 5 C 0.365829 0.367713 -0.016324 -0.027588 0.000143 0.000196 6 H -0.002680 0.003146 0.000369 -0.000165 -0.000013 0.000383 7 H 0.511173 -0.032275 0.000133 0.000185 0.000000 -0.000004 8 H -0.032275 0.517499 0.000217 -0.000557 -0.000005 0.000003 9 C 0.000133 0.000217 5.333629 0.383604 0.365695 0.368538 10 C 0.000185 -0.000557 0.383604 5.361095 -0.045108 -0.050509 11 H 0.000000 -0.000005 0.365695 -0.045108 0.512461 -0.032056 12 H -0.000004 0.000003 0.368538 -0.050509 -0.032056 0.515960 13 C -0.007531 -0.005627 -0.100940 0.381797 0.003916 -0.003059 14 H -0.000011 0.000482 -0.055177 0.381771 -0.002634 0.003138 15 H 0.000075 0.000090 0.003883 -0.045117 -0.000074 -0.000044 16 H 0.000060 0.000099 -0.003039 -0.050042 -0.000045 0.002978 13 14 15 16 1 C -0.012667 0.000425 0.000090 0.000137 2 C -0.021193 -0.000164 0.000140 -0.000327 3 H 0.000088 -0.000007 0.000000 -0.000002 4 H 0.000147 0.000419 -0.000003 0.000003 5 C 0.137090 0.000390 -0.006819 -0.004880 6 H 0.000357 0.000029 -0.000007 0.000328 7 H -0.007531 -0.000011 0.000075 0.000060 8 H -0.005627 0.000482 0.000090 0.000099 9 C -0.100940 -0.055177 0.003883 -0.003039 10 C 0.381797 0.381771 -0.045117 -0.050042 11 H 0.003916 -0.002634 -0.000074 -0.000045 12 H -0.003059 0.003138 -0.000044 0.002978 13 C 5.332317 -0.055220 0.365677 0.367745 14 H -0.055220 0.524740 -0.002663 0.003135 15 H 0.365677 -0.002663 0.510287 -0.032470 16 H 0.367745 0.003135 -0.032470 0.514049 Mulliken charges: 1 1 C -0.382342 2 C -0.252995 3 H 0.206590 4 H 0.201606 5 C -0.380856 6 H 0.201025 7 H 0.206221 8 H 0.199943 9 C -0.383834 10 C -0.249172 11 H 0.206073 12 H 0.200063 13 C -0.382898 14 H 0.201349 15 H 0.206956 16 H 0.202271 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.025854 2 C -0.051970 5 C 0.025308 9 C 0.022302 10 C -0.047823 13 C 0.026329 APT charges: 1 1 C -0.668622 2 C 0.036279 3 H 0.175045 4 H 0.595559 5 C -1.303126 6 H 0.159111 7 H 0.499796 8 H 0.591979 9 C -0.916528 10 C -0.198369 11 H 0.588924 12 H 0.334503 13 C -1.557918 14 H 0.388150 15 H 0.936004 16 H 0.339211 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.101983 2 C 0.195390 5 C -0.211351 9 C 0.006900 10 C 0.189781 13 C -0.282703 Electronic spatial extent (au): = 2229.7977 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0138 Y= -0.0248 Z= -0.0443 Tot= 0.0526 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.3589 YY= -38.8918 ZZ= -43.0742 XY= 0.0869 XZ= 0.3334 YZ= -2.8211 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.4161 YY= 0.8832 ZZ= -3.2993 XY= 0.0869 XZ= 0.3334 YZ= -2.8211 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 205.3254 YYY= 275.6885 ZZZ= 107.7270 XYY= 71.1327 XXY= 87.9581 XXZ= 30.3444 XZZ= 78.3532 YZZ= 106.7941 YYZ= 46.3983 XYZ= 4.5989 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1094.5665 YYYY= -1434.8202 ZZZZ= -651.3265 XXXY= -484.1183 XXXZ= -173.3496 YYYX= -505.3758 YYYZ= -334.0999 ZZZX= -201.2166 ZZZY= -330.5079 XXYY= -417.5498 XXZZ= -287.7948 YYZZ= -388.2183 XXYZ= -93.1521 YYXZ= -85.3771 ZZXY= -194.7460 N-N= 2.160956014174D+02 E-N=-9.689536640812D+02 KE= 2.296550728790D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 76.267 0.228 64.972 1.672 18.595 89.733 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.024268222 0.032988110 0.051116770 2 6 -0.002901517 -0.045446434 -0.123792424 3 1 -0.011508784 -0.012994517 -0.023616167 4 1 0.000645327 0.011064801 -0.030578974 5 6 0.018325004 0.036413134 0.055943331 6 1 0.000038540 -0.010696329 0.033301885 7 1 0.011891964 -0.013008197 -0.021570811 8 1 -0.000858937 0.010832845 -0.030975002 9 6 -0.015742139 -0.038141872 -0.051047242 10 6 -0.000919656 0.050765047 0.121464231 11 1 -0.012216737 0.013915316 0.019940016 12 1 0.000501888 -0.009548821 0.031508092 13 6 0.026127723 -0.040034144 -0.052980462 14 1 0.000243135 0.009348302 -0.034078701 15 1 0.011486874 0.013638993 0.023085589 16 1 -0.000844462 -0.009096236 0.032279867 ------------------------------------------------------------------- Cartesian Forces: Max 0.123792424 RMS 0.036301911 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** WARNING: TS HAS MORE THAN 1 IMAGINARY FREQUENCY! Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.3124 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.283201 0.066273 1.066153 2 6 0 0.022386 0.821058 1.476927 3 1 0 2.186743 0.644133 1.381101 4 1 0 1.314980 -0.924769 1.583444 5 6 0 -1.211422 0.074425 1.109943 6 1 0 0.022936 1.828267 0.981557 7 1 0 -2.127932 0.647122 1.387086 8 1 0 -1.245215 -0.927465 1.599546 9 6 0 1.222956 -0.070940 -1.065988 10 6 0 -0.042803 -0.829440 -1.456049 11 1 0 2.122517 -0.668311 -1.355325 12 1 0 1.266624 0.899711 -1.619708 13 6 0 -1.274188 -0.058853 -1.129435 14 1 0 -0.054882 -1.817240 -0.923511 15 1 0 -2.192343 -0.634727 -1.394293 16 1 0 -1.294981 0.923240 -1.658348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525808 0.000000 3 H 1.117811 2.173689 0.000000 4 H 1.118376 2.174869 1.806202 0.000000 5 C 2.495021 1.488094 3.456244 2.757771 0.000000 6 H 2.167959 1.122436 2.498773 3.100138 2.148508 7 H 3.475085 2.159212 4.314680 3.789860 1.115697 8 H 2.768559 2.163142 3.781002 2.560248 1.115633 9 C 2.137401 2.950160 2.725520 2.785136 3.268334 10 C 2.986987 3.366117 3.897655 3.330342 2.960905 11 H 2.666012 3.827587 3.035566 3.058472 4.212405 12 H 2.812248 3.338182 3.149094 3.686630 3.777936 13 C 3.372908 3.041130 4.333016 3.848807 2.244219 14 H 3.049074 3.567728 4.049009 2.992967 3.008474 15 H 4.315623 3.907460 5.339915 4.610028 2.781420 16 H 3.847638 3.402330 4.630179 4.553707 2.896706 6 7 8 9 10 6 H 0.000000 7 H 2.487125 0.000000 8 H 3.095833 1.817595 0.000000 9 C 3.039651 4.214456 3.732369 0.000000 10 C 3.606890 3.822489 3.285129 1.526308 0.000000 11 H 4.012750 5.226615 4.487767 1.117935 2.173642 12 H 3.029118 4.541764 4.473423 1.118336 2.175166 13 C 3.114490 2.749574 2.864030 2.497979 1.488890 14 H 4.114008 3.963518 2.928210 2.168578 1.122270 15 H 4.076576 3.063227 3.153700 3.477055 2.159225 16 H 3.086273 3.169341 3.747194 2.771153 2.163507 11 12 13 14 15 11 H 0.000000 12 H 1.805864 0.000000 13 C 3.458334 2.759518 0.000000 14 H 2.499513 3.100466 2.149660 0.000000 15 H 4.315167 3.790747 1.115701 2.487712 0.000000 16 H 3.782083 2.562005 1.115656 3.096459 1.817208 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2826513 3.2049590 2.1103951 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 216.1028360415 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= 1.60D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 3.460834 4.457597 1.583709 Rot= 1.000000 0.000003 0.000003 0.000008 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723886. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.479244775 A.U. after 14 cycles NFock= 14 Conv=0.75D-08 -V/T= 2.0079 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing 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=4699926. 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 8.36D-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= 3.02D-03 1.44D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.07D-05 1.95D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.40D-07 1.05D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.22D-09 7.34D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.15D-11 4.70D-07. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.96D-14 2.99D-08. 1 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.08D-16 2.73D-09. InvSVY: IOpt=1 It= 1 EMax= 2.50D-16 Solved reduced A of dimension 299 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.022150251 0.030944916 0.040631986 2 6 -0.006966075 -0.045168926 -0.123566763 3 1 -0.011644454 -0.013117026 -0.023876803 4 1 0.000768738 0.011130110 -0.031014443 5 6 0.020510664 0.038196550 0.066720475 6 1 -0.000314824 -0.010709017 0.033323171 7 1 0.011920069 -0.013038643 -0.021541181 8 1 -0.000675585 0.010804119 -0.030687502 9 6 -0.012940679 -0.036088565 -0.040698030 10 6 -0.005169170 0.050700911 0.121764420 11 1 -0.012372519 0.014032599 0.020061025 12 1 0.000655016 -0.009596556 0.031984815 13 6 0.027718313 -0.042031516 -0.063843394 14 1 -0.000118908 0.009362328 -0.034096152 15 1 0.011477945 0.013651720 0.022901346 16 1 -0.000698279 -0.009073004 0.031937029 ------------------------------------------------------------------- Cartesian Forces: Max 0.123566763 RMS 0.036525356 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 = 0.000004348 at pt 1 Maximum DWI gradient std dev = 0.003272053 at pt -1 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.279602 0.070397 1.079692 2 6 0 0.026484 0.818009 1.469232 3 1 0 2.181320 0.637120 1.367236 4 1 0 1.313843 -0.919620 1.566397 5 6 0 -1.212681 0.074823 1.102608 6 1 0 0.027003 1.822903 1.004558 7 1 0 -2.120534 0.638634 1.371714 8 1 0 -1.247721 -0.921186 1.574291 9 6 0 1.219198 -0.075379 -1.079391 10 6 0 -0.038496 -0.826271 -1.449034 11 1 0 2.116605 -0.660276 -1.341973 12 1 0 1.264965 0.895529 -1.602554 13 6 0 -1.274346 -0.059293 -1.121833 14 1 0 -0.050488 -1.812778 -0.946881 15 1 0 -2.185010 -0.625772 -1.376300 16 1 0 -1.297127 0.918235 -1.631648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510288 0.000000 3 H 1.103156 2.164820 0.000000 4 H 1.103715 2.164737 1.793215 0.000000 5 C 2.492391 1.490727 3.450427 2.754512 0.000000 6 H 2.155441 1.107129 2.485699 3.081080 2.145277 7 H 3.459637 2.156703 4.301856 3.776373 1.102042 8 H 2.759569 2.158572 3.772203 2.561576 1.102610 9 C 2.164841 2.952319 2.723842 2.778829 3.270736 10 C 2.989290 3.350247 3.873045 3.306110 2.949840 11 H 2.664380 3.802211 3.004537 3.028251 4.195294 12 H 2.806333 3.312962 3.118676 3.652316 3.759014 13 C 3.374342 3.029098 4.315332 3.829552 2.229333 14 H 3.069606 3.572753 4.042042 2.995947 3.018962 15 H 4.303496 3.882301 5.309117 4.581243 2.753406 16 H 3.835326 3.373046 4.601296 4.519111 2.862626 6 7 8 9 10 6 H 0.000000 7 H 2.479760 0.000000 8 H 3.078887 1.798855 0.000000 9 C 3.060661 4.203753 3.720632 0.000000 10 C 3.611444 3.799664 3.257564 1.510719 0.000000 11 H 4.004850 5.196596 4.459973 1.102902 2.164135 12 H 3.031436 4.513742 4.439188 1.103838 2.164989 13 C 3.123734 2.724135 2.830663 2.493958 1.490852 14 H 4.127020 3.958584 2.929950 2.155972 1.107021 15 H 4.069090 3.025634 3.109946 3.461173 2.157083 16 H 3.085664 3.126716 3.696479 2.761186 2.158889 11 12 13 14 15 11 H 0.000000 12 H 1.792687 0.000000 13 C 3.450825 2.755156 0.000000 14 H 2.486091 3.081437 2.145494 0.000000 15 H 4.301890 3.777284 1.102252 2.479831 0.000000 16 H 3.772158 2.562357 1.102720 3.079195 1.799305 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3019920 3.2214311 2.1179078 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 216.9393714030 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= 1.59D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000090 0.000057 0.000068 Rot= 1.000000 -0.000384 -0.000024 -0.000014 Ang= -0.04 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=4723886. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.495625245 A.U. after 14 cycles NFock= 14 Conv=0.65D-08 -V/T= 2.0071 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.028855296 0.032623899 0.037319943 2 6 -0.005213751 -0.050700656 -0.116049288 3 1 -0.005916526 -0.008538083 -0.020444085 4 1 0.000540010 0.004837784 -0.026197429 5 6 0.025685432 0.038134307 0.054058033 6 1 -0.000148780 -0.004201871 0.028937482 7 1 0.006058345 -0.008463033 -0.018534548 8 1 -0.000570096 0.004607354 -0.026497775 9 6 -0.020548608 -0.037196778 -0.037499625 10 6 -0.003175203 0.055818048 0.113717827 11 1 -0.006363726 0.009170897 0.016999532 12 1 0.000487121 -0.003574105 0.026983103 13 6 0.032702931 -0.041470041 -0.050916562 14 1 -0.000012611 0.003015015 -0.029440876 15 1 0.005827751 0.009105706 0.020012450 16 1 -0.000496992 -0.003168443 0.027551818 ------------------------------------------------------------------- Cartesian Forces: Max 0.116049288 RMS 0.034042314 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000038185 Magnitude of corrector gradient = 0.2357357701 Magnitude of analytic gradient = 0.2358520666 Magnitude of difference = 0.0010522032 Angle between gradients (degrees)= 0.2541 Pt 1 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002621 at pt 7 Maximum DWI gradient std dev = 0.001737754 at pt 34 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 = 0.22545 NET REACTION COORDINATE UP TO THIS POINT = 0.22545 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.274790 0.075202 1.084173 2 6 0 0.025678 0.809976 1.452876 3 1 0 2.176638 0.627291 1.335881 4 1 0 1.314472 -0.917694 1.526323 5 6 0 -1.208292 0.080490 1.109819 6 1 0 0.026733 1.822424 1.049885 7 1 0 -2.115717 0.628902 1.343135 8 1 0 -1.248327 -0.919631 1.533046 9 6 0 1.215565 -0.080811 -1.083935 10 6 0 -0.038981 -0.817513 -1.433056 11 1 0 2.111446 -0.649636 -1.316250 12 1 0 1.265584 0.895532 -1.561249 13 6 0 -1.268958 -0.065408 -1.128537 14 1 0 -0.050568 -1.814166 -0.992794 15 1 0 -2.180374 -0.614946 -1.345146 16 1 0 -1.297519 0.918871 -1.588792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495364 0.000000 3 H 1.086963 2.161872 0.000000 4 H 1.087618 2.156670 1.779488 0.000000 5 C 2.483220 1.473947 3.436255 2.744847 0.000000 6 H 2.147465 1.089704 2.476334 3.064883 2.136168 7 H 3.445168 2.151837 4.292362 3.767189 1.085639 8 H 2.749054 2.149664 3.763274 2.562808 1.086723 9 C 2.174521 2.940194 2.698254 2.742918 3.273172 10 C 2.976471 3.313835 3.829287 3.255732 2.939372 11 H 2.643372 3.761509 2.944246 2.964328 4.176069 12 H 2.769708 3.260312 3.048825 3.580960 3.730812 13 C 3.374391 3.017627 4.292473 3.801155 2.243926 14 H 3.104848 3.587929 4.042757 3.002157 3.057945 15 H 4.279726 3.837446 5.264467 4.533314 2.730463 16 H 3.804378 3.318803 4.550660 4.460875 2.827250 6 7 8 9 10 6 H 0.000000 7 H 2.469936 0.000000 8 H 3.062367 1.785045 0.000000 9 C 3.096580 4.182319 3.690931 0.000000 10 C 3.624719 3.756619 3.204794 1.496162 0.000000 11 H 4.006957 5.155181 4.413554 1.086341 2.160131 12 H 3.035112 4.465392 4.380551 1.087922 2.157046 13 C 3.160419 2.703373 2.795379 2.484971 1.473512 14 H 4.171726 3.961059 2.935079 2.148469 1.089624 15 H 4.067957 2.962801 3.040647 3.447598 2.152748 16 H 3.087502 3.057732 3.623311 2.751333 2.150164 11 12 13 14 15 11 H 0.000000 12 H 1.778497 0.000000 13 C 3.435650 2.744913 0.000000 14 H 2.476905 3.065592 2.135662 0.000000 15 H 4.292058 3.768669 1.086090 2.469484 0.000000 16 H 3.762385 2.563357 1.086948 3.062612 1.786447 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3379436 3.2532105 2.1339112 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 218.3627020581 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= 1.56D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000010 0.000084 -0.000015 Rot= 1.000000 -0.000780 -0.000046 -0.000021 Ang= -0.09 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=4723918. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.524382800 A.U. after 12 cycles NFock= 12 Conv=0.93D-08 -V/T= 2.0060 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing 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=4699976. 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 8.37D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.90D-03 1.51D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.50D-05 1.79D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.19D-07 1.05D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.09D-09 7.74D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.02D-11 4.56D-07. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.67D-14 3.03D-08. 2 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.06D-16 2.45D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-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 -0.034027780 0.030934153 0.023974701 2 6 -0.005512642 -0.053966847 -0.102066581 3 1 0.000252538 -0.002858336 -0.015234974 4 1 0.000209319 -0.002121763 -0.019567240 5 6 0.031855285 0.036653385 0.042881932 6 1 -0.000176371 0.002744296 0.022856606 7 1 -0.000447415 -0.002680944 -0.013755397 8 1 -0.000164112 -0.002264482 -0.020293359 9 6 -0.026797405 -0.034645227 -0.024604074 10 6 -0.003211995 0.058458731 0.099486062 11 1 0.000259836 0.003098624 0.012303493 12 1 0.000240028 0.002992187 0.020207581 13 6 0.037968741 -0.039248558 -0.039397176 14 1 -0.000087704 -0.003673568 -0.023075440 15 1 -0.000357627 0.003318385 0.015192501 16 1 -0.000002695 0.003259966 0.021091365 ------------------------------------------------------------------- Cartesian Forces: Max 0.102066581 RMS 0.030353265 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 = 0.000011318 at pt 74 Maximum DWI gradient std dev = 0.010091087 at pt 29 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 = 0.31064 NET REACTION COORDINATE UP TO THIS POINT = 0.53608 # 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 1.268788 0.080358 1.087584 2 6 0 0.024674 0.800643 1.435781 3 1 0 2.178426 0.623681 1.307438 4 1 0 1.314592 -0.924004 1.489073 5 6 0 -1.202623 0.086699 1.116792 6 1 0 0.026315 1.830049 1.094538 7 1 0 -2.117925 0.625633 1.317534 8 1 0 -1.248270 -0.926176 1.494037 9 6 0 1.210785 -0.086598 -1.087504 10 6 0 -0.039551 -0.807431 -1.416422 11 1 0 2.113427 -0.645624 -1.293569 12 1 0 1.265804 0.903510 -1.522664 13 6 0 -1.262260 -0.072019 -1.134860 14 1 0 -0.050776 -1.823600 -1.037839 15 1 0 -2.182269 -0.610456 -1.316679 16 1 0 -1.297088 0.927311 -1.548201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.479146 0.000000 3 H 1.082116 2.164818 0.000000 4 H 1.082606 2.154330 1.781721 0.000000 5 C 2.471592 1.455242 3.428730 2.737972 0.000000 6 H 2.145974 1.084493 2.476334 3.065962 2.133086 7 H 3.438027 2.152984 4.296363 3.770010 1.080983 8 H 2.741149 2.146086 3.765518 2.562868 1.081811 9 C 2.182258 2.925923 2.678913 2.711232 3.273148 10 C 2.961413 3.274918 3.793009 3.207677 2.927350 11 H 2.628756 3.728798 2.894927 2.908390 4.164413 12 H 2.736966 3.209888 2.986748 3.523174 3.705003 13 C 3.371747 3.004318 4.276346 3.775059 2.258027 14 H 3.143840 3.607095 4.056951 3.009782 3.101359 15 H 4.262335 3.799714 5.236864 4.494284 2.714316 16 H 3.774707 3.266075 4.508443 4.412854 2.796023 6 7 8 9 10 6 H 0.000000 7 H 2.469436 0.000000 8 H 3.062833 1.787614 0.000000 9 C 3.136529 4.167948 3.662813 0.000000 10 C 3.642191 3.721266 3.153708 1.480246 0.000000 11 H 4.023437 5.132085 4.376125 1.081543 2.162543 12 H 3.040485 4.426462 4.332298 1.082916 2.154660 13 C 3.201328 2.689445 2.764214 2.473541 1.454347 14 H 4.231090 3.977389 2.941047 2.147365 1.084458 15 H 4.080181 2.910521 2.978616 3.440895 2.154062 16 H 3.090372 2.996201 3.562726 2.744026 2.146647 11 12 13 14 15 11 H 0.000000 12 H 1.780665 0.000000 13 C 3.427751 2.737363 0.000000 14 H 2.477257 3.066850 2.131934 0.000000 15 H 4.295902 3.771436 1.081383 2.468346 0.000000 16 H 3.764383 2.563130 1.082000 3.062887 1.789379 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3712967 3.2836228 2.1506406 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 219.4903952722 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= 1.53D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000003 0.000068 -0.000007 Rot= 1.000000 -0.000775 -0.000043 -0.000021 Ang= -0.09 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=4723918. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.548350129 A.U. after 12 cycles NFock= 12 Conv=0.51D-08 -V/T= 2.0054 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing 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=4699976. 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 8.20D-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= 2.95D-03 1.51D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.19D-05 1.64D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.04D-07 1.13D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.00D-09 6.76D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.00D-11 4.69D-07. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.58D-14 3.07D-08. 2 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.03D-16 2.38D-09. InvSVY: IOpt=1 It= 1 EMax= 5.27D-16 Solved reduced A of dimension 299 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.032005006 0.025947752 0.014580347 2 6 -0.005646228 -0.048745407 -0.089685754 3 1 0.000674516 -0.001025505 -0.011649339 4 1 -0.000111232 -0.002821529 -0.015722322 5 6 0.030310306 0.031942120 0.035796166 6 1 -0.000198301 0.002872217 0.019409618 7 1 -0.000848985 -0.000895874 -0.010545377 8 1 0.000234169 -0.002843879 -0.016814030 9 6 -0.025572388 -0.029277086 -0.015741640 10 6 -0.003099178 0.052647770 0.087176558 11 1 0.000867850 0.001162636 0.009146508 12 1 -0.000051997 0.003501561 0.016372410 13 6 0.035735494 -0.033872105 -0.032036509 14 1 -0.000073833 -0.003634904 -0.019616592 15 1 -0.000634676 0.001410513 0.011785958 16 1 0.000419491 0.003631719 0.017543998 ------------------------------------------------------------------- Cartesian Forces: Max 0.089685754 RMS 0.026449786 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 = 0.000002489 at pt 35 Maximum DWI gradient std dev = 0.003845242 at pt 13 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 = 0.31209 NET REACTION COORDINATE UP TO THIS POINT = 0.84817 # 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 1.262381 0.085284 1.089759 2 6 0 0.023453 0.790965 1.417982 3 1 0 2.179491 0.622401 1.281814 4 1 0 1.313988 -0.930840 1.453258 5 6 0 -1.196511 0.092954 1.123767 6 1 0 0.025780 1.836947 1.139757 7 1 0 -2.119554 0.624719 1.294377 8 1 0 -1.247286 -0.933192 1.455153 9 6 0 1.205677 -0.092207 -1.089982 10 6 0 -0.040200 -0.796982 -1.399145 11 1 0 2.115094 -0.644034 -1.273787 12 1 0 1.265384 0.911909 -1.485184 13 6 0 -1.255058 -0.078618 -1.141005 14 1 0 -0.050944 -1.832271 -1.083593 15 1 0 -2.183272 -0.608416 -1.290650 16 1 0 -1.295610 0.936151 -1.507527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.463099 0.000000 3 H 1.080033 2.166900 0.000000 4 H 1.080418 2.152054 1.786350 0.000000 5 C 2.459139 1.436000 3.420918 2.731176 0.000000 6 H 2.144762 1.082355 2.476645 3.068942 2.129733 7 H 3.430793 2.152997 4.299064 3.772826 1.078838 8 H 2.732990 2.142166 3.767322 2.561276 1.079523 9 C 2.187690 2.909902 2.661653 2.680132 3.271923 10 C 2.944445 3.234476 3.758886 3.160372 2.914469 11 H 2.616366 3.698622 2.852912 2.856712 4.154292 12 H 2.704376 3.159968 2.928427 3.468793 3.679435 13 C 3.367592 2.989847 4.261175 3.749198 2.272016 14 H 3.182028 3.625573 4.073746 3.018482 3.145036 15 H 4.245008 3.763588 5.212119 4.456885 2.700931 16 H 3.743419 3.212415 4.467123 4.365994 2.764871 6 7 8 9 10 6 H 0.000000 7 H 2.468979 0.000000 8 H 3.064937 1.792704 0.000000 9 C 3.175772 4.154072 3.633455 0.000000 10 C 3.658956 3.687819 3.102036 1.464411 0.000000 11 H 4.042981 5.112479 4.340083 1.079507 2.164347 12 H 3.046741 4.389333 4.285264 1.080739 2.152268 13 C 3.242192 2.678269 2.733202 2.461302 1.434770 14 H 4.290959 3.996335 2.947000 2.146383 1.082364 15 H 4.094703 2.864795 2.919072 3.433907 2.154086 16 H 3.092833 2.937097 3.503463 2.736476 2.142790 11 12 13 14 15 11 H 0.000000 12 H 1.785400 0.000000 13 C 3.419832 2.729878 0.000000 14 H 2.477862 3.069938 2.128024 0.000000 15 H 4.298547 3.773919 1.079195 2.467289 0.000000 16 H 3.766234 2.561206 1.079694 3.064812 1.794622 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4075299 3.3152411 2.1685158 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 220.6050114971 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= 1.49D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000017 0.000062 0.000000 Rot= 1.000000 -0.000779 -0.000040 -0.000022 Ang= -0.09 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=4724047. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.568490832 A.U. after 11 cycles NFock= 11 Conv=0.89D-08 -V/T= 2.0049 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing 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=4700153. 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 7.97D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.99D-03 1.49D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.81D-05 1.43D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.78D-07 1.20D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.89D-09 7.12D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.69D-12 4.72D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.34D-14 2.97D-08. 2 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.94D-16 2.18D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-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 -0.027391848 0.019794994 0.006217385 2 6 -0.005654800 -0.040407339 -0.077241386 3 1 -0.000037771 -0.000169330 -0.008679066 4 1 -0.000356653 -0.002145722 -0.012697059 5 6 0.026150776 0.026015400 0.029907333 6 1 -0.000215918 0.001519044 0.016424965 7 1 -0.000187871 -0.000026041 -0.007818551 8 1 0.000533405 -0.002094870 -0.014060971 9 6 -0.021691378 -0.022803457 -0.007892061 10 6 -0.002851134 0.043711240 0.074926575 11 1 0.000276557 0.000257852 0.006565554 12 1 -0.000272941 0.002657195 0.013378335 13 6 0.030900949 -0.027308103 -0.025957566 14 1 -0.000042643 -0.002140740 -0.016682815 15 1 0.000106108 0.000413333 0.008840295 16 1 0.000735162 0.002726545 0.014769033 ------------------------------------------------------------------- Cartesian Forces: Max 0.077241386 RMS 0.022183213 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 = 0.000004466 at pt 13 Maximum DWI gradient std dev = 0.005074871 at pt 36 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 = 0.31223 NET REACTION COORDINATE UP TO THIS POINT = 1.16040 # 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 1.255904 0.089668 1.090264 2 6 0 0.021963 0.781426 1.399416 3 1 0 2.178367 0.622823 1.258957 4 1 0 1.312663 -0.936740 1.418140 5 6 0 -1.190288 0.099040 1.130886 6 1 0 0.025084 1.841179 1.185987 7 1 0 -2.119283 0.625658 1.273957 8 1 0 -1.245368 -0.939196 1.415494 9 6 0 1.200618 -0.097350 -1.090987 10 6 0 -0.040923 -0.786652 -1.381162 11 1 0 2.114984 -0.644186 -1.256941 12 1 0 1.264369 0.919242 -1.447960 13 6 0 -1.247667 -0.084967 -1.147062 14 1 0 -0.051046 -1.838265 -1.130652 15 1 0 -2.182054 -0.608361 -1.267387 16 1 0 -1.293032 0.943974 -1.465725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448003 0.000000 3 H 1.078726 2.166786 0.000000 4 H 1.078998 2.149034 1.790816 0.000000 5 C 2.446547 1.416796 3.411537 2.723989 0.000000 6 H 2.142865 1.081036 2.475145 3.070601 2.124903 7 H 3.422413 2.150567 4.297677 3.773609 1.077417 8 H 2.724096 2.137036 3.766480 2.558033 1.077947 9 C 2.189952 2.891987 2.645162 2.648178 3.269820 10 C 2.925346 3.192873 3.725869 3.113007 2.901013 11 H 2.604983 3.670060 2.817637 2.808089 4.144747 12 H 2.670364 3.109681 2.872395 3.414898 3.653562 13 C 3.362141 2.974415 4.245892 3.723045 2.286088 14 H 3.218309 3.642713 4.091145 3.028000 3.188350 15 H 4.226739 3.728410 5.187630 4.419608 2.689932 16 H 3.709446 3.156686 4.424662 4.317801 2.732555 6 7 8 9 10 6 H 0.000000 7 H 2.466483 0.000000 8 H 3.065487 1.797923 0.000000 9 C 3.213159 4.139740 3.601945 0.000000 10 C 3.674249 3.655661 3.048811 1.449401 0.000000 11 H 4.063572 5.093817 4.303593 1.078256 2.164178 12 H 3.053436 4.352485 4.236973 1.079330 2.149029 13 C 3.282232 2.669463 2.701186 2.448959 1.415413 14 H 4.348669 4.016300 2.952557 2.144533 1.081087 15 H 4.109836 2.825805 2.860889 3.425598 2.151551 16 H 3.094185 2.879213 3.442387 2.728200 2.137754 11 12 13 14 15 11 H 0.000000 12 H 1.790067 0.000000 13 C 3.410604 2.722003 0.000000 14 H 2.476583 3.071620 2.122788 0.000000 15 H 4.297201 3.774124 1.077729 2.464256 0.000000 16 H 3.765690 2.557582 1.078111 3.065234 1.799845 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4467906 3.3489690 2.1876313 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 221.7576154575 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= 1.43D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000033 0.000056 0.000006 Rot= 1.000000 -0.000795 -0.000037 -0.000023 Ang= -0.09 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=4724072. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.584872863 A.U. after 11 cycles NFock= 11 Conv=0.86D-08 -V/T= 2.0044 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing 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=4700185. 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= 4.50D-02 7.56D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.03D-03 1.44D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.38D-05 1.33D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.43D-07 1.13D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.72D-09 6.90D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.97D-12 4.81D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.72D-14 2.79D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.021513898 0.013304262 -0.001964104 2 6 -0.005508299 -0.030762524 -0.064229865 3 1 -0.000733560 0.000325321 -0.006082808 4 1 -0.000476770 -0.001337226 -0.009935556 5 6 0.020578277 0.019684379 0.024577895 6 1 -0.000218516 0.000134888 0.013338406 7 1 0.000475257 0.000487588 -0.005357621 8 1 0.000682936 -0.001190670 -0.011531549 9 6 -0.016453628 -0.015987200 -0.000149093 10 6 -0.002504732 0.033455134 0.062169480 11 1 -0.000363655 -0.000263283 0.004334669 12 1 -0.000365064 0.001688583 0.010619635 13 6 0.024704598 -0.020393387 -0.020516334 14 1 -0.000005408 -0.000619024 -0.013654284 15 1 0.000801513 -0.000222360 0.006158834 16 1 0.000900951 0.001695520 0.012222295 ------------------------------------------------------------------- Cartesian Forces: Max 0.064229865 RMS 0.017747388 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005722 at pt 26 Maximum DWI gradient std dev = 0.006537637 at pt 36 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 = 0.31215 NET REACTION COORDINATE UP TO THIS POINT = 1.47256 # 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 1.249683 0.093128 1.088107 2 6 0 0.020096 0.772439 1.379991 3 1 0 2.174750 0.624822 1.239229 4 1 0 1.310775 -0.941477 1.383734 5 6 0 -1.184291 0.104775 1.138355 6 1 0 0.024209 1.842246 1.232742 7 1 0 -2.116912 0.628444 1.257085 8 1 0 -1.242660 -0.943894 1.374431 9 6 0 1.196029 -0.101674 -1.089605 10 6 0 -0.041754 -0.776851 -1.362398 11 1 0 2.112801 -0.645941 -1.243550 12 1 0 1.263002 0.925233 -1.410921 13 6 0 -1.240362 -0.090861 -1.153137 14 1 0 -0.051034 -1.841065 -1.178683 15 1 0 -2.178398 -0.610314 -1.247727 16 1 0 -1.289407 0.950559 -1.421980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.434762 0.000000 3 H 1.077630 2.164287 0.000000 4 H 1.077746 2.145547 1.794611 0.000000 5 C 2.434520 1.398110 3.400556 2.716654 0.000000 6 H 2.140588 1.079901 2.471232 3.070369 2.118534 7 H 3.413074 2.145377 4.291701 3.772231 1.076154 8 H 2.714622 2.130818 3.762692 2.553454 1.076498 9 C 2.187065 2.871549 2.628527 2.614544 3.266856 10 C 2.903385 3.150368 3.694055 3.065564 2.887286 11 H 2.593804 3.643376 2.789780 2.762827 4.136165 12 H 2.633954 3.058979 2.818656 3.361099 3.627837 13 C 3.355197 2.958172 4.230675 3.696967 2.300511 14 H 3.251355 3.658180 4.108652 3.038053 3.230980 15 H 4.207457 3.694629 5.163372 4.382760 2.681975 16 H 3.671880 3.097995 4.380471 4.267644 2.698466 6 7 8 9 10 6 H 0.000000 7 H 2.461363 0.000000 8 H 3.063921 1.802868 0.000000 9 C 3.247350 4.124997 3.567634 0.000000 10 C 3.687651 3.625303 2.993378 1.436102 0.000000 11 H 4.084766 5.076190 4.266348 1.077217 2.161798 12 H 3.060142 4.316266 4.186904 1.078086 2.145189 13 C 3.320912 2.663627 2.667634 2.437244 1.396794 14 H 4.403114 4.037238 2.956904 2.142098 1.079995 15 H 4.125440 2.795064 2.804032 3.416208 2.146190 16 H 3.093258 2.822395 3.378026 2.719387 2.131697 11 12 13 14 15 11 H 0.000000 12 H 1.794091 0.000000 13 C 3.399999 2.713989 0.000000 14 H 2.472795 3.071325 2.116215 0.000000 15 H 4.291349 3.771972 1.076425 2.458697 0.000000 16 H 3.762403 2.552559 1.076679 3.063646 1.804715 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4875743 3.3858278 2.2081081 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 222.9457270909 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= 1.36D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000050 0.000050 0.000010 Rot= 1.000000 -0.000817 -0.000034 -0.000024 Ang= -0.09 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=4724160. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.597585401 A.U. after 11 cycles NFock= 11 Conv=0.86D-08 -V/T= 2.0039 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing 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=4700303. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.55D-02 5.93D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.03D-03 1.42D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.94D-05 1.40D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.02D-07 1.09D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.51D-09 6.20D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.82D-12 4.23D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.84D-14 2.36D-08. InvSVY: IOpt=1 It= 1 EMax= 2.50D-16 Solved reduced A of dimension 295 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.015007223 0.006977422 -0.010278346 2 6 -0.005271969 -0.020851841 -0.050637597 3 1 -0.001060009 0.000573987 -0.003857175 4 1 -0.000446088 -0.000751543 -0.007283367 5 6 0.014308608 0.013497238 0.019830081 6 1 -0.000200214 -0.000827783 0.010049927 7 1 0.000781462 0.000768087 -0.003132853 8 1 0.000655949 -0.000463442 -0.009069857 9 6 -0.010468300 -0.009287179 0.007849378 10 6 -0.002220131 0.022935478 0.048864290 11 1 -0.000688277 -0.000535128 0.002445627 12 1 -0.000304791 0.000951830 0.007924688 13 6 0.017896903 -0.013723391 -0.015754090 14 1 0.000032329 0.000486700 -0.010414241 15 1 0.001102585 -0.000605120 0.003722255 16 1 0.000889166 0.000854686 0.009741281 ------------------------------------------------------------------- Cartesian Forces: Max 0.050637597 RMS 0.013444548 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 = 0.000005940 at pt 26 Maximum DWI gradient std dev = 0.008744320 at pt 36 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 = 0.31193 NET REACTION COORDINATE UP TO THIS POINT = 1.78448 # 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 1.244281 0.095029 1.081212 2 6 0 0.017613 0.764581 1.359842 3 1 0 2.169020 0.628030 1.223258 4 1 0 1.308765 -0.945247 1.351020 5 6 0 -1.179024 0.109951 1.146600 6 1 0 0.023154 1.840328 1.278163 7 1 0 -2.113010 0.632994 1.245455 8 1 0 -1.239594 -0.947352 1.331845 9 6 0 1.192646 -0.104568 -1.083876 10 6 0 -0.042853 -0.768153 -1.343014 11 1 0 2.108945 -0.648976 -1.234487 12 1 0 1.261866 0.929987 -1.374991 13 6 0 -1.233540 -0.096070 -1.159497 14 1 0 -0.050854 -1.840768 -1.226061 15 1 0 -2.172830 -0.614196 -1.233428 16 1 0 -1.285012 0.956030 -1.375856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425009 0.000000 3 H 1.076759 2.160059 0.000000 4 H 1.076628 2.142584 1.797655 0.000000 5 C 2.424233 1.380563 3.388758 2.710042 0.000000 6 H 2.139161 1.078857 2.465243 3.068800 2.111100 7 H 3.404083 2.137744 4.282090 3.769686 1.075023 8 H 2.705366 2.124162 3.756629 2.548432 1.075116 9 C 2.174882 2.847434 2.610148 2.578555 3.262799 10 C 2.877267 3.107791 3.664350 3.019280 2.874044 11 H 2.581405 3.619719 2.770355 2.722667 4.129926 12 H 2.594301 3.009126 2.768575 3.309054 3.604001 13 C 3.346176 2.941628 4.216546 3.672480 2.315923 14 H 3.278443 3.671434 4.125769 3.048256 3.272246 15 H 4.187744 3.663894 5.141021 4.348617 2.678912 16 H 3.629853 3.036039 4.335126 4.216442 2.662680 6 7 8 9 10 6 H 0.000000 7 H 2.453960 0.000000 8 H 3.060812 1.807708 0.000000 9 C 3.275601 4.110613 3.530124 0.000000 10 C 3.698526 3.598462 2.935842 1.426167 0.000000 11 H 4.106163 5.061469 4.229397 1.076415 2.157827 12 H 3.066326 4.283074 4.136261 1.076960 2.141726 13 C 3.357246 2.662479 2.632774 2.427378 1.379532 14 H 4.452761 4.059603 2.958745 2.140303 1.079003 15 H 4.141874 2.775594 2.750008 3.407126 2.138344 16 H 3.088219 2.767888 3.310070 2.710887 2.125286 11 12 13 14 15 11 H 0.000000 12 H 1.797333 0.000000 13 C 3.388736 2.706710 0.000000 14 H 2.466814 3.069608 2.108826 0.000000 15 H 4.281917 3.768511 1.075261 2.450982 0.000000 16 H 3.756990 2.547011 1.075348 3.060664 1.809452 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5261726 3.4271729 2.2299132 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 224.1251038898 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= 1.27D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000068 0.000045 0.000012 Rot= 1.000000 -0.000833 -0.000030 -0.000024 Ang= -0.10 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=4724176. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.606907122 A.U. after 11 cycles NFock= 11 Conv=0.91D-08 -V/T= 2.0033 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. 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=4700326. 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 6.64D-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= 2.99D-03 1.75D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.54D-05 1.04D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.60D-07 7.18D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.30D-09 5.65D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.74D-12 3.86D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.25D-14 2.11D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-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 -0.008472935 0.001313681 -0.018919502 2 6 -0.005160251 -0.011817503 -0.036941558 3 1 -0.001002372 0.000528149 -0.002126573 4 1 -0.000282634 -0.000411766 -0.004754395 5 6 0.008181634 0.008137434 0.016241226 6 1 -0.000161459 -0.001280778 0.006692131 7 1 0.000708393 0.000783484 -0.001231427 8 1 0.000473290 0.000086174 -0.006677868 9 6 -0.004309064 -0.003196471 0.016343788 10 6 -0.002292712 0.013329652 0.035467170 11 1 -0.000675432 -0.000513073 0.001013334 12 1 -0.000113442 0.000486062 0.005300908 13 6 0.011331116 -0.008036794 -0.012274833 14 1 0.000061698 0.001089465 -0.007087903 15 1 0.000996011 -0.000691797 0.001624088 16 1 0.000718159 0.000194081 0.007331414 ------------------------------------------------------------------- Cartesian Forces: Max 0.036941558 RMS 0.009897684 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 = 0.000005573 at pt 26 Maximum DWI gradient std dev = 0.012190952 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 = 0.31109 NET REACTION COORDINATE UP TO THIS POINT = 2.09557 # 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 1.240779 0.094376 1.066110 2 6 0 0.014089 0.758782 1.340442 3 1 0 2.162516 0.630886 1.211648 4 1 0 1.307480 -0.948092 1.323750 5 6 0 -1.175256 0.114305 1.156420 6 1 0 0.021976 1.836306 1.316644 7 1 0 -2.109068 0.638317 1.241789 8 1 0 -1.237042 -0.949369 1.290389 9 6 0 1.191724 -0.104999 -1.070407 10 6 0 -0.044662 -0.761518 -1.324474 11 1 0 2.104668 -0.651844 -1.230374 12 1 0 1.261975 0.933405 -1.344155 13 6 0 -1.227896 -0.100336 -1.166841 14 1 0 -0.050524 -1.838002 -1.267380 15 1 0 -2.166877 -0.618969 -1.227491 16 1 0 -1.280566 0.960112 -1.329699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421781 0.000000 3 H 1.076393 2.156080 0.000000 4 H 1.075902 2.141625 1.799117 0.000000 5 C 2.417804 1.365195 3.377962 2.705673 0.000000 6 H 2.140694 1.077816 2.458856 3.066829 2.103407 7 H 3.398266 2.128859 4.271697 3.767786 1.074189 8 H 2.698018 2.117927 3.749720 2.544741 1.073856 9 C 2.146360 2.818712 2.586839 2.540904 3.257215 10 C 2.846015 3.068638 3.639002 2.979294 2.863589 11 H 2.564564 3.601317 2.759024 2.691993 4.128156 12 H 2.552214 2.965598 2.726650 3.264938 3.586627 13 C 3.334417 2.926957 4.205566 3.653747 2.333749 14 H 3.293436 3.680787 4.139870 3.057788 3.309279 15 H 4.169123 3.639930 5.123980 4.322998 2.684033 16 H 3.584213 2.974276 4.292045 4.168935 2.628169 6 7 8 9 10 6 H 0.000000 7 H 2.445839 0.000000 8 H 3.057090 1.812054 0.000000 9 C 3.291655 4.098049 3.490734 0.000000 10 C 3.705217 3.578689 2.880029 1.422750 0.000000 11 H 4.125021 5.052889 4.196403 1.076149 2.154183 12 H 3.071267 4.258886 4.090323 1.076176 2.140198 13 C 3.388282 2.669002 2.599792 2.421545 1.364570 14 H 4.492546 4.082363 2.956293 2.141326 1.078013 15 H 4.158374 2.771544 2.704343 3.401329 2.129207 16 H 3.076924 2.720757 3.242356 2.704425 2.119315 11 12 13 14 15 11 H 0.000000 12 H 1.798914 0.000000 13 C 3.378488 2.701761 0.000000 14 H 2.460324 3.067448 2.101379 0.000000 15 H 4.271672 3.765700 1.074404 2.442658 0.000000 16 H 3.750744 2.542722 1.074173 3.057177 1.813695 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5553645 3.4730335 2.2518715 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 225.1799291519 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= 1.19D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000083 0.000039 0.000004 Rot= 1.000000 -0.000782 -0.000026 -0.000018 Ang= -0.09 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=4724286. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.613644873 A.U. after 11 cycles NFock= 11 Conv=0.66D-08 -V/T= 2.0029 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing 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=4700466. 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 7.57D-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= 2.89D-03 1.50D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.17D-05 1.12D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.21D-07 6.49D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.11D-09 4.67D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.77D-12 3.55D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.91D-14 1.90D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 295 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003005446 -0.003020227 -0.027889241 2 6 -0.005453917 -0.005398997 -0.024805055 3 1 -0.000729965 0.000207020 -0.001121778 4 1 -0.000075880 -0.000262352 -0.002587416 5 6 0.003598573 0.004650214 0.015061742 6 1 -0.000118646 -0.001171299 0.003751459 7 1 0.000402536 0.000579602 0.000151072 8 1 0.000239273 0.000456082 -0.004569422 9 6 0.000935458 0.001539251 0.025362036 10 6 -0.002970760 0.006453225 0.023616483 11 1 -0.000484019 -0.000206874 0.000252278 12 1 0.000114618 0.000275227 0.002996562 13 6 0.006353768 -0.004411654 -0.011348042 14 1 0.000065386 0.001114823 -0.004146653 15 1 0.000640738 -0.000520941 0.000073953 16 1 0.000488282 -0.000283099 0.005202023 ------------------------------------------------------------------- Cartesian Forces: Max 0.027889241 RMS 0.008262014 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 = 0.000004833 at pt 17 Maximum DWI gradient std dev = 0.015319362 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 = 0.30873 NET REACTION COORDINATE UP TO THIS POINT = 2.40431 # 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 1.239934 0.091003 1.042237 2 6 0 0.009648 0.755629 1.325332 3 1 0 2.157391 0.631139 1.203268 4 1 0 1.307489 -0.949721 1.307312 5 6 0 -1.173349 0.117705 1.168130 6 1 0 0.020925 1.832254 1.340761 7 1 0 -2.106882 0.642487 1.246664 8 1 0 -1.235767 -0.949498 1.257333 9 6 0 1.193737 -0.102601 -1.048344 10 6 0 -0.047416 -0.757653 -1.310157 11 1 0 2.101640 -0.652320 -1.228985 12 1 0 1.263714 0.935205 -1.324671 13 6 0 -1.224103 -0.103608 -1.175904 14 1 0 -0.050208 -1.834542 -1.294709 15 1 0 -2.162749 -0.622635 -1.230971 16 1 0 -1.277106 0.961966 -1.291420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426700 0.000000 3 H 1.076757 2.154808 0.000000 4 H 1.076074 2.143113 1.797853 0.000000 5 C 2.416712 1.353197 3.370265 2.704316 0.000000 6 H 2.146405 1.076795 2.454806 3.065249 2.096609 7 H 3.398103 2.121012 4.264509 3.767855 1.073800 8 H 2.694068 2.112614 3.743642 2.543746 1.072742 9 C 2.100035 2.788003 2.556708 2.505926 3.250291 10 C 2.812694 3.039586 3.620389 2.953608 2.859351 11 H 2.540378 3.589330 2.750678 2.674308 4.130939 12 H 2.513065 2.937251 2.698442 3.237622 3.580732 13 C 3.321069 2.918323 4.199382 3.645713 2.355005 14 H 3.291430 3.684723 4.146440 3.065414 3.337408 15 H 4.153914 3.626790 5.114790 4.311892 2.698648 16 H 3.541190 2.923304 4.257780 4.133774 2.602486 6 7 8 9 10 6 H 0.000000 7 H 2.439664 0.000000 8 H 3.053584 1.814765 0.000000 9 C 3.290436 4.088558 3.454832 0.000000 10 C 3.706704 3.569191 2.835663 1.427620 0.000000 11 H 4.135949 5.051438 4.172334 1.076620 2.153166 12 H 3.074695 4.249514 4.057863 1.076240 2.141270 13 C 3.410463 2.684174 2.576103 2.421203 1.352919 14 H 4.516210 4.101726 2.949876 2.146559 1.077004 15 H 4.172375 2.782504 2.675405 3.401439 2.121117 16 H 3.061154 2.689325 3.186149 2.701380 2.114138 11 12 13 14 15 11 H 0.000000 12 H 1.797640 0.000000 13 C 3.371123 2.700092 0.000000 14 H 2.456099 3.065744 2.094821 0.000000 15 H 4.264493 3.765142 1.074001 2.436311 0.000000 16 H 3.745096 2.541179 1.073127 3.053809 1.816309 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5692692 3.5170917 2.2704994 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 225.9499396928 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= 1.14D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000080 0.000032 -0.000011 Rot= 1.000000 -0.000582 -0.000020 -0.000007 Ang= -0.07 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=4724317. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.619363932 A.U. after 11 cycles NFock= 11 Conv=0.55D-08 -V/T= 2.0026 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing 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=4700506. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.55D-02 7.36D-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= 2.72D-03 1.39D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.00D-05 9.67D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.90D-07 5.56D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.56D-10 4.57D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.88D-12 3.09D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.87D-14 1.77D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-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 0.000250531 -0.005688108 -0.036088632 2 6 -0.005871441 -0.002442918 -0.016771213 3 1 -0.000538029 -0.000161170 -0.000905859 4 1 0.000046624 -0.000107064 -0.001296515 5 6 0.001370067 0.003488058 0.016706733 6 1 -0.000089609 -0.000676911 0.001938147 7 1 0.000142720 0.000372262 0.000950937 8 1 0.000090428 0.000537679 -0.003137327 9 6 0.004063278 0.004465684 0.033734290 10 6 -0.003789661 0.003242452 0.015832236 11 1 -0.000363928 0.000158012 0.000209255 12 1 0.000243548 0.000136776 0.001576135 13 6 0.003730560 -0.003258533 -0.013338451 14 1 0.000048204 0.000684758 -0.002296598 15 1 0.000336659 -0.000318330 -0.000842131 16 1 0.000330050 -0.000432650 0.003728995 ------------------------------------------------------------------- Cartesian Forces: Max 0.036088632 RMS 0.008713030 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 = 0.000005646 at pt 18 Maximum DWI gradient std dev = 0.012012930 at pt 35 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 = 0.30885 NET REACTION COORDINATE UP TO THIS POINT = 2.71315 # 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 1.240676 0.086369 1.014220 2 6 0 0.005266 0.754193 1.315080 3 1 0 2.153861 0.628998 1.195065 4 1 0 1.308142 -0.950121 1.298854 5 6 0 -1.172599 0.120474 1.180955 6 1 0 0.020272 1.829619 1.353275 7 1 0 -2.106272 0.645200 1.256765 8 1 0 -1.235433 -0.948256 1.234551 9 6 0 1.197127 -0.098726 -1.021932 10 6 0 -0.050437 -0.755672 -1.300500 11 1 0 2.099757 -0.650450 -1.226300 12 1 0 1.266009 0.935668 -1.314141 13 6 0 -1.221801 -0.106274 -1.186446 14 1 0 -0.049874 -1.832039 -1.310035 15 1 0 -2.160611 -0.624884 -1.240476 16 1 0 -1.274800 0.961939 -1.263963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.436226 0.000000 3 H 1.077525 2.155583 0.000000 4 H 1.076977 2.145329 1.794333 0.000000 5 C 2.419269 1.344230 3.365135 2.704469 0.000000 6 H 2.154824 1.076209 2.453309 3.064070 2.091367 7 H 3.401938 2.115153 4.260611 3.768958 1.073699 8 H 2.692603 2.108116 3.738530 2.544389 1.071917 9 C 2.045011 2.758555 2.521904 2.474519 3.242894 10 C 2.780995 3.020605 3.606118 2.939420 2.860856 11 H 2.510150 3.580297 2.739147 2.663243 4.134914 12 H 2.478552 2.921508 2.679262 3.222689 3.582856 13 C 3.308147 2.916116 4.196108 3.645465 2.378744 14 H 3.278409 3.685493 4.145923 3.070552 3.358251 15 H 4.142256 3.622670 5.110650 4.311174 2.719384 16 H 3.504906 2.886727 4.232421 4.110425 2.587689 6 7 8 9 10 6 H 0.000000 7 H 2.436053 0.000000 8 H 3.050817 1.816028 0.000000 9 C 3.277974 4.081462 3.425020 0.000000 10 C 3.705571 3.567703 2.804958 1.437217 0.000000 11 H 4.138745 5.053217 4.155474 1.077454 2.154045 12 H 3.076706 4.250437 4.037600 1.077081 2.143326 13 C 3.426458 2.704863 2.563269 2.424528 1.344180 14 H 4.528342 4.117517 2.943049 2.154620 1.076409 15 H 4.184302 2.802191 2.662007 3.405731 2.115075 16 H 3.046313 2.673152 3.145309 2.700743 2.109641 11 12 13 14 15 11 H 0.000000 12 H 1.794052 0.000000 13 C 3.366075 2.700212 0.000000 14 H 2.454399 3.064599 2.089726 0.000000 15 H 4.260468 3.765962 1.073889 2.432544 0.000000 16 H 3.740167 2.541440 1.072332 3.051045 1.817476 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5729472 3.5541772 2.2846194 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 226.4704836731 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: "chk.chk" B after Tr= 0.000053 0.000027 -0.000020 Rot= 1.000000 -0.000371 -0.000013 0.000000 Ang= -0.04 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=4724360. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.625325659 A.U. after 11 cycles NFock= 11 Conv=0.31D-08 -V/T= 2.0025 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. 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=4700561. 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= 4.47D-02 7.15D-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= 2.55D-03 1.42D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.91D-05 8.06D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.69D-07 5.47D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.00D-10 4.39D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.55D-12 2.95D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.91D-14 1.66D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-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 0.001587934 -0.007092812 -0.042142802 2 6 -0.005740953 -0.001219453 -0.012507530 3 1 -0.000453154 -0.000390581 -0.001111147 4 1 0.000082819 0.000095854 -0.000881238 5 6 0.000391551 0.003361765 0.019214197 6 1 -0.000046921 -0.000347307 0.001113643 7 1 0.000021682 0.000273102 0.001489046 8 1 0.000014151 0.000493525 -0.002305207 9 6 0.005264326 0.006051971 0.039979142 10 6 -0.003979346 0.001894058 0.011771898 11 1 -0.000305382 0.000380905 0.000534852 12 1 0.000273992 -0.000052369 0.001074739 13 6 0.002413532 -0.003182410 -0.016196649 14 1 0.000057025 0.000366386 -0.001429445 15 1 0.000184045 -0.000219455 -0.001445711 16 1 0.000234695 -0.000413179 0.002842212 ------------------------------------------------------------------- Cartesian Forces: Max 0.042142802 RMS 0.009709679 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 = 0.000007383 at pt 14 Maximum DWI gradient std dev = 0.007552814 at pt 35 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 = 0.31133 NET REACTION COORDINATE UP TO THIS POINT = 3.02449 # 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 1.241841 0.081483 0.984940 2 6 0 0.001518 0.753523 1.307629 3 1 0 2.151087 0.625691 1.185234 4 1 0 1.308861 -0.949643 1.292383 5 6 0 -1.172425 0.122921 1.194375 6 1 0 0.020181 1.828009 1.360533 7 1 0 -2.106326 0.647242 1.270257 8 1 0 -1.235643 -0.946338 1.218586 9 6 0 1.200654 -0.094443 -0.994022 10 6 0 -0.053106 -0.754575 -1.293484 11 1 0 2.098328 -0.647390 -1.220722 12 1 0 1.268187 0.935274 -1.306310 13 6 0 -1.220379 -0.108641 -1.197971 14 1 0 -0.049260 -1.830402 -1.319620 15 1 0 -2.159479 -0.626522 -1.253775 16 1 0 -1.273339 0.960892 -1.244039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.447124 0.000000 3 H 1.078429 2.156843 0.000000 4 H 1.078069 2.147127 1.789554 0.000000 5 C 2.423688 1.337396 3.361339 2.704955 0.000000 6 H 2.164227 1.075950 2.452970 3.062792 2.087402 7 H 3.407596 2.110852 4.258316 3.770150 1.073704 8 H 2.692384 2.104287 3.733943 2.545576 1.071400 9 C 1.987193 2.730306 2.484164 2.443506 3.235403 10 C 2.750836 3.007180 3.592721 2.929115 2.865714 11 H 2.475838 3.570957 2.722525 2.651473 4.138103 12 H 2.445297 2.910354 2.661417 3.210572 3.587469 13 C 3.296024 2.917943 4.193530 3.647767 2.404005 14 H 3.260865 3.685334 4.141041 3.072912 3.375965 15 H 4.133049 3.624255 5.108599 4.314709 2.743971 16 H 3.473879 2.859942 4.211938 4.092840 2.580357 6 7 8 9 10 6 H 0.000000 7 H 2.434007 0.000000 8 H 3.048647 1.816661 0.000000 9 C 3.260870 4.075926 3.399544 0.000000 10 C 3.703906 3.571214 2.783103 1.448228 0.000000 11 H 4.136324 5.055706 4.141854 1.078407 2.155331 12 H 3.076775 4.255467 4.023024 1.078148 2.145127 13 C 3.440283 2.729178 2.557678 2.429650 1.337490 14 H 4.535639 4.132518 2.937952 2.163759 1.076151 15 H 4.196457 2.827727 2.658632 3.411902 2.110636 16 H 3.034614 2.667195 3.115039 2.701274 2.105764 11 12 13 14 15 11 H 0.000000 12 H 1.789214 0.000000 13 C 3.362229 2.700826 0.000000 14 H 2.453861 3.063464 2.085852 0.000000 15 H 4.257987 3.767077 1.073883 2.430368 0.000000 16 H 3.735673 2.542418 1.071834 3.048837 1.818028 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5726936 3.5855884 2.2957748 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 226.8694070896 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: "chk.chk" B after Tr= 0.000032 0.000023 -0.000022 Rot= 1.000000 -0.000259 -0.000009 0.000002 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=4724333. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.631791332 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -V/T= 2.0024 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing 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=4700529. 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 6.79D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.40D-03 1.35D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.83D-05 9.54D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.54D-07 5.97D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.53D-10 4.17D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.41D-12 2.83D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.84D-14 1.59D-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 0.001811369 -0.007578320 -0.045685699 2 6 -0.005008183 -0.000603920 -0.010270835 3 1 -0.000405042 -0.000509971 -0.001438524 4 1 0.000079599 0.000207980 -0.000931038 5 6 -0.000189515 0.003344387 0.021149922 6 1 0.000034342 -0.000216746 0.000769767 7 1 -0.000020646 0.000242137 0.001990080 8 1 -0.000054785 0.000483414 -0.001749287 9 6 0.005299780 0.006687052 0.043704579 10 6 -0.003493363 0.001183840 0.009683098 11 1 -0.000263159 0.000495444 0.000962878 12 1 0.000261414 -0.000167453 0.001063557 13 6 0.001571370 -0.003195035 -0.018452845 14 1 0.000114531 0.000236613 -0.001049434 15 1 0.000117846 -0.000192423 -0.001977071 16 1 0.000144442 -0.000417000 0.002230852 ------------------------------------------------------------------- Cartesian Forces: Max 0.045685699 RMS 0.010413289 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 = 0.000007849 at pt 14 Maximum DWI gradient std dev = 0.005597537 at pt 47 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 = 0.31209 NET REACTION COORDINATE UP TO THIS POINT = 3.33658 # 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 1.242887 0.076715 0.955427 2 6 0 -0.001450 0.753192 1.301560 3 1 0 2.148642 0.621838 1.173329 4 1 0 1.309432 -0.948733 1.284988 5 6 0 -1.172588 0.125179 1.208174 6 1 0 0.020826 1.826861 1.365758 7 1 0 -2.106526 0.649105 1.286969 8 1 0 -1.236381 -0.943982 1.207013 9 6 0 1.203829 -0.090174 -0.965707 10 6 0 -0.055180 -0.753897 -1.287755 11 1 0 2.097081 -0.643754 -1.212139 12 1 0 1.270085 0.934461 -1.298045 13 6 0 -1.219490 -0.110827 -1.210149 14 1 0 -0.048089 -1.829189 -1.326832 15 1 0 -2.158721 -0.628044 -1.270437 16 1 0 -1.272637 0.959200 -1.229064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.458014 0.000000 3 H 1.079367 2.157915 0.000000 4 H 1.079158 2.148310 1.784218 0.000000 5 C 2.429146 1.332173 3.358341 2.705478 0.000000 6 H 2.173663 1.075817 2.452898 3.061200 2.084416 7 H 3.414105 2.107698 4.256773 3.771188 1.073753 8 H 2.692933 2.101046 3.729787 2.547011 1.071064 9 C 1.928765 2.702678 2.444404 2.411203 3.227924 10 C 2.721536 2.996458 3.578605 2.918755 2.872462 11 H 2.438660 3.560053 2.700896 2.636104 4.140037 12 H 2.411349 2.899588 2.641456 3.196877 3.592036 13 C 3.284538 2.922128 4.190714 3.650101 2.430264 14 H 3.241573 3.685012 4.133276 3.072404 3.392684 15 H 4.125783 3.629986 5.107600 4.319851 2.771879 16 H 3.446540 2.839439 4.194098 4.077713 2.577931 6 7 8 9 10 6 H 0.000000 7 H 2.432888 0.000000 8 H 3.046858 1.816995 0.000000 9 C 3.241951 4.071798 3.377029 0.000000 10 C 3.702326 3.578497 2.766810 1.459228 0.000000 11 H 4.130414 5.058393 4.129698 1.079388 2.156404 12 H 3.074552 4.262069 4.010765 1.079220 2.146389 13 C 3.453739 2.756796 2.556776 2.435704 1.332358 14 H 4.541089 4.148621 2.935302 2.172989 1.076025 15 H 4.210286 2.859049 2.662383 3.418904 2.107373 16 H 3.026381 2.668699 3.091584 2.702486 2.102462 11 12 13 14 15 11 H 0.000000 12 H 1.783834 0.000000 13 C 3.359116 2.701544 0.000000 14 H 2.453602 3.062053 2.082922 0.000000 15 H 4.256230 3.768142 1.073919 2.429135 0.000000 16 H 3.731588 2.543778 1.071514 3.046997 1.818296 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5714163 3.6129863 2.3051122 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 227.2189388181 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: "chk.chk" B after Tr= 0.000023 0.000019 -0.000020 Rot= 1.000000 -0.000212 -0.000007 0.000003 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=4724360. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.638561961 A.U. after 11 cycles NFock= 11 Conv=0.31D-08 -V/T= 2.0023 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. 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=4700561. 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 7.06D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.29D-03 1.16D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.75D-05 8.53D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.45D-07 5.28D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.60D-10 3.94D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.21D-12 2.64D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.71D-14 1.42D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 295 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001429470 -0.007447791 -0.046739431 2 6 -0.003945773 -0.000314696 -0.009048322 3 1 -0.000371389 -0.000568098 -0.001747844 4 1 0.000055335 0.000236138 -0.001166588 5 6 -0.000560556 0.003286487 0.022229652 6 1 0.000145066 -0.000166858 0.000633092 7 1 -0.000014250 0.000242705 0.002479692 8 1 -0.000137024 0.000491259 -0.001305884 9 6 0.004669478 0.006686441 0.044934274 10 6 -0.002623462 0.000802783 0.008555171 11 1 -0.000230278 0.000550980 0.001364852 12 1 0.000227460 -0.000203090 0.001247793 13 6 0.001000067 -0.003145245 -0.019813187 14 1 0.000207824 0.000184204 -0.000883124 15 1 0.000105545 -0.000198789 -0.002474310 16 1 0.000042488 -0.000436429 0.001734165 ------------------------------------------------------------------- Cartesian Forces: Max 0.046739431 RMS 0.010648095 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 = 0.000007589 at pt 19 Maximum DWI gradient std dev = 0.004438200 at pt 47 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 = 0.31224 NET REACTION COORDINATE UP TO THIS POINT = 3.64882 # 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 1.243580 0.072179 0.926112 2 6 0 -0.003666 0.752993 1.296118 3 1 0 2.146346 0.617675 1.159448 4 1 0 1.309753 -0.947728 1.275668 5 6 0 -1.172947 0.127343 1.222353 6 1 0 0.022346 1.825862 1.370294 7 1 0 -2.106565 0.651049 1.307177 8 1 0 -1.237754 -0.941268 1.198596 9 6 0 1.206471 -0.086063 -0.937476 10 6 0 -0.056615 -0.753412 -1.282604 11 1 0 2.095925 -0.639790 -1.200875 12 1 0 1.271656 0.933544 -1.288239 13 6 0 -1.218913 -0.112916 -1.222880 14 1 0 -0.046156 -1.828134 -1.333146 15 1 0 -2.157945 -0.629700 -1.290595 16 1 0 -1.272715 0.957017 -1.217640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468344 0.000000 3 H 1.080277 2.158597 0.000000 4 H 1.080176 2.148940 1.778730 0.000000 5 C 2.435242 1.328194 3.355904 2.705998 0.000000 6 H 2.182685 1.075744 2.452661 3.059277 2.082206 7 H 3.421077 2.105398 4.255607 3.772043 1.073827 8 H 2.694130 2.098334 3.726120 2.548681 1.070838 9 C 1.870662 2.675330 2.403270 2.377214 3.220564 10 C 2.692681 2.986949 3.563220 2.906799 2.880405 11 H 2.399472 3.547266 2.674862 2.616517 4.140779 12 H 2.376150 2.887550 2.618402 3.180292 3.595708 13 C 3.273575 2.927793 4.187388 3.651549 2.457437 14 H 3.221622 3.684704 4.123357 3.069123 3.409416 15 H 4.120290 3.639209 5.107404 4.325712 2.803255 16 H 3.422039 2.823312 4.178000 4.063716 2.579124 6 7 8 9 10 6 H 0.000000 7 H 2.432371 0.000000 8 H 3.045380 1.817167 0.000000 9 C 3.222330 4.069153 3.356846 0.000000 10 C 3.700913 3.589119 2.754403 1.469644 0.000000 11 H 4.121902 5.061374 4.118466 1.080333 2.157085 12 H 3.069985 4.269469 3.999551 1.080223 2.147128 13 C 3.467583 2.787967 2.559310 2.442266 1.328435 14 H 4.545873 4.166886 2.935329 2.181843 1.075960 15 H 4.226557 2.896787 2.672059 3.426300 2.104984 16 H 3.021503 2.676495 3.072932 2.704232 2.099688 11 12 13 14 15 11 H 0.000000 12 H 1.778322 0.000000 13 C 3.356520 2.702274 0.000000 14 H 2.453195 3.060312 2.080743 0.000000 15 H 4.254828 3.769072 1.073980 2.428520 0.000000 16 H 3.727976 2.545459 1.071298 3.045464 1.818413 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5704302 3.6371064 2.3131839 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 227.5527112024 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: "chk.chk" B after Tr= 0.000024 0.000015 -0.000017 Rot= 1.000000 -0.000196 -0.000005 0.000003 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=4724318. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.645364476 A.U. after 11 cycles NFock= 11 Conv=0.21D-08 -V/T= 2.0023 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. 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=4700508. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.24D-02 6.81D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.19D-03 1.19D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.69D-05 8.33D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.39D-07 5.55D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.67D-10 4.27D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.39D-12 2.76D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.62D-14 1.52D-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 0.000739108 -0.006935042 -0.045429108 2 6 -0.002803803 -0.000227030 -0.008313483 3 1 -0.000342843 -0.000587902 -0.001957826 4 1 0.000017033 0.000212850 -0.001416312 5 6 -0.000739622 0.003206450 0.022577675 6 1 0.000267486 -0.000153465 0.000580704 7 1 0.000032216 0.000258456 0.002925025 8 1 -0.000230157 0.000501450 -0.000919385 9 6 0.003672810 0.006294633 0.043795133 10 6 -0.001635029 0.000621318 0.007872808 11 1 -0.000202966 0.000568694 0.001659866 12 1 0.000179195 -0.000189117 0.001451461 13 6 0.000660248 -0.003061251 -0.020404294 14 1 0.000317291 0.000166447 -0.000806218 15 1 0.000136408 -0.000219976 -0.002913176 16 1 -0.000067377 -0.000456516 0.001297128 ------------------------------------------------------------------- Cartesian Forces: Max 0.045429108 RMS 0.010413768 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= -0.0014155247 Current lowest Hessian eigenvalue = 0.0006642212 Pt 13 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007282 at pt 19 Maximum DWI gradient std dev = 0.003680324 at pt 47 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 = 0.31227 NET REACTION COORDINATE UP TO THIS POINT = 3.96108 # 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 1.243801 0.067887 0.897313 2 6 0 -0.005206 0.752813 1.290888 3 1 0 2.144100 0.613280 1.143956 4 1 0 1.309732 -0.946863 1.264301 5 6 0 -1.173394 0.129504 1.237084 6 1 0 0.024855 1.824829 1.374720 7 1 0 -2.106179 0.653266 1.331320 8 1 0 -1.239895 -0.938195 1.192734 9 6 0 1.208498 -0.082140 -0.909691 10 6 0 -0.057439 -0.752998 -1.277653 11 1 0 2.094805 -0.635596 -1.187452 12 1 0 1.272850 0.932734 -1.276720 13 6 0 -1.218485 -0.114992 -1.236261 14 1 0 -0.043304 -1.827072 -1.339237 15 1 0 -2.156842 -0.631658 -1.314599 16 1 0 -1.273634 0.954393 -1.209038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.477851 0.000000 3 H 1.081122 2.158837 0.000000 4 H 1.081085 2.149109 1.773330 0.000000 5 C 2.441735 1.325168 3.353875 2.706515 0.000000 6 H 2.191026 1.075709 2.452001 3.057022 2.080594 7 H 3.428323 2.103718 4.254595 3.772712 1.073916 8 H 2.695965 2.096092 3.723021 2.550647 1.070687 9 C 1.813565 2.648164 2.361446 2.341845 3.213541 10 C 2.664124 2.977851 3.546503 2.892796 2.889302 11 H 2.359098 3.532689 2.645295 2.593129 4.140637 12 H 2.339920 2.873745 2.592450 3.160860 3.598402 13 C 3.263194 2.934554 4.183633 3.651944 2.485809 14 H 3.201510 3.684402 4.111728 3.063313 3.426765 15 H 4.116587 3.651692 5.108078 4.332114 2.838595 16 H 3.400013 2.810547 4.163394 4.050428 2.583409 6 7 8 9 10 6 H 0.000000 7 H 2.432231 0.000000 8 H 3.044177 1.817252 0.000000 9 C 3.202511 4.068174 3.338810 0.000000 10 C 3.699601 3.603006 2.745052 1.479204 0.000000 11 H 4.111339 5.064943 4.108172 1.081205 2.157330 12 H 3.063243 4.277594 3.989044 1.081120 2.147409 13 C 3.482243 2.823241 2.564788 2.449075 1.325440 14 H 4.550449 4.188007 2.938165 2.190047 1.075931 15 H 4.245770 2.941850 2.687280 3.433866 2.103231 16 H 3.019857 2.690210 3.058029 2.706472 2.097385 11 12 13 14 15 11 H 0.000000 12 H 1.772918 0.000000 13 C 3.354295 2.702983 0.000000 14 H 2.452379 3.058219 2.079152 0.000000 15 H 4.253549 3.769821 1.074056 2.428304 0.000000 16 H 3.724904 2.547476 1.071152 3.044209 1.818449 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5704540 3.6578465 2.3201386 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 227.8843780445 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: "chk.chk" B after Tr= 0.000033 0.000012 -0.000014 Rot= 1.000000 -0.000196 -0.000004 0.000003 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=4724359. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.651926879 A.U. after 11 cycles NFock= 11 Conv=0.15D-08 -V/T= 2.0022 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. 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=4700559. 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= 4.19D-02 6.44D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.12D-03 1.11D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.63D-05 9.02D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.38D-07 5.62D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.59D-10 4.83D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.50D-12 2.76D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.70D-14 1.54D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000065703 -0.006193664 -0.041871826 2 6 -0.001744134 -0.000253004 -0.007747273 3 1 -0.000315994 -0.000579573 -0.002016169 4 1 -0.000032819 0.000159657 -0.001575051 5 6 -0.000737273 0.003132932 0.022370106 6 1 0.000385313 -0.000158323 0.000555039 7 1 0.000114395 0.000281989 0.003288070 8 1 -0.000325941 0.000508995 -0.000570520 9 6 0.002509688 0.005669838 0.040404504 10 6 -0.000701929 0.000552326 0.007329473 11 1 -0.000180921 0.000557951 0.001793777 12 1 0.000118316 -0.000146277 0.001569368 13 6 0.000523778 -0.002979607 -0.020409221 14 1 0.000425668 0.000166281 -0.000759393 15 1 0.000204318 -0.000247267 -0.003261363 16 1 -0.000176760 -0.000472255 0.000900478 ------------------------------------------------------------------- Cartesian Forces: Max 0.041871826 RMS 0.009740844 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 = 0.000007159 at pt 19 Maximum DWI gradient std dev = 0.003305512 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 = 0.31226 NET REACTION COORDINATE UP TO THIS POINT = 4.27335 # 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 1.243476 0.063811 0.869417 2 6 0 -0.006154 0.752589 1.285640 3 1 0 2.141826 0.608657 1.127422 4 1 0 1.309233 -0.946315 1.251193 5 6 0 -1.173831 0.131772 1.252721 6 1 0 0.028478 1.823643 1.379303 7 1 0 -2.105073 0.655960 1.360066 8 1 0 -1.242976 -0.934699 1.189215 9 6 0 1.209858 -0.078386 -0.882774 10 6 0 -0.057697 -0.752589 -1.272697 11 1 0 2.093662 -0.631196 -1.172553 12 1 0 1.273567 0.932192 -1.263776 13 6 0 -1.218068 -0.117160 -1.250579 14 1 0 -0.039376 -1.825894 -1.345453 15 1 0 -2.155087 -0.634097 -1.343047 16 1 0 -1.275496 0.951296 -1.202943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486348 0.000000 3 H 1.081877 2.158603 0.000000 4 H 1.081865 2.148884 1.768183 0.000000 5 C 2.448451 1.322863 3.352119 2.707006 0.000000 6 H 2.198457 1.075700 2.450689 3.054409 2.079423 7 H 3.435718 2.102461 4.253530 3.773145 1.074015 8 H 2.698469 2.094270 3.720571 2.552988 1.070595 9 C 1.758273 2.621302 2.319802 2.305861 3.207254 10 C 2.635945 2.968721 3.528663 2.876812 2.899238 11 H 2.318510 3.516646 2.613320 2.566938 4.140119 12 H 2.303367 2.858228 2.564445 3.139288 3.600443 13 C 3.253664 2.942381 4.179783 3.651522 2.516036 14 H 3.181563 3.684064 4.098755 3.055320 3.445280 15 H 4.114887 3.667534 5.109904 4.339248 2.878789 16 H 3.380462 2.800671 4.150433 4.037887 2.590799 6 7 8 9 10 6 H 0.000000 7 H 2.432261 0.000000 8 H 3.043219 1.817305 0.000000 9 C 3.182824 4.069197 3.323072 0.000000 10 C 3.698311 3.620387 2.738441 1.487711 0.000000 11 H 4.099170 5.069547 4.099172 1.081980 2.157107 12 H 3.054636 4.286731 3.979376 1.081891 2.147284 13 C 3.498124 2.863558 2.573244 2.455933 1.323148 14 H 4.555000 4.212664 2.944049 2.197372 1.075924 15 H 4.268446 2.995592 2.708257 3.441441 2.101912 16 H 3.021479 2.710063 3.046384 2.709195 2.095501 11 12 13 14 15 11 H 0.000000 12 H 1.767784 0.000000 13 C 3.352294 2.703620 0.000000 14 H 2.450928 3.055737 2.078000 0.000000 15 H 4.252169 3.770307 1.074141 2.428295 0.000000 16 H 3.722423 2.549860 1.071058 3.043203 1.818456 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5719782 3.6742991 2.3257964 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 228.2139071942 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: "chk.chk" B after Tr= 0.000046 0.000009 -0.000011 Rot= 1.000000 -0.000204 -0.000003 0.000004 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=4724415. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.657989028 A.U. after 11 cycles NFock= 11 Conv=0.15D-08 -V/T= 2.0021 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. 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=4700635. 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 6.04D-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 1.00D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.58D-05 9.57D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.38D-07 5.52D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.32D-10 5.06D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.48D-12 2.66D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.68D-14 1.48D-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 -0.000843753 -0.005318071 -0.036178841 2 6 -0.000858907 -0.000316745 -0.007114848 3 1 -0.000288982 -0.000548554 -0.001893110 4 1 -0.000093506 0.000089624 -0.001585682 5 6 -0.000584597 0.003081932 0.021734929 6 1 0.000484295 -0.000169719 0.000527192 7 1 0.000227554 0.000308140 0.003533871 8 1 -0.000414918 0.000512348 -0.000248172 9 6 0.001328167 0.004906782 0.034873264 10 6 0.000073817 0.000521993 0.006701462 11 1 -0.000164089 0.000524200 0.001735332 12 1 0.000044819 -0.000086619 0.001545960 13 6 0.000545694 -0.002920992 -0.019964507 14 1 0.000518042 0.000172961 -0.000711902 15 1 0.000303087 -0.000275000 -0.003487634 16 1 -0.000276722 -0.000482280 0.000532685 ------------------------------------------------------------------- Cartesian Forces: Max 0.036178841 RMS 0.008667235 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 = 0.000007164 at pt 19 Maximum DWI gradient std dev = 0.003407564 at pt 36 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 = 0.31223 NET REACTION COORDINATE UP TO THIS POINT = 4.58557 # 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 1.242531 0.059902 0.843042 2 6 0 -0.006577 0.752298 1.280274 3 1 0 2.139446 0.603753 1.110683 4 1 0 1.308023 -0.946269 1.236922 5 6 0 -1.174167 0.134296 1.269854 6 1 0 0.033383 1.822228 1.384186 7 1 0 -2.102857 0.659411 1.394468 8 1 0 -1.247230 -0.930638 1.188216 9 6 0 1.210493 -0.074758 -0.857387 10 6 0 -0.057422 -0.752160 -1.267664 11 1 0 2.092425 -0.626557 -1.157097 12 1 0 1.273609 0.932086 -1.249988 13 6 0 -1.217536 -0.119565 -1.266359 14 1 0 -0.034174 -1.824528 -1.352005 15 1 0 -2.152279 -0.637264 -1.376906 16 1 0 -1.278460 0.947614 -1.199438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493604 0.000000 3 H 1.082526 2.157833 0.000000 4 H 1.082503 2.148298 1.763454 0.000000 5 C 2.455225 1.321098 3.350486 2.707392 0.000000 6 H 2.204692 1.075707 2.448466 3.051388 2.078549 7 H 3.443124 2.101442 4.252148 3.773212 1.074123 8 H 2.701708 2.092837 3.718863 2.555765 1.070555 9 C 1.706053 2.595164 2.279612 2.270501 3.202415 10 C 2.608525 2.959387 3.510167 2.859208 2.910656 11 H 2.279058 3.499690 2.580447 2.539455 4.140002 12 H 2.267696 2.841378 2.535793 3.116749 3.602455 13 C 3.245567 2.951594 4.176463 3.650795 2.549255 14 H 3.162165 3.683706 4.084852 3.045550 3.465648 15 H 4.115695 3.687211 5.113427 4.347560 2.925294 16 H 3.363801 2.793709 4.139684 4.026480 2.601878 6 7 8 9 10 6 H 0.000000 7 H 2.432236 0.000000 8 H 3.042474 1.817386 0.000000 9 C 3.163667 4.072854 3.310201 0.000000 10 C 3.697030 3.641879 2.734748 1.494929 0.000000 11 H 4.085869 5.075883 4.092220 1.082642 2.156350 12 H 3.044567 4.297444 3.971047 1.082522 2.146774 13 C 3.515785 2.910429 2.585278 2.462639 1.321379 14 H 4.559620 4.241758 2.953518 2.203530 1.075931 15 H 4.295329 3.060118 2.735879 3.448848 2.100848 16 H 3.026714 2.736976 3.038042 2.712404 2.093997 11 12 13 14 15 11 H 0.000000 12 H 1.763082 0.000000 13 C 3.350346 2.704078 0.000000 14 H 2.448581 3.052806 2.077157 0.000000 15 H 4.250406 3.770368 1.074234 2.428289 0.000000 16 H 3.720575 2.552617 1.071009 3.042417 1.818486 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5754196 3.6844928 2.3295845 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 228.5261297028 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: "chk.chk" B after Tr= 0.000064 0.000006 -0.000008 Rot= 1.000000 -0.000216 -0.000003 0.000005 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=4724400. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.663315451 A.U. after 11 cycles NFock= 11 Conv=0.19D-08 -V/T= 2.0019 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. 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=4700614. 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= 4.16D-02 5.62D-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= 2.00D-03 1.02D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.54D-05 9.92D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.38D-07 5.29D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.89D-10 4.86D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.35D-12 2.53D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.57D-14 1.48D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001480199 -0.004370679 -0.028574481 2 6 -0.000202811 -0.000347806 -0.006211163 3 1 -0.000258844 -0.000499651 -0.001582403 4 1 -0.000163675 0.000010670 -0.001428605 5 6 -0.000329923 0.003060706 0.020735548 6 1 0.000550467 -0.000177188 0.000481693 7 1 0.000365048 0.000330758 0.003625264 8 1 -0.000486288 0.000509813 0.000058138 9 6 0.000254409 0.004065559 0.027425539 10 6 0.000629107 0.000462312 0.005793324 11 1 -0.000149960 0.000472791 0.001477412 12 1 -0.000040284 -0.000016782 0.001363873 13 6 0.000665831 -0.002894938 -0.019142927 14 1 0.000579837 0.000176749 -0.000646373 15 1 0.000424721 -0.000297223 -0.003557383 16 1 -0.000357435 -0.000485093 0.000182545 ------------------------------------------------------------------- Cartesian Forces: Max 0.028574481 RMS 0.007262794 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 = 0.000006991 at pt 28 Maximum DWI gradient std dev = 0.004181084 at pt 36 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 = 0.31210 NET REACTION COORDINATE UP TO THIS POINT = 4.89768 # 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 1.240888 0.056108 0.819332 2 6 0 -0.006533 0.751969 1.274895 3 1 0 2.136901 0.598441 1.095078 4 1 0 1.305703 -0.946983 1.222394 5 6 0 -1.174303 0.137297 1.289364 6 1 0 0.039766 1.820575 1.389419 7 1 0 -2.098985 0.664045 1.435958 8 1 0 -1.252973 -0.925787 1.190489 9 6 0 1.210326 -0.071207 -0.834716 10 6 0 -0.056639 -0.751748 -1.262692 11 1 0 2.091028 -0.621576 -1.142488 12 1 0 1.272613 0.932662 -1.236280 13 6 0 -1.216757 -0.122420 -1.284409 14 1 0 -0.027474 -1.822974 -1.359007 15 1 0 -2.147888 -0.641535 -1.417486 16 1 0 -1.282753 0.943147 -1.199193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499274 0.000000 3 H 1.083051 2.156436 0.000000 4 H 1.082983 2.147361 1.759385 0.000000 5 C 2.461843 1.319741 3.348801 2.707503 0.000000 6 H 2.209307 1.075722 2.445040 3.047929 2.077835 7 H 3.450300 2.100482 4.250086 3.772654 1.074240 8 H 2.705775 2.091794 3.718013 2.558962 1.070567 9 C 1.659222 2.570763 2.243006 2.237808 3.200257 10 C 2.582834 2.950089 3.491950 2.840730 2.924477 11 H 2.242928 3.482833 2.548970 2.513024 4.141518 12 H 2.234926 2.823980 2.508770 3.095035 3.605396 13 C 3.240003 2.962977 4.174760 3.650585 2.587192 14 H 3.144018 3.683505 4.070664 3.034527 3.488803 15 H 4.119935 3.711626 5.119564 4.357700 2.980182 16 H 3.351126 2.790412 4.132376 4.017061 2.618029 6 7 8 9 10 6 H 0.000000 7 H 2.431869 0.000000 8 H 3.041916 1.817569 0.000000 9 C 3.145763 4.080208 3.301455 0.000000 10 C 3.695922 3.668564 2.734886 1.500500 0.000000 11 H 4.072140 5.085018 4.088724 1.083174 2.154963 12 H 3.033579 4.310532 3.965050 1.082998 2.145890 13 C 3.536020 2.966016 2.602274 2.468923 1.320000 14 H 4.564408 4.276476 2.967612 2.208103 1.075942 15 H 4.327417 3.138323 2.771859 3.455792 2.099864 16 H 3.036421 2.772752 3.033873 2.716100 2.092859 11 12 13 14 15 11 H 0.000000 12 H 1.759049 0.000000 13 C 3.348244 2.704159 0.000000 14 H 2.445054 3.049396 2.076498 0.000000 15 H 4.247873 3.769716 1.074335 2.428039 0.000000 16 H 3.719405 2.555656 1.071004 3.041824 1.818606 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5811720 3.6847858 2.3303212 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 228.7816965643 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: "chk.chk" B after Tr= 0.000083 0.000003 -0.000003 Rot= 1.000000 -0.000228 -0.000002 0.000007 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=4724444. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.667736372 A.U. after 11 cycles NFock= 11 Conv=0.22D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700675. 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 5.24D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.95D-03 1.02D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.50D-05 1.01D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.38D-07 4.98D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.37D-10 4.40D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.17D-12 2.61D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.44D-14 1.48D-08. InvSVY: IOpt=1 It= 1 EMax= 5.27D-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 -0.001874598 -0.003421282 -0.019718700 2 6 0.000187045 -0.000282095 -0.004853086 3 1 -0.000221689 -0.000440973 -0.001115150 4 1 -0.000238189 -0.000069860 -0.001123695 5 6 -0.000036525 0.003073538 0.019381523 6 1 0.000568919 -0.000169412 0.000411104 7 1 0.000514461 0.000341034 0.003517138 8 1 -0.000525808 0.000497469 0.000355775 9 6 -0.000583685 0.003211146 0.018721485 10 6 0.000919850 0.000312882 0.004431127 11 1 -0.000133194 0.000412824 0.001050598 12 1 -0.000131578 0.000057358 0.001045349 13 6 0.000810481 -0.002906481 -0.017964116 14 1 0.000595333 0.000166733 -0.000553407 15 1 0.000555304 -0.000306270 -0.003427943 16 1 -0.000406127 -0.000476610 -0.000157999 ------------------------------------------------------------------- Cartesian Forces: Max 0.019718700 RMS 0.005698578 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 = 0.000005987 at pt 28 Maximum DWI gradient std dev = 0.005877009 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 = 0.31178 NET REACTION COORDINATE UP TO THIS POINT = 5.20946 # 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 1.238513 0.052401 0.800246 2 6 0 -0.006094 0.751733 1.270076 3 1 0 2.134220 0.592511 1.082768 4 1 0 1.301693 -0.948803 1.209059 5 6 0 -1.174128 0.141070 1.312188 6 1 0 0.047654 1.818855 1.394868 7 1 0 -2.092850 0.670408 1.485370 8 1 0 -1.260421 -0.919912 1.197571 9 6 0 1.209299 -0.067706 -0.816764 10 6 0 -0.055396 -0.751500 -1.258391 11 1 0 2.089477 -0.616054 -1.130924 12 1 0 1.270028 0.934265 -1.224102 13 6 0 -1.215613 -0.126011 -1.305602 14 1 0 -0.019222 -1.821405 -1.366343 15 1 0 -2.141359 -0.647397 -1.465440 16 1 0 -1.288509 0.937682 -1.203712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502948 0.000000 3 H 1.083434 2.154386 0.000000 4 H 1.083295 2.146125 1.756332 0.000000 5 C 2.467951 1.318706 3.346879 2.707055 0.000000 6 H 2.211805 1.075737 2.440304 3.044186 2.077149 7 H 3.456777 2.099408 4.246914 3.771089 1.074355 8 H 2.710707 2.091170 3.718090 2.562303 1.070639 9 C 1.621728 2.550209 2.213501 2.211070 3.202616 10 C 2.560946 2.941987 3.475890 2.822929 2.942128 11 H 2.213683 3.468006 2.522512 2.491355 4.146463 12 H 2.208317 2.807620 2.487021 3.076885 3.610516 13 C 3.238698 2.977833 4.176358 3.652031 2.631706 14 H 3.128443 3.684009 4.057395 3.023069 3.515629 15 H 4.128751 3.741654 5.129455 4.370171 3.045068 16 H 3.344460 2.792632 4.130643 4.011164 2.641482 6 7 8 9 10 6 H 0.000000 7 H 2.430818 0.000000 8 H 3.041518 1.817934 0.000000 9 C 3.130471 4.092532 3.298988 0.000000 10 C 3.695555 3.701521 2.740839 1.504016 0.000000 11 H 4.059243 5.098219 4.090971 1.083557 2.152923 12 H 3.022533 4.326639 3.963035 1.083308 2.144697 13 C 3.559619 3.032054 2.626435 2.474381 1.318927 14 H 4.569492 4.317560 2.987795 2.210602 1.075946 15 H 4.365266 3.232065 2.818145 3.461753 2.098796 16 H 3.051953 2.819497 3.036051 2.720217 2.092103 11 12 13 14 15 11 H 0.000000 12 H 1.756038 0.000000 13 C 3.345785 2.703560 0.000000 14 H 2.440268 3.045671 2.075909 0.000000 15 H 4.244156 3.767951 1.074428 2.427257 0.000000 16 H 3.718896 2.558620 1.071046 3.041398 1.818882 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5894359 3.6696343 2.3260601 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 228.9054544224 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: "chk.chk" B after Tr= 0.000097 0.000003 0.000005 Rot= 1.000000 -0.000228 -0.000002 0.000010 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=4724457. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.671232925 A.U. after 11 cycles NFock= 11 Conv=0.19D-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=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= 4.20D-02 4.92D-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= 1.90D-03 1.00D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.47D-05 1.02D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.38D-07 4.67D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.18D-10 4.28D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.98D-12 2.67D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-14 1.43D-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 -0.001967266 -0.002596510 -0.011230586 2 6 0.000308705 -0.000085525 -0.002984396 3 1 -0.000176265 -0.000388394 -0.000595105 4 1 -0.000303939 -0.000138702 -0.000751366 5 6 0.000221161 0.003117230 0.017678141 6 1 0.000529304 -0.000134968 0.000319107 7 1 0.000643761 0.000331559 0.003173970 8 1 -0.000515576 0.000467377 0.000634495 9 6 -0.001065819 0.002462357 0.010379591 10 6 0.000940233 0.000047288 0.002569114 11 1 -0.000108199 0.000361342 0.000558427 12 1 -0.000214570 0.000123948 0.000671892 13 6 0.000901055 -0.002952662 -0.016441994 14 1 0.000552899 0.000131031 -0.000435410 15 1 0.000661379 -0.000297448 -0.003067702 16 1 -0.000406862 -0.000447923 -0.000478177 ------------------------------------------------------------------- Cartesian Forces: Max 0.017678141 RMS 0.004319118 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 = 0.000003656 at pt 33 Maximum DWI gradient std dev = 0.008267068 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 = 0.31117 NET REACTION COORDINATE UP TO THIS POINT = 5.52062 # 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 1.235551 0.048789 0.787634 2 6 0 -0.005392 0.751850 1.267062 3 1 0 2.131636 0.585711 1.075933 4 1 0 1.295599 -0.951944 1.198524 5 6 0 -1.173573 0.145823 1.338245 6 1 0 0.056459 1.817550 1.400061 7 1 0 -2.084402 0.678749 1.540072 8 1 0 -1.269104 -0.913074 1.211086 9 6 0 1.207528 -0.064259 -0.805369 10 6 0 -0.053849 -0.751684 -1.256009 11 1 0 2.087979 -0.609713 -1.124614 12 1 0 1.265436 0.937140 -1.214966 13 6 0 -1.214092 -0.130547 -1.329876 14 1 0 -0.010013 -1.820294 -1.373427 15 1 0 -2.132746 -0.655072 -1.518022 16 1 0 -1.295286 0.931283 -1.214728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504688 0.000000 3 H 1.083683 2.151981 0.000000 4 H 1.083468 2.144805 1.754529 0.000000 5 C 2.473149 1.317946 3.344654 2.705813 0.000000 6 H 2.212203 1.075747 2.434922 3.040754 2.076408 7 H 3.461951 2.098133 4.242529 3.768318 1.074409 8 H 2.716209 2.090950 3.718824 2.565028 1.070774 9 C 1.597255 2.536174 2.194477 2.193474 3.210741 10 C 2.545543 2.937490 3.464523 2.808175 2.964701 11 H 2.194755 3.457769 2.504666 2.478297 4.156227 12 H 2.190997 2.794602 2.474272 3.065042 3.618540 13 C 3.242956 2.997277 4.182683 3.655960 2.682702 14 H 3.116904 3.686207 4.046589 3.012239 3.545793 15 H 4.142089 3.776474 5.143257 4.384211 3.117644 16 H 3.345652 2.802732 4.136464 4.010363 2.673842 6 7 8 9 10 6 H 0.000000 7 H 2.428941 0.000000 8 H 3.041239 1.818473 0.000000 9 C 3.119309 4.109740 3.304585 0.000000 10 C 3.697004 3.739967 2.754895 1.505557 0.000000 11 H 4.048785 5.115608 4.100917 1.083804 2.150546 12 H 3.012493 4.344930 3.966473 1.083477 2.143437 13 C 3.586354 3.106285 2.659297 2.478658 1.318116 14 H 4.574993 4.363116 3.014641 2.211053 1.075935 15 H 4.407004 3.336669 2.874104 3.466175 2.097569 16 H 3.074053 2.876700 3.047443 2.724474 2.091709 11 12 13 14 15 11 H 0.000000 12 H 1.754278 0.000000 13 C 3.342963 2.702077 0.000000 14 H 2.434951 3.042256 2.075318 0.000000 15 H 4.239262 3.764920 1.074453 2.425829 0.000000 16 H 3.718772 2.560728 1.071137 3.041099 1.819299 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5997455 3.6350756 2.3151596 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 228.8167390636 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: "chk.chk" B after Tr= 0.000099 0.000004 0.000016 Rot= 1.000000 -0.000198 -0.000003 0.000013 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=4724415. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.673993179 A.U. after 11 cycles NFock= 11 Conv=0.16D-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=4700639. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.21D-02 4.84D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.86D-03 9.74D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.43D-05 1.01D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.37D-07 4.60D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.10D-10 4.22D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.78D-12 2.76D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.31D-14 1.34D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001837577 -0.002048390 -0.005306024 2 6 0.000273123 0.000186460 -0.000945442 3 1 -0.000129503 -0.000360654 -0.000196842 4 1 -0.000342931 -0.000178027 -0.000448900 5 6 0.000396380 0.003150023 0.015742355 6 1 0.000446672 -0.000074488 0.000228437 7 1 0.000686880 0.000315259 0.002651273 8 1 -0.000448634 0.000413536 0.000847834 9 6 -0.001200050 0.001964231 0.004591935 10 6 0.000803306 -0.000266684 0.000556698 11 1 -0.000075982 0.000337155 0.000176703 12 1 -0.000268753 0.000165198 0.000377591 13 6 0.000906053 -0.002993325 -0.014692752 14 1 0.000466331 0.000068672 -0.000316953 15 1 0.000678867 -0.000286508 -0.002537639 16 1 -0.000354182 -0.000392458 -0.000728274 ------------------------------------------------------------------- Cartesian Forces: Max 0.015742355 RMS 0.003432967 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 = 0.000001089 at pt 32 Maximum DWI gradient std dev = 0.009819098 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 = 0.31095 NET REACTION COORDINATE UP TO THIS POINT = 5.83157 # 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 1.232244 0.045202 0.780705 2 6 0 -0.004548 0.752512 1.266864 3 1 0 2.129439 0.577797 1.074177 4 1 0 1.287709 -0.956221 1.190830 5 6 0 -1.172667 0.151482 1.366020 6 1 0 0.065253 1.817147 1.404545 7 1 0 -2.074654 0.688638 1.594284 8 1 0 -1.277768 -0.905721 1.230893 9 6 0 1.205282 -0.060800 -0.799665 10 6 0 -0.052178 -0.752480 -1.256510 11 1 0 2.086839 -0.602251 -1.123203 12 1 0 1.259067 0.941152 -1.208732 13 6 0 -1.212326 -0.135968 -1.355846 14 1 0 -0.000825 -1.820111 -1.379606 15 1 0 -2.123126 -0.664192 -1.569587 16 1 0 -1.302009 0.924382 -1.232277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505421 0.000000 3 H 1.083854 2.149780 0.000000 4 H 1.083572 2.143706 1.753662 0.000000 5 C 2.477395 1.317410 3.342278 2.703913 0.000000 6 H 2.211523 1.075768 2.430225 3.038362 2.075662 7 H 3.465760 2.096812 4.237593 3.764813 1.074347 8 H 2.721597 2.090961 3.719468 2.566287 1.070973 9 C 1.584151 2.528974 2.184756 2.184181 3.223336 10 C 2.536983 2.938483 3.458496 2.797549 2.991706 11 H 2.185039 3.452782 2.494556 2.473591 4.169979 12 H 2.182042 2.785837 2.470071 3.059207 3.628533 13 C 3.251707 3.021048 4.193073 3.661768 2.737289 14 H 3.109148 3.690827 4.038445 3.002294 3.577548 15 H 4.157599 3.813251 5.159102 4.397611 3.191627 16 H 3.353728 2.821108 4.149058 4.014318 2.713899 6 7 8 9 10 6 H 0.000000 7 H 2.426672 0.000000 8 H 3.041031 1.819082 0.000000 9 C 3.112056 4.129241 3.317016 0.000000 10 C 3.701079 3.780774 2.777180 1.506099 0.000000 11 H 4.041016 5.135090 4.117577 1.083969 2.148426 12 H 3.003627 4.362838 3.974700 1.083575 2.142436 13 C 3.614779 3.182271 2.699634 2.481897 1.317534 14 H 4.580994 4.408923 3.046538 2.210475 1.075930 15 H 4.448765 3.441305 2.935244 3.469173 2.096339 16 H 3.101494 2.939728 3.068724 2.728414 2.091537 11 12 13 14 15 11 H 0.000000 12 H 1.753458 0.000000 13 C 3.340064 2.699928 0.000000 14 H 2.430487 3.039917 2.074761 0.000000 15 H 4.234017 3.761193 1.074367 2.424129 0.000000 16 H 3.718440 2.561239 1.071286 3.040892 1.819774 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6112720 3.5845845 2.2984615 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 228.5219515664 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: "chk.chk" B after Tr= 0.000089 0.000006 0.000029 Rot= 1.000000 -0.000142 -0.000004 0.000015 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=4724387. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.676274849 A.U. after 10 cycles NFock= 10 Conv=0.89D-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=4700601. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.24D-02 4.84D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.83D-03 9.33D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.40D-05 1.01D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.36D-07 4.52D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.04D-10 4.11D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.60D-12 2.79D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-14 1.34D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001690850 -0.001773793 -0.002381148 2 6 0.000260066 0.000409813 0.000648069 3 1 -0.000092684 -0.000357383 -0.000004237 4 1 -0.000352760 -0.000188129 -0.000288169 5 6 0.000514882 0.003101912 0.013801448 6 1 0.000364196 -0.000015801 0.000163639 7 1 0.000617621 0.000314888 0.002118750 8 1 -0.000352466 0.000351410 0.000951252 9 6 -0.001197523 0.001717374 0.001790463 10 6 0.000695307 -0.000501165 -0.000992385 11 1 -0.000046951 0.000337962 -0.000007015 12 1 -0.000290241 0.000178858 0.000228012 13 6 0.000876862 -0.002960599 -0.012931476 14 1 0.000379238 0.000007558 -0.000227692 15 1 0.000590235 -0.000294009 -0.002009124 16 1 -0.000274931 -0.000328897 -0.000860388 ------------------------------------------------------------------- Cartesian Forces: Max 0.013801448 RMS 0.002927244 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 = 0.000000183 at pt 75 Maximum DWI gradient std dev = 0.009541845 at pt 47 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 = 0.31156 NET REACTION COORDINATE UP TO THIS POINT = 6.14313 # 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 1.228626 0.041460 0.776961 2 6 0 -0.003536 0.753675 1.269331 3 1 0 2.127685 0.568561 1.075140 4 1 0 1.278513 -0.961369 1.184570 5 6 0 -1.171454 0.157859 1.394218 6 1 0 0.073770 1.817666 1.408351 7 1 0 -2.064662 0.699549 1.644687 8 1 0 -1.285535 -0.898177 1.255310 9 6 0 1.202653 -0.057159 -0.797092 10 6 0 -0.050397 -0.753807 -1.259684 11 1 0 2.086150 -0.593441 -1.124385 12 1 0 1.251383 0.946062 -1.203872 13 6 0 -1.210414 -0.142107 -1.382320 14 1 0 0.008033 -1.820858 -1.384832 15 1 0 -2.113521 -0.674336 -1.617101 16 1 0 -1.307977 0.917277 -1.254714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505955 0.000000 3 H 1.083999 2.148041 0.000000 4 H 1.083652 2.142945 1.753213 0.000000 5 C 2.480915 1.317052 3.339882 2.701660 0.000000 6 H 2.210713 1.075816 2.426904 3.037190 2.075028 7 H 3.468684 2.095724 4.232885 3.761273 1.074235 8 H 2.726306 2.091013 3.719389 2.565802 1.071225 9 C 1.577353 2.526351 2.180015 2.179526 3.237971 10 C 2.533036 2.944591 3.456024 2.789886 3.021771 11 H 2.180267 3.451288 2.487948 2.473645 4.185666 12 H 2.177733 2.780031 2.470690 3.056745 3.638884 13 C 3.262683 3.047988 4.205599 3.668088 2.792966 14 H 3.103454 3.697694 4.031590 2.992436 3.609659 15 H 4.172989 3.850031 5.175016 4.408814 3.263140 16 H 3.365875 2.845899 4.165766 4.021114 2.759021 6 7 8 9 10 6 H 0.000000 7 H 2.424650 0.000000 8 H 3.040878 1.819720 0.000000 9 C 3.106980 4.148522 3.333278 0.000000 10 C 3.707600 3.821632 2.805638 1.506467 0.000000 11 H 4.034584 5.154495 4.138124 1.084107 2.146825 12 H 2.995025 4.378494 3.985568 1.083651 2.141798 13 C 3.643855 3.255901 2.744882 2.484471 1.317139 14 H 4.587489 4.452696 3.081398 2.209794 1.075953 15 H 4.488616 3.539662 2.997734 3.471358 2.095362 16 H 3.132386 3.004414 3.097838 2.731704 2.091424 11 12 13 14 15 11 H 0.000000 12 H 1.753062 0.000000 13 C 3.337299 2.697480 0.000000 14 H 2.427541 3.038835 2.074325 0.000000 15 H 4.229249 3.757529 1.074240 2.422695 0.000000 16 H 3.717440 2.560027 1.071493 3.040757 1.820291 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6239582 3.5253407 2.2783646 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 228.1014941329 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: "chk.chk" B after Tr= 0.000080 0.000006 0.000037 Rot= 1.000000 -0.000088 -0.000004 0.000016 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=4724288. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.678238087 A.U. after 10 cycles NFock= 10 Conv=0.79D-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=4700470. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.26D-02 4.87D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.80D-03 8.90D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.37D-05 1.00D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.35D-07 4.49D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.00D-10 4.08D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.46D-12 2.80D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.35D-14 1.33D-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 -0.001614813 -0.001648571 -0.001169099 2 6 0.000306107 0.000524236 0.001558493 3 1 -0.000070173 -0.000362323 0.000056163 4 1 -0.000348097 -0.000185893 -0.000223336 5 6 0.000608782 0.002969412 0.012006388 6 1 0.000306109 0.000017155 0.000123585 7 1 0.000510423 0.000319217 0.001688374 8 1 -0.000264601 0.000302643 0.000958661 9 6 -0.001207867 0.001607979 0.000688548 10 6 0.000658419 -0.000607387 -0.001851438 11 1 -0.000029653 0.000345943 -0.000062398 12 1 -0.000294364 0.000179686 0.000173949 13 6 0.000852484 -0.002849121 -0.011298843 14 1 0.000317272 -0.000026355 -0.000169864 15 1 0.000474524 -0.000305025 -0.001590852 16 1 -0.000204553 -0.000281595 -0.000888332 ------------------------------------------------------------------- Cartesian Forces: Max 0.012006388 RMS 0.002569853 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 = 0.000000462 at pt 69 Maximum DWI gradient std dev = 0.008180440 at pt 35 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 = 0.31204 NET REACTION COORDINATE UP TO THIS POINT = 6.45517 # 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 1.224620 0.037406 0.774702 2 6 0 -0.002285 0.755172 1.273700 3 1 0 2.126248 0.557908 1.077184 4 1 0 1.268221 -0.967285 1.178622 5 6 0 -1.169936 0.164804 1.422254 6 1 0 0.082224 1.818819 1.411661 7 1 0 -2.054780 0.711217 1.691047 8 1 0 -1.292270 -0.890499 1.282642 9 6 0 1.199591 -0.053189 -0.795913 10 6 0 -0.048448 -0.755465 -1.264736 11 1 0 2.085777 -0.583200 -1.126558 12 1 0 1.242592 0.951771 -1.199212 13 6 0 -1.208366 -0.148828 -1.408761 14 1 0 0.016778 -1.822231 -1.389345 15 1 0 -2.104209 -0.685309 -1.660588 16 1 0 -1.313158 0.910002 -1.280287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506480 0.000000 3 H 1.084136 2.146668 0.000000 4 H 1.083723 2.142448 1.752915 0.000000 5 C 2.483838 1.316819 3.337429 2.699183 0.000000 6 H 2.210027 1.075881 2.424832 3.036984 2.074556 7 H 3.471048 2.094958 4.228632 3.757963 1.074135 8 H 2.730155 2.091022 3.718381 2.563753 1.071504 9 C 1.573425 2.526113 2.177297 2.176940 3.253067 10 C 2.531532 2.954287 3.455263 2.783609 3.053612 11 H 2.177506 3.451446 2.481984 2.475838 4.201859 12 H 2.175482 2.775547 2.473451 3.055736 3.648519 13 C 3.274388 3.076922 4.218892 3.673949 2.848594 14 H 3.098425 3.706101 4.024760 2.981862 3.641660 15 H 4.187369 3.886273 5.190159 4.417454 3.331588 16 H 3.380048 2.874927 4.184633 4.029138 2.807055 6 7 8 9 10 6 H 0.000000 7 H 2.423144 0.000000 8 H 3.040770 1.820359 0.000000 9 C 3.102629 4.166559 3.351246 0.000000 10 C 3.715793 3.861759 2.838039 1.506847 0.000000 11 H 4.028210 5.172874 4.160515 1.084234 2.145620 12 H 2.985780 4.391369 3.997384 1.083717 2.141432 13 C 3.673151 3.326395 2.792986 2.486562 1.316876 14 H 4.594254 4.494277 3.117892 2.209236 1.075998 15 H 4.526573 3.631279 3.060058 3.473087 2.094701 16 H 3.165378 3.068932 3.132227 2.734276 2.091296 11 12 13 14 15 11 H 0.000000 12 H 1.752819 0.000000 13 C 3.334621 2.694888 0.000000 14 H 2.425905 3.038726 2.074037 0.000000 15 H 4.225115 3.754194 1.074133 2.421724 0.000000 16 H 3.715649 2.557376 1.071732 3.040678 1.820827 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6382600 3.4625681 2.2567934 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 227.6269148363 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: "chk.chk" B after Tr= 0.000073 0.000005 0.000041 Rot= 1.000000 -0.000052 -0.000005 0.000015 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=4724259. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.679955398 A.U. after 10 cycles NFock= 10 Conv=0.70D-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= 4.27D-02 4.90D-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= 1.77D-03 8.55D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.34D-05 9.89D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-07 4.54D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.96D-10 4.04D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.45D-12 2.78D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.36D-14 1.33D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-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 -0.001565996 -0.001587693 -0.000655879 2 6 0.000361445 0.000544783 0.001933057 3 1 -0.000059223 -0.000366011 0.000068610 4 1 -0.000339592 -0.000179958 -0.000197973 5 6 0.000677165 0.002790318 0.010410327 6 1 0.000267750 0.000027605 0.000095421 7 1 0.000422468 0.000315000 0.001366808 8 1 -0.000199051 0.000269201 0.000911314 9 6 -0.001225561 0.001557415 0.000274155 10 6 0.000643462 -0.000612035 -0.002177278 11 1 -0.000023846 0.000351588 -0.000071626 12 1 -0.000292967 0.000176169 0.000158419 13 6 0.000827372 -0.002693011 -0.009843996 14 1 0.000276389 -0.000036104 -0.000130705 15 1 0.000385505 -0.000305757 -0.001285648 16 1 -0.000155319 -0.000251507 -0.000855007 ------------------------------------------------------------------- Cartesian Forces: Max 0.010410327 RMS 0.002269078 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 = 0.000000508 at pt 69 Maximum DWI gradient std dev = 0.007004069 at pt 47 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 = 0.31222 NET REACTION COORDINATE UP TO THIS POINT = 6.76740 # 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 1.220212 0.032934 0.773162 2 6 0 -0.000772 0.756836 1.279226 3 1 0 2.124986 0.545803 1.079733 4 1 0 1.256857 -0.973953 1.172458 5 6 0 -1.168111 0.172208 1.449906 6 1 0 0.090826 1.820312 1.414505 7 1 0 -2.044949 0.723544 1.734126 8 1 0 -1.298173 -0.882651 1.311775 9 6 0 1.196079 -0.048786 -0.795334 10 6 0 -0.046314 -0.757269 -1.270912 11 1 0 2.085544 -0.571510 -1.129163 12 1 0 1.232713 0.958264 -1.194191 13 6 0 -1.206180 -0.156036 -1.434970 14 1 0 0.025636 -1.823916 -1.393283 15 1 0 -2.095067 -0.697046 -1.701004 16 1 0 -1.317808 0.902503 -1.307794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506963 0.000000 3 H 1.084267 2.145502 0.000000 4 H 1.083790 2.142116 1.752685 0.000000 5 C 2.486256 1.316663 3.334830 2.696503 0.000000 6 H 2.209425 1.075952 2.423686 3.037455 2.074229 7 H 3.472992 2.094445 4.224710 3.754848 1.074056 8 H 2.733251 2.090986 3.716495 2.560453 1.071785 9 C 1.570809 2.526911 2.175381 2.175278 3.267925 10 C 2.531155 2.966107 3.455151 2.777636 3.086294 11 H 2.175544 3.452181 2.475716 2.479142 4.217936 12 H 2.174136 2.771254 2.477298 3.055335 3.656923 13 C 3.286174 3.106961 4.232373 3.678889 2.903740 14 H 3.093281 3.715276 4.017293 2.970079 3.673318 15 H 4.200648 3.921940 5.204423 4.423670 3.397512 16 H 3.395302 2.906626 4.204801 4.037528 2.856685 6 7 8 9 10 6 H 0.000000 7 H 2.422105 0.000000 8 H 3.040704 1.820966 0.000000 9 C 3.098145 4.183171 3.369945 0.000000 10 C 3.724808 3.900975 2.872829 1.507203 0.000000 11 H 4.021189 5.190044 4.183841 1.084357 2.144625 12 H 2.975286 4.401500 4.009266 1.083780 2.141226 13 C 3.702389 3.394166 2.842717 2.488269 1.316695 14 H 4.600904 4.534044 3.155279 2.208747 1.076051 15 H 4.563071 3.717622 3.121911 3.474495 2.094277 16 H 3.199615 3.132737 3.170063 2.736273 2.091148 11 12 13 14 15 11 H 0.000000 12 H 1.752643 0.000000 13 C 3.331904 2.692181 0.000000 14 H 2.425180 3.039276 2.073869 0.000000 15 H 4.221406 3.751137 1.074051 2.421138 0.000000 16 H 3.713142 2.553658 1.071979 3.040643 1.821346 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6544367 3.3991330 2.2348460 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 227.1392209747 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: "chk.chk" B after Tr= 0.000064 0.000003 0.000041 Rot= 1.000000 -0.000030 -0.000005 0.000014 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=4724216. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.681465882 A.U. after 10 cycles NFock= 10 Conv=0.59D-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=4700371. 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 4.94D-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= 1.76D-03 8.50D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.32D-05 9.77D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.32D-07 4.59D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.91D-10 4.03D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.44D-12 2.77D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.36D-14 1.35D-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 -0.001501611 -0.001550657 -0.000406024 2 6 0.000396424 0.000505041 0.001988275 3 1 -0.000055280 -0.000366147 0.000069667 4 1 -0.000329396 -0.000171615 -0.000185986 5 6 0.000716281 0.002592108 0.009019072 6 1 0.000239259 0.000026011 0.000070182 7 1 0.000360540 0.000302819 0.001124792 8 1 -0.000153036 0.000245165 0.000841861 9 6 -0.001219689 0.001527565 0.000112675 10 6 0.000619070 -0.000554856 -0.002191161 11 1 -0.000025115 0.000353106 -0.000070392 12 1 -0.000288975 0.000169900 0.000155397 13 6 0.000792661 -0.002517076 -0.008572547 14 1 0.000246586 -0.000032965 -0.000099686 15 1 0.000325977 -0.000297211 -0.001061155 16 1 -0.000123696 -0.000231188 -0.000794972 ------------------------------------------------------------------- Cartesian Forces: Max 0.009019072 RMS 0.002002917 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 = 0.000000488 at pt 68 Maximum DWI gradient std dev = 0.006483816 at pt 71 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 = 0.31229 NET REACTION COORDINATE UP TO THIS POINT = 7.07969 # 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 1.215449 0.027976 0.772022 2 6 0 0.000985 0.758530 1.285377 3 1 0 2.123804 0.532248 1.082687 4 1 0 1.244427 -0.981373 1.165867 5 6 0 -1.165996 0.179996 1.477111 6 1 0 0.099659 1.821937 1.416751 7 1 0 -2.035034 0.736512 1.774633 8 1 0 -1.303477 -0.874605 1.342129 9 6 0 1.192151 -0.043888 -0.795018 10 6 0 -0.044015 -0.759072 -1.277680 11 1 0 2.085325 -0.558376 -1.132107 12 1 0 1.221744 0.965544 -1.188563 13 6 0 -1.203869 -0.163660 -1.460890 14 1 0 0.034716 -1.825685 -1.396618 15 1 0 -2.085920 -0.709538 -1.739181 16 1 0 -1.322190 0.894735 -1.336587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507370 0.000000 3 H 1.084395 2.144446 0.000000 4 H 1.083854 2.141890 1.752504 0.000000 5 C 2.488280 1.316552 3.332032 2.693657 0.000000 6 H 2.208836 1.076025 2.423234 3.038418 2.074005 7 H 3.474606 2.094094 4.220953 3.751878 1.073991 8 H 2.735811 2.090926 3.713866 2.556224 1.072055 9 C 1.568859 2.528001 2.173864 2.174093 3.282308 10 C 2.531199 2.978993 3.455181 2.771358 3.119224 11 H 2.173983 3.452962 2.469060 2.483289 4.233710 12 H 2.173239 2.766493 2.481942 3.055216 3.663906 13 C 3.297835 3.137529 4.245878 3.682752 2.958273 14 H 3.087587 3.724568 4.008877 2.956789 3.704427 15 H 4.212969 3.957063 5.217926 4.427687 3.461512 16 H 3.411321 2.940074 4.226010 4.045934 2.907257 6 7 8 9 10 6 H 0.000000 7 H 2.421392 0.000000 8 H 3.040673 1.821519 0.000000 9 C 3.093018 4.198434 3.389048 0.000000 10 C 3.733926 3.939231 2.909122 1.507500 0.000000 11 H 4.013158 5.206076 4.207829 1.084476 2.143725 12 H 2.963131 4.409035 4.020857 1.083839 2.141118 13 C 3.731300 3.459733 2.893489 2.489707 1.316564 14 H 4.606996 4.572259 3.193126 2.208253 1.076108 15 H 4.598372 3.800071 3.183385 3.475670 2.093995 16 H 3.234536 3.195758 3.210364 2.737922 2.091000 11 12 13 14 15 11 H 0.000000 12 H 1.752510 0.000000 13 C 3.329068 2.689398 0.000000 14 H 2.425085 3.040277 2.073776 0.000000 15 H 4.217899 3.748296 1.073985 2.420791 0.000000 16 H 3.710054 2.549220 1.072219 3.040639 1.821828 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6724410 3.3364892 2.2130698 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 226.6579543346 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: "chk.chk" B after Tr= 0.000051 0.000001 0.000038 Rot= 1.000000 -0.000017 -0.000004 0.000013 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724186. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.682797253 A.U. after 10 cycles NFock= 10 Conv=0.53D-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=4700329. 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 4.98D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.74D-03 8.55D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.29D-05 9.64D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.30D-07 4.63D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.87D-10 4.04D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.44D-12 2.74D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.36D-14 1.38D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-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 -0.001412907 -0.001516591 -0.000263756 2 6 0.000406292 0.000432535 0.001881788 3 1 -0.000055195 -0.000362101 0.000068516 4 1 -0.000316716 -0.000160499 -0.000178171 5 6 0.000730660 0.002388434 0.007816588 6 1 0.000214680 0.000018927 0.000044850 7 1 0.000315914 0.000286482 0.000935592 8 1 -0.000120001 0.000226246 0.000768170 9 6 -0.001183360 0.001498447 0.000047812 10 6 0.000579162 -0.000466050 -0.002051579 11 1 -0.000029887 0.000350247 -0.000067559 12 1 -0.000281929 0.000160600 0.000155638 13 6 0.000749422 -0.002333393 -0.007469824 14 1 0.000221574 -0.000024198 -0.000071867 15 1 0.000285215 -0.000283469 -0.000888471 16 1 -0.000102924 -0.000215615 -0.000727728 ------------------------------------------------------------------- Cartesian Forces: Max 0.007816588 RMS 0.001766111 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 = 0.000000442 at pt 68 Maximum DWI gradient std dev = 0.006561638 at pt 36 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 = 0.31231 NET REACTION COORDINATE UP TO THIS POINT = 7.39200 # 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 1.210394 0.022506 0.771140 2 6 0 0.002954 0.760155 1.291805 3 1 0 2.122643 0.517287 1.086053 4 1 0 1.230983 -0.989516 1.158773 5 6 0 -1.163611 0.188106 1.503866 6 1 0 0.108710 1.823558 1.418199 7 1 0 -2.024950 0.750119 1.813015 8 1 0 -1.308342 -0.866359 1.373459 9 6 0 1.187863 -0.038469 -0.794808 10 6 0 -0.041585 -0.760767 -1.284700 11 1 0 2.085042 -0.543842 -1.135400 12 1 0 1.209723 0.973587 -1.182228 13 6 0 -1.201448 -0.171645 -1.486517 14 1 0 0.044025 -1.827392 -1.399234 15 1 0 -2.076652 -0.722780 -1.775635 16 1 0 -1.326480 0.886690 -1.366366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507691 0.000000 3 H 1.084517 2.143456 0.000000 4 H 1.083914 2.141752 1.752370 0.000000 5 C 2.490022 1.316466 3.329023 2.690718 0.000000 6 H 2.208208 1.076097 2.423343 3.039767 2.073847 7 H 3.475971 2.093837 4.217252 3.749062 1.073935 8 H 2.738046 2.090864 3.710625 2.551358 1.072310 9 C 1.567296 2.528984 2.172629 2.173206 3.296159 10 C 2.531293 2.992251 3.455109 2.764474 3.152047 11 H 2.172706 3.453523 2.462166 2.488226 4.249143 12 H 2.172603 2.760921 2.487314 3.055243 3.669441 13 C 3.309333 3.168266 4.259380 3.685538 3.012182 14 H 3.081081 3.733468 3.999353 2.941820 3.734784 15 H 4.224474 3.991622 5.230784 4.429711 3.523986 16 H 3.428043 2.974774 4.248208 4.054268 2.958509 6 7 8 9 10 6 H 0.000000 7 H 2.420879 0.000000 8 H 3.040672 1.822015 0.000000 9 C 3.086926 4.212455 3.408492 0.000000 10 C 3.742591 3.976475 2.946461 1.507731 0.000000 11 H 4.003915 5.221065 4.232428 1.084590 2.142869 12 H 2.949051 4.414129 4.032070 1.083896 2.141088 13 C 3.759617 3.523452 2.945083 2.490984 1.316463 14 H 4.612109 4.608988 3.231147 2.207701 1.076167 15 H 4.632517 3.879499 3.244642 3.476688 2.093790 16 H 3.269755 3.258063 3.252714 2.739438 2.090870 11 12 13 14 15 11 H 0.000000 12 H 1.752417 0.000000 13 C 3.326082 2.686613 0.000000 14 H 2.425460 3.041616 2.073721 0.000000 15 H 4.214453 3.745671 1.073928 2.420561 0.000000 16 H 3.706514 2.544363 1.072446 3.040659 1.822265 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6920895 3.2753612 2.1917275 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 226.1917219651 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: "chk.chk" B after Tr= 0.000034 -0.000001 0.000033 Rot= 1.000000 -0.000006 -0.000004 0.000011 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=4724171. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.683971853 A.U. after 10 cycles NFock= 10 Conv=0.45D-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= 4.27D-02 5.02D-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= 1.73D-03 8.60D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.26D-05 9.50D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.29D-07 4.67D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.83D-10 4.04D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.44D-12 2.72D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.35D-14 1.40D-08. InvSVY: IOpt=1 It= 1 EMax= 5.83D-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 -0.001307483 -0.001473188 -0.000173401 2 6 0.000395168 0.000346842 0.001705881 3 1 -0.000057292 -0.000353466 0.000066034 4 1 -0.000301026 -0.000146337 -0.000171157 5 6 0.000727987 0.002184975 0.006779453 6 1 0.000191386 0.000009456 0.000020112 7 1 0.000281133 0.000268171 0.000782639 8 1 -0.000094681 0.000210460 0.000697576 9 6 -0.001123664 0.001458308 0.000022752 10 6 0.000527136 -0.000366403 -0.001849607 11 1 -0.000036231 0.000342795 -0.000063860 12 1 -0.000271371 0.000147964 0.000155607 13 6 0.000703374 -0.002146898 -0.006514180 14 1 0.000198387 -0.000013302 -0.000046277 15 1 0.000254868 -0.000266892 -0.000749752 16 1 -0.000087689 -0.000202484 -0.000661819 ------------------------------------------------------------------- Cartesian Forces: Max 0.006779453 RMS 0.001555947 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 = 0.000000390 at pt 68 Maximum DWI gradient std dev = 0.007125056 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 = 0.31232 NET REACTION COORDINATE UP TO THIS POINT = 7.70432 # 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 1.205104 0.016532 0.770441 2 6 0 0.005095 0.761638 1.298300 3 1 0 2.121454 0.501025 1.089817 4 1 0 1.216619 -0.998311 1.151168 5 6 0 -1.160976 0.196482 1.530194 6 1 0 0.117909 1.825087 1.418676 7 1 0 -2.014660 0.764341 1.849549 8 1 0 -1.312845 -0.857931 1.405669 9 6 0 1.183267 -0.032542 -0.794626 10 6 0 -0.039061 -0.762283 -1.291768 11 1 0 2.084640 -0.528004 -1.139034 12 1 0 1.196733 0.982323 -1.175170 13 6 0 -1.198924 -0.179931 -1.511869 14 1 0 0.053512 -1.828944 -1.401008 15 1 0 -2.067198 -0.736739 -1.810663 16 1 0 -1.330755 0.878381 -1.397008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507926 0.000000 3 H 1.084634 2.142512 0.000000 4 H 1.083971 2.141695 1.752283 0.000000 5 C 2.491574 1.316395 3.325811 2.687777 0.000000 6 H 2.207504 1.076170 2.423939 3.041431 2.073725 7 H 3.477151 2.093632 4.213546 3.746444 1.073885 8 H 2.740122 2.090813 3.706876 2.546108 1.072548 9 C 1.565988 2.529653 2.171638 2.172541 3.309488 10 C 2.531246 3.005451 3.454811 2.756879 3.184556 11 H 2.171681 3.453734 2.455206 2.493928 4.264233 12 H 2.172147 2.754406 2.493375 3.055348 3.673599 13 C 3.320675 3.198947 4.272865 3.687324 3.065497 14 H 3.073619 3.741620 3.988652 2.925128 3.764210 15 H 4.235266 4.025566 5.243057 4.429934 3.585173 16 H 3.445461 3.010450 4.271352 4.062547 3.010370 6 7 8 9 10 6 H 0.000000 7 H 2.420473 0.000000 8 H 3.040693 1.822454 0.000000 9 C 3.079688 4.225331 3.428285 0.000000 10 C 3.750418 4.012661 2.984601 1.507898 0.000000 11 H 3.993363 5.235079 4.257613 1.084699 2.142036 12 H 2.932942 4.416955 4.042926 1.083949 2.141129 13 C 3.787115 3.585555 2.997447 2.492186 1.316381 14 H 4.615919 4.644199 3.269133 2.207058 1.076229 15 H 4.665435 3.956406 3.305832 3.477607 2.093620 16 H 3.304990 3.319769 3.296984 2.740977 2.090772 11 12 13 14 15 11 H 0.000000 12 H 1.752361 0.000000 13 C 3.322942 2.683910 0.000000 14 H 2.426222 3.043219 2.073675 0.000000 15 H 4.210987 3.743298 1.073878 2.420359 0.000000 16 H 3.702619 2.539333 1.072659 3.040694 1.822656 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7132004 3.2160843 2.1709396 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 225.7440463602 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: "chk.chk" B after Tr= 0.000014 -0.000003 0.000028 Rot= 1.000000 0.000004 -0.000003 0.000009 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=4724144. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.685008416 A.U. after 9 cycles NFock= 9 Conv=0.89D-08 -V/T= 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700276. 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 5.07D-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= 1.71D-03 8.63D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.23D-05 9.35D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.27D-07 4.71D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.80D-10 4.05D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.45D-12 2.68D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.34D-14 1.41D-08. InvSVY: IOpt=1 It= 1 EMax= 5.55D-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 -0.001194866 -0.001412850 -0.000113180 2 6 0.000367849 0.000261460 0.001509648 3 1 -0.000060612 -0.000340000 0.000061749 4 1 -0.000282422 -0.000129272 -0.000163457 5 6 0.000714794 0.001983796 0.005884188 6 1 0.000168460 -0.000000890 -0.000002005 7 1 0.000252223 0.000248421 0.000656774 8 1 -0.000073805 0.000196897 0.000631826 9 6 -0.001049582 0.001400114 0.000014940 10 6 0.000467217 -0.000269953 -0.001632523 11 1 -0.000043100 0.000330559 -0.000058752 12 1 -0.000257393 0.000132071 0.000153646 13 6 0.000659644 -0.001959336 -0.005684008 14 1 0.000175830 -0.000002040 -0.000023755 15 1 0.000230455 -0.000248194 -0.000635276 16 1 -0.000074691 -0.000190784 -0.000599816 ------------------------------------------------------------------- Cartesian Forces: Max 0.005884188 RMS 0.001369596 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 = 0.000000339 at pt 69 Maximum DWI gradient std dev = 0.008118354 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31233 NET REACTION COORDINATE UP TO THIS POINT = 8.01664 # 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 1.199621 0.010107 0.769873 2 6 0 0.007364 0.762939 1.304736 3 1 0 2.120186 0.483629 1.093920 4 1 0 1.201462 -1.007637 1.143099 5 6 0 -1.158097 0.205062 1.556140 6 1 0 0.127156 1.826471 1.418098 7 1 0 -2.004150 0.779108 1.884463 8 1 0 -1.316999 -0.849352 1.438709 9 6 0 1.178406 -0.026161 -0.794428 10 6 0 -0.036479 -0.763581 -1.298766 11 1 0 2.084073 -0.511024 -1.142957 12 1 0 1.182894 0.991630 -1.167437 13 6 0 -1.196289 -0.188454 -1.536975 14 1 0 0.063085 -1.830287 -1.401870 15 1 0 -2.057527 -0.751335 -1.844472 16 1 0 -1.335006 0.869847 -1.428449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508082 0.000000 3 H 1.084744 2.141606 0.000000 4 H 1.084022 2.141713 1.752241 0.000000 5 C 2.493002 1.316332 3.322407 2.684913 0.000000 6 H 2.206706 1.076244 2.424971 3.043341 2.073619 7 H 3.478193 2.093450 4.209800 3.744065 1.073839 8 H 2.742150 2.090782 3.702696 2.540686 1.072767 9 C 1.564866 2.529923 2.170874 2.172059 3.322331 10 C 2.530969 3.018345 3.454227 2.748594 3.216641 11 H 2.170888 3.453535 2.448318 2.500337 4.278969 12 H 2.171829 2.746964 2.500064 3.055486 3.676520 13 C 3.331871 3.229435 4.286294 3.688234 3.118281 14 H 3.065165 3.748819 3.976788 2.906807 3.792592 15 H 4.245422 4.058856 5.254766 4.428575 3.645248 16 H 3.463539 3.046914 4.295330 4.070807 3.062843 6 7 8 9 10 6 H 0.000000 7 H 2.420110 0.000000 8 H 3.040729 1.822842 0.000000 9 C 3.071261 4.237167 3.448419 0.000000 10 C 3.757192 4.047785 3.023385 1.508009 0.000000 11 H 3.981508 5.248170 4.283312 1.084803 2.141216 12 H 2.914881 4.417750 4.053477 1.083999 2.141234 13 C 3.813645 3.646239 3.050582 2.493370 1.316311 14 H 4.618247 4.677862 3.306925 2.206309 1.076293 15 H 4.697050 4.031137 3.367085 3.478467 2.093461 16 H 3.340041 3.381032 3.343136 2.742636 2.090711 11 12 13 14 15 11 H 0.000000 12 H 1.752339 0.000000 13 C 3.319651 2.681356 0.000000 14 H 2.427321 3.045020 2.073618 0.000000 15 H 4.207461 3.741207 1.073834 2.420130 0.000000 16 H 3.698433 2.534320 1.072856 3.040738 1.823003 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7356517 3.1587569 2.1507447 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 225.3158862264 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: "chk.chk" B after Tr= -0.000005 -0.000004 0.000023 Rot= 1.000000 0.000015 -0.000003 0.000007 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724057. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.685922653 A.U. after 9 cycles NFock= 9 Conv=0.71D-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=4700160. 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 5.11D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.70D-03 8.65D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.20D-05 9.19D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.25D-07 4.74D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.76D-10 4.06D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.46D-12 2.64D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.32D-14 1.42D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001081862 -0.001331466 -0.000072987 2 6 0.000328032 0.000184982 0.001318004 3 1 -0.000064403 -0.000321606 0.000055425 4 1 -0.000261226 -0.000109848 -0.000154292 5 6 0.000695443 0.001785602 0.005109621 6 1 0.000145720 -0.000011175 -0.000019713 7 1 0.000227319 0.000227126 0.000552544 8 1 -0.000055584 0.000184894 0.000570536 9 6 -0.000967931 0.001320261 0.000014367 10 6 0.000402391 -0.000185463 -0.001423563 11 1 -0.000049767 0.000313435 -0.000051950 12 1 -0.000240318 0.000113435 0.000148895 13 6 0.000621107 -0.001771411 -0.004960138 14 1 0.000153505 0.000008556 -0.000005361 15 1 0.000209749 -0.000227452 -0.000539542 16 1 -0.000062176 -0.000179872 -0.000541845 ------------------------------------------------------------------- Cartesian Forces: Max 0.005109621 RMS 0.001204002 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 = 0.000000294 at pt 69 Maximum DWI gradient std dev = 0.009512373 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31233 NET REACTION COORDINATE UP TO THIS POINT = 8.32898 # 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 1.193972 0.003320 0.769397 2 6 0 0.009709 0.764045 1.311052 3 1 0 2.118789 0.465333 1.098258 4 1 0 1.185667 -1.017327 1.134653 5 6 0 -1.154975 0.213777 1.581766 6 1 0 0.136330 1.827678 1.416479 7 1 0 -1.993413 0.794302 1.918002 8 1 0 -1.320770 -0.840660 1.472529 9 6 0 1.173314 -0.019417 -0.794192 10 6 0 -0.033882 -0.764656 -1.305634 11 1 0 2.083303 -0.493129 -1.147075 12 1 0 1.168355 1.001338 -1.159140 13 6 0 -1.193522 -0.197140 -1.561884 14 1 0 0.072627 -1.831404 -1.401824 15 1 0 -2.047619 -0.766431 -1.877257 16 1 0 -1.339158 0.861136 -1.460642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508169 0.000000 3 H 1.084847 2.140731 0.000000 4 H 1.084067 2.141795 1.752234 0.000000 5 C 2.494351 1.316271 3.318823 2.682188 0.000000 6 H 2.205812 1.076319 2.426395 3.045421 2.073514 7 H 3.479134 2.093275 4.205997 3.741950 1.073798 8 H 2.744198 2.090772 3.698143 2.535271 1.072967 9 C 1.563891 2.529791 2.170316 2.171732 3.334739 10 C 2.530447 3.030820 3.453340 2.739734 3.248270 11 H 2.170307 3.452922 2.441604 2.507353 4.293336 12 H 2.171624 2.738725 2.507284 3.055617 3.678407 13 C 3.342930 3.259663 4.299608 3.688436 3.170627 14 H 3.055786 3.754998 3.963861 2.887091 3.819893 15 H 4.255022 4.091488 5.265918 4.425911 3.704385 16 H 3.482193 3.084016 4.319956 4.079083 3.115967 6 7 8 9 10 6 H 0.000000 7 H 2.419751 0.000000 8 H 3.040774 1.823183 0.000000 9 C 3.061726 4.248093 3.468850 0.000000 10 C 3.762853 4.081904 3.062686 1.508070 0.000000 11 H 3.968458 5.260398 4.309387 1.084900 2.140407 12 H 2.895121 4.416836 4.063789 1.084044 2.141394 13 C 3.839146 3.705724 3.104508 2.494564 1.316246 14 H 4.619066 4.710000 3.344403 2.205454 1.076359 15 H 4.727339 4.104001 3.428540 3.479292 2.093297 16 H 3.374773 3.442057 3.391156 2.744457 2.090687 11 12 13 14 15 11 H 0.000000 12 H 1.752343 0.000000 13 C 3.316212 2.678996 0.000000 14 H 2.428723 3.046956 2.073541 0.000000 15 H 4.203853 3.739411 1.073794 2.419844 0.000000 16 H 3.693994 2.529462 1.073037 3.040784 1.823311 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7593940 3.1033142 2.1311233 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 224.9065965403 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: "chk.chk" B after Tr= -0.000022 -0.000004 0.000018 Rot= 1.000000 0.000025 -0.000002 0.000005 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724027. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.686727597 A.U. after 9 cycles NFock= 9 Conv=0.60D-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= 4.26D-02 5.16D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.69D-03 8.65D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.18D-05 9.03D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.24D-07 4.77D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.74D-10 4.07D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.47D-12 2.59D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.29D-14 1.44D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000972243 -0.001227958 -0.000046976 2 6 0.000278618 0.000121962 0.001142619 3 1 -0.000067960 -0.000298371 0.000047281 4 1 -0.000237831 -0.000088967 -0.000143219 5 6 0.000672487 0.001590711 0.004437044 6 1 0.000123258 -0.000020625 -0.000032042 7 1 0.000205476 0.000204215 0.000466150 8 1 -0.000039120 0.000173766 0.000512793 9 6 -0.000883071 0.001218019 0.000016239 10 6 0.000334626 -0.000117387 -0.001233138 11 1 -0.000055619 0.000291491 -0.000043612 12 1 -0.000220561 0.000092980 0.000140955 13 6 0.000588486 -0.001583729 -0.004326055 14 1 0.000131348 0.000017806 0.000008278 15 1 0.000191534 -0.000204763 -0.000459043 16 1 -0.000049427 -0.000169150 -0.000487276 ------------------------------------------------------------------- Cartesian Forces: Max 0.004437044 RMS 0.001056120 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 = 0.000000255 at pt 69 Maximum DWI gradient std dev = 0.011269124 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31234 NET REACTION COORDINATE UP TO THIS POINT = 8.64132 # 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 1.188174 -0.003703 0.768976 2 6 0 0.012071 0.764972 1.317230 3 1 0 2.117209 0.446435 1.102694 4 1 0 1.169416 -1.027178 1.125956 5 6 0 -1.151599 0.222551 1.607162 6 1 0 0.145292 1.828703 1.413922 7 1 0 -1.982442 0.809764 1.950449 8 1 0 -1.324087 -0.831904 1.507078 9 6 0 1.168016 -0.012435 -0.793906 10 6 0 -0.031315 -0.765530 -1.312354 11 1 0 2.082291 -0.474608 -1.151261 12 1 0 1.153292 1.011239 -1.150437 13 6 0 -1.190590 -0.205906 -1.586661 14 1 0 0.082000 -1.832304 -1.400938 15 1 0 -2.037462 -0.781850 -1.909234 16 1 0 -1.343088 0.852316 -1.493548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508198 0.000000 3 H 1.084942 2.139883 0.000000 4 H 1.084107 2.141923 1.752253 0.000000 5 C 2.495653 1.316210 3.315074 2.679644 0.000000 6 H 2.204830 1.076393 2.428165 3.047592 2.073401 7 H 3.480002 2.093097 4.202122 3.740100 1.073762 8 H 2.746300 2.090783 3.693264 2.530008 1.073148 9 C 1.563036 2.529321 2.169935 2.171537 3.346783 10 C 2.529717 3.042865 3.452169 2.730488 3.279468 11 H 2.169910 3.451930 2.435129 2.514835 4.307316 12 H 2.171513 2.729911 2.514903 3.055711 3.679524 13 C 3.353867 3.289617 4.312738 3.688144 3.222670 14 H 3.045640 3.760208 3.950050 2.866337 3.846148 15 H 4.264159 4.123508 5.276522 4.422288 3.762794 16 H 3.501296 3.121628 4.344982 4.087417 3.169806 6 7 8 9 10 6 H 0.000000 7 H 2.419370 0.000000 8 H 3.040820 1.823481 0.000000 9 C 3.051272 4.258272 3.489503 0.000000 10 C 3.767469 4.115134 3.102396 1.508090 0.000000 11 H 3.954412 5.271838 4.335648 1.084991 2.139607 12 H 2.874065 4.414625 4.073937 1.084084 2.141592 13 C 3.863641 3.764275 3.159259 2.495779 1.316184 14 H 4.618486 4.740699 3.381484 2.204505 1.076426 15 H 4.756341 4.175334 3.490357 3.480094 2.093122 16 H 3.409104 3.503098 3.441034 2.746442 2.090696 11 12 13 14 15 11 H 0.000000 12 H 1.752364 0.000000 13 C 3.312631 2.676848 0.000000 14 H 2.430399 3.048959 2.073438 0.000000 15 H 4.200153 3.737894 1.073759 2.419491 0.000000 16 H 3.689324 2.524856 1.073201 3.040828 1.823582 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7844427 3.0495735 2.1120090 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 224.5143407216 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: "chk.chk" B after Tr= -0.000034 -0.000005 0.000014 Rot= 1.000000 0.000036 -0.000002 0.000004 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=4723970. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.687433965 A.U. after 9 cycles NFock= 9 Conv=0.54D-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=4700044. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.26D-02 5.20D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.68D-03 8.63D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.15D-05 8.87D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.22D-07 4.80D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.71D-10 4.08D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.49D-12 2.54D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.27D-14 1.47D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000867674 -0.001104120 -0.000030776 2 6 0.000222109 0.000073893 0.000987628 3 1 -0.000070577 -0.000270680 0.000037875 4 1 -0.000212687 -0.000067807 -0.000130083 5 6 0.000647402 0.001399501 0.003849975 6 1 0.000101223 -0.000028592 -0.000039044 7 1 0.000185990 0.000179906 0.000394361 8 1 -0.000023956 0.000162792 0.000457992 9 6 -0.000797645 0.001095386 0.000018048 10 6 0.000265263 -0.000066791 -0.001064584 11 1 -0.000060071 0.000265060 -0.000034237 12 1 -0.000198609 0.000071927 0.000129825 13 6 0.000561081 -0.001397143 -0.003767605 14 1 0.000109432 0.000025228 0.000017270 15 1 0.000175006 -0.000180472 -0.000391023 16 1 -0.000036286 -0.000158088 -0.000435621 ------------------------------------------------------------------- Cartesian Forces: Max 0.003849975 RMS 0.000923189 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 = 0.000000224 at pt 69 Maximum DWI gradient std dev = 0.013337979 at pt 72 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 = 0.31235 NET REACTION COORDINATE UP TO THIS POINT = 8.95366 # 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 1.182237 -0.010811 0.768583 2 6 0 0.014385 0.765753 1.323280 3 1 0 2.115395 0.427286 1.107073 4 1 0 1.152911 -1.036961 1.117171 5 6 0 -1.147951 0.231298 1.632435 6 1 0 0.153886 1.829568 1.410571 7 1 0 -1.971229 0.825293 1.982116 8 1 0 -1.326846 -0.823154 1.542317 9 6 0 1.162535 -0.005366 -0.793567 10 6 0 -0.028829 -0.766248 -1.318935 11 1 0 2.081004 -0.455807 -1.155373 12 1 0 1.137906 1.021098 -1.141530 13 6 0 -1.187448 -0.214660 -1.611396 14 1 0 0.091042 -1.833023 -1.399312 15 1 0 -2.027050 -0.797375 -1.940640 16 1 0 -1.346636 0.843471 -1.527148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508184 0.000000 3 H 1.085029 2.139053 0.000000 4 H 1.084139 2.142079 1.752284 0.000000 5 C 2.496925 1.316147 3.311170 2.677302 0.000000 6 H 2.203780 1.076467 2.430231 3.049774 2.073275 7 H 3.480816 2.092911 4.198168 3.738499 1.073729 8 H 2.748466 2.090814 3.688098 2.525007 1.073310 9 C 1.562284 2.528620 2.169692 2.171452 3.358547 10 C 2.528853 3.054537 3.450759 2.721104 3.310305 11 H 2.169656 3.450629 2.428929 2.522608 4.320895 12 H 2.171482 2.720807 2.522759 3.055742 3.680191 13 C 3.364708 3.319328 4.325615 3.687619 3.274580 14 H 3.034951 3.764574 3.935602 2.844989 3.871435 15 H 4.272949 4.154998 5.286606 4.418117 3.820713 16 H 3.520707 3.159646 4.370125 4.095874 3.224468 6 7 8 9 10 6 H 0.000000 7 H 2.418955 0.000000 8 H 3.040864 1.823741 0.000000 9 C 3.040161 4.267891 3.510292 0.000000 10 C 3.771186 4.147633 3.142428 1.508079 0.000000 11 H 3.939643 5.282580 4.361871 1.085074 2.138813 12 H 2.852216 4.411601 4.084030 1.084118 2.141809 13 C 3.887200 3.822191 3.214903 2.497012 1.316123 14 H 4.616704 4.770080 3.418102 2.203486 1.076494 15 H 4.784132 4.245490 3.552737 3.480877 2.092934 16 H 3.442985 3.564460 3.492799 2.748564 2.090732 11 12 13 14 15 11 H 0.000000 12 H 1.752391 0.000000 13 C 3.308911 2.674910 0.000000 14 H 2.432319 3.050964 2.073311 0.000000 15 H 4.196358 3.736625 1.073727 2.419074 0.000000 16 H 3.684435 2.520556 1.073349 3.040868 1.823818 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8108610 2.9972790 2.0933030 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 224.1364274112 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: "chk.chk" B after Tr= -0.000042 -0.000004 0.000012 Rot= 1.000000 0.000046 -0.000002 0.000003 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=4723859. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.688050638 A.U. after 9 cycles NFock= 9 Conv=0.48D-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= 4.25D-02 5.24D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.67D-03 8.61D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.12D-05 8.71D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.20D-07 4.82D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.69D-10 4.10D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.51D-12 2.48D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.24D-14 1.50D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000768564 -0.000964292 -0.000020895 2 6 0.000160749 0.000040089 0.000852441 3 1 -0.000071626 -0.000239295 0.000027993 4 1 -0.000186377 -0.000047659 -0.000115025 5 6 0.000621175 0.001212619 0.003334051 6 1 0.000079738 -0.000034645 -0.000041599 7 1 0.000168195 0.000154727 0.000334311 8 1 -0.000009817 0.000151399 0.000405950 9 6 -0.000713209 0.000956762 0.000018596 10 6 0.000195300 -0.000032355 -0.000916899 11 1 -0.000062626 0.000234847 -0.000024548 12 1 -0.000175078 0.000051630 0.000115868 13 6 0.000537632 -0.001212906 -0.003272739 14 1 0.000087867 0.000030598 0.000022360 15 1 0.000159516 -0.000155199 -0.000333157 16 1 -0.000022875 -0.000146321 -0.000386707 ------------------------------------------------------------------- Cartesian Forces: Max 0.003334051 RMS 0.000802920 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 = 0.000000199 at pt 35 Maximum DWI gradient std dev = 0.015662149 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31235 NET REACTION COORDINATE UP TO THIS POINT = 9.26601 # 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 1.176172 -0.017832 0.768199 2 6 0 0.016579 0.766440 1.329221 3 1 0 2.113304 0.408280 1.111238 4 1 0 1.136375 -1.046439 1.108491 5 6 0 -1.144002 0.239917 1.657710 6 1 0 0.161922 1.830315 1.406557 7 1 0 -1.959774 0.840658 2.013316 8 1 0 -1.328900 -0.814504 1.578250 9 6 0 1.156889 0.001618 -0.793184 10 6 0 -0.026487 -0.766867 -1.325394 11 1 0 2.079413 -0.437119 -1.159260 12 1 0 1.122417 1.030670 -1.132652 13 6 0 -1.184050 -0.223293 -1.636194 14 1 0 0.099558 -1.833620 -1.397035 15 1 0 -2.016386 -0.812756 -1.971720 16 1 0 -1.349601 0.834711 -1.561463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508140 0.000000 3 H 1.085110 2.138236 0.000000 4 H 1.084166 2.142240 1.752314 0.000000 5 C 2.498174 1.316085 3.307117 2.675158 0.000000 6 H 2.202692 1.076539 2.432548 3.051903 2.073133 7 H 3.481592 2.092717 4.194122 3.737108 1.073699 8 H 2.750683 2.090864 3.682672 2.520327 1.073455 9 C 1.561622 2.527818 2.169545 2.171454 3.370128 10 C 2.527959 3.065920 3.449182 2.711864 3.340862 11 H 2.169503 3.449112 2.423017 2.530472 4.334063 12 H 2.171515 2.711737 2.530666 3.055699 3.680770 13 C 3.375495 3.348845 4.338181 3.687172 3.326555 14 H 3.023975 3.768245 3.920807 2.823527 3.895827 15 H 4.281529 4.186050 5.296216 4.413865 3.878393 16 H 3.540294 3.197994 4.395098 4.104565 3.280111 6 7 8 9 10 6 H 0.000000 7 H 2.418506 0.000000 8 H 3.040904 1.823964 0.000000 9 C 3.028688 4.277151 3.531133 0.000000 10 C 3.774177 4.179560 3.182718 1.508044 0.000000 11 H 3.924468 5.292729 4.387821 1.085151 2.138025 12 H 2.830118 4.408302 4.094217 1.084146 2.142025 13 C 3.909895 3.879776 3.271569 2.498249 1.316063 14 H 4.613940 4.798240 3.454188 2.202428 1.076560 15 H 4.810781 4.314800 3.615927 3.481642 2.092735 16 H 3.476360 3.626486 3.546567 2.750780 2.090792 11 12 13 14 15 11 H 0.000000 12 H 1.752413 0.000000 13 C 3.305053 2.673157 0.000000 14 H 2.434456 3.052916 2.073162 0.000000 15 H 4.192465 3.735551 1.073698 2.418604 0.000000 16 H 3.679328 2.516575 1.073482 3.040902 1.824023 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8387389 2.9461501 2.0748938 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 223.7697456007 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: "chk.chk" B after Tr= -0.000042 -0.000004 0.000010 Rot= 1.000000 0.000055 -0.000002 0.000001 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=4723727. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.688585209 A.U. after 9 cycles NFock= 9 Conv=0.57D-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=4699715. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.26D-02 5.28D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.66D-03 8.57D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.09D-05 8.54D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.19D-07 4.83D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.67D-10 4.11D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.53D-12 2.42D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.22D-14 1.51D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 289 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000674741 -0.000814760 -0.000014665 2 6 0.000096511 0.000018387 0.000733750 3 1 -0.000070638 -0.000205347 0.000018506 4 1 -0.000159626 -0.000029746 -0.000098479 5 6 0.000594616 0.001031175 0.002877124 6 1 0.000058881 -0.000038688 -0.000041113 7 1 0.000151477 0.000129421 0.000283473 8 1 0.000003521 0.000139354 0.000356859 9 6 -0.000630722 0.000808406 0.000017546 10 6 0.000125523 -0.000011199 -0.000786614 11 1 -0.000062928 0.000201930 -0.000015356 12 1 -0.000150716 0.000033391 0.000099772 13 6 0.000516927 -0.001032771 -0.002831410 14 1 0.000066765 0.000033989 0.000024725 15 1 0.000144541 -0.000129758 -0.000283442 16 1 -0.000009393 -0.000133784 -0.000340677 ------------------------------------------------------------------- Cartesian Forces: Max 0.002877124 RMS 0.000693620 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 = 0.000000181 at pt 70 Maximum DWI gradient std dev = 0.018209837 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31235 NET REACTION COORDINATE UP TO THIS POINT = 9.57835 # 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 1.169994 -0.024584 0.767814 2 6 0 0.018566 0.767092 1.335057 3 1 0 2.110901 0.389845 1.115044 4 1 0 1.120046 -1.055373 1.100135 5 6 0 -1.139712 0.248285 1.683119 6 1 0 0.169163 1.831016 1.401941 7 1 0 -1.948090 0.855593 2.044329 8 1 0 -1.330045 -0.806090 1.614945 9 6 0 1.151102 0.008338 -0.792765 10 6 0 -0.024365 -0.767453 -1.331731 11 1 0 2.077493 -0.418970 -1.162785 12 1 0 1.107063 1.039711 -1.124055 13 6 0 -1.180340 -0.231681 -1.661171 14 1 0 0.107304 -1.834173 -1.394127 15 1 0 -2.005490 -0.827716 -2.002695 16 1 0 -1.351737 0.826181 -1.596583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508079 0.000000 3 H 1.085185 2.137425 0.000000 4 H 1.084186 2.142388 1.752334 0.000000 5 C 2.499397 1.316022 3.302913 2.673182 0.000000 6 H 2.201597 1.076608 2.435083 3.053933 2.072981 7 H 3.482334 2.092519 4.189976 3.735873 1.073671 8 H 2.752922 2.090931 3.676993 2.515972 1.073584 9 C 1.561041 2.527048 2.169447 2.171524 3.381627 10 C 2.527140 3.077081 3.447522 2.703062 3.371208 11 H 2.169402 3.447483 2.417396 2.538212 4.346815 12 H 2.171601 2.703032 2.538421 3.055580 3.681654 13 C 3.386286 3.378211 4.350395 3.687148 3.378801 14 H 3.012958 3.771326 3.905970 2.802413 3.919327 15 H 4.290040 4.216730 5.305416 4.410029 3.936062 16 H 3.559958 3.236624 4.419635 4.113665 3.336969 6 7 8 9 10 6 H 0.000000 7 H 2.418031 0.000000 8 H 3.040941 1.824155 0.000000 9 C 3.017134 4.286250 3.551964 0.000000 10 C 3.776567 4.211030 3.223226 1.507998 0.000000 11 H 3.909217 5.302396 4.413270 1.085222 2.137238 12 H 2.808288 4.405283 4.104704 1.084169 2.142218 13 C 3.931734 3.937301 3.329458 2.499472 1.316002 14 H 4.610362 4.825191 3.489619 2.201362 1.076625 15 H 4.836272 4.383518 3.680219 3.482383 2.092530 16 H 3.509127 3.689545 3.602594 2.753033 2.090869 11 12 13 14 15 11 H 0.000000 12 H 1.752422 0.000000 13 C 3.301051 2.671543 0.000000 14 H 2.436794 3.054778 2.072998 0.000000 15 H 4.188469 3.734606 1.073671 2.418100 0.000000 16 H 3.673989 2.512882 1.073602 3.040933 1.824198 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8681707 2.8959330 2.0566804 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 223.4113043853 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: "chk.chk" B after Tr= -0.000035 -0.000004 0.000009 Rot= 1.000000 0.000066 -0.000002 0.000001 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=4723685. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.689044534 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=4699658. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.26D-02 5.32D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.65D-03 8.53D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.06D-05 8.37D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.17D-07 4.84D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.65D-10 4.12D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.54D-12 2.35D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.19D-14 1.52D-08. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 289 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000585884 -0.000662902 -0.000010210 2 6 0.000030991 0.000005782 0.000627239 3 1 -0.000067368 -0.000170228 0.000010219 4 1 -0.000133218 -0.000015055 -0.000081125 5 6 0.000568652 0.000856919 0.002469404 6 1 0.000038655 -0.000041117 -0.000039145 7 1 0.000135261 0.000104896 0.000239778 8 1 0.000016258 0.000126878 0.000311137 9 6 -0.000550819 0.000657645 0.000015049 10 6 0.000056514 0.000000347 -0.000669397 11 1 -0.000060820 0.000167667 -0.000007421 12 1 -0.000126332 0.000018267 0.000082457 13 6 0.000498280 -0.000859051 -0.002435562 14 1 0.000046197 0.000035860 0.000025686 15 1 0.000129645 -0.000105102 -0.000240231 16 1 0.000003988 -0.000120806 -0.000297878 ------------------------------------------------------------------- Cartesian Forces: Max 0.002469404 RMS 0.000594231 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 = 0.000000169 at pt 70 Maximum DWI gradient std dev = 0.021008180 at pt 36 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 = 0.31234 NET REACTION COORDINATE UP TO THIS POINT = 9.89069 # 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 1.163729 -0.030879 0.767428 2 6 0 0.020245 0.767771 1.340756 3 1 0 2.108162 0.372440 1.118370 4 1 0 1.104185 -1.063536 1.092339 5 6 0 -1.135031 0.256255 1.708787 6 1 0 0.175299 1.831756 1.396651 7 1 0 -1.936219 0.869795 2.075364 8 1 0 -1.330007 -0.798095 1.652555 9 6 0 1.145204 0.014604 -0.792327 10 6 0 -0.022556 -0.768069 -1.337910 11 1 0 2.075225 -0.401819 -1.165829 12 1 0 1.092104 1.047985 -1.116004 13 6 0 -1.176259 -0.239672 -1.686444 14 1 0 0.113968 -1.834771 -1.390483 15 1 0 -1.994407 -0.841946 -2.033738 16 1 0 -1.352742 0.818069 -1.632678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508013 0.000000 3 H 1.085256 2.136618 0.000000 4 H 1.084202 2.142503 1.752334 0.000000 5 C 2.500580 1.315962 3.298544 2.671319 0.000000 6 H 2.200528 1.076675 2.437827 3.055839 2.072823 7 H 3.483043 2.092322 4.185716 3.734724 1.073645 8 H 2.755139 2.091013 3.671037 2.511890 1.073700 9 C 1.560528 2.526428 2.169354 2.171644 3.393146 10 C 2.526494 3.088023 3.445871 2.694988 3.401353 11 H 2.169309 3.445845 2.412079 2.545606 4.359153 12 H 2.171726 2.695009 2.545812 3.055396 3.683261 13 C 3.397150 3.407419 4.362234 3.687928 3.431507 14 H 3.002100 3.773814 3.891392 2.782038 3.941809 15 H 4.298626 4.247025 5.314282 4.407123 3.993879 16 H 3.579644 3.275505 4.443502 4.123427 3.395353 6 7 8 9 10 6 H 0.000000 7 H 2.417546 0.000000 8 H 3.040978 1.824314 0.000000 9 C 3.005724 4.295367 3.572758 0.000000 10 C 3.778367 4.242069 3.263926 1.507946 0.000000 11 H 3.894210 5.311687 4.438009 1.085288 2.136454 12 H 2.787160 4.403104 4.115769 1.084187 2.142373 13 C 3.952593 3.994954 3.388863 2.500658 1.315944 14 H 4.606006 4.850777 3.524179 2.200324 1.076688 15 H 4.860439 4.451760 3.745945 3.483093 2.092327 16 H 3.541088 3.754024 3.661319 2.755264 2.090961 11 12 13 14 15 11 H 0.000000 12 H 1.752410 0.000000 13 C 3.296889 2.670006 0.000000 14 H 2.439333 3.056529 2.072829 0.000000 15 H 4.184362 3.733715 1.073645 2.417587 0.000000 16 H 3.668383 2.509400 1.073710 3.040963 1.824344 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8992269 2.8464508 2.0385977 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 223.0588023749 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: "chk.chk" B after Tr= -0.000021 -0.000003 0.000008 Rot= 1.000000 0.000077 -0.000002 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=4723629. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.689435216 A.U. after 9 cycles NFock= 9 Conv=0.74D-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= 4.27D-02 5.35D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.64D-03 8.49D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.04D-05 8.21D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.16D-07 4.84D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.65D-10 4.13D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.55D-12 2.29D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.18D-14 1.53D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000501834 -0.000516121 -0.000006586 2 6 -0.000034722 -0.000001131 0.000529133 3 1 -0.000061783 -0.000135396 0.000003749 4 1 -0.000107908 -0.000004238 -0.000063781 5 6 0.000544353 0.000692212 0.002103561 6 1 0.000019007 -0.000042801 -0.000037038 7 1 0.000119132 0.000082103 0.000201682 8 1 0.000028644 0.000114832 0.000269234 9 6 -0.000474064 0.000511838 0.000011672 10 6 -0.000011403 0.000006176 -0.000561491 11 1 -0.000056327 0.000133512 -0.000001329 12 1 -0.000102706 0.000006968 0.000064935 13 6 0.000481674 -0.000694552 -0.002079153 14 1 0.000026185 0.000037071 0.000026397 15 1 0.000114537 -0.000082209 -0.000202284 16 1 0.000017215 -0.000108266 -0.000258702 ------------------------------------------------------------------- Cartesian Forces: Max 0.002103561 RMS 0.000504301 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 = 0.000000160 at pt 94 Maximum DWI gradient std dev = 0.024226495 at pt 36 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 = 0.31232 NET REACTION COORDINATE UP TO THIS POINT = 10.20301 # 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 1.157422 -0.036528 0.767048 2 6 0 0.021491 0.768527 1.346229 3 1 0 2.105075 0.356557 1.121122 4 1 0 1.089087 -1.070710 1.085355 5 6 0 -1.129899 0.263642 1.734820 6 1 0 0.179925 1.832630 1.390434 7 1 0 -1.924241 0.882923 2.106530 8 1 0 -1.328425 -0.790758 1.691332 9 6 0 1.139243 0.020227 -0.791886 10 6 0 -0.021181 -0.768766 -1.343838 11 1 0 2.072597 -0.386163 -1.168301 12 1 0 1.077833 1.055268 -1.108770 13 6 0 -1.171740 -0.247082 -1.712114 14 1 0 0.119148 -1.835505 -1.385824 15 1 0 -1.983218 -0.855097 -2.064931 16 1 0 -1.352244 0.810612 -1.670019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507947 0.000000 3 H 1.085324 2.135817 0.000000 4 H 1.084215 2.142571 1.752313 0.000000 5 C 2.501704 1.315907 3.293981 2.669494 0.000000 6 H 2.199514 1.076741 2.440804 3.057618 2.072671 7 H 3.483712 2.092132 4.181324 3.733581 1.073619 8 H 2.757282 2.091109 3.664750 2.507977 1.073807 9 C 1.560072 2.526036 2.169228 2.171795 3.404776 10 C 2.526088 3.098637 3.444321 2.687908 3.431218 11 H 2.169185 3.444300 2.407102 2.552422 4.371079 12 H 2.171875 2.687954 2.552614 3.055174 3.686021 13 C 3.408163 3.436382 4.373685 3.689924 3.484817 14 H 2.991520 3.775531 3.877347 2.762684 3.962948 15 H 4.307410 4.276800 5.322891 4.405661 4.051893 16 H 3.599356 3.314614 4.466506 4.134193 3.455653 6 7 8 9 10 6 H 0.000000 7 H 2.417075 0.000000 8 H 3.041023 1.824443 0.000000 9 C 2.994598 4.304648 3.593529 0.000000 10 C 3.779411 4.272559 3.304789 1.507894 0.000000 11 H 3.879738 5.320696 4.461854 1.085353 2.135675 12 H 2.767047 4.402306 4.127766 1.084203 2.142472 13 C 3.972153 4.052804 3.450156 2.501782 1.315890 14 H 4.600708 4.874611 3.557506 2.199341 1.076749 15 H 4.882889 4.519433 3.813450 3.483761 2.092131 16 H 3.571894 3.820305 3.723389 2.757413 2.091065 11 12 13 14 15 11 H 0.000000 12 H 1.752376 0.000000 13 C 3.292537 2.668467 0.000000 14 H 2.442105 3.058170 2.072666 0.000000 15 H 4.180129 3.732796 1.073619 2.417091 0.000000 16 H 3.662447 2.506018 1.073810 3.041002 1.824464 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9319224 2.7976486 2.0206389 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 222.7111661623 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: "chk.chk" B after Tr= -0.000001 -0.000002 0.000008 Rot= 1.000000 0.000092 -0.000002 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=4723575. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.689763975 A.U. after 9 cycles NFock= 9 Conv=0.88D-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=4699518. 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 5.37D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.63D-03 8.45D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.01D-05 8.04D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.14D-07 4.84D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.64D-10 4.13D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.55D-12 2.22D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.17D-14 1.53D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000422744 -0.000380864 -0.000003502 2 6 -0.000100062 -0.000005468 0.000437492 3 1 -0.000054053 -0.000102205 -0.000000571 4 1 -0.000084335 0.000002474 -0.000047275 5 6 0.000523130 0.000539914 0.001774656 6 1 -0.000000219 -0.000045204 -0.000035601 7 1 0.000102786 0.000061965 0.000168259 8 1 0.000040986 0.000104765 0.000231447 9 6 -0.000401078 0.000377431 0.000008088 10 6 -0.000078203 0.000009695 -0.000460958 11 1 -0.000049648 0.000100835 0.000002604 12 1 -0.000080503 -0.000000239 0.000048169 13 6 0.000467893 -0.000542423 -0.001758095 14 1 0.000006644 0.000039015 0.000027550 15 1 0.000099017 -0.000062008 -0.000168854 16 1 0.000030390 -0.000097682 -0.000223410 ------------------------------------------------------------------- Cartesian Forces: Max 0.001774656 RMS 0.000423950 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 = 0.000000178 at pt 37 Maximum DWI gradient std dev = 0.028344862 at pt 96 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 = 0.31229 NET REACTION COORDINATE UP TO THIS POINT = 10.51529 # 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 1.151148 -0.041334 0.766684 2 6 0 0.022148 0.769398 1.351313 3 1 0 2.101640 0.342740 1.123237 4 1 0 1.075105 -1.076682 1.079448 5 6 0 -1.124252 0.270224 1.761281 6 1 0 0.182519 1.833728 1.382845 7 1 0 -1.912287 0.894587 2.137803 8 1 0 -1.324850 -0.784366 1.731602 9 6 0 1.133291 0.025011 -0.791458 10 6 0 -0.020392 -0.769580 -1.349347 11 1 0 2.069603 -0.372545 -1.170138 12 1 0 1.064594 1.061341 -1.102632 13 6 0 -1.166714 -0.253691 -1.738246 14 1 0 0.122326 -1.836459 -1.379678 15 1 0 -1.972049 -0.866779 -2.096238 16 1 0 -1.349785 0.804092 -1.708956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507886 0.000000 3 H 1.085393 2.135028 0.000000 4 H 1.084227 2.142577 1.752270 0.000000 5 C 2.502746 1.315857 3.289185 2.667624 0.000000 6 H 2.198580 1.076806 2.444068 3.059288 2.072536 7 H 3.484330 2.091956 4.176780 3.732362 1.073591 8 H 2.759299 2.091221 3.658047 2.504103 1.073909 9 C 1.559656 2.525909 2.169034 2.171958 3.416592 10 C 2.525953 3.108670 3.442957 2.682065 3.460594 11 H 2.168995 3.442938 2.402547 2.558413 4.382588 12 H 2.172033 2.682121 2.558583 3.054951 3.690381 13 C 3.419394 3.464892 4.384742 3.693571 3.538783 14 H 2.981245 3.776088 3.864088 2.744513 3.982173 15 H 4.316485 4.305752 5.331313 4.406154 4.109987 16 H 3.619144 3.353900 4.488485 4.146395 3.518298 6 7 8 9 10 6 H 0.000000 7 H 2.416642 0.000000 8 H 3.041086 1.824546 0.000000 9 C 2.983792 4.314195 3.614329 0.000000 10 C 3.779320 4.302202 3.345755 1.507846 0.000000 11 H 3.866064 5.329498 4.484641 1.085417 2.134908 12 H 2.748133 4.403413 4.141130 1.084218 2.142506 13 C 3.989857 4.110740 3.513754 2.502820 1.315841 14 H 4.594065 4.896013 3.589050 2.198436 1.076810 15 H 4.902950 4.586185 3.883042 3.484376 2.091951 16 H 3.601019 3.888721 3.789625 2.759426 2.091182 11 12 13 14 15 11 H 0.000000 12 H 1.752321 0.000000 13 C 3.287951 2.666842 0.000000 14 H 2.445166 3.059716 2.072523 0.000000 15 H 4.175749 3.731769 1.073592 2.416639 0.000000 16 H 3.656092 2.502604 1.073907 3.041059 1.824558 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9661752 2.7496328 2.0028734 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 222.3689669891 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: "chk.chk" B after Tr= 0.000026 -0.000002 0.000007 Rot= 1.000000 0.000111 -0.000002 -0.000001 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=4723531. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.690037910 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=4699457. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.28D-02 5.39D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.61D-03 8.38D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.99D-05 7.86D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.13D-07 4.82D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.64D-10 4.12D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.55D-12 2.20D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.16D-14 1.50D-08. InvSVY: IOpt=1 It= 1 EMax= 2.50D-16 Solved reduced A of dimension 289 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000349183 -0.000261894 -0.000001140 2 6 -0.000164843 -0.000009520 0.000352907 3 1 -0.000044546 -0.000071789 -0.000002737 4 1 -0.000062998 0.000005322 -0.000032326 5 6 0.000506653 0.000403024 0.001479936 6 1 -0.000019249 -0.000050426 -0.000034932 7 1 0.000086107 0.000045195 0.000139162 8 1 0.000053685 0.000099028 0.000197765 9 6 -0.000332693 0.000259215 0.000004980 10 6 -0.000144078 0.000013312 -0.000368371 11 1 -0.000041159 0.000070798 0.000004384 12 1 -0.000060252 -0.000003578 0.000032965 13 6 0.000458339 -0.000405836 -0.001470124 14 1 -0.000012607 0.000043727 0.000029205 15 1 0.000083028 -0.000045213 -0.000139682 16 1 0.000043797 -0.000091366 -0.000191992 ------------------------------------------------------------------- Cartesian Forces: Max 0.001479936 RMS 0.000353822 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 = 0.000000165 at pt 47 Maximum DWI gradient std dev = 0.034504711 at pt 144 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 = 0.31223 NET REACTION COORDINATE UP TO THIS POINT = 10.82753 # 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 1.145018 -0.045098 0.766351 2 6 0 0.022033 0.770395 1.355777 3 1 0 2.097878 0.331588 1.124677 4 1 0 1.062664 -1.081245 1.074894 5 6 0 -1.118029 0.275748 1.788159 6 1 0 0.182453 1.835109 1.373286 7 1 0 -1.900553 0.904359 2.169002 8 1 0 -1.318759 -0.779239 1.773697 9 6 0 1.127454 0.028756 -0.791059 10 6 0 -0.020369 -0.770518 -1.354196 11 1 0 2.066250 -0.361566 -1.171304 12 1 0 1.052804 1.065991 -1.097878 13 6 0 -1.161119 -0.259247 -1.764832 14 1 0 0.122881 -1.837683 -1.371415 15 1 0 -1.961086 -0.876565 -2.127473 16 1 0 -1.344843 0.798821 -1.749851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507829 0.000000 3 H 1.085464 2.134266 0.000000 4 H 1.084243 2.142517 1.752212 0.000000 5 C 2.503680 1.315815 3.284111 2.665634 0.000000 6 H 2.197744 1.076874 2.447699 3.060871 2.072433 7 H 3.484882 2.091798 4.172066 3.730999 1.073563 8 H 2.761142 2.091350 3.650831 2.500141 1.074011 9 C 1.559259 2.526043 2.168750 2.172114 3.428639 10 C 2.526080 3.117718 3.441863 2.677684 3.489116 11 H 2.168716 3.441846 2.398540 2.563304 4.393658 12 H 2.172180 2.677739 2.563450 3.054776 3.696783 13 C 3.430891 3.492594 4.395385 3.699316 3.593303 14 H 2.971223 3.774893 3.851860 2.727603 3.998670 15 H 4.325903 4.333390 5.339598 4.409095 4.167823 16 H 3.639076 3.393240 4.509273 4.160519 3.583652 6 7 8 9 10 6 H 0.000000 7 H 2.416273 0.000000 8 H 3.041181 1.824625 0.000000 9 C 2.973269 4.324057 3.635215 0.000000 10 C 3.777511 4.330500 3.386681 1.507800 0.000000 11 H 3.853442 5.338141 4.506192 1.085484 2.134168 12 H 2.730513 4.406920 4.156335 1.084236 2.142467 13 C 4.004910 4.168429 3.580005 2.503746 1.315800 14 H 4.585448 4.914025 3.618060 2.197629 1.076874 15 H 4.919680 4.651350 3.954894 3.484923 2.091790 16 H 3.627742 3.959465 3.860873 2.761255 2.091315 11 12 13 14 15 11 H 0.000000 12 H 1.752251 0.000000 13 C 3.283086 2.665058 0.000000 14 H 2.448601 3.061193 2.072413 0.000000 15 H 4.171201 3.730566 1.073563 2.416256 0.000000 16 H 3.649215 2.499031 1.074005 3.041148 1.824630 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0017611 2.7027026 1.9854577 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 222.0346699024 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: "chk.chk" B after Tr= 0.000059 -0.000002 0.000007 Rot= 1.000000 0.000135 -0.000002 -0.000001 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=4723442. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.690264650 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=4699333. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.28D-02 5.40D-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 8.41D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.97D-05 7.71D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.12D-07 4.87D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.65D-10 4.11D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.55D-12 2.22D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.14D-14 1.46D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 289 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000282068 -0.000162077 0.000000215 2 6 -0.000228643 -0.000014310 0.000278278 3 1 -0.000033955 -0.000045090 -0.000003133 4 1 -0.000044295 0.000005137 -0.000019509 5 6 0.000496418 0.000284217 0.001218516 6 1 -0.000038315 -0.000061207 -0.000034501 7 1 0.000069225 0.000032083 0.000114419 8 1 0.000067192 0.000100674 0.000167863 9 6 -0.000269946 0.000160106 0.000002860 10 6 -0.000208955 0.000018069 -0.000286636 11 1 -0.000031542 0.000044377 0.000004405 12 1 -0.000042384 -0.000003878 0.000019935 13 6 0.000454470 -0.000287530 -0.001214580 14 1 -0.000031781 0.000053949 0.000030829 15 1 0.000066736 -0.000032107 -0.000114827 16 1 0.000057843 -0.000092414 -0.000164135 ------------------------------------------------------------------- Cartesian Forces: Max 0.001218516 RMS 0.000295032 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 = 0.000000164 at pt 59 Maximum DWI gradient std dev = 0.044975715 at pt 144 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 = 0.31216 NET REACTION COORDINATE UP TO THIS POINT = 11.13969 # 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 1.139179 -0.047628 0.766059 2 6 0 0.020953 0.771497 1.359347 3 1 0 2.093829 0.323722 1.125422 4 1 0 1.052254 -1.084212 1.071951 5 6 0 -1.111197 0.279959 1.815321 6 1 0 0.179061 1.836774 1.361127 7 1 0 -1.889293 0.911809 2.199775 8 1 0 -1.309632 -0.775667 1.817813 9 6 0 1.121873 0.031271 -0.790705 10 6 0 -0.021305 -0.771560 -1.358098 11 1 0 2.062564 -0.353844 -1.171785 12 1 0 1.042935 1.069023 -1.094776 13 6 0 -1.154912 -0.263496 -1.791751 14 1 0 0.120149 -1.839171 -1.360364 15 1 0 -1.950570 -0.884025 -2.158285 16 1 0 -1.336894 0.795083 -1.792942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507776 0.000000 3 H 1.085541 2.133551 0.000000 4 H 1.084266 2.142390 1.752147 0.000000 5 C 2.504487 1.315783 3.278729 2.663471 0.000000 6 H 2.197022 1.076948 2.451779 3.062393 2.072373 7 H 3.485356 2.091661 4.167175 3.729448 1.073533 8 H 2.762771 2.091498 3.643022 2.495999 1.074118 9 C 1.558859 2.526398 2.168357 2.172242 3.440903 10 C 2.526430 3.125272 3.441121 2.674962 3.516268 11 H 2.168328 3.441104 2.395252 2.566810 4.404232 12 H 2.172298 2.675012 2.566930 3.054703 3.705613 13 C 3.442651 3.518990 4.405570 3.707552 3.648043 14 H 2.961372 3.771241 3.840919 2.711999 4.011471 15 H 4.335654 4.359059 5.347761 4.414912 4.224801 16 H 3.659178 3.432380 4.528674 4.177007 3.651828 6 7 8 9 10 6 H 0.000000 7 H 2.415984 0.000000 8 H 3.041318 1.824686 0.000000 9 C 2.962958 4.334217 3.656191 0.000000 10 C 3.773293 4.356785 3.427275 1.507756 0.000000 11 H 3.842139 5.346632 4.526294 1.085557 2.133474 12 H 2.714255 4.413247 4.173802 1.084260 2.142357 13 C 4.016374 4.225274 3.649001 2.504542 1.315768 14 H 4.574118 4.927508 3.643641 2.196933 1.076944 15 H 4.931971 4.713965 4.028883 3.485390 2.091652 16 H 3.651218 4.032438 3.937709 2.762864 2.091466 11 12 13 14 15 11 H 0.000000 12 H 1.752177 0.000000 13 C 3.277906 2.663065 0.000000 14 H 2.452496 3.062624 2.072348 0.000000 15 H 4.166475 3.729145 1.073534 2.415959 0.000000 16 H 3.641728 2.495208 1.074108 3.041281 1.824686 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0382788 2.6573581 1.9686305 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 221.7125891183 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: "chk.chk" B after Tr= 0.000096 -0.000002 0.000006 Rot= 1.000000 0.000165 -0.000002 -0.000002 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=4723343. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.690452312 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= 4.29D-02 5.41D-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= 1.57D-03 8.35D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.96D-05 7.53D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.11D-07 4.98D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.67D-10 4.08D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.54D-12 2.24D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.13D-14 1.40D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 289 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000222379 -0.000082585 0.000000467 2 6 -0.000290015 -0.000019522 0.000217488 3 1 -0.000023530 -0.000022982 -0.000002538 4 1 -0.000028567 0.000003547 -0.000009267 5 6 0.000492863 0.000185288 0.000990995 6 1 -0.000057375 -0.000080475 -0.000033342 7 1 0.000052712 0.000022214 0.000094174 8 1 0.000081719 0.000112905 0.000141123 9 6 -0.000213866 0.000081294 0.000001899 10 6 -0.000271738 0.000023591 -0.000219720 11 1 -0.000022004 0.000022479 0.000003470 12 1 -0.000027276 -0.000002752 0.000009540 13 6 0.000456847 -0.000189303 -0.000992077 14 1 -0.000050872 0.000072760 0.000031468 15 1 0.000050716 -0.000022272 -0.000094449 16 1 0.000072764 -0.000104186 -0.000139230 ------------------------------------------------------------------- Cartesian Forces: Max 0.000992077 RMS 0.000248905 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 = 0.000000165 at pt 77 Maximum DWI gradient std dev = 0.063327089 at pt 193 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 = 0.31208 NET REACTION COORDINATE UP TO THIS POINT = 11.45176 # 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 1.133795 -0.048789 0.765819 2 6 0 0.018754 0.772649 1.361778 3 1 0 2.089561 0.319643 1.125480 4 1 0 1.044331 -1.085459 1.070804 5 6 0 -1.103768 0.282671 1.842492 6 1 0 0.171805 1.838629 1.345923 7 1 0 -1.878784 0.916608 2.229644 8 1 0 -1.297099 -0.773804 1.863846 9 6 0 1.116701 0.032421 -0.790405 10 6 0 -0.023356 -0.772645 -1.360794 11 1 0 2.058593 -0.349875 -1.171593 12 1 0 1.035431 1.070310 -1.093516 13 6 0 -1.148098 -0.266257 -1.818738 14 1 0 0.113589 -1.840823 -1.346035 15 1 0 -1.940759 -0.888835 -2.188195 16 1 0 -1.325555 0.793025 -1.838170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507727 0.000000 3 H 1.085628 2.132907 0.000000 4 H 1.084298 2.142204 1.752087 0.000000 5 C 2.505150 1.315759 3.273045 2.661130 0.000000 6 H 2.196427 1.077028 2.456359 3.063867 2.072359 7 H 3.485743 2.091547 4.162128 3.727705 1.073504 8 H 2.764154 2.091664 3.634594 2.491653 1.074231 9 C 1.558436 2.526918 2.167849 2.172324 3.453297 10 C 2.526944 3.130830 3.440795 2.674037 3.541472 11 H 2.167826 3.440780 2.392855 2.568687 4.414221 12 H 2.172369 2.674079 2.568781 3.054783 3.717081 13 C 3.454600 3.543522 4.415216 3.718506 3.702417 14 H 2.951632 3.764502 3.831509 2.697770 4.019688 15 H 4.345660 4.382069 5.355777 4.423855 4.280119 16 H 3.679377 3.470915 4.546464 4.196092 3.722489 6 7 8 9 10 6 H 0.000000 7 H 2.415782 0.000000 8 H 3.041501 1.824735 0.000000 9 C 2.952814 4.344584 3.677156 0.000000 10 C 3.766052 4.380346 3.467091 1.507715 0.000000 11 H 3.832414 5.354935 4.544697 1.085640 2.132849 12 H 2.699449 4.422631 4.193738 1.084295 2.142183 13 C 4.023403 4.280475 3.720380 2.505193 1.315745 14 H 4.559428 4.935429 3.664956 2.196360 1.077022 15 H 4.938823 4.772920 4.104457 3.485770 2.091537 16 H 3.670671 4.107121 4.020035 2.764226 2.091634 11 12 13 14 15 11 H 0.000000 12 H 1.752108 0.000000 13 C 3.272409 2.660856 0.000000 14 H 2.456907 3.064025 2.072332 0.000000 15 H 4.161584 3.727503 1.073505 2.415753 0.000000 16 H 3.633594 2.491114 1.074220 3.041461 1.824731 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0751860 2.6142288 1.9526714 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 221.4081795509 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: "chk.chk" B after Tr= 0.000137 -0.000001 0.000005 Rot= 1.000000 0.000197 -0.000003 -0.000002 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=4723286. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.690609174 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=4699132. 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 5.41D-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= 1.55D-03 8.31D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.94D-05 7.35D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.11D-07 5.07D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.69D-10 4.05D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.54D-12 2.25D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.12D-14 1.34D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000170822 -0.000023162 -0.000000017 2 6 -0.000345405 -0.000024016 0.000173212 3 1 -0.000015162 -0.000006295 -0.000002064 4 1 -0.000016085 0.000002886 -0.000001912 5 6 0.000494084 0.000106725 0.000798803 6 1 -0.000075697 -0.000109722 -0.000030526 7 1 0.000037684 0.000014425 0.000078238 8 1 0.000096716 0.000137183 0.000116867 9 6 -0.000165190 0.000022494 0.000001774 10 6 -0.000329204 0.000028625 -0.000170483 11 1 -0.000014366 0.000005961 0.000002723 12 1 -0.000015252 -0.000002503 0.000002087 13 6 0.000463729 -0.000111544 -0.000803917 14 1 -0.000069228 0.000101936 0.000030177 15 1 0.000036093 -0.000014533 -0.000078383 16 1 0.000088104 -0.000128460 -0.000116578 ------------------------------------------------------------------- Cartesian Forces: Max 0.000803917 RMS 0.000216215 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 = 0.000000184 at pt 93 Maximum DWI gradient std dev = 0.092863695 at pt 288 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 = 0.31202 NET REACTION COORDINATE UP TO THIS POINT = 11.76378 # 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 1.128990 -0.048567 0.765631 2 6 0 0.015384 0.773759 1.362942 3 1 0 2.085150 0.319518 1.124895 4 1 0 1.039152 -1.085002 1.071464 5 6 0 -1.095815 0.283862 1.869313 6 1 0 0.160501 1.840465 1.327620 7 1 0 -1.869237 0.918675 2.258140 8 1 0 -1.281101 -0.773553 1.911334 9 6 0 1.112058 0.032193 -0.790160 10 6 0 -0.026579 -0.773682 -1.362146 11 1 0 2.054401 -0.349825 -1.170779 12 1 0 1.030536 1.069865 -1.094115 13 6 0 -1.140740 -0.267509 -1.845443 14 1 0 0.103004 -1.842429 -1.328344 15 1 0 -1.931853 -0.890916 -2.216738 16 1 0 -1.310753 0.792548 -1.885107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507686 0.000000 3 H 1.085725 2.132354 0.000000 4 H 1.084344 2.141974 1.752040 0.000000 5 C 2.505669 1.315741 3.267103 2.658652 0.000000 6 H 2.195961 1.077112 2.461433 3.065290 2.072384 7 H 3.486044 2.091453 4.156971 3.725808 1.073479 8 H 2.765280 2.091837 3.625594 2.487157 1.074348 9 C 1.557978 2.527541 2.167233 2.172346 3.465666 10 C 2.527561 3.134077 3.440909 2.674913 3.564266 11 H 2.167216 3.440897 2.391460 2.568827 4.423525 12 H 2.172381 2.674947 2.568898 3.055038 3.731096 13 C 3.466600 3.565753 4.424237 3.732100 3.755721 14 H 2.941992 3.754349 3.823780 2.684985 4.022846 15 H 4.355782 4.401930 5.363578 4.435855 4.332999 16 H 3.699491 3.508392 4.562458 4.217649 3.794817 6 7 8 9 10 6 H 0.000000 7 H 2.415657 0.000000 8 H 3.041715 1.824778 0.000000 9 C 2.942840 4.355009 3.697906 0.000000 10 C 3.755477 4.400674 3.505638 1.507679 0.000000 11 H 3.824425 5.362976 4.561199 1.085734 2.132312 12 H 2.686185 4.434992 4.215991 1.084342 2.141961 13 C 4.025557 4.333259 3.793304 2.505701 1.315729 14 H 4.541053 4.937236 3.681542 2.195914 1.077104 15 H 4.939723 4.827326 4.180698 3.486064 2.091445 16 H 3.685693 4.182620 4.106887 2.765332 2.091810 11 12 13 14 15 11 H 0.000000 12 H 1.752055 0.000000 13 C 3.266630 2.658477 0.000000 14 H 2.461837 3.065393 2.072357 0.000000 15 H 4.156565 3.725680 1.073479 2.415629 0.000000 16 H 3.624851 2.486807 1.074336 3.041677 1.824773 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1119667 2.5738763 1.9378100 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 221.1264122059 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= 1.00D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000177 -0.000001 0.000004 Rot= 1.000000 0.000228 -0.000003 -0.000003 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=4723200. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.690742992 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=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= 4.30D-02 5.41D-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= 1.52D-03 8.26D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.93D-05 7.16D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.11D-07 5.06D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.73D-10 4.00D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.54D-12 2.26D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.11D-14 1.27D-08. InvSVY: IOpt=1 It= 1 EMax= 2.22D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000127708 0.000017916 -0.000000512 2 6 -0.000389851 -0.000026813 0.000145063 3 1 -0.000010669 0.000004570 -0.000002700 4 1 -0.000006909 0.000005227 0.000002528 5 6 0.000495988 0.000047602 0.000642829 6 1 -0.000091684 -0.000146901 -0.000025549 7 1 0.000025511 0.000007328 0.000065975 8 1 0.000110557 0.000171051 0.000094587 9 6 -0.000124278 -0.000018088 0.000001782 10 6 -0.000376467 0.000032027 -0.000138722 11 1 -0.000010373 -0.000004753 0.000003184 12 1 -0.000006432 -0.000005157 -0.000002415 13 6 0.000471065 -0.000053172 -0.000650832 14 1 -0.000085349 0.000139686 0.000026410 15 1 0.000024250 -0.000007484 -0.000066023 16 1 0.000102350 -0.000163041 -0.000095606 ------------------------------------------------------------------- Cartesian Forces: Max 0.000650832 RMS 0.000195960 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 = 0.000000204 at pt 15 Maximum DWI gradient std dev = 0.133400811 at pt 285 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 = 0.31203 NET REACTION COORDINATE UP TO THIS POINT = 12.07581 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.124799 -0.047103 0.765486 2 6 0 0.010920 0.774723 1.362894 3 1 0 2.080656 0.323054 1.123750 4 1 0 1.036639 -1.083026 1.073737 5 6 0 -1.087440 0.283709 1.895476 6 1 0 0.145410 1.842001 1.306603 7 1 0 -1.860709 0.918251 2.284993 8 1 0 -1.261938 -0.774544 1.959618 9 6 0 1.107976 0.030730 -0.789962 10 6 0 -0.030900 -0.774568 -1.362207 11 1 0 2.050045 -0.353400 -1.169430 12 1 0 1.028179 1.067874 -1.096372 13 6 0 -1.132934 -0.267430 -1.871560 14 1 0 0.088641 -1.843708 -1.307670 15 1 0 -1.923901 -0.890514 -2.243647 16 1 0 -1.292769 0.793280 -1.933102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507654 0.000000 3 H 1.085833 2.131901 0.000000 4 H 1.084401 2.141714 1.752008 0.000000 5 C 2.506057 1.315725 3.260973 2.656113 0.000000 6 H 2.195616 1.077191 2.466944 3.066643 2.072430 7 H 3.486268 2.091377 4.151759 3.723825 1.073457 8 H 2.766159 2.092002 3.616121 2.482620 1.074459 9 C 1.557485 2.528210 2.166530 2.172306 3.477849 10 C 2.528226 3.135001 3.441428 2.677426 3.584513 11 H 2.166518 3.441419 2.391068 2.567322 4.432085 12 H 2.172332 2.677452 2.567374 3.055457 3.747255 13 C 3.478493 3.585552 4.432575 3.747935 3.807412 14 H 2.932471 3.740873 3.817694 2.673656 4.021097 15 H 4.365867 4.418562 5.371088 4.450494 4.383014 16 H 3.719309 3.544508 4.576620 4.241196 3.867794 6 7 8 9 10 6 H 0.000000 7 H 2.415590 0.000000 8 H 3.041935 1.824815 0.000000 9 C 2.933057 4.365333 3.718219 0.000000 10 C 3.741667 4.417681 3.542595 1.507650 0.000000 11 H 3.818137 5.370673 4.575756 1.085839 2.131872 12 H 2.674481 4.449909 4.240073 1.084400 2.141708 13 C 4.023007 4.383198 3.866747 2.506079 1.315716 14 H 4.519082 4.933113 3.693555 2.195583 1.077183 15 H 4.934873 4.876905 4.256652 3.486283 2.091371 16 H 3.696467 4.257992 4.196700 2.766194 2.091980 11 12 13 14 15 11 H 0.000000 12 H 1.752019 0.000000 13 C 3.260634 2.656006 0.000000 14 H 2.467232 3.066706 2.072407 0.000000 15 H 4.151467 3.723748 1.073457 2.415566 0.000000 16 H 3.615588 2.482402 1.074449 3.041901 1.824809 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1483721 2.5365486 1.9241250 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 220.8698041126 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= 9.90D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000213 -0.000002 0.000002 Rot= 1.000000 0.000254 -0.000003 -0.000003 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=4723185. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.690860220 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=4699001. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.31D-02 5.40D-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= 1.49D-03 8.22D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.93D-05 6.97D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-07 5.17D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.76D-10 3.94D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.53D-12 2.27D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-14 1.23D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000093106 0.000043808 -0.000000434 2 6 -0.000419859 -0.000027988 0.000129781 3 1 -0.000010486 0.000010173 -0.000004676 4 1 -0.000000742 0.000010901 0.000004490 5 6 0.000494714 0.000005888 0.000521497 6 1 -0.000103569 -0.000186358 -0.000018508 7 1 0.000017024 0.000000237 0.000056557 8 1 0.000121190 0.000208254 0.000074060 9 6 -0.000091278 -0.000043664 0.000001350 10 6 -0.000409727 0.000033716 -0.000121177 11 1 -0.000010443 -0.000010214 0.000005089 12 1 -0.000000561 -0.000011018 -0.000004429 13 6 0.000474815 -0.000012018 -0.000531245 14 1 -0.000097510 0.000180345 0.000020232 15 1 0.000016031 -0.000000423 -0.000056558 16 1 0.000113508 -0.000201639 -0.000076029 ------------------------------------------------------------------- Cartesian Forces: Max 0.000531245 RMS 0.000184943 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 = 0.000000290 at pt 15 Maximum DWI gradient std dev = 0.179753801 at pt 280 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 = 0.31210 NET REACTION COORDINATE UP TO THIS POINT = 12.38792 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.121159 -0.044652 0.765369 2 6 0 0.005534 0.775448 1.361836 3 1 0 2.076103 0.329604 1.122151 4 1 0 1.036417 -1.079830 1.077278 5 6 0 -1.078740 0.282536 1.920840 6 1 0 0.127121 1.842954 1.283517 7 1 0 -1.853087 0.915815 2.310220 8 1 0 -1.240133 -0.776243 2.008104 9 6 0 1.104398 0.028287 -0.789794 10 6 0 -0.036154 -0.775209 -1.361185 11 1 0 2.045555 -0.359957 -1.167653 12 1 0 1.028002 1.064644 -1.099937 13 6 0 -1.124776 -0.266343 -1.896942 14 1 0 0.071073 -1.844377 -1.284685 15 1 0 -1.916796 -0.888109 -2.268942 16 1 0 -1.272117 0.794691 -1.981534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507633 0.000000 3 H 1.085946 2.131544 0.000000 4 H 1.084464 2.141436 1.751989 0.000000 5 C 2.506337 1.315712 3.254712 2.653588 0.000000 6 H 2.195369 1.077258 2.472812 3.067901 2.072482 7 H 3.486431 2.091317 4.146527 3.721824 1.073439 8 H 2.766825 2.092151 3.606277 2.478161 1.074559 9 C 1.556962 2.528886 2.165764 2.172211 3.489738 10 C 2.528896 3.133867 3.442266 2.681287 3.602430 11 H 2.165755 3.442259 2.391574 2.564428 4.439910 12 H 2.172229 2.681306 2.564464 3.055995 3.764990 13 C 3.490168 3.603133 4.440237 3.765434 3.857311 14 H 2.923083 3.724494 3.813030 2.663698 4.015124 15 H 4.375801 4.432305 5.378250 4.467147 4.430240 16 H 3.738682 3.579230 4.589090 4.266085 3.940586 6 7 8 9 10 6 H 0.000000 7 H 2.415559 0.000000 8 H 3.042138 1.824842 0.000000 9 C 2.923475 4.375444 3.737958 0.000000 10 C 3.725035 4.431707 3.577943 1.507631 0.000000 11 H 3.813324 5.377974 4.588515 1.085950 2.131525 12 H 2.664246 4.466765 4.265351 1.084463 2.141433 13 C 4.016429 4.430367 3.939885 2.506352 1.315704 14 H 4.493908 4.923860 3.701706 2.195347 1.077252 15 H 4.925065 4.922086 4.331687 3.486442 2.091312 16 H 3.703685 4.332591 4.287898 2.766847 2.092134 11 12 13 14 15 11 H 0.000000 12 H 1.751995 0.000000 13 C 3.254478 2.653525 0.000000 14 H 2.473010 3.067939 2.072463 0.000000 15 H 4.146325 3.721781 1.073440 2.415540 0.000000 16 H 3.605907 2.478031 1.074551 3.042111 1.824837 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1845385 2.5020902 1.9115169 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 220.6375992165 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= 9.79D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000242 -0.000002 0.000001 Rot= 1.000000 0.000273 -0.000003 -0.000003 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=4723076. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.690965591 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=4698846. 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 5.38D-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= 1.46D-03 8.17D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.93D-05 6.77D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-07 5.18D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.81D-10 3.87D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.53D-12 2.27D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-14 1.23D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000066723 0.000058456 0.000000259 2 6 -0.000435885 -0.000028492 0.000123274 3 1 -0.000013337 0.000011973 -0.000007403 4 1 0.000003026 0.000018357 0.000004769 5 6 0.000489135 -0.000021232 0.000429856 6 1 -0.000110538 -0.000222123 -0.000009891 7 1 0.000011983 -0.000006547 0.000049320 8 1 0.000127417 0.000242338 0.000055197 9 6 -0.000066004 -0.000058162 0.000000416 10 6 -0.000428929 0.000034566 -0.000113501 11 1 -0.000013360 -0.000011886 0.000007820 12 1 0.000002961 -0.000018551 -0.000004756 13 6 0.000473573 0.000014770 -0.000440428 14 1 -0.000104863 0.000217646 0.000012145 15 1 0.000011199 0.000006351 -0.000049319 16 1 0.000120345 -0.000237465 -0.000057757 ------------------------------------------------------------------- Cartesian Forces: Max 0.000489135 RMS 0.000179218 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 = 0.000000347 at pt 19 Maximum DWI gradient std dev = 0.225996572 at pt 138 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 = 0.31220 NET REACTION COORDINATE UP TO THIS POINT = 12.70011 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.117948 -0.041492 0.765263 2 6 0 -0.000579 0.775868 1.360029 3 1 0 2.071479 0.338404 1.120202 4 1 0 1.037976 -1.075739 1.081713 5 6 0 -1.069774 0.280695 1.945428 6 1 0 0.106304 1.843096 1.259036 7 1 0 -1.846158 0.911912 2.334056 8 1 0 -1.216235 -0.778122 2.056401 9 6 0 1.101210 0.025142 -0.789638 10 6 0 -0.042144 -0.775538 -1.359354 11 1 0 2.040935 -0.368738 -1.165545 12 1 0 1.029521 1.060502 -1.104426 13 6 0 -1.116328 -0.264600 -1.921603 14 1 0 0.050966 -1.844213 -1.260105 15 1 0 -1.910334 -0.884248 -2.292859 16 1 0 -1.249343 0.796252 -2.029975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507622 0.000000 3 H 1.086059 2.131271 0.000000 4 H 1.084529 2.141145 1.751973 0.000000 5 C 2.506535 1.315700 3.248353 2.651137 0.000000 6 H 2.195200 1.077310 2.478968 3.069047 2.072532 7 H 3.486547 2.091268 4.141284 3.719859 1.073424 8 H 2.767322 2.092281 3.596132 2.473876 1.074644 9 C 1.556418 2.529545 2.164958 2.172070 3.501294 10 C 2.529552 3.131075 3.443322 2.686184 3.618457 11 H 2.164952 3.443316 2.392828 2.560458 4.447070 12 H 2.172083 2.686198 2.560483 3.056599 3.783747 13 C 3.501573 3.618920 4.447281 3.784029 3.905565 14 H 2.913824 3.705750 3.809482 2.654968 4.005837 15 H 4.385526 4.443731 5.385044 4.485191 4.475121 16 H 3.757557 3.612749 4.600120 4.291711 4.012714 6 7 8 9 10 6 H 0.000000 7 H 2.415549 0.000000 8 H 3.042315 1.824859 0.000000 9 C 2.914079 4.385294 3.757089 0.000000 10 C 3.706109 4.443336 3.611908 1.507621 0.000000 11 H 3.809672 5.384865 4.599749 1.086062 2.131259 12 H 2.655322 4.484949 4.291245 1.084528 2.141144 13 C 4.006704 4.475206 4.012256 2.506545 1.315695 14 H 4.466025 4.910529 3.706961 2.195186 1.077305 15 H 4.911333 4.963733 4.405576 3.486554 2.091264 16 H 3.708269 4.406170 4.379294 2.767336 2.092268 11 12 13 14 15 11 H 0.000000 12 H 1.751977 0.000000 13 C 3.248196 2.651102 0.000000 14 H 2.479102 3.069068 2.072518 0.000000 15 H 4.141149 3.719835 1.073424 2.415536 0.000000 16 H 3.595882 2.473801 1.074637 3.042295 1.824854 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2208901 2.4700732 1.8997726 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 220.4266596600 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= 9.67D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000264 -0.000002 0.000000 Rot= 1.000000 0.000285 -0.000002 -0.000003 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) = -231.691062212 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= 4.32D-02 5.36D-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= 1.43D-03 8.18D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.93D-05 6.56D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.11D-07 5.18D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.85D-10 3.78D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.53D-12 2.27D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-14 1.24D-08. InvSVY: IOpt=1 It= 1 EMax= 2.50D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000047603 0.000065557 0.000001248 2 6 -0.000441427 -0.000029269 0.000122325 3 1 -0.000017382 0.000011579 -0.000010092 4 1 0.000005095 0.000025649 0.000004143 5 6 0.000480488 -0.000037019 0.000360777 6 1 -0.000113008 -0.000251030 -0.000000236 7 1 0.000009423 -0.000012386 0.000043796 8 1 0.000129363 0.000269888 0.000037817 9 6 -0.000047608 -0.000065225 -0.000000730 10 6 -0.000437184 0.000035529 -0.000112110 11 1 -0.000017368 -0.000011387 0.000010551 12 1 0.000004836 -0.000025850 -0.000004174 13 6 0.000468422 0.000030411 -0.000371574 14 1 -0.000107754 0.000248078 0.000002750 15 1 0.000008796 0.000012195 -0.000043821 16 1 0.000122911 -0.000266720 -0.000040670 ------------------------------------------------------------------- Cartesian Forces: Max 0.000480488 RMS 0.000175842 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 = 0.000000393 at pt 23 Maximum DWI gradient std dev = 0.264873350 at pt 273 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 = 0.31226 NET REACTION COORDINATE UP TO THIS POINT = 13.01238 # 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 1.115031 -0.037864 0.765157 2 6 0 -0.007248 0.775943 1.357718 3 1 0 2.066757 0.348778 1.117991 4 1 0 1.040835 -1.071029 1.086723 5 6 0 -1.060572 0.278488 1.969352 6 1 0 0.083547 1.842273 1.233723 7 1 0 -1.839694 0.907018 2.356816 8 1 0 -1.190697 -0.779747 2.104310 9 6 0 1.098289 0.021536 -0.789481 10 6 0 -0.048700 -0.775517 -1.356972 11 1 0 2.036172 -0.379075 -1.163190 12 1 0 1.032277 1.055732 -1.109510 13 6 0 -1.107625 -0.262503 -1.945643 14 1 0 0.028904 -1.843064 -1.234539 15 1 0 -1.904300 -0.879405 -2.315711 16 1 0 -1.224905 0.797533 -2.078181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507622 0.000000 3 H 1.086171 2.131065 0.000000 4 H 1.084591 2.140846 1.751955 0.000000 5 C 2.506674 1.315694 3.241905 2.648800 0.000000 6 H 2.195093 1.077348 2.485366 3.070071 2.072579 7 H 3.486629 2.091228 4.136023 3.717963 1.073410 8 H 2.767689 2.092397 3.585723 2.469830 1.074713 9 C 1.555863 2.530180 2.164132 2.171898 3.512530 10 C 2.530185 3.127026 3.444508 2.691850 3.633076 11 H 2.164128 3.444505 2.394680 2.555701 4.453654 12 H 2.171907 2.691860 2.555717 3.057225 3.803093 13 C 3.512706 3.633373 4.453787 3.803267 3.952477 14 H 2.904687 3.685147 3.806759 2.647320 3.994103 15 H 4.395031 4.453433 5.391478 4.504120 4.518225 16 H 3.775945 3.645347 4.609982 4.317606 4.083986 6 7 8 9 10 6 H 0.000000 7 H 2.415553 0.000000 8 H 3.042468 1.824865 0.000000 9 C 2.904849 4.394885 3.775651 0.000000 10 C 3.685379 4.453179 3.644811 1.507621 0.000000 11 H 3.806879 5.391365 4.609748 1.086172 2.131058 12 H 2.647542 4.503970 4.317318 1.084591 2.140845 13 C 3.994665 4.518281 4.083695 2.506681 1.315690 14 H 4.435879 4.894123 3.710254 2.195084 1.077344 15 H 4.894645 5.002798 4.478364 3.486633 2.091225 16 H 3.711097 4.478745 4.470147 2.767698 2.092388 11 12 13 14 15 11 H 0.000000 12 H 1.751957 0.000000 13 C 3.241802 2.648781 0.000000 14 H 2.485453 3.070083 2.072569 0.000000 15 H 4.135934 3.717951 1.073410 2.415543 0.000000 16 H 3.585559 2.469789 1.074708 3.042454 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): 5.2579550 2.4399982 1.8886538 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 220.2330366042 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= 9.56D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000281 -0.000002 -0.000001 Rot= 1.000000 0.000292 -0.000002 -0.000003 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) = -231.691151958 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= 4.33D-02 5.34D-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= 1.40D-03 8.22D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.93D-05 6.56D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.11D-07 5.17D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.89D-10 3.68D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.53D-12 2.26D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-14 1.24D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000034214 0.000067893 0.000002226 2 6 -0.000440355 -0.000030731 0.000124926 3 1 -0.000021323 0.000010146 -0.000012266 4 1 0.000006053 0.000031632 0.000003129 5 6 0.000470383 -0.000044654 0.000306985 6 1 -0.000111998 -0.000272857 0.000010061 7 1 0.000008336 -0.000016933 0.000039580 8 1 0.000127894 0.000290577 0.000021600 9 6 -0.000034666 -0.000067580 -0.000001811 10 6 -0.000438227 0.000037058 -0.000114676 11 1 -0.000021236 -0.000009870 0.000012779 12 1 0.000005655 -0.000031811 -0.000003195 13 6 0.000461013 0.000038021 -0.000317685 14 1 -0.000107148 0.000271195 -0.000007479 15 1 0.000007823 0.000016754 -0.000039641 16 1 0.000122011 -0.000288839 -0.000024533 ------------------------------------------------------------------- Cartesian Forces: Max 0.000470383 RMS 0.000173247 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 = 0.000000431 at pt 23 Maximum DWI gradient std dev = 0.298715737 at pt 270 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 = 0.31230 NET REACTION COORDINATE UP TO THIS POINT = 13.32468 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.112298 -0.033951 0.765043 2 6 0 -0.014347 0.775653 1.355099 3 1 0 2.061908 0.360208 1.115583 4 1 0 1.044608 -1.065909 1.092070 5 6 0 -1.051144 0.276142 1.992744 6 1 0 0.059293 1.840392 1.207998 7 1 0 -1.833498 0.901494 2.378796 8 1 0 -1.163849 -0.780810 2.151742 9 6 0 1.095532 0.017648 -0.789315 10 6 0 -0.055692 -0.775124 -1.354247 11 1 0 2.031249 -0.390452 -1.160649 12 1 0 1.035906 1.050544 -1.114945 13 6 0 -1.098683 -0.260276 -1.969183 14 1 0 0.005335 -1.840837 -1.208447 15 1 0 -1.898508 -0.873942 -2.337792 16 1 0 -1.199137 0.798229 -2.126025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507632 0.000000 3 H 1.086278 2.130915 0.000000 4 H 1.084650 2.140542 1.751931 0.000000 5 C 2.506768 1.315694 3.235363 2.646600 0.000000 6 H 2.195038 1.077372 2.491978 3.070972 2.072625 7 H 3.486685 2.091196 4.130725 3.716158 1.073396 8 H 2.767956 2.092504 3.575061 2.466063 1.074770 9 C 1.555305 2.530793 2.163300 2.171704 3.523477 10 C 2.530796 3.122047 3.445761 2.698089 3.646702 11 H 2.163297 3.445759 2.397011 2.550382 4.459751 12 H 2.171710 2.698095 2.550392 3.057837 3.822723 13 C 3.523585 3.646887 4.459834 3.822827 3.998358 14 H 2.895664 3.663083 3.804630 2.640640 3.980624 15 H 4.404330 4.461914 5.397576 4.523576 4.560073 16 H 3.793881 3.677290 4.618906 4.343447 4.154363 6 7 8 9 10 6 H 0.000000 7 H 2.415565 0.000000 8 H 3.042603 1.824865 0.000000 9 C 2.895764 4.404240 3.793700 0.000000 10 C 3.663229 4.461755 3.676956 1.507632 0.000000 11 H 3.804703 5.397506 4.618763 1.086279 2.130910 12 H 2.640776 4.523486 4.343274 1.084650 2.140542 13 C 3.980979 4.560108 4.154182 2.506772 1.315691 14 H 4.403813 4.875449 3.712347 2.195032 1.077370 15 H 4.875780 5.040100 4.550200 3.486687 2.091195 16 H 3.712877 4.550438 4.560033 2.767960 2.092498 11 12 13 14 15 11 H 0.000000 12 H 1.751932 0.000000 13 C 3.235297 2.646591 0.000000 14 H 2.492033 3.070978 2.072618 0.000000 15 H 4.130668 3.716153 1.073396 2.415558 0.000000 16 H 3.574956 2.466042 1.074767 3.042593 1.824863 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2962298 2.4114257 1.8779536 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 220.0531005684 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= 9.45D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000294 -0.000002 -0.000002 Rot= 1.000000 0.000295 -0.000002 -0.000003 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) = -231.691235836 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= 4.34D-02 5.31D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.36D-03 8.29D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.93D-05 6.66D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.11D-07 5.16D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.93D-10 3.58D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.54D-12 2.29D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-14 1.25D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000024901 0.000067223 0.000003048 2 6 -0.000435321 -0.000032801 0.000129928 3 1 -0.000024602 0.000008280 -0.000013800 4 1 0.000006302 0.000036034 0.000001983 5 6 0.000459626 -0.000046761 0.000262354 6 1 -0.000108482 -0.000288818 0.000020780 7 1 0.000008013 -0.000020214 0.000036269 8 1 0.000123923 0.000305571 0.000006150 9 6 -0.000025609 -0.000066950 -0.000002707 10 6 -0.000434757 0.000039116 -0.000119846 11 1 -0.000024441 -0.000007942 0.000014363 12 1 0.000005812 -0.000036183 -0.000002070 13 6 0.000452306 0.000040176 -0.000272809 14 1 -0.000103994 0.000288133 -0.000018254 15 1 0.000007586 0.000020047 -0.000036364 16 1 0.000118540 -0.000304911 -0.000009025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000459626 RMS 0.000170734 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000461 at pt 23 Maximum DWI gradient std dev = 0.328005487 at pt 267 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31232 NET REACTION COORDINATE UP TO THIS POINT = 13.63699 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.109661 -0.029879 0.764916 2 6 0 -0.021784 0.774986 1.352317 3 1 0 2.056906 0.372325 1.113027 4 1 0 1.049014 -1.060527 1.097586 5 6 0 -1.041490 0.273814 2.015715 6 1 0 0.033858 1.837395 1.182162 7 1 0 -1.827422 0.895593 2.400232 8 1 0 -1.135918 -0.781102 2.198660 9 6 0 1.092858 0.013606 -0.789135 10 6 0 -0.063028 -0.774351 -1.351334 11 1 0 2.026152 -0.402506 -1.157966 12 1 0 1.040142 1.045090 -1.120561 13 6 0 -1.089506 -0.258076 -1.992327 14 1 0 -0.019423 -1.837477 -1.182162 15 1 0 -1.892819 -0.868110 -2.359339 16 1 0 -1.172274 0.798133 -2.173436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507653 0.000000 3 H 1.086380 2.130809 0.000000 4 H 1.084704 2.140235 1.751898 0.000000 5 C 2.506827 1.315702 3.228716 2.644549 0.000000 6 H 2.195031 1.077386 2.498786 3.071750 2.072672 7 H 3.486720 2.091172 4.125374 3.714456 1.073383 8 H 2.768137 2.092606 3.564143 2.462594 1.074818 9 C 1.554750 2.531392 2.162473 2.171497 3.534167 10 C 2.531394 3.116388 3.447037 2.704764 3.659653 11 H 2.162471 3.447035 2.399733 2.544662 4.465433 12 H 2.171501 2.704768 2.544669 3.058411 3.842432 13 C 3.534232 3.659766 4.465482 3.842493 4.043465 14 H 2.886755 3.639856 3.802927 2.634855 3.965928 15 H 4.413444 4.469555 5.403362 4.543318 4.601070 16 H 3.811397 3.708787 4.627068 4.369019 4.223861 6 7 8 9 10 6 H 0.000000 7 H 2.415585 0.000000 8 H 3.042724 1.824860 0.000000 9 C 2.886815 4.413389 3.811289 0.000000 10 C 3.639946 4.469458 3.708584 1.507653 0.000000 11 H 3.802971 5.403320 4.626982 1.086380 2.130806 12 H 2.634936 4.543265 4.368918 1.084704 2.140235 13 C 3.966147 4.601092 4.223752 2.506829 1.315700 14 H 4.370074 4.855109 3.713818 2.195028 1.077385 15 H 4.855313 5.076263 4.621236 3.486722 2.091171 16 H 3.714143 4.621381 4.648713 2.768140 2.092602 11 12 13 14 15 11 H 0.000000 12 H 1.751899 0.000000 13 C 3.228675 2.644545 0.000000 14 H 2.498821 3.071753 2.072668 0.000000 15 H 4.125339 3.714453 1.073383 2.415581 0.000000 16 H 3.564077 2.462584 1.074816 3.042718 1.824859 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3361282 2.3840186 1.8675136 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 219.8839598490 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= 9.35D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000304 -0.000002 -0.000003 Rot= 1.000000 0.000296 -0.000002 -0.000003 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) = -231.691314234 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= 4.34D-02 5.27D-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= 1.33D-03 8.37D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.94D-05 6.76D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.11D-07 5.14D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.96D-10 3.45D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.54D-12 2.42D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-14 1.28D-08. InvSVY: IOpt=1 It= 1 EMax= 5.27D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000018243 0.000064503 0.000003694 2 6 -0.000427611 -0.000035148 0.000136702 3 1 -0.000027106 0.000006221 -0.000014751 4 1 0.000006081 0.000039019 0.000000796 5 6 0.000448163 -0.000045236 0.000222194 6 1 -0.000103126 -0.000300320 0.000031831 7 1 0.000008038 -0.000022426 0.000033491 8 1 0.000118095 0.000316255 -0.000008926 9 6 -0.000019077 -0.000064277 -0.000003414 10 6 -0.000428176 0.000041395 -0.000126883 11 1 -0.000026883 -0.000005838 0.000015356 12 1 0.000005539 -0.000039141 -0.000000893 13 6 0.000442436 0.000038748 -0.000232338 14 1 -0.000098958 0.000300313 -0.000029436 15 1 0.000007679 0.000022270 -0.000033614 16 1 0.000113148 -0.000316341 0.000006191 ------------------------------------------------------------------- Cartesian Forces: Max 0.000448163 RMS 0.000167988 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000488 at pt 21 Maximum DWI gradient std dev = 0.355658804 at pt 182 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31232 NET REACTION COORDINATE UP TO THIS POINT = 13.94932 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.107058 -0.025737 0.764773 2 6 0 -0.029496 0.773941 1.349478 3 1 0 2.051730 0.384868 1.110359 4 1 0 1.053852 -1.054987 1.103157 5 6 0 -1.031610 0.271613 2.038351 6 1 0 0.007469 1.833252 1.156433 7 1 0 -1.821358 0.889489 2.421304 8 1 0 -1.107065 -0.780483 2.245038 9 6 0 1.090210 0.009496 -0.788939 10 6 0 -0.070641 -0.773195 -1.348347 11 1 0 2.020869 -0.414979 -1.155173 12 1 0 1.044793 1.039475 -1.126240 13 6 0 -1.080096 -0.256010 -2.015154 14 1 0 -0.045139 -1.832956 -1.155925 15 1 0 -1.887130 -0.862080 -2.380528 16 1 0 -1.144481 0.797108 -2.220369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507686 0.000000 3 H 1.086477 2.130741 0.000000 4 H 1.084754 2.139928 1.751855 0.000000 5 C 2.506854 1.315718 3.221953 2.642652 0.000000 6 H 2.195070 1.077392 2.505781 3.072406 2.072723 7 H 3.486739 2.091156 4.119955 3.712860 1.073371 8 H 2.768242 2.092706 3.552960 2.459432 1.074858 9 C 1.554203 2.531984 2.161656 2.171284 3.544629 10 C 2.531985 3.110238 3.448305 2.711783 3.672167 11 H 2.161655 3.448304 2.402778 2.538658 4.470753 12 H 2.171286 2.711786 2.538662 3.058932 3.862084 13 C 3.544667 3.672234 4.470782 3.862119 4.087987 14 H 2.877965 3.615688 3.801532 2.629918 3.950410 15 H 4.422392 4.476641 5.408863 4.563184 4.641516 16 H 3.828522 3.739992 4.634594 4.394173 4.292503 6 7 8 9 10 6 H 0.000000 7 H 2.415615 0.000000 8 H 3.042837 1.824854 0.000000 9 C 2.878000 4.422360 3.828459 0.000000 10 C 3.615742 4.476583 3.739872 1.507686 0.000000 11 H 3.801558 5.408838 4.634544 1.086477 2.130739 12 H 2.629965 4.563155 4.394115 1.084754 2.139929 13 C 3.950541 4.641529 4.292439 2.506856 1.315716 14 H 4.334841 4.833552 3.715096 2.195068 1.077391 15 H 4.833675 5.111742 4.691590 3.486740 2.091155 16 H 3.715290 4.691676 4.736038 2.768243 2.092703 11 12 13 14 15 11 H 0.000000 12 H 1.751855 0.000000 13 C 3.221928 2.642650 0.000000 14 H 2.505802 3.072408 2.072720 0.000000 15 H 4.119934 3.712859 1.073371 2.415612 0.000000 16 H 3.552920 2.459427 1.074857 3.042833 1.824853 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3779841 2.3575308 1.8572178 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 219.7234139527 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= 9.25D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000312 -0.000002 -0.000003 Rot= 1.000000 0.000295 -0.000002 -0.000003 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) = -231.691387060 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= 4.35D-02 5.24D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.31D-03 8.44D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.94D-05 6.86D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.12D-07 5.12D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.99D-10 3.32D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.55D-12 2.47D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-14 1.30D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 289 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000013171 0.000060161 0.000004201 2 6 -0.000417573 -0.000037361 0.000144920 3 1 -0.000028883 0.000004025 -0.000015213 4 1 0.000005520 0.000040842 -0.000000413 5 6 0.000435433 -0.000041320 0.000183036 6 1 -0.000096293 -0.000308413 0.000043196 7 1 0.000008181 -0.000023770 0.000030932 8 1 0.000110762 0.000323677 -0.000023963 9 6 -0.000014043 -0.000059983 -0.000003979 10 6 -0.000418960 0.000043494 -0.000135414 11 1 -0.000028609 -0.000003611 0.000015850 12 1 0.000004956 -0.000040940 0.000000318 13 6 0.000431007 0.000034972 -0.000192834 14 1 -0.000092416 0.000308837 -0.000040979 15 1 0.000007880 0.000023623 -0.000031078 16 1 0.000106209 -0.000324233 0.000021419 ------------------------------------------------------------------- Cartesian Forces: Max 0.000435433 RMS 0.000164836 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000510 at pt 19 Maximum DWI gradient std dev = 0.382663978 at pt 351 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31232 NET REACTION COORDINATE UP TO THIS POINT = 14.26164 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.104438 -0.021589 0.764615 2 6 0 -0.037433 0.772518 1.346666 3 1 0 2.046367 0.397646 1.107608 4 1 0 1.058968 -1.049366 1.108701 5 6 0 -1.021502 0.269616 2.060720 6 1 0 -0.019700 1.827949 1.130987 7 1 0 -1.815222 0.883308 2.442152 8 1 0 -1.077411 -0.778861 2.290855 9 6 0 1.087541 0.005383 -0.788724 10 6 0 -0.078481 -0.771657 -1.345375 11 1 0 2.015390 -0.427681 -1.152296 12 1 0 1.049714 1.033776 -1.131895 13 6 0 -1.070455 -0.254153 -2.037726 14 1 0 -0.071637 -1.827262 -1.129929 15 1 0 -1.881364 -0.855980 -2.401499 16 1 0 -1.115883 0.795066 -2.266785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507732 0.000000 3 H 1.086569 2.130703 0.000000 4 H 1.084799 2.139622 1.751800 0.000000 5 C 2.506852 1.315741 3.215063 2.640911 0.000000 6 H 2.195155 1.077389 2.512955 3.072941 2.072779 7 H 3.486744 2.091148 4.114455 3.711373 1.073359 8 H 2.768272 2.092803 3.541501 2.456578 1.074892 9 C 1.553666 2.532579 2.160855 2.171068 3.554886 10 C 2.532579 3.103747 3.449547 2.719081 3.684430 11 H 2.160855 3.449546 2.406095 2.532457 4.475758 12 H 2.171069 2.719082 2.532460 3.059385 3.881580 13 C 3.554907 3.684468 4.475774 3.881599 4.132069 14 H 2.869304 3.590759 3.800359 2.625805 3.934385 15 H 4.431197 4.483395 5.414100 4.583062 4.681638 16 H 3.845274 3.771020 4.641583 4.418802 4.360310 6 7 8 9 10 6 H 0.000000 7 H 2.415657 0.000000 8 H 3.042944 1.824846 0.000000 9 C 2.869324 4.431179 3.845239 0.000000 10 C 3.590790 4.483362 3.770952 1.507733 0.000000 11 H 3.800374 5.414087 4.641555 1.086569 2.130702 12 H 2.625831 4.583046 4.418770 1.084799 2.139623 13 C 3.934461 4.681646 4.360273 2.506853 1.315741 14 H 4.298256 4.811137 3.716515 2.195154 1.077388 15 H 4.811208 5.146888 4.761352 3.486744 2.091147 16 H 3.716627 4.761402 4.821909 2.768273 2.092801 11 12 13 14 15 11 H 0.000000 12 H 1.751800 0.000000 13 C 3.215049 2.640911 0.000000 14 H 2.512968 3.072941 2.072777 0.000000 15 H 4.114442 3.711373 1.073359 2.415656 0.000000 16 H 3.541477 2.456576 1.074892 3.042941 1.824845 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4220777 2.3317767 1.8469783 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 219.5697258359 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= 9.16D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000320 -0.000002 -0.000003 Rot= 1.000000 0.000293 -0.000002 -0.000003 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=4722941. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.691453829 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=4698686. 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 5.20D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.31D-03 8.52D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.95D-05 6.96D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.12D-07 5.15D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.02D-10 3.23D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.55D-12 2.45D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-14 1.31D-08. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 289 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008940 0.000054325 0.000004616 2 6 -0.000405052 -0.000039038 0.000154420 3 1 -0.000029980 0.000001683 -0.000015260 4 1 0.000004686 0.000041686 -0.000001651 5 6 0.000420668 -0.000035782 0.000142311 6 1 -0.000088143 -0.000313665 0.000054863 7 1 0.000008301 -0.000024377 0.000028343 8 1 0.000102068 0.000328412 -0.000039207 9 6 -0.000009789 -0.000054195 -0.000004454 10 6 -0.000407061 0.000045010 -0.000145269 11 1 -0.000029664 -0.000001249 0.000015917 12 1 0.000004123 -0.000041761 0.000001567 13 6 0.000417387 0.000029619 -0.000151724 14 1 -0.000084547 0.000314329 -0.000052855 15 1 0.000008054 0.000024237 -0.000028504 16 1 0.000097890 -0.000329233 0.000036887 ------------------------------------------------------------------- Cartesian Forces: Max 0.000420668 RMS 0.000161165 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000523 at pt 17 Maximum DWI gradient std dev = 0.413596966 at pt 349 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31232 NET REACTION COORDINATE UP TO THIS POINT = 14.57396 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.101759 -0.017488 0.764443 2 6 0 -0.045552 0.770723 1.343957 3 1 0 2.040804 0.410497 1.104801 4 1 0 1.064232 -1.043732 1.114147 5 6 0 -1.011164 0.267885 2.082878 6 1 0 -0.047499 1.821489 1.105979 7 1 0 -1.808942 0.877155 2.462898 8 1 0 -1.047061 -0.776171 2.336087 9 6 0 1.084811 0.001320 -0.788493 10 6 0 -0.086505 -0.769744 -1.342495 11 1 0 2.009707 -0.440451 -1.149361 12 1 0 1.054780 1.028063 -1.137456 13 6 0 -1.060584 -0.252568 -2.060098 14 1 0 -0.098766 -1.820399 -1.104341 15 1 0 -1.875452 -0.849912 -2.422375 16 1 0 -1.086587 0.791941 -2.312647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507792 0.000000 3 H 1.086655 2.130690 0.000000 4 H 1.084840 2.139318 1.751731 0.000000 5 C 2.506822 1.315772 3.208034 2.639328 0.000000 6 H 2.195285 1.077379 2.520299 3.073354 2.072840 7 H 3.486735 2.091148 4.108861 3.709995 1.073347 8 H 2.768229 2.092898 3.529753 2.454034 1.074922 9 C 1.553142 2.533189 2.160072 2.170852 3.564961 10 C 2.533189 3.097054 3.450749 2.726602 3.696600 11 H 2.160072 3.450749 2.409631 2.526131 4.480488 12 H 2.170853 2.726603 2.526132 3.059762 3.900839 13 C 3.564972 3.696621 4.480497 3.900849 4.175831 14 H 2.860787 3.565236 3.799337 2.622493 3.918133 15 H 4.439879 4.490016 5.419101 4.602857 4.721628 16 H 3.861673 3.801968 4.648120 4.442819 4.427298 6 7 8 9 10 6 H 0.000000 7 H 2.415714 0.000000 8 H 3.043045 1.824838 0.000000 9 C 2.860798 4.439869 3.861654 0.000000 10 C 3.565254 4.489998 3.801931 1.507793 0.000000 11 H 3.799345 5.419094 4.648105 1.086655 2.130690 12 H 2.622507 4.602849 4.442802 1.084840 2.139318 13 C 3.918175 4.721632 4.427278 2.506822 1.315772 14 H 4.260457 4.788183 3.718363 2.195285 1.077379 15 H 4.788223 5.181995 4.830593 3.486735 2.091148 16 H 3.718424 4.830620 4.906248 2.768229 2.092897 11 12 13 14 15 11 H 0.000000 12 H 1.751731 0.000000 13 C 3.208026 2.639328 0.000000 14 H 2.520306 3.073354 2.072839 0.000000 15 H 4.108855 3.709996 1.073347 2.415713 0.000000 16 H 3.529740 2.454033 1.074921 3.043044 1.824837 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4686676 2.3066016 1.8367221 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 219.4213686965 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= 9.07D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000326 -0.000002 -0.000003 Rot= 1.000000 0.000290 -0.000002 -0.000003 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=4722995. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.691513723 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= 4.36D-02 5.16D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.32D-03 8.59D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.95D-05 7.06D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.12D-07 5.21D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.05D-10 3.24D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.56D-12 2.42D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-14 1.32D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 289 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005033 0.000046990 0.000004977 2 6 -0.000389686 -0.000039818 0.000165099 3 1 -0.000030386 -0.000000815 -0.000014922 4 1 0.000003617 0.000041623 -0.000002917 5 6 0.000403068 -0.000029106 0.000098072 6 1 -0.000078738 -0.000316199 0.000066769 7 1 0.000008290 -0.000024291 0.000025521 8 1 0.000092047 0.000330603 -0.000054782 9 6 -0.000005811 -0.000046912 -0.000004881 10 6 -0.000392199 0.000045581 -0.000156348 11 1 -0.000030037 0.000001257 0.000015586 12 1 0.000003075 -0.000041677 0.000002850 13 6 0.000400878 0.000023179 -0.000107051 14 1 -0.000075430 0.000316963 -0.000064995 15 1 0.000008096 0.000024157 -0.000025690 16 1 0.000088249 -0.000331534 0.000052712 ------------------------------------------------------------------- Cartesian Forces: Max 0.000403068 RMS 0.000156916 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 48 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000523 at pt 15 Maximum DWI gradient std dev = 0.451551096 at pt 346 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31232 NET REACTION COORDINATE UP TO THIS POINT = 14.88629 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.098979 -0.013490 0.764257 2 6 0 -0.053812 0.768567 1.341426 3 1 0 2.035034 0.423258 1.101965 4 1 0 1.069513 -1.038157 1.119428 5 6 0 -1.000596 0.266477 2.104882 6 1 0 -0.075773 1.813890 1.081573 7 1 0 -1.802444 0.871138 2.483664 8 1 0 -1.016121 -0.772363 2.380708 9 6 0 1.081979 -0.002639 -0.788247 10 6 0 -0.094670 -0.767467 -1.339789 11 1 0 2.003817 -0.453127 -1.146395 12 1 0 1.059864 1.022410 -1.142851 13 6 0 -1.050483 -0.251311 -2.082325 14 1 0 -0.126372 -1.812391 -1.079335 15 1 0 -1.869324 -0.843986 -2.443278 16 1 0 -1.056701 0.787687 -2.357922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507867 0.000000 3 H 1.086736 2.130694 0.000000 4 H 1.084877 2.139016 1.751647 0.000000 5 C 2.506765 1.315810 3.200855 2.637904 0.000000 6 H 2.195461 1.077361 2.527802 3.073643 2.072907 7 H 3.486715 2.091158 4.103161 3.708730 1.073336 8 H 2.768113 2.092990 3.517704 2.451804 1.074947 9 C 1.552634 2.533828 2.159306 2.170640 3.574875 10 C 2.533828 3.090305 3.451902 2.734290 3.708840 11 H 2.159306 3.451902 2.413327 2.519750 4.484989 12 H 2.170640 2.734291 2.519750 3.060055 3.919783 13 C 3.574881 3.708851 4.484993 3.919787 4.219395 14 H 2.852431 3.539306 3.798404 2.619950 3.901948 15 H 4.448463 4.496709 5.423898 4.622482 4.761677 16 H 3.877737 3.832927 4.654295 4.466146 4.493487 6 7 8 9 10 6 H 0.000000 7 H 2.415788 0.000000 8 H 3.043141 1.824828 0.000000 9 C 2.852436 4.448458 3.877727 0.000000 10 C 3.539315 4.496700 3.832909 1.507867 0.000000 11 H 3.798408 5.423894 4.654287 1.086736 2.130694 12 H 2.619957 4.622478 4.466138 1.084877 2.139016 13 C 3.901969 4.761680 4.493477 2.506765 1.315810 14 H 4.221610 4.765029 3.720914 2.195461 1.077361 15 H 4.765050 5.217363 4.899379 3.486715 2.091158 16 H 3.720946 4.899393 4.988989 2.768113 2.092990 11 12 13 14 15 11 H 0.000000 12 H 1.751647 0.000000 13 C 3.200850 2.637904 0.000000 14 H 2.527806 3.073643 2.072906 0.000000 15 H 4.103157 3.708731 1.073336 2.415788 0.000000 16 H 3.517697 2.451804 1.074946 3.043140 1.824828 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5180226 2.2818554 1.8263780 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 219.2767960935 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= 9.00D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000332 -0.000002 -0.000004 Rot= 1.000000 0.000286 -0.000002 -0.000003 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=4723025. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.691565653 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=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= 4.36D-02 5.11D-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= 1.32D-03 8.65D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.96D-05 7.15D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.13D-07 5.23D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.07D-10 3.25D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.57D-12 2.37D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-14 1.33D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 289 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001068 0.000038155 0.000005308 2 6 -0.000371094 -0.000039420 0.000176795 3 1 -0.000030017 -0.000003435 -0.000014194 4 1 0.000002358 0.000040617 -0.000004186 5 6 0.000381884 -0.000021645 0.000048802 6 1 -0.000068126 -0.000315747 0.000078742 7 1 0.000008039 -0.000023485 0.000022291 8 1 0.000080710 0.000329999 -0.000070660 9 6 -0.000001740 -0.000038134 -0.000005289 10 6 -0.000374047 0.000044920 -0.000168500 11 1 -0.000029645 0.000003873 0.000014849 12 1 0.000001854 -0.000040650 0.000004144 13 6 0.000380809 0.000016013 -0.000057283 14 1 -0.000065127 0.000316510 -0.000077223 15 1 0.000007900 0.000023359 -0.000022460 16 1 0.000077312 -0.000330931 0.000068863 ------------------------------------------------------------------- Cartesian Forces: Max 0.000381884 RMS 0.000152097 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 49 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000505 at pt 17 Maximum DWI gradient std dev = 0.501850084 at pt 342 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31232 NET REACTION COORDINATE UP TO THIS POINT = 15.19861 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.096046 -0.009657 0.764061 2 6 0 -0.062161 0.766066 1.339166 3 1 0 2.029053 0.435738 1.099140 4 1 0 1.074657 -1.032730 1.124464 5 6 0 -0.989792 0.265457 2.126798 6 1 0 -0.104342 1.805198 1.057961 7 1 0 -1.795638 0.865384 2.504593 8 1 0 -0.984717 -0.767398 2.424686 9 6 0 1.078996 -0.006429 -0.787986 10 6 0 -0.102927 -0.764844 -1.337348 11 1 0 1.997717 -0.465519 -1.143435 12 1 0 1.064817 1.016908 -1.147998 13 6 0 -1.040151 -0.250445 -2.104471 14 1 0 -0.154278 -1.803283 -1.055109 15 1 0 -1.862896 -0.838328 -2.464351 16 1 0 -1.026352 0.782269 -2.402572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507957 0.000000 3 H 1.086811 2.130706 0.000000 4 H 1.084909 2.138720 1.751546 0.000000 5 C 2.506683 1.315855 3.193510 2.636648 0.000000 6 H 2.195679 1.077335 2.535447 3.073809 2.072978 7 H 3.486686 2.091178 4.097335 3.707585 1.073326 8 H 2.767927 2.093078 3.505341 2.449898 1.074966 9 C 1.552144 2.534514 2.158556 2.170432 3.584658 10 C 2.534514 3.083679 3.453000 2.742076 3.721338 11 H 2.158556 3.453000 2.417104 2.513391 4.489317 12 H 2.170432 2.742076 2.513391 3.060260 3.938323 13 C 3.584661 3.721343 4.489319 3.938325 4.262902 14 H 2.844255 3.513203 3.797492 2.618124 3.886169 15 H 4.456980 4.503717 5.428534 4.641831 4.802010 16 H 3.893492 3.864004 4.660211 4.488701 4.558906 6 7 8 9 10 6 H 0.000000 7 H 2.415880 0.000000 8 H 3.043230 1.824817 0.000000 9 C 2.844258 4.456978 3.893488 0.000000 10 C 3.513207 4.503712 3.863995 1.507957 0.000000 11 H 3.797493 5.428532 4.660208 1.086811 2.130705 12 H 2.618127 4.641829 4.488698 1.084909 2.138720 13 C 3.886179 4.802011 4.558902 2.506683 1.315855 14 H 4.181949 4.742081 3.724468 2.195679 1.077335 15 H 4.742091 5.253338 4.967788 3.486687 2.091178 16 H 3.724483 4.967794 5.070071 2.767927 2.093078 11 12 13 14 15 11 H 0.000000 12 H 1.751546 0.000000 13 C 3.193508 2.636649 0.000000 14 H 2.535449 3.073809 2.072978 0.000000 15 H 4.097333 3.707585 1.073326 2.415880 0.000000 16 H 3.505338 2.449898 1.074966 3.043230 1.824817 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5704535 2.2573700 1.8158665 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 219.1342259004 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= 8.93D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000337 -0.000002 -0.000004 Rot= 1.000000 0.000280 -0.000002 -0.000003 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=4723023. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.691608317 A.U. after 10 cycles NFock= 10 Conv=0.27D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698796. 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= 4.37D-02 5.06D-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= 1.32D-03 8.71D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.96D-05 7.25D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.13D-07 5.23D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.08D-10 3.33D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.58D-12 2.35D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-14 1.33D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 289 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003286 0.000027949 0.000005613 2 6 -0.000348995 -0.000037697 0.000189156 3 1 -0.000028711 -0.000006062 -0.000013042 4 1 0.000000985 0.000038538 -0.000005394 5 6 0.000356443 -0.000013738 -0.000006727 6 1 -0.000056424 -0.000311660 0.000090425 7 1 0.000007415 -0.000021881 0.000018478 8 1 0.000068111 0.000325950 -0.000086608 9 6 0.000002750 -0.000027992 -0.000005685 10 6 -0.000352356 0.000042879 -0.000181379 11 1 -0.000028325 0.000006482 0.000013669 12 1 0.000000536 -0.000038549 0.000005379 13 6 0.000356566 0.000008468 -0.000001173 14 1 -0.000053765 0.000312350 -0.000089179 15 1 0.000007333 0.000021767 -0.000018637 16 1 0.000065150 -0.000326803 0.000085105 ------------------------------------------------------------------- Cartesian Forces: Max 0.000356566 RMS 0.000146803 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000461 at pt 47 Maximum DWI gradient std dev = 0.573824429 at pt 338 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31232 NET REACTION COORDINATE UP TO THIS POINT = 15.51093 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001200 Calculation of FORWARD path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -231.477819 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 0.00000 0.00000 2 -0.01781 0.22545 3 -0.04651 0.53608 4 -0.07052 0.84817 5 -0.09067 1.16040 6 -0.10705 1.47256 7 -0.11976 1.78448 8 -0.12908 2.09557 9 -0.13579 2.40431 10 -0.14151 2.71315 11 -0.14750 3.02449 12 -0.15397 3.33658 13 -0.16074 3.64882 14 -0.16755 3.96108 15 -0.17411 4.27335 16 -0.18017 4.58557 17 -0.18550 4.89768 18 -0.18992 5.20946 19 -0.19341 5.52062 20 -0.19617 5.83157 21 -0.19845 6.14313 22 -0.20042 6.45517 23 -0.20214 6.76740 24 -0.20365 7.07969 25 -0.20498 7.39200 26 -0.20615 7.70432 27 -0.20719 8.01664 28 -0.20810 8.32898 29 -0.20891 8.64132 30 -0.20962 8.95366 31 -0.21023 9.26601 32 -0.21077 9.57835 33 -0.21123 9.89069 34 -0.21162 10.20301 35 -0.21195 10.51529 36 -0.21222 10.82753 37 -0.21245 11.13969 38 -0.21263 11.45176 39 -0.21279 11.76378 40 -0.21292 12.07581 41 -0.21304 12.38792 42 -0.21315 12.70011 43 -0.21324 13.01238 44 -0.21333 13.32468 45 -0.21342 13.63699 46 -0.21350 13.94932 47 -0.21357 14.26164 48 -0.21364 14.57396 49 -0.21370 14.88629 50 -0.21375 15.19861 51 -0.21379 15.51093 -------------------------------------------------------------------------- Total number of points: 50 Total number of gradient calculations: 52 Total number of Hessian calculations: 51 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.096046 -0.009657 0.764061 2 6 0 -0.062161 0.766066 1.339166 3 1 0 2.029053 0.435738 1.099140 4 1 0 1.074657 -1.032730 1.124464 5 6 0 -0.989792 0.265457 2.126798 6 1 0 -0.104342 1.805198 1.057961 7 1 0 -1.795638 0.865384 2.504593 8 1 0 -0.984717 -0.767398 2.424686 9 6 0 1.078996 -0.006429 -0.787986 10 6 0 -0.102927 -0.764844 -1.337348 11 1 0 1.997717 -0.465519 -1.143435 12 1 0 1.064817 1.016908 -1.147998 13 6 0 -1.040151 -0.250445 -2.104471 14 1 0 -0.154278 -1.803283 -1.055109 15 1 0 -1.862896 -0.838328 -2.464351 16 1 0 -1.026352 0.782269 -2.402572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507957 0.000000 3 H 1.086811 2.130706 0.000000 4 H 1.084909 2.138720 1.751546 0.000000 5 C 2.506683 1.315855 3.193510 2.636648 0.000000 6 H 2.195679 1.077335 2.535447 3.073809 2.072978 7 H 3.486686 2.091178 4.097335 3.707585 1.073326 8 H 2.767927 2.093078 3.505341 2.449898 1.074966 9 C 1.552144 2.534514 2.158556 2.170432 3.584658 10 C 2.534514 3.083679 3.453000 2.742076 3.721338 11 H 2.158556 3.453000 2.417104 2.513391 4.489317 12 H 2.170432 2.742076 2.513391 3.060260 3.938323 13 C 3.584661 3.721343 4.489319 3.938325 4.262902 14 H 2.844255 3.513203 3.797492 2.618124 3.886169 15 H 4.456980 4.503717 5.428534 4.641831 4.802010 16 H 3.893492 3.864004 4.660211 4.488701 4.558906 6 7 8 9 10 6 H 0.000000 7 H 2.415880 0.000000 8 H 3.043230 1.824817 0.000000 9 C 2.844258 4.456978 3.893488 0.000000 10 C 3.513207 4.503712 3.863995 1.507957 0.000000 11 H 3.797493 5.428532 4.660208 1.086811 2.130705 12 H 2.618127 4.641829 4.488698 1.084909 2.138720 13 C 3.886179 4.802011 4.558902 2.506683 1.315855 14 H 4.181949 4.742081 3.724468 2.195679 1.077335 15 H 4.742091 5.253338 4.967788 3.486687 2.091178 16 H 3.724483 4.967794 5.070071 2.767927 2.093078 11 12 13 14 15 11 H 0.000000 12 H 1.751546 0.000000 13 C 3.193508 2.636649 0.000000 14 H 2.535449 3.073809 2.072978 0.000000 15 H 4.097333 3.707585 1.073326 2.415880 0.000000 16 H 3.505338 2.449898 1.074966 3.043230 1.824817 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5704535 2.2573700 1.8158665 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.16967 -11.16942 -11.16863 -11.16843 -11.15423 Alpha occ. eigenvalues -- -11.15423 -1.09884 -1.04765 -0.97675 -0.86520 Alpha occ. eigenvalues -- -0.75751 -0.75501 -0.64779 -0.63612 -0.60036 Alpha occ. eigenvalues -- -0.59587 -0.55549 -0.52059 -0.50159 -0.47272 Alpha occ. eigenvalues -- -0.46654 -0.36015 -0.35718 Alpha virt. eigenvalues -- 0.19305 0.19310 0.28421 0.28937 0.30623 Alpha virt. eigenvalues -- 0.32676 0.33145 0.35983 0.36215 0.37616 Alpha virt. eigenvalues -- 0.38422 0.38673 0.43745 0.50262 0.52782 Alpha virt. eigenvalues -- 0.59445 0.61905 0.84861 0.89941 0.93244 Alpha virt. eigenvalues -- 0.94413 0.94977 1.01844 1.02650 1.05383 Alpha virt. eigenvalues -- 1.08900 1.09176 1.11895 1.12264 1.14777 Alpha virt. eigenvalues -- 1.19775 1.22864 1.28095 1.30642 1.34593 Alpha virt. eigenvalues -- 1.34980 1.37130 1.40163 1.40355 1.44181 Alpha virt. eigenvalues -- 1.46274 1.48907 1.62435 1.62962 1.66485 Alpha virt. eigenvalues -- 1.71871 1.77664 1.97629 2.18431 2.27211 Alpha virt. eigenvalues -- 2.48392 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.459518 0.268479 0.387651 0.391177 -0.078535 -0.041337 2 C 0.268479 5.267549 -0.048532 -0.050072 0.548486 0.398224 3 H 0.387651 -0.048532 0.504365 -0.023282 0.000842 -0.000385 4 H 0.391177 -0.050072 -0.023282 0.500469 0.001906 0.002265 5 C -0.078535 0.548486 0.000842 0.001906 5.186173 -0.040363 6 H -0.041337 0.398224 -0.000385 0.002265 -0.040363 0.462202 7 H 0.002623 -0.051173 -0.000063 0.000055 0.396291 -0.002169 8 H -0.001995 -0.054806 0.000069 0.002353 0.399844 0.002327 9 C 0.246998 -0.091481 -0.044795 -0.041259 0.000758 -0.000244 10 C -0.091481 0.001233 0.003916 -0.001451 0.000796 0.000150 11 H -0.044795 0.003916 -0.001513 -0.001050 -0.000048 -0.000031 12 H -0.041259 -0.001451 -0.001050 0.002897 0.000109 0.001940 13 C 0.000758 0.000796 -0.000048 0.000109 -0.000029 0.000031 14 H -0.000244 0.000150 -0.000031 0.001940 0.000031 0.000014 15 H -0.000071 0.000007 0.000001 0.000000 0.000008 0.000001 16 H -0.000005 0.000052 0.000000 0.000005 0.000001 0.000032 7 8 9 10 11 12 1 C 0.002623 -0.001995 0.246998 -0.091481 -0.044795 -0.041259 2 C -0.051173 -0.054806 -0.091481 0.001233 0.003916 -0.001451 3 H -0.000063 0.000069 -0.044795 0.003916 -0.001513 -0.001050 4 H 0.000055 0.002353 -0.041259 -0.001451 -0.001050 0.002897 5 C 0.396291 0.399844 0.000758 0.000796 -0.000048 0.000109 6 H -0.002169 0.002327 -0.000244 0.000150 -0.000031 0.001940 7 H 0.467602 -0.021814 -0.000071 0.000007 0.000001 0.000000 8 H -0.021814 0.471642 -0.000005 0.000052 0.000000 0.000005 9 C -0.000071 -0.000005 5.459519 0.268479 0.387651 0.391177 10 C 0.000007 0.000052 0.268479 5.267549 -0.048532 -0.050072 11 H 0.000001 0.000000 0.387651 -0.048532 0.504365 -0.023282 12 H 0.000000 0.000005 0.391177 -0.050072 -0.023282 0.500469 13 C 0.000008 0.000001 -0.078535 0.548486 0.000842 0.001906 14 H 0.000001 0.000032 -0.041337 0.398224 -0.000385 0.002265 15 H 0.000000 0.000000 0.002623 -0.051173 -0.000063 0.000055 16 H 0.000000 0.000000 -0.001995 -0.054806 0.000069 0.002353 13 14 15 16 1 C 0.000758 -0.000244 -0.000071 -0.000005 2 C 0.000796 0.000150 0.000007 0.000052 3 H -0.000048 -0.000031 0.000001 0.000000 4 H 0.000109 0.001940 0.000000 0.000005 5 C -0.000029 0.000031 0.000008 0.000001 6 H 0.000031 0.000014 0.000001 0.000032 7 H 0.000008 0.000001 0.000000 0.000000 8 H 0.000001 0.000032 0.000000 0.000000 9 C -0.078535 -0.041337 0.002623 -0.001995 10 C 0.548486 0.398224 -0.051173 -0.054806 11 H 0.000842 -0.000385 -0.000063 0.000069 12 H 0.001906 0.002265 0.000055 0.002353 13 C 5.186173 -0.040363 0.396291 0.399844 14 H -0.040363 0.462202 -0.002169 0.002327 15 H 0.396291 -0.002169 0.467602 -0.021814 16 H 0.399844 0.002327 -0.021814 0.471642 Mulliken charges: 1 1 C -0.457484 2 C -0.191378 3 H 0.222854 4 H 0.213936 5 C -0.416270 6 H 0.217345 7 H 0.208702 8 H 0.202294 9 C -0.457483 10 C -0.191378 11 H 0.222854 12 H 0.213936 13 C -0.416271 14 H 0.217345 15 H 0.208702 16 H 0.202294 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.020693 2 C 0.025967 5 C -0.005274 9 C -0.020693 10 C 0.025967 13 C -0.005274 APT charges: 1 1 C -0.914599 2 C -0.478766 3 H 0.501175 4 H 0.382608 5 C -0.904830 6 H 0.420195 7 H 0.595938 8 H 0.398280 9 C -0.914599 10 C -0.478765 11 H 0.501174 12 H 0.382608 13 C -0.904831 14 H 0.420194 15 H 0.595938 16 H 0.398281 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.030817 2 C -0.058571 5 C 0.089387 9 C -0.030816 10 C -0.058571 13 C 0.089388 Electronic spatial extent (au): = 726.0268 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3667 Y= -0.0027 Z= -0.0040 Tot= 0.3667 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.2369 YY= -36.6196 ZZ= -41.6135 XY= -0.0032 XZ= -0.0474 YZ= -1.3798 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5865 YY= 2.2037 ZZ= -2.7902 XY= -0.0032 XZ= -0.0474 YZ= -1.3798 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.6618 YYY= 0.0294 ZZZ= 0.2520 XYY= -1.3256 XXY= -0.0552 XXZ= -0.1960 XZZ= -7.6349 YZZ= 0.0872 YYZ= 0.0353 XYZ= -1.3948 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -257.2118 YYYY= -119.3182 ZZZZ= -659.2788 XXXY= 0.0936 XXXZ= -1.8052 YYYX= -0.1143 YYYZ= -57.2632 ZZZX= -3.4388 ZZZY= -73.6531 XXYY= -63.0271 XXZZ= -132.0889 YYZZ= -121.4963 XXYZ= -12.4334 YYXZ= -0.8830 ZZXY= -0.4587 N-N= 2.191342259004D+02 E-N=-9.765268819073D+02 KE= 2.312751743915D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 52.106 -0.130 47.335 -0.178 -8.656 41.723 This type of calculation cannot be archived. IF YOU BELIEVE CERTAIN WORDS, YOU BELIEVE THEIR HIDDEN ARGUMENTS. WHEN YOU BELIEVE SOMETHING IS RIGHT OR WRONG, TRUE OR FALSE, YOU BELIEVE THE ASSUMPTIONS IN THE WORDS WHICH EXPRESS THE ARGUMENTS. SUCH ASSUMPTIONS ARE OFTEN FULL OF HOLES, BUT REMAIN MOST PRECIOUS TO THE CONVINCED. -- THE OPEN-ENDED PROOF FROM THE PANOPLIA PROPHETICA CHILDREN OF DUNE BY FRANK HERBERT Job cpu time: 0 days 0 hours 17 minutes 16.6 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 21 14:49:08 2014.